From 61146604c8214638aad805bf1c6b0b5b92a57687 Mon Sep 17 00:00:00 2001 From: JeanFromentNILU <152256845+JeanFromentNILU@users.noreply.github.com> Date: Mon, 2 Sep 2024 13:41:14 +0200 Subject: [PATCH 1/4] EI spectrum from NILU NILU, MILK --- NILU/MSBNK-NILU-NL0001.txt | 80 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 80 insertions(+) create mode 100644 NILU/MSBNK-NILU-NL0001.txt diff --git a/NILU/MSBNK-NILU-NL0001.txt b/NILU/MSBNK-NILU-NL0001.txt new file mode 100644 index 0000000000..c418cacfab --- /dev/null +++ b/NILU/MSBNK-NILU-NL0001.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-NILU-NL0001 +RECORD_TITLE: 6:2 FTBr; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: 6:2 FTBr +CH$NAME: 1H,1H,2H,2H-Perfluorooctyl bromide +CH$COMPOUND_CLASS: Non-Natural Product; Per- and polyfluoroalkyl substances (PFAS) +CH$FORMULA: C8H4BrF13 +CH$EXACT_MASS:425.928879 +CH$SMILES: C(CBr)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C8H4BrF13/c9-2-1-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1-2H2 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 763.5915 +MS$FOCUSED_ION: BASE_PEAK 77.01971 +PK$SPLASH: splash10-05r3-9600000000-6e8f11f7afe9c97c0b4c +PK$NUM_PEAK: 55 +PK$PEAK: m/z int. rel.int. +51.00412 7721918 5.658 +57.01353 1620634 1.187 +65.01975 13826560 10.13 +68.99468 52927896 38.778 +75.00413 4579846 3.355 +77.01971 130060840 95.29 +78.02312 4587764 3.361 +89.01978 5350402 3.92 +92.93354 41817084 30.638 +92.99477 3277919 2.402 +94.93147 39887248 29.224 +95.01039 10235505 7.499 +96.98969 2357623 1.727 +99.99313 12662653 9.277 +106.93147 1434364 1.051 +106.94916 27277146 19.985 +108.01821 3922581 2.874 +108.94713 28470678 20.859 +109.02605 4055993 2.972 +110.92406 8341659 6.112 +112.92201 8781000 6.433 +113.00095 10673505 7.82 +115.0166 7545636 5.528 +118.99153 19013334 13.93 +119.0104 2470868 1.81 +127.01657 4626538 3.39 +128.91463 3696500 2.708 +130.91261 3936830 2.884 +130.99152 41213820 30.196 +131.99487 1381720 1.012 +133.0136 4452393 3.262 +134.94405 1900100 1.392 +136.94202 2824604 2.069 +137.0009 1544562 1.132 +139.01656 2198554 1.611 +145.00716 7080304 5.187 +154.93019 2350272 1.722 +156.92816 2216820 1.624 +156.94592 18346052 13.441 +158.94385 16896870 12.38 +162.99773 4161410 3.049 +168.98819 2848449 2.087 +169.00708 1549945 1.136 +180.98827 5144968 3.77 +191.00099 4848739 3.552 +207.00388 2073725 1.519 +212.99451 7847766 5.75 +225.04295 3082489 2.258 +230.98515 1610096 1.18 +242.98508 2269200 1.663 +257.00092 3948520 2.893 +262.99149 5219620 3.824 +277.00693 2605992 1.909 +280.98181 1819660 1.333 +327.00384 2231622 1.635 +// + From cc4760818457eff5429a328e8dbd6a56b068df01 Mon Sep 17 00:00:00 2001 From: JeanFromentNILU <152256845+JeanFromentNILU@users.noreply.github.com> Date: Mon, 2 Sep 2024 13:45:32 +0200 Subject: [PATCH 2/4] EI spectra from NILU NILU, MILK --- NILU/MSBNK-NILU-NL0002.txt | 202 ++++++++++++ NILU/MSBNK-NILU-NL0003.txt | 170 ++++++++++ NILU/MSBNK-NILU-NL0004.txt | 258 ++++++++++++++++ NILU/MSBNK-NILU-NL0005.txt | 150 +++++++++ NILU/MSBNK-NILU-NL0006.txt | 208 +++++++++++++ NILU/MSBNK-NILU-NL0007.txt | 170 ++++++++++ NILU/MSBNK-NILU-NL0008.txt | 229 ++++++++++++++ NILU/MSBNK-NILU-NL0009.txt | 594 +++++++++++++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0010.txt | 596 +++++++++++++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0011.txt | 619 +++++++++++++++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0012.txt | 604 ++++++++++++++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0013.txt | 379 +++++++++++++++++++++++ NILU/MSBNK-NILU-NL0014.txt | 301 ++++++++++++++++++ NILU/MSBNK-NILU-NL0015.txt | 374 ++++++++++++++++++++++ NILU/MSBNK-NILU-NL0016.txt | 53 ++++ NILU/MSBNK-NILU-NL0017.txt | 110 +++++++ NILU/MSBNK-NILU-NL0018.txt | 48 +++ NILU/MSBNK-NILU-NL0019.txt | 53 ++++ NILU/MSBNK-NILU-NL0020.txt | 48 +++ NILU/MSBNK-NILU-NL0021.txt | 101 ++++++ NILU/MSBNK-NILU-NL0022.txt | 76 +++++ NILU/MSBNK-NILU-NL0023.txt | 69 +++++ NILU/MSBNK-NILU-NL0024.txt | 60 ++++ NILU/MSBNK-NILU-NL0025.txt | 85 +++++ NILU/MSBNK-NILU-NL0026.txt | 70 +++++ NILU/MSBNK-NILU-NL0027.txt | 107 +++++++ NILU/MSBNK-NILU-NL0028.txt | 69 +++++ NILU/MSBNK-NILU-NL0029.txt | 123 ++++++++ NILU/MSBNK-NILU-NL0030.txt | 98 ++++++ NILU/MSBNK-NILU-NL0031.txt | 96 ++++++ NILU/MSBNK-NILU-NL0032.txt | 152 +++++++++ NILU/MSBNK-NILU-NL0033.txt | 48 +++ NILU/MSBNK-NILU-NL0034.txt | 55 ++++ NILU/MSBNK-NILU-NL0035.txt | 32 ++ NILU/MSBNK-NILU-NL0036.txt | 40 +++ NILU/MSBNK-NILU-NL0037.txt | 42 +++ NILU/MSBNK-NILU-NL0038.txt | 62 ++++ NILU/MSBNK-NILU-NL0039.txt | 46 +++ NILU/MSBNK-NILU-NL0040.txt | 35 +++ NILU/MSBNK-NILU-NL0041.txt | 33 ++ NILU/MSBNK-NILU-NL0042.txt | 46 +++ NILU/MSBNK-NILU-NL0043.txt | 36 +++ NILU/MSBNK-NILU-NL0044.txt | 35 +++ NILU/MSBNK-NILU-NL0045.txt | 37 +++ NILU/MSBNK-NILU-NL0046.txt | 87 ++++++ NILU/MSBNK-NILU-NL0047.txt | 64 ++++ NILU/MSBNK-NILU-NL0049.txt | 118 +++++++ NILU/MSBNK-NILU-NL0050.txt | 112 +++++++ NILU/MSBNK-NILU-NL0051.txt | 147 +++++++++ NILU/MSBNK-NILU-NL0052.txt | 146 +++++++++ NILU/MSBNK-NILU-NL0053.txt | 221 +++++++++++++ NILU/MSBNK-NILU-NL0054.txt | 46 +++ NILU/MSBNK-NILU-NL0055.txt | 93 ++++++ NILU/MSBNK-NILU-NL0056.txt | 76 +++++ NILU/MSBNK-NILU-NL0057.txt | 267 ++++++++++++++++ NILU/MSBNK-NILU-NL0058.txt | 88 ++++++ NILU/MSBNK-NILU-NL0059.txt | 39 +++ NILU/MSBNK-NILU-NL0060.txt | 46 +++ NILU/MSBNK-NILU-NL0061.txt | 74 +++++ NILU/MSBNK-NILU-NL0062.txt | 53 ++++ NILU/MSBNK-NILU-NL0063.txt | 43 +++ NILU/MSBNK-NILU-NL0064.txt | 106 +++++++ NILU/MSBNK-NILU-NL0065.txt | 107 +++++++ NILU/MSBNK-NILU-NL0066.txt | 84 +++++ NILU/MSBNK-NILU-NL0067.txt | 92 ++++++ NILU/MSBNK-NILU-NL0068.txt | 104 +++++++ NILU/MSBNK-NILU-NL0069.txt | 104 +++++++ NILU/MSBNK-NILU-NL0070.txt | 78 +++++ NILU/MSBNK-NILU-NL0071.txt | 69 +++++ NILU/MSBNK-NILU-NL0072.txt | 47 +++ NILU/MSBNK-NILU-NL0073.txt | 568 ++++++++++++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0074.txt | 552 +++++++++++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0075.txt | 517 +++++++++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0076.txt | 495 +++++++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0077.txt | 451 +++++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0078.txt | 400 ++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0079.txt | 406 ++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0080.txt | 382 +++++++++++++++++++++++ NILU/MSBNK-NILU-NL0081.txt | 391 +++++++++++++++++++++++ NILU/MSBNK-NILU-NL0082.txt | 442 ++++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0083.txt | 443 ++++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0084.txt | 355 +++++++++++++++++++++ NILU/MSBNK-NILU-NL0085.txt | 295 ++++++++++++++++++ NILU/MSBNK-NILU-NL0086.txt | 361 +++++++++++++++++++++ NILU/MSBNK-NILU-NL0087.txt | 401 ++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0088.txt | 262 ++++++++++++++++ NILU/MSBNK-NILU-NL0089.txt | 465 ++++++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0090.txt | 459 +++++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0091.txt | 474 ++++++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0092.txt | 431 ++++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0093.txt | 431 ++++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0094.txt | 402 ++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0095.txt | 380 +++++++++++++++++++++++ NILU/MSBNK-NILU-NL0096.txt | 347 +++++++++++++++++++++ NILU/MSBNK-NILU-NL0097.txt | 263 ++++++++++++++++ NILU/MSBNK-NILU-NL0098.txt | 285 +++++++++++++++++ NILU/MSBNK-NILU-NL0099.txt | 249 +++++++++++++++ 97 files changed, 20237 insertions(+) create mode 100644 NILU/MSBNK-NILU-NL0002.txt create mode 100644 NILU/MSBNK-NILU-NL0003.txt create mode 100644 NILU/MSBNK-NILU-NL0004.txt create mode 100644 NILU/MSBNK-NILU-NL0005.txt create mode 100644 NILU/MSBNK-NILU-NL0006.txt create mode 100644 NILU/MSBNK-NILU-NL0007.txt create mode 100644 NILU/MSBNK-NILU-NL0008.txt create mode 100644 NILU/MSBNK-NILU-NL0009.txt create mode 100644 NILU/MSBNK-NILU-NL0010.txt create mode 100644 NILU/MSBNK-NILU-NL0011.txt create mode 100644 NILU/MSBNK-NILU-NL0012.txt create mode 100644 NILU/MSBNK-NILU-NL0013.txt create mode 100644 NILU/MSBNK-NILU-NL0014.txt create mode 100644 NILU/MSBNK-NILU-NL0015.txt create mode 100644 NILU/MSBNK-NILU-NL0016.txt create mode 100644 NILU/MSBNK-NILU-NL0017.txt create mode 100644 NILU/MSBNK-NILU-NL0018.txt create mode 100644 NILU/MSBNK-NILU-NL0019.txt create mode 100644 NILU/MSBNK-NILU-NL0020.txt create mode 100644 NILU/MSBNK-NILU-NL0021.txt create mode 100644 NILU/MSBNK-NILU-NL0022.txt create mode 100644 NILU/MSBNK-NILU-NL0023.txt create mode 100644 NILU/MSBNK-NILU-NL0024.txt create mode 100644 NILU/MSBNK-NILU-NL0025.txt create mode 100644 NILU/MSBNK-NILU-NL0026.txt create mode 100644 NILU/MSBNK-NILU-NL0027.txt create mode 100644 NILU/MSBNK-NILU-NL0028.txt create mode 100644 NILU/MSBNK-NILU-NL0029.txt create mode 100644 NILU/MSBNK-NILU-NL0030.txt create mode 100644 NILU/MSBNK-NILU-NL0031.txt create mode 100644 NILU/MSBNK-NILU-NL0032.txt create mode 100644 NILU/MSBNK-NILU-NL0033.txt create mode 100644 NILU/MSBNK-NILU-NL0034.txt create mode 100644 NILU/MSBNK-NILU-NL0035.txt create mode 100644 NILU/MSBNK-NILU-NL0036.txt create mode 100644 NILU/MSBNK-NILU-NL0037.txt create mode 100644 NILU/MSBNK-NILU-NL0038.txt create mode 100644 NILU/MSBNK-NILU-NL0039.txt create mode 100644 NILU/MSBNK-NILU-NL0040.txt create mode 100644 NILU/MSBNK-NILU-NL0041.txt create mode 100644 NILU/MSBNK-NILU-NL0042.txt create mode 100644 NILU/MSBNK-NILU-NL0043.txt create mode 100644 NILU/MSBNK-NILU-NL0044.txt create mode 100644 NILU/MSBNK-NILU-NL0045.txt create mode 100644 NILU/MSBNK-NILU-NL0046.txt create mode 100644 NILU/MSBNK-NILU-NL0047.txt create mode 100644 NILU/MSBNK-NILU-NL0049.txt create mode 100644 NILU/MSBNK-NILU-NL0050.txt create mode 100644 NILU/MSBNK-NILU-NL0051.txt create mode 100644 NILU/MSBNK-NILU-NL0052.txt create mode 100644 NILU/MSBNK-NILU-NL0053.txt create mode 100644 NILU/MSBNK-NILU-NL0054.txt create mode 100644 NILU/MSBNK-NILU-NL0055.txt create mode 100644 NILU/MSBNK-NILU-NL0056.txt create mode 100644 NILU/MSBNK-NILU-NL0057.txt create mode 100644 NILU/MSBNK-NILU-NL0058.txt create mode 100644 NILU/MSBNK-NILU-NL0059.txt create mode 100644 NILU/MSBNK-NILU-NL0060.txt create mode 100644 NILU/MSBNK-NILU-NL0061.txt create mode 100644 NILU/MSBNK-NILU-NL0062.txt create mode 100644 NILU/MSBNK-NILU-NL0063.txt create mode 100644 NILU/MSBNK-NILU-NL0064.txt create mode 100644 NILU/MSBNK-NILU-NL0065.txt create mode 100644 NILU/MSBNK-NILU-NL0066.txt create mode 100644 NILU/MSBNK-NILU-NL0067.txt create mode 100644 NILU/MSBNK-NILU-NL0068.txt create mode 100644 NILU/MSBNK-NILU-NL0069.txt create mode 100644 NILU/MSBNK-NILU-NL0070.txt create mode 100644 NILU/MSBNK-NILU-NL0071.txt create mode 100644 NILU/MSBNK-NILU-NL0072.txt create mode 100644 NILU/MSBNK-NILU-NL0073.txt create mode 100644 NILU/MSBNK-NILU-NL0074.txt create mode 100644 NILU/MSBNK-NILU-NL0075.txt create mode 100644 NILU/MSBNK-NILU-NL0076.txt create mode 100644 NILU/MSBNK-NILU-NL0077.txt create mode 100644 NILU/MSBNK-NILU-NL0078.txt create mode 100644 NILU/MSBNK-NILU-NL0079.txt create mode 100644 NILU/MSBNK-NILU-NL0080.txt create mode 100644 NILU/MSBNK-NILU-NL0081.txt create mode 100644 NILU/MSBNK-NILU-NL0082.txt create mode 100644 NILU/MSBNK-NILU-NL0083.txt create mode 100644 NILU/MSBNK-NILU-NL0084.txt create mode 100644 NILU/MSBNK-NILU-NL0085.txt create mode 100644 NILU/MSBNK-NILU-NL0086.txt create mode 100644 NILU/MSBNK-NILU-NL0087.txt create mode 100644 NILU/MSBNK-NILU-NL0088.txt create mode 100644 NILU/MSBNK-NILU-NL0089.txt create mode 100644 NILU/MSBNK-NILU-NL0090.txt create mode 100644 NILU/MSBNK-NILU-NL0091.txt create mode 100644 NILU/MSBNK-NILU-NL0092.txt create mode 100644 NILU/MSBNK-NILU-NL0093.txt create mode 100644 NILU/MSBNK-NILU-NL0094.txt create mode 100644 NILU/MSBNK-NILU-NL0095.txt create mode 100644 NILU/MSBNK-NILU-NL0096.txt create mode 100644 NILU/MSBNK-NILU-NL0097.txt create mode 100644 NILU/MSBNK-NILU-NL0098.txt create mode 100644 NILU/MSBNK-NILU-NL0099.txt diff --git a/NILU/MSBNK-NILU-NL0002.txt b/NILU/MSBNK-NILU-NL0002.txt new file mode 100644 index 0000000000..1f9a9a6be0 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0002.txt @@ -0,0 +1,202 @@ +ACCESSION: MSBNK-NILU-NL0001 +RECORD_TITLE: 6:2 FTI; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: 6:2 FTI +CH$NAME: 1H,1H,2H,2H-Perfluorohexyl iodide +CH$COMPOUND_CLASS: Non-Natural Product +CH$FORMULA: C6H4F9I +CH$EXACT_MASS: 373.92140 +CH$SMILES: C(CI)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C6H4F9I/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h1-2H2 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 843.5806 +MS$FOCUSED_ION: BASE_PEAK 140.9195 +PK$SPLASH: splash10-004i-4910000000-f9aa6e9b639ceb36f7f3 +PK$NUM_PEAK: 177 +PK$PEAK: m/z int. rel.int. +51.0041 11201716 104.644 +52.00749 316129 2.953 +56.00571 245709 2.295 +57.01353 3022617 28.237 +59.02918 2958749 27.64 +64.01193 1157512 10.813 +65.01971 20619542 192.623 +66.02312 606856 5.669 +66.99901 138378 1.293 +68.98414 209187 1.954 +68.99465 79819040 745.653 +69.01351 314806 2.941 +69.99806 960314 8.971 +70.02137 141354 1.32 +73.99627 330621 3.089 +74.98773 258808 2.418 +75.0041 7010634 65.492 +76.01195 933258 8.718 +77.00732 234902 2.194 +77.01973 89532488 836.394 +77.0386 192432 1.798 +78.02312 6444309 60.201 +79.03541 1199299 11.204 +80.9947 156633 1.463 +81.01357 129179 1.207 +82.00251 415838 3.885 +83.01033 1320493 12.336 +87.00413 158772 1.483 +88.01195 2034507 19.006 +89.01974 10057650 93.956 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NILU +CH$NAME: 6:3 FTOH +CH$NAME: 4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononan-1-ol +CH$COMPOUND_CLASS: Non-Natural Product; Fluoroalcohol +CH$FORMULA: C9H7F13O +CH$EXACT_MASS: 378.02893 +CH$SMILES: C(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CO +CH$IUPAC:InChI=1S/C9H7F13O/c10-4(11,2-1-3-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h23H,1-3H2 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 855.3092 +MS$FOCUSED_ION: BASE_PEAK 107.0303 +PK$SPLASH: splash10-0a4i-5900000000-4befb506452c9ea02ca2 +PK$NUM_PEAK: 145 +PK$PEAK: m/z int. rel.int. +51.00413 4905934 26.871 +51.02299 406971 2.229 +55.01791 356030 1.95 +57.01355 2739256 15.003 +57.03352 6986978 38.269 +58.02139 320129 1.753 +58.03691 308606 1.69 +59.02922 27335894 149.723 +60.03257 1512185 8.282 +61.00846 524381 2.872 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598866 3.28 +294.99762 225376 1.234 +312.98816 334919 1.834 +318.99747 217104 1.189 +324.98807 342676 1.877 +330.97879 190495 1.043 +339.00375 731825 4.008 +344.99429 465979 2.552 +362.98486 531120 2.909 +389.0007 332827 1.823 +460.98309 684427 3.749 +476.00626 1415326 7.752 +// + diff --git a/NILU/MSBNK-NILU-NL0004.txt b/NILU/MSBNK-NILU-NL0004.txt new file mode 100644 index 0000000000..daf61e1156 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0004.txt @@ -0,0 +1,258 @@ +ACCESSION: MSBNK-NILU-NL0004 +RECORD_TITLE: 7:3-FTI-iso; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: 7:3-FTI-iso +CH$NAME: 2-Iodo-1H,1H,1H,2H,3H,3H-perfluorodecane +CH$COMPOUND_CLASS: Non-Natural Product; Perfluorinated compound; Iodoalkanes +CH$FORMULA: C10H6F15I +CH$EXACT_MASS: 537.92747 +CH$SMILES: CC(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I +CH$IUPAC: 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15.034 +351.00382 408994 4.613 +362.98477 226245 2.552 +371.00992 1482060 16.715 +372.01825 133307 1.503 +391.01602 26822280 302.506 +392.01956 2901726 32.726 +393.02301 109362 1.233 +411.02234 14034926 158.288 +412.02582 1430578 16.134 +// + diff --git a/NILU/MSBNK-NILU-NL0005.txt b/NILU/MSBNK-NILU-NL0005.txt new file mode 100644 index 0000000000..41b703458f --- /dev/null +++ b/NILU/MSBNK-NILU-NL0005.txt @@ -0,0 +1,150 @@ +ACCESSION: MSBNK-NILU-NL0005 +RECORD_TITLE: 8:2 FTI; GC-EI-FT; MS; Positive +DATE: 2023.09.07 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME:8:2 FTI +CH$NAME: 2-(perfluorooctyl)ethyl iodide +CH$COMPOUND_CLASS: Non-Natural Product; Fluoroalkyl iodide +CH$FORMULA: C10H4F17I +CH$EXACT_MASS: 573.90863 +CH$SMILES: C(CI)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C10H4F17I/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid 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15.567 +312.98825 242789 119.603 +341.01782 2411 1.188 +356.99451 196957 97.025 +362.98511 257265 126.734 +377.00046 194105 95.62 +380.97562 223800 110.248 +426.99719 917620 452.038 +573.90918 1306515 643.615 +574.91382 134750 66.38 +// + diff --git a/NILU/MSBNK-NILU-NL0006.txt b/NILU/MSBNK-NILU-NL0006.txt new file mode 100644 index 0000000000..8d2ea09400 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0006.txt @@ -0,0 +1,208 @@ +ACCESSION: MSBNK-NILU-NL0006 +RECORD_TITLE: 8:2-FTBr; GC-EI-FT; MS; Positive +DATE: 2023.09.07 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: 8:2-FTBr +CH$NAME: 2-Perfluorooctyl ethyl bromide +CH$COMPOUND_CLASS: Non-Natural Product; Per- and Polyfluoroalkyl Substance (PFAS) +CH$FORMULA: C10H4BrF17 +CH$EXACT_MASS: 525.92249 +CH$SMILES: C(CBr)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C10H4BrF17/c11-2-1-3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28/h1-2H2 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 866.4648 +MS$FOCUSED_ION: BASE_PEAK 77.01971 +PK$SPLASH: splash10-05r0-9800000000-00c8a58d8c1d487ef885 +PK$NUM_PEAK: 183 +PK$PEAK: m/z int. rel.int. +51.0041 12533072 44.468 +52.0075 313470 1.112 +57.01354 2642350 9.375 +59.02919 1842620 6.538 +64.01195 1202551 4.267 +65.01971 28128430 99.801 +66.02314 716983 2.544 +68.99464 96660872 342.957 +69.00507 328418 1.165 +69.99808 1064024 3.775 +73.99628 323774 1.149 +74.98779 409183 1.452 +75.00412 7396896 26.245 +76.01195 1210370 4.294 +77.00707 986360 3.5 +77.01971 281563360 999 +77.0321 1288267 4.571 +78.02312 12191976 43.258 +78.91783 1680126 5.961 +79.03542 595546 2.113 +79.92564 1398946 4.964 +80.9158 1692431 6.005 +80.99473 324843 1.153 +81.92362 1495242 5.305 +82.00252 559119 1.984 +83.01035 1219945 4.328 +88.01197 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501329 1.779 +242.98518 1165758 4.136 +245.00087 720621 2.557 +248.99455 523976 1.859 +254.98514 323442 1.148 +257.00082 547792 1.944 +262.99152 1455781 5.165 +269.00092 2343998 8.317 +274.99149 934716 3.316 +277.00705 335219 1.189 +280.982 1861200 6.604 +286.99136 566376 2.01 +292.982 1241273 4.404 +294.99753 530972 1.884 +306.99759 875499 3.106 +312.98819 6929566 24.586 +313.99152 511254 1.814 +318.99756 718418 2.549 +330.97864 715452 2.538 +336.98801 523743 1.858 +342.97858 497282 1.764 +344.99435 309273 1.097 +356.99429 2645029 9.385 +362.98492 4364032 15.484 +363.98837 338497 1.201 +377.00043 7190187 25.511 +378.00384 687029 2.438 +380.97543 3536679 12.548 +381.97897 284880 1.011 +394.99109 282472 1.002 +406.99106 1092828 3.877 +426.99704 7286714 25.854 +428.00064 613917 2.178 +447.00339 1371538 4.866 +525.92224 707479 2.51 +527.92017 580557 2.06 +// + diff --git a/NILU/MSBNK-NILU-NL0007.txt b/NILU/MSBNK-NILU-NL0007.txt new file mode 100644 index 0000000000..655f45839b --- /dev/null +++ b/NILU/MSBNK-NILU-NL0007.txt @@ -0,0 +1,170 @@ +ACCESSION: MSBNK-NILU-NL0007 +RECORD_TITLE: 8:3-FT(OH)2; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: 8:3-FT(OH)2 +CH$NAME: 1H,1H,2H,3H,3H-Perfluoroundecan-1,2-diol +CH$COMPOUND_CLASS: Non-Natural Product; Polyfluoroalcohol +CH$FORMULA: C11H7F17O2 +CH$EXACT_MASS: 494.01746 +CH$SMILES: C(C(CO)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C11H7F17O2/c12-4(13,1-3(30)2-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3,29-30H,1-2H2 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 854.6895 +MS$FOCUSED_ION: BASE_PEAK 107.0303 +PK$SPLASH: splash10-0a4i-5900000000-4befb506452c9ea02ca2 +PK$NUM_PEAK: 145 +PK$PEAK: m/z int. rel.int. +51.00413 4905934 26.871 +51.02299 406971 2.229 +55.01791 356030 1.95 +57.01355 2739256 15.003 +57.03352 6986978 38.269 +58.02139 320129 1.753 +58.03691 308606 1.69 +59.02922 27335894 149.723 +60.03257 1512185 8.282 +61.00846 524381 2.872 +64.01197 1994290 10.923 +65.01977 3256494 17.836 +66.99903 194515 1.065 +68.9947 57612948 315.555 +69.01354 307191 1.683 +69.99809 745642 4.084 +70.0214 199934 1.095 +70.99281 197036 1.079 +71.0292 3983819 21.82 +72.03257 209322 1.146 +73.00848 957100 5.242 +73.99631 238819 1.308 +75.00414 6865459 37.603 +76.01196 2395479 13.12 +77.01974 30679728 168.038 +78.02316 1669356 9.143 +79.03544 2445886 13.396 +80.99474 407822 2.234 +81.01476 363844 1.993 +82.00255 392780 2.151 +83.01036 1122048 6.146 +87.00417 223952 1.227 +87.02416 1207059 6.611 +88.01198 1636308 8.962 +88.03197 619915 3.395 +89.01977 8673501 47.506 +90.02766 2156070 11.809 +90.99908 2543610 13.932 +91.03546 4048855 22.176 +92.99476 6338898 34.719 +94.00259 784386 4.296 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1495060 8.189 +137.00098 2710817 14.848 +138.0088 419441 2.297 +138.02876 238311 1.305 +139.0166 3293630 18.04 +140.02444 858047 4.7 +142.99155 1496276 8.195 +143.99936 554932 3.039 +145.00719 2668380 14.615 +148.01305 341280 1.869 +149.98993 471270 2.581 +150.00879 478007 2.618 +151.01662 1100556 6.028 +152.02443 215978 1.183 +154.99147 218826 1.199 +157.00717 2356837 12.909 +158.01511 316062 1.731 +159.02277 374391 2.051 +161.9899 1899242 10.402 +162.99771 1566998 8.583 +168.98827 6213549 34.033 +169.00716 1083872 5.937 +169.99164 218564 1.197 +170.01498 1673872 9.168 +171.0228 253698 1.39 +174.99774 949571 5.201 +177.01332 231921 1.27 +180.98825 6659324 36.474 +181.00716 511093 2.799 +181.99159 269827 1.478 +186.99777 315083 1.726 +189.01338 510251 2.795 +190.0211 187604 1.028 +192.98837 325182 1.781 +195.00392 491891 2.694 +198.00992 224074 1.227 +200.00557 208477 1.142 +201.01337 613428 3.36 +207.004 534932 2.93 +212.99452 481231 2.636 +219.00398 322777 1.768 +220.01183 402517 2.205 +224.99454 522637 2.863 +230.9852 2067444 11.324 +231.00409 506547 2.774 +236.99464 596016 3.264 +242.98529 300264 1.645 +251.01012 225104 1.233 +257.00095 247060 1.353 +262.99149 211123 1.156 +269.00107 413918 2.267 +274.99155 659086 3.61 +280.98206 598866 3.28 +294.99762 225376 1.234 +312.98816 334919 1.834 +318.99747 217104 1.189 +324.98807 342676 1.877 +330.97879 190495 1.043 +339.00375 731825 4.008 +344.99429 465979 2.552 +362.98486 531120 2.909 +389.0007 332827 1.823 +460.98309 684427 3.749 +476.00626 1415326 7.752 +// + diff --git a/NILU/MSBNK-NILU-NL0008.txt b/NILU/MSBNK-NILU-NL0008.txt new file mode 100644 index 0000000000..427a4141db --- /dev/null +++ b/NILU/MSBNK-NILU-NL0008.txt @@ -0,0 +1,229 @@ +ACCESSION: MSBNK-NILU-NL0008 +RECORD_TITLE: 10:2-FTI; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: 10:2-FTI +CH$NAME: 1H,1H,2H,2H-Perfluorodecyl iodide +CH$COMPOUND_CLASS: Non-Natural Product; Fluorinated alkyl iodide +CH$FORMULA: C12H4F21I +CH$EXACT_MASS: 673.90224 +CH$SMILES: C(CI)C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C10H4F17I/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1094.851 +MS$FOCUSED_ION: BASE_PEAK 77.01976 +PK$SPLASH: splash10-00or-4900000000-85e76ee8b8b17123da70 +PK$NUM_PEAK: 204 +PK$PEAK: m/z int. rel.int. +51.00412 16638420 99.523 +52.0075 352722 2.11 +56.00575 233860 1.399 +57.01355 2830882 16.933 +59.02919 6297674 37.67 +64.01196 1293747 7.739 +65.01972 38896588 232.661 +66.02312 987843 5.909 +66.99902 363172 2.172 +68.9843 253871 1.519 +68.99468 137144208 820.33 +69.00531 324215 1.939 +69.99808 1836542 10.985 +73.99628 347203 2.077 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MSBNK-NILU-NL0015 +RECORD_TITLE: Tonalide; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Tonalide +CH$NAME: 7-Acetyl-1,1,3,4,4,6-hexamethyl-1,2,3,4- +Tetrahydronaphthalene +CH$COMPOUND_CLASS: Non-Natural Product; Ketone +CH$FORMULA: C18H26O +CH$EXACT_MASS:258.19837 +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 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI NA +MS$FOCUSED_ION: BASE_PEAK 243.1743 +PK$SPLASH: splash10-0006-0920000000-774802129ff4570725d4 +PK$NUM_PEAK: 348 +PK$PEAK: m/z int. rel.int. +52.03078 467 0.097 +53.03864 32617 6.814 +53.03864 32717 6.835 +53.03864 31255 6.53 +53.03864 32617 6.814 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+244.17776 867490 181.233 +245.18138 66350 13.862 +248.9886 2637 0.551 +258.19797 731471 152.816 +258.19797 731471 152.816 +259.20135 146894 30.689 +259.20135 146694 30.647 +260.2049 11501 2.403 +// + diff --git a/NILU/MSBNK-NILU-NL0016.txt b/NILU/MSBNK-NILU-NL0016.txt new file mode 100644 index 0000000000..ad6ba1678d --- /dev/null +++ b/NILU/MSBNK-NILU-NL0016.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-NILU-NL0016 +RECORD_TITLE: Octamethyltrisiloxane (L3); GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: L3 +CH$NAME: Octamethyltrisiloxane +CH$COMPOUND_CLASS: Non-Natural Product; Organosiloxane +CH$FORMULA: C8H24O2Si3 +CH$EXACT_MASS: 236.10841 +CH$SMILES: C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C +CH$IUPAC: InChI=1S/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI NA +MS$FOCUSED_ION: BASE_PEAK 221.08406 +PK$SPLASH: splash10-00di-4290000000-2785bb15433ee5b84585 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. +56.06204 108419 2.95 +62.91206 28729 0.782 +73.04679 19237244 523.462 +75.04364 1083631 29.487 +77.03854 209820 5.709 +89.03854 42820 1.165 +95.01452 76994 2.095 +102.96662 53859 1.466 +105.06989 209406 5.698 +115.00298 965684 26.277 +117.01862 1473074 40.084 +119.03427 453393 12.337 +126.04636 34546 0.94 +131.03426 1844249 50.184 +133.0135 3008642 81.868 +135.02913 220739 6.007 +145.04985 431335 11.737 +145.10107 53356 1.452 +147.06549 2099811 57.138 +151.02405 905062 24.628 +158.97476 205435 5.59 +175.006 598426 16.284 +177.02164 413525 11.252 +187.00583 58406 1.589 +195.77522 27654 0.752 +221.08406 36713264 999 +222.08372 5638129 153.418 +239.07263 31887 0.868 +// + diff --git a/NILU/MSBNK-NILU-NL0017.txt b/NILU/MSBNK-NILU-NL0017.txt new file mode 100644 index 0000000000..5e30590105 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0017.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-NILU-NL0017 +RECORD_TITLE: Octamethylcyclotetrasiloxane (D4); GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: D4 +CH$NAME: Octamethylcyclotetrasiloxane +CH$COMPOUND_CLASS: Non-Natural Product; Cyclosiloxane +CH$FORMULA: C8H24O4Si4 +CH$EXACT_MASS: 296.07517 +CH$SMILES: C[Si]1(O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)C +CH$IUPAC: InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 970.8408 +MS$FOCUSED_ION: BASE_PEAK 229.0014 +PK$SPLASH: splash10-001i-0290000000-f0bd3f7ca733bc656d46 +PK$NUM_PEAK: 85 +PK$PEAK: m/z int. rel.int. +55.05426 137566 2.978 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1931519 41.813 +180.00047 322575 6.983 +181.97974 86183 1.866 +187.00606 22470 0.486 +188.98526 459392 9.945 +191.00079 10764353 233.022 +192.00043 1680360 36.376 +192.9801 7297056 157.963 +193.97975 1176710 25.473 +194.99583 1198998 25.955 +195.99542 193190 4.182 +196.97516 300087 6.496 +201.02161 66298 1.435 +205.01651 4003138 86.658 +206.0161 660108 14.29 +207.03214 6165574 133.47 +208.03177 1002786 21.708 +209.01143 3797731 82.212 +210.99071 2174520 47.073 +212.9875 259763 5.623 +217.01665 39178 0.848 +220.95711 890755 19.283 +223.02715 1000614 21.661 +224.02667 188140 4.073 +225.04277 1432911 31.019 +229.00136 310646 6.725 +233.96497 146194 3.165 +236.96951 219215 4.745 +238.9677 221424 4.793 +241.03778 7785 0.169 +248.9883 12287444 265.993 +250.98517 1847408 39.992 +252.98335 424545 9.19 +264.93875 19560 0.423 +265.01962 17096400 370.095 +266.99905 3784477 81.925 +267.9986 788061 17.06 +268.99579 558222 12.084 +281.05072 46148388 999 +282.05051 9279461 200.878 +285.04477 427505 9.254 +299.06146 3326058 72.001 +// + diff --git a/NILU/MSBNK-NILU-NL0018.txt b/NILU/MSBNK-NILU-NL0018.txt new file mode 100644 index 0000000000..1e536ce461 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0018.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-NILU-NL0018 +RECORD_TITLE: Decamethyltetrasiloxane (L4); GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: L4 +CH$NAME: Decamethyltetrasiloxane +CH$COMPOUND_CLASS: Non-Natural Product; Siloxane +CH$FORMULA: C10H30O3Si4 +CH$EXACT_MASS: 310.12720 +CH$SMILES: C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C +CH$IUPAC: InChI=1S/C10H30O3Si4/c1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h1-10H3 +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1043.323 +MS$FOCUSED_ION: BASE_PEAK 207.0321 +PK$SPLASH: splash10-0a4i-3190000000-be9ee2f5aa029682bab1 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. +57.01553 521567 0.298 +59.03115 27915844 15.941 +73.04681 697123008 398.079 +91.05426 1362038 0.778 +117.01864 13613764 7.774 +129.01863 743406 0.425 +131.03429 24830096 14.179 +147.06552 27418952 15.657 +162.96965 11003253 6.283 +164.98532 9476343 5.411 +173.99835 590230 0.337 +176.98529 26423624 15.089 +180.98022 2302600 1.315 +191.00076 170974480 97.632 +192.99776 18267194 10.431 +203.03731 11498637 6.566 +205.0529 9391263 5.363 +207.0321 1749468672 999 +208.03166 260400352 148.697 +224.98029 588708 0.336 +233.99277 799777 0.457 +263.04056 19929970 11.381 +279.07181 31240690 17.839 +281.07513 683133 0.39 +// + diff --git a/NILU/MSBNK-NILU-NL0019.txt b/NILU/MSBNK-NILU-NL0019.txt new file mode 100644 index 0000000000..8253520f89 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0019.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-NILU-NL0019 +RECORD_TITLE: Decamethylcyclopentasiloxane (D5); GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: D5 +CH$NAME: Decamethylcyclopentasiloxane +CH$COMPOUND_CLASS: Non-Natural Product; Cyclic siloxane +CH$FORMULA: C10H30O5Si5 +CH$EXACT_MASS: 370.09396 +CH$SMILES: C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C +CH$IUPAC: InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1124.095 +MS$FOCUSED_ION: BASE_PEAK 73.04675 +PK$SPLASH: splash10-00di-9050000000-c9520557cc3437beb05b +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. +59.03111 14718548 32.923 +73.04675 446618368 999 +74.0463 41931432 93.793 +133.01349 2023598 4.526 +162.00714 1259891 2.818 +162.99678 1592870 3.563 +164.98524 1316100 2.944 +191.00079 10565135 23.632 +192.98012 5706094 12.763 +196.97502 563576 1.261 +205.01648 4747946 10.62 +207.03214 4685688 10.481 +209.01141 2035656 4.553 +222.9363 6054169 13.542 +236.95195 4001398 8.95 +240.94688 1132033 2.532 +248.98834 14019910 31.36 +251.96721 7921839 17.72 +252.98328 3645551 8.154 +254.96257 823705 1.842 +265.01974 3507063 7.845 +266.99881 204537360 457.511 +269.99539 5956206 13.323 +281.05093 1836243 4.107 +285.00937 24279776 54.309 +308.99145 1727459 3.864 +321.12842 481967 1.078 +339.03821 7037032 15.74 +// + diff --git a/NILU/MSBNK-NILU-NL0020.txt b/NILU/MSBNK-NILU-NL0020.txt new file mode 100644 index 0000000000..feae57b168 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0020.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-NILU-NL0020 +RECORD_TITLE: Dodecamethylpentasiloxane (L5); GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: L5 +CH$NAME: Dodecamethylpentasiloxane +CH$COMPOUND_CLASS: Non-Natural Product; Polysiloxane +CH$FORMULA: C12H36O4Si5 +CH$EXACT_MASS: 384.14599 +CH$SMILES: C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C +CH$IUPAC: InChI=1S/C12H36O4Si5/c1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6/h1-12H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1209.317 +MS$FOCUSED_ION: BASE_PEAK 147.0655 +PK$SPLASH: splash10-0002-2940000000-261126eb70b69ff0f716 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. +59.03117 9947164 11.362 +73.04681 317524960 362.675 +74.04636 34109728 38.96 +91.05741 3335565 3.81 +117.01865 23977226 27.387 +133.04994 18954892 21.65 +147.06548 874633472 999 +148.06503 138085856 157.721 +150.0444 30338134 34.652 +162.96962 924011 1.055 +191.00093 18855170 21.536 +192.98024 3895332 4.449 +205.01663 7521464 8.591 +207.03217 62026140 70.846 +225.04285 8380060 9.572 +248.98845 53400036 60.993 +250.98531 7488632 8.553 +265.01974 72030376 82.273 +267.01657 9647789 11.02 +281.05093 338966560 387.165 +284.04748 8637760 9.866 +353.09082 968529 1.106 +369.12174 19041164 21.749 +// + diff --git a/NILU/MSBNK-NILU-NL0021.txt b/NILU/MSBNK-NILU-NL0021.txt new file mode 100644 index 0000000000..652468d4a7 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0021.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-NILU-NL0021 +RECORD_TITLE: Dodecamethylcyclohexasiloxane (D6); GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: D6 +CH$NAME: Dodecamethylcyclohexasiloxane +CH$COMPOUND_CLASS: Non-Natural Product; Cyclic Siloxane +CH$FORMULA: C12H36O6Si6 +CH$EXACT_MASS: 444.11275 +CH$SMILES: C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)C +CH$IUPAC: InChI=1S/C12H36O6Si6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1-12H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1287.885 +MS$FOCUSED_ION: BASE_PEAK 167.0554 +PK$SPLASH: splash10-00di-9404000000-657e34f99f1e38fceb63 +PK$NUM_PEAK: 76 +PK$PEAK: m/z int. rel.int. +55.05426 63852 3.071 +57.0699 25854 1.243 +59.03115 562120 27.033 +60.03075 35978 1.73 +65.03858 53266 2.562 +67.05423 242216 11.649 +69.06989 91711 4.411 +73.0356 36460 1.753 +73.04678 20772844 999 +73.0582 52650 2.532 +74.04636 1229924 59.149 +76.04702 37349 1.796 +77.03858 154072 7.41 +79.05424 295826 14.227 +81.06991 222614 10.706 +83.08553 62952 3.027 +85.04682 40334 1.94 +87.0625 51471 2.475 +89.03859 37944 1.825 +91.05427 366447 17.623 +93.06995 110277 5.303 +95.08558 95087 4.573 +97.10126 22996 1.106 +103.00304 41057 1.974 +105.06994 103914 4.997 +109.10124 34759 1.672 +115.05427 142914 6.873 +117.01865 463763 22.303 +118.99794 43145 2.075 +128.06206 100587 4.837 +129.06987 74013 3.559 +131.0343 491605 23.642 +132.03387 53546 2.575 +133.01358 96685 4.65 +134.0495 37468 1.802 +135.02919 31329 1.507 +141.06982 59886 2.88 +143.08553 30694 1.476 +147.06546 5208518 250.486 +149.04475 4431050 213.096 +150.04439 496248 23.865 +151.04167 305455 14.69 +152.06201 37995 1.827 +155.08546 23181 1.115 +165.06979 37316 1.795 +167.05536 143449 6.899 +176.98529 53503 2.573 +178.96455 45583 2.192 +187.14806 3710 0.178 +191.00092 383568 18.446 +192.00049 68000 3.27 +193.01662 83155 3.999 +205.01662 48588 2.337 +207.03221 855174 41.127 +210.01108 55288 2.659 +221.08434 3454 0.166 +225.0428 389620 18.737 +227.02211 37879 1.822 +234.97295 16735 0.805 +248.98854 118027 5.676 +250.96777 134738 6.48 +252.98346 36283 1.745 +266.99915 217123 10.442 +268.97842 84469 4.062 +285.00967 46644 2.243 +287.00638 4438 0.213 +309.96301 48015 2.309 +314.96432 4019 0.193 +324.98621 4363288 209.838 +339.00186 29911 1.438 +341.0174 5853314 281.495 +359.02823 1072470 51.577 +366.9787 5539 0.266 +397.02582 51437 2.474 +399.04147 8895 0.428 +429.08823 1288293 61.956 +// + diff --git a/NILU/MSBNK-NILU-NL0022.txt b/NILU/MSBNK-NILU-NL0022.txt new file mode 100644 index 0000000000..44e1f36a7d --- /dev/null +++ b/NILU/MSBNK-NILU-NL0022.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-NILU-NL0022 +RECORD_TITLE: F3; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: F3 +CH$NAME: 2,4,6-Trimethyl-2,4,6-tris(3,3,3-trifluoropropyl)cyclotrisiloxane +CH$COMPOUND_CLASS: Non-Natural Product; Siloxane +CH$FORMULA: C12H21F9O3Si3 +CH$EXACT_MASS: 468.06548 +CH$SMILES: C[Si]1(O[Si](O[Si](O1)(C)CCC(F)(F)F)(C)CCC(F)(F)F)CCC(F)(F)F +CH$IUPAC: InChI=1S/C12H21F9O3Si3/c1-25(7-4-10(13,14)15)22-26(2,8-5-11(16,17)18)24-27(3,23-25)9-6-12(19,20)21/h4-9H2,1-3H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1189.636 +MS$FOCUSED_ION: BASE_PEAK 158.9903 +PK$SPLASH: splash10-0a4i-5910000000-45670e03a4b2fa96157c +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. +55.01789 1824497 3.521 +59.02916 53734980 103.693 +61.01044 2315904 4.469 +63.0061 9977203 19.253 +68.99468 1959237 3.781 +75.02606 72220672 139.365 +77.02173 177825552 343.151 +78.02755 94093720 181.573 +80.99669 227227344 438.482 +81.99625 14599395 28.173 +89.02176 16411862 31.67 +92.99673 3382746 6.528 +99.00729 18081972 34.893 +109.02798 77409616 149.378 +113.00292 19484722 37.6 +115.00105 14890020 28.733 +117.01665 43875472 84.667 +120.99161 720113 1.39 +128.94345 4573104 8.825 +130.95915 5713060 11.025 +133.01158 3004269 5.797 +135.02722 9031527 17.428 +137.02284 253953104 490.055 +139.01974 9724814 18.766 +140.96341 17727888 34.21 +154.99901 16049052 30.97 +156.99464 47067792 90.827 +158.99028 517695136 999 +159.98987 56505492 109.039 +161.96918 3496870 6.748 +166.94466 8638522 16.67 +170.91956 7854073 15.156 +175.00522 4620912 8.917 +177.00087 17619026 34 +180.96027 7549662 14.569 +184.93521 8469942 16.345 +194.94614 347711 0.671 +196.97141 7818984 15.088 +198.95084 22525172 43.467 +200.94633 6943214 13.398 +202.92574 3807762 7.348 +212.98648 5068481 9.781 +214.98199 124293872 239.851 +216.97906 11860623 22.888 +218.95706 44199120 85.291 +222.93199 8914729 17.203 +232.95291 290059 0.56 +236.96768 9285646 17.919 +237.98363 24508530 47.294 +240.95901 9560016 18.448 +244.9341 610147 1.177 +// + diff --git a/NILU/MSBNK-NILU-NL0023.txt b/NILU/MSBNK-NILU-NL0023.txt new file mode 100644 index 0000000000..e6ed7d0dc3 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0023.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-NILU-NL0023 +RECORD_TITLE: F4; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: F4 +CH$NAME: 1,3,5,7-Tetrakis(3,3,3-trifluoropropyl)-1,3,5,7-tetramethylcyclotetrasiloxane +CH$COMPOUND_CLASS: Non-Natural Product; Siloxane +CH$FORMULA: C16H28F12O4Si4 +CH$EXACT_MASS: 624.08730 +CH$SMILES: C[Si]1(O[Si](O[Si](O[Si](O1)(C)CCC(F)(F)F)(C)CCC(F)(F)F)(C)CCC(F)(F)F)CCC(F)(F)F +CH$IUPAC: InChI=1S/C16H28F12O4Si4/c1-33(9-5-13(17,18)19)29-34(2,10-6-14(20,21)22)31-36(4,12-8-16(26,27)28)32-35(3,30-33)11-7-15(23,24)25/h5-12H2,1-4H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1395.229 +MS$FOCUSED_ION: BASE_PEAK 137.0228 +PK$SPLASH: splash10-055r-5920000000-dee600d7b8b119789119 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. +55.01788 388771 1.828 +57.01352 1363788 6.412 +63.00608 3256942 15.312 +73.04682 2528032 11.885 +75.02607 16925984 79.575 +77.02168 96513976 453.745 +79.00095 38179420 179.495 +80.99667 126385584 594.182 +82.99349 5631430 26.475 +89.02174 4492140 21.119 +91.00104 836593 3.933 +99.00726 9682570 45.521 +109.00285 1017906 4.786 +113.00289 6145163 28.891 +115.00101 4018833 18.894 +122.97281 372481 1.751 +130.95912 1535365 7.218 +135.02718 7741910 36.397 +137.02281 212492416 999 +138.02243 21765596 102.328 +139.01971 8985335 42.243 +140.99779 5998183 28.2 +144.97469 821199 3.861 +153.01781 307027 1.443 +156.99466 11760581 55.291 +158.99022 145366592 683.418 +159.98985 19433102 91.362 +162.96515 9417347 44.274 +167.01535 1762757 8.287 +175.00523 996137 4.683 +177.00085 5796660 27.252 +192.98019 2907213 13.668 +196.95512 3240969 15.237 +200.96638 1358982 6.389 +204.94121 586968 2.76 +211.00717 339600 1.597 +214.98195 50626256 238.011 +218.95697 33178534 155.984 +226.98195 270732 1.273 +236.96762 6468172 30.409 +254.99461 8884557 41.769 +276.94458 4342500 20.416 +288.91962 531917 2.501 +296.95068 2227573 10.473 +// + diff --git a/NILU/MSBNK-NILU-NL0024.txt b/NILU/MSBNK-NILU-NL0024.txt new file mode 100644 index 0000000000..0ccb7dd92c --- /dev/null +++ b/NILU/MSBNK-NILU-NL0024.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-NILU-NL0024 +RECORD_TITLE: M3TPh; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: M3TPh +CH$NAME: Phenyltris(trimethylsiloxy)silane +CH$COMPOUND_CLASS: Non-Natural Product; Siloxane +CH$FORMULA: C15H32O3Si4 +CH$EXACT_MASS: 372.14285 +CH$SMILES: C[Si](C)(C)O[Si](C1=CC=CC=C1)(O[Si](C)(C)C)O[Si](C)(C)C +CH$IUPAC: InChI=1S/C15H32O3Si4/c1-19(2,3)16-22(17-20(4,5)6,18-21(7,8)9)15-13-11-10-12-14-15/h10-14H,1-9H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1434.168 +MS$FOCUSED_ION: BASE_PEAK 135.0624 +PK$SPLASH: splash10-000i-1930000000-422932fcfcfc14591bc3 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. +59.03118 5107443 3.196 +73.04682 177618560 111.154 +75.02609 141698608 88.676 +91.0543 5862589 3.669 +105.0156 11231381 7.029 +107.0312 38906128 24.348 +119.0312 5668752 3.548 +120.03908 5078660 3.178 +131.03435 11888899 7.44 +133.0136 10798910 6.758 +135.06239 1596346752 999 +136.06581 221856624 138.839 +137.05931 67806888 42.434 +145.04684 2997932 1.876 +149.07816 3492920 2.186 +153.073 4694040 2.938 +162.96973 3094019 1.936 +176.98538 6960163 4.356 +179.03426 7394955 4.628 +191.00098 32382320 20.265 +192.9803 11178390 6.995 +193.0499 35227240 22.045 +194.04953 7194238 4.502 +207.0322 504115104 315.477 +209.0291 55260940 34.583 +210.02872 9204716 5.76 +211.06041 4172307 2.611 +225.04283 49559304 31.014 +247.00934 19510582 12.21 +251.03751 8129594 5.088 +253.01662 112750928 70.56 +263.04071 3801410 2.379 +269.04797 148577072 92.98 +325.05618 18383586 11.505 +357.11874 45962444 28.763 +// + diff --git a/NILU/MSBNK-NILU-NL0025.txt b/NILU/MSBNK-NILU-NL0025.txt new file mode 100644 index 0000000000..901a5da17a --- /dev/null +++ b/NILU/MSBNK-NILU-NL0025.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-NILU-NL0025 +RECORD_TITLE: D4-Ph; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: D4-Ph +CH$NAME: 2,2,4,4,6,6,8-heptamethyl-8-phenyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane +CH$COMPOUND_CLASS: Non-Natural Product; Siloxane +CH$FORMULA: C13H26O4Si4 +CH$EXACT_MASS: 358.09082 +CH$SMILES: C[Si]1(O[Si](O[Si](O[Si](O1)(C)C)(C)C2=CC=CC=C2)(C)C)C +CH$IUPAC: InChI=1S/C13H26O4Si4/c1-18(2)14-19(3,4)16-21(7,17-20(5,6)15-18)13-11-9-8-10-12-13/h8-12H,1-7H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1286.066 +MS$FOCUSED_ION: BASE_PEAK 253.0164 +PK$SPLASH: splash10-0uxr-0390000000-d642f4f116be287f7313 +PK$NUM_PEAK: 60 +PK$PEAK: m/z int. rel.int. +65.03856 1169502 5.999 +75.02607 4077998 20.92 +77.03856 2253671 11.561 +79.05421 6434917 33.01 +87.94314 817406 4.193 +91.0542 29860812 153.182 +102.96661 5987222 30.714 +105.0699 2654460 13.617 +111.98853 573616 2.943 +118.99789 8003673 41.058 +120.97717 2492002 12.784 +123.02603 1513233 7.763 +126.00415 1342391 6.886 +127.01193 16144185 82.818 +130.99789 233157 1.196 +133.01349 18522114 95.016 +134.52368 2221470 11.396 +136.01724 3536978 18.144 +137.04169 2379894 12.209 +143.52893 1247766 6.401 +145.04674 1258336 6.455 +148.93526 1771358 9.087 +149.04166 2314892 11.875 +151.02405 5739437 29.443 +153.0033 779087 3.997 +157.01343 282340 1.448 +162.9696 11060076 56.737 +164.94891 5150786 26.423 +166.99779 1352567 6.939 +175.97742 1992842 10.223 +176.98524 10551010 54.125 +177.99309 4234265 21.721 +178.99773 4638204 23.793 +181.01338 8595783 44.095 +182.013 1572782 8.068 +186.9696 929938 4.77 +188.98524 880590 4.517 +191.00084 16683610 85.585 +192.9801 31832930 163.299 +193.97971 6534292 33.52 +194.97702 3778852 19.385 +196.02858 4285517 21.984 +199.024 1645558 8.442 +206.02438 758615 3.892 +209.01144 9330883 47.866 +210.99072 4513947 23.156 +211.99023 716044 3.673 +213.0396 5210956 26.732 +224.98526 4063111 20.843 +227.05525 1653104 8.48 +237.99307 2541266 13.036 +240.98018 2350752 12.059 +242.99591 242964 1.246 +253.01642 194741328 999 +255.01329 22750912 116.709 +265.01675 211981 1.087 +266.02444 1843127 9.455 +269.04779 164766160 845.231 +270.04733 39153084 200.851 +287.05829 31928086 163.787 +// + diff --git a/NILU/MSBNK-NILU-NL0026.txt b/NILU/MSBNK-NILU-NL0026.txt new file mode 100644 index 0000000000..ab0cf25f50 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0026.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-NILU-NL0026 +RECORD_TITLE: D5-Ph; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: D5-Ph +CH$NAME: 2,2,4,4,6,6,8,8,10-nonamethyl-10-phenyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecane +CH$COMPOUND_CLASS: Non-Natural Product; Siloxane +CH$FORMULA: C15H32O5Si5 +CH$EXACT_MASS: 432.10961 +CH$SMILES: C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C2=CC=CC=C2)(C)C)(C)C)C +CH$IUPAC: InChI=1S/C15H32O5Si5/c1-21(2)16-22(3,4)18-24(7,8)20-25(9,19-23(5,6)17-21)15-13-11-10-12-14-15/h10-14H,1-9H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1566.371 +MS$FOCUSED_ION: BASE_PEAK 135.0623 +PK$SPLASH: splash10-000i-1900000000-7f89ab055c3a1c36b8c8 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. +52.98418 329155 3.928 +59.03114 230237 2.747 +73.04675 8714002 103.986 +74.04635 922731 11.011 +76.02562 1458398 17.403 +91.05422 1565777 18.685 +93.01553 385855 4.604 +102.96661 509403 6.079 +104.94589 359880 4.295 +107.03114 1788235 21.339 +109.0468 385442 4.6 +117.01547 158761 1.895 +119.03117 356946 4.259 +121.04677 1516189 18.093 +125.98751 820434 9.79 +131.03111 346702 4.137 +132.92276 574282 6.853 +134.99274 936201 11.172 +135.06233 83716264 999 +136.06569 11804450 140.864 +137.05924 3623028 43.234 +146.93835 1136610 13.563 +147.90984 150125 1.791 +149.07802 620393 7.403 +153.00322 147767 1.763 +156.99527 266054 3.175 +162.93321 663938 7.923 +164.94888 725637 8.659 +178.96451 1029383 12.284 +180.94379 373833 4.461 +191.00085 409656 4.888 +192.98015 1721931 20.548 +210.99069 427247 5.098 +222.93632 732811 8.745 +236.952 570556 6.809 +248.98839 541774 6.465 +253.0166 298379 3.561 +254.96256 183974 2.195 +265.0199 94687 1.13 +266.99893 7472675 89.173 +269.99548 270932 3.233 +323.00711 225423 2.69 +327.03506 109913 1.312 +347.02508 103091 1.23 +385.02261 126962 1.515 +// + diff --git a/NILU/MSBNK-NILU-NL0027.txt b/NILU/MSBNK-NILU-NL0027.txt new file mode 100644 index 0000000000..96e851238d --- /dev/null +++ b/NILU/MSBNK-NILU-NL0027.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-NILU-NL0027 +RECORD_TITLE: D6-Ph; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: D6-Ph +CH$NAME: 2,2,4,4,6,6,8,8,10,10,12-undecamethyl-12-phenyl-[1,3,5,7,9,11,2,4,6,8,10,12]cyclohexasiloxane +CH$COMPOUND_CLASS: Non-Natural Product; Siloxane +CH$FORMULA: C17H38O6Si6 +CH$EXACT_MASS: 506.12840 +CH$SMILES: C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C2=CC=CC=C2)(C)C)(C)C)C +CH$IUPAC: InChI=1S/C17H38O6Si6/c1-24(2)18-25(3,4)20-27(7,8)22-29(11,17-15-13-12-14-16-17)23-28(9,10)21-26(5,6)19-24/h12-16H,1-11H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1726.518 +MS$FOCUSED_ION: BASE_PEAK 135.0623 +PK$SPLASH: splash10-000i-4900000000-091ba4c7e99fcd34a6f4 +PK$NUM_PEAK: 82 +PK$PEAK: m/z int. rel.int. +52.9842 19105 5.037 +55.05424 19697 5.193 +59.03115 24371 6.426 +61.01041 54845 14.461 +65.03857 6493 1.712 +73.04678 841157 221.787 +74.04636 87369 23.036 +75.02607 1828908 482.225 +76.02563 146217 38.553 +77.03855 49684 13.1 +78.04642 5225 1.378 +81.06988 20001 5.274 +87.94315 71508 18.854 +88.95096 60533 15.961 +91.05422 39465 10.406 +92.06206 12962 3.418 +104.94591 63858 16.837 +107.03117 77485 20.43 +110.96409 13471 3.552 +119.03117 20404 5.38 +121.04679 62869 16.577 +122.95642 44102 11.628 +125.98755 36797 9.702 +131.03429 50870 13.413 +132.92279 57692 15.212 +134.99277 74413 19.62 +135.06235 3788848 999 +136.06575 562233 148.243 +137.05927 169723 44.751 +140.96555 17845 4.705 +147.06551 209279 55.18 +147.9098 34192 9.015 +148.91765 122378 32.267 +149.04477 244691 64.517 +150.04439 29772 7.85 +151.02406 13434 3.542 +153.00331 35200 9.281 +153.07294 37400 9.861 +154.98116 92243 24.322 +156.97867 22958 6.053 +162.93326 106466 28.072 +163.98644 150093 39.575 +164.48628 37114 9.786 +164.94891 78816 20.781 +165.06979 10748 2.834 +166.92818 71853 18.945 +172.00209 90186 23.779 +172.99173 93640 24.69 +178.96452 109005 28.741 +180.94379 106103 27.976 +182.92308 29674 7.824 +191.00088 36063 9.509 +191.97234 34931 9.21 +193.0498 160882 42.42 +196.9751 57916 15.271 +198.95435 56692 14.948 +200.93358 13760 3.628 +206.90509 38033 10.028 +209.08108 133098 35.094 +211.06035 87338 23.028 +212.96996 18045 4.758 +214.98563 11371 2.998 +222.93637 44458 11.722 +224.9156 48183 12.704 +229.00136 7935 2.092 +235.94421 3889 1.025 +240.94696 37749 9.953 +248.98851 15526 4.094 +253.01662 28752 7.581 +254.96265 44009 11.604 +266.99908 27551 7.264 +268.97833 60111 15.849 +280.92392 7812 2.06 +287.05838 4020 1.06 +298.93442 8720 2.299 +310.97076 48797 12.866 +312.95007 14476 3.817 +323.00696 4413 1.163 +359.02823 241240 63.607 +372.98621 5441 1.435 +403.03332 91825 24.211 +475.0726 7244 1.91 +// + diff --git a/NILU/MSBNK-NILU-NL0028.txt b/NILU/MSBNK-NILU-NL0028.txt new file mode 100644 index 0000000000..c7a7bacc64 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0028.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-NILU-NL0028 +RECORD_TITLE: D3-Ph2; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: D3-Ph2 +CH$NAME: Diphenyltetramethylcyclotrisiloxane +CH$COMPOUND_CLASS: Non-Natural Product; Siloxane +CH$FORMULA: C16H22O3Si3 +CH$EXACT_MASS: 346.08767 +CH$SMILES: C[Si]1(O[Si](O[Si](O1)(C2=CC=CC=C2)C3=CC=CC=C3)(C)C)C +CH$IUPAC: InChI=1S/C16H22O3Si3/c1-20(2)17-21(3,4)19-22(18-20,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,1-4H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1810.316 +MS$FOCUSED_ION: BASE_PEAK 253.0165 +PK$SPLASH: splash10-0udi-0290000000-5b2e3f5fe8ba546e621e +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. +65.03857 1880768 2.654 +75.02606 2191546 3.093 +78.04641 2619029 3.696 +91.05421 54007904 76.22 +105.06992 5993743 8.459 +118.99636 17546972 24.764 +126.50805 4020744 5.674 +128.00159 10231069 14.439 +133.01353 9439819 13.322 +137.04169 3928088 5.544 +146.93837 26027656 36.732 +149.01448 12060830 17.021 +151.02403 2470407 3.486 +158.01971 26446870 37.324 +162.96962 5209392 7.352 +164.94891 8458624 11.937 +167.02498 8646892 12.203 +174.03279 1258579 1.776 +176.98526 7707299 10.877 +178.96454 6364249 8.982 +181.01341 23051908 32.533 +191.0009 3142352 4.435 +192.9801 101759184 143.61 +193.97977 18696404 26.386 +195.02908 30589208 43.17 +197.04156 4680834 6.606 +209.04471 26621796 37.571 +210.99074 12747694 17.991 +213.03964 7378924 10.414 +222.96959 37817540 53.371 +227.05527 5881400 8.3 +236.98534 4056836 5.725 +240.98022 11413606 16.108 +253.0165 707869760 999 +254.01613 168964224 238.455 +256.01303 14939399 21.084 +266.02438 1665687 2.351 +271.02716 72994840 103.016 +299.00073 794456 1.121 +313.01657 2963944 4.183 +328.03973 940453 1.327 +331.06329 100607272 141.985 +346.08676 3335029 4.707 +349.07394 10174510 14.359 +// + diff --git a/NILU/MSBNK-NILU-NL0029.txt b/NILU/MSBNK-NILU-NL0029.txt new file mode 100644 index 0000000000..2063292180 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0029.txt @@ -0,0 +1,123 @@ +ACCESSION: MSBNK-NILU-NL0029 +RECORD_TITLE: D4-Ph2; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: D4-Ph2 +CH$NAME: Quadrosilan +CH$COMPOUND_CLASS: Non-Natural Product; Siloxane +CH$FORMULA: C18H28O4Si4 +CH$EXACT_MASS: 420.10647 +CH$SMILES: C[Si]1(O[Si](O[Si](O[Si](O1)(C)C2=CC=CC=C2)(C)C)(C)C3=CC=CC=C3)C +CH$IUPAC: InChI=1S/C18H28O4Si4/c1-23(2)19-25(5,17-13-9-7-10-14-17)21-24(3,4)22-26(6,20-23)18-15-11-8-12-16-18/h7-16H,1-6H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1887.725 +MS$FOCUSED_ION: BASE_PEAK 327.0351 +PK$SPLASH: splash10-004j-1943000000-312c38e83027cb0aaf09 +PK$NUM_PEAK: 98 +PK$PEAK: m/z int. rel.int. +55.05425 16784 2.043 +67.05423 12856 1.565 +71.94822 102923 12.527 +73.04682 196851 23.96 +75.02609 566529 68.955 +77.00533 150942 18.372 +77.03857 361950 44.055 +79.05424 358094 43.585 +81.06991 12622 1.536 +87.94316 490761 59.733 +88.95097 559237 68.067 +91.05423 2158286 262.695 +95.08558 32504 3.956 +102.04646 43041 5.239 +104.94593 293577 35.733 +105.06993 201414 24.515 +107.0312 215082 26.179 +109.10122 10671 1.299 +111.97192 182897 22.261 +115.05426 163932 19.953 +117.01553 88892 10.82 +118.99794 413058 50.275 +120.9772 540631 65.803 +122.95645 98740 12.018 +125.98753 1627030 198.034 +128.00165 59550 7.248 +129.06987 48968 5.96 +131.03117 195883 23.842 +133.01355 1023646 124.593 +134.01314 197064 23.986 +134.99281 915262 111.401 +135.06242 1101780 134.103 +136.06578 147876 17.999 +137.04173 233029 28.363 +139.05418 59151 7.2 +142.97967 86136 10.484 +145.0468 178765 21.758 +146.93835 2906909 353.814 +147.93799 474685 57.776 +148.91769 450966 54.889 +149.04169 288308 35.091 +149.98752 285224 34.716 +150.93336 115778 14.092 +152.06203 205247 24.982 +154.07764 70071 8.529 +156.0056 4223288 514.036 +156.50545 1272320 154.86 +157.50386 220039 26.782 +158.9928 85242 10.375 +162.93327 166909 20.315 +162.96967 566046 68.896 +165.01092 1747712 212.722 +166.00926 419186 51.021 +166.92821 122441 14.903 +174.01624 397527 48.385 +176.89465 68583 8.348 +178.96455 800432 97.424 +180.94382 161537 19.661 +181.01347 303320 36.919 +182.99275 79703 9.701 +187.01344 74457 9.063 +188.98528 136401 16.602 +191.00093 605928 73.75 +192.98021 1291560 157.202 +194.99586 305416 37.174 +196.97511 172867 21.041 +203.00092 342352 41.669 +205.01659 1168806 142.261 +207.03224 241345 29.375 +209.01149 157794 19.206 +210.99078 293528 35.727 +211.99033 56214 6.842 +213.07286 89162 10.852 +218.94139 30232 3.68 +222.93643 85818 10.445 +223.96915 80033 9.741 +233.9652 42471 5.169 +239.00099 565500 68.83 +240.98019 140664 17.121 +242.97716 11388 1.386 +248.98842 3031778 369.012 +253.0166 2421252 294.702 +254.01617 546616 66.531 +263.00107 27481 3.345 +266.99908 1972577 240.092 +269.04816 63165 7.688 +271.02731 256098 31.171 +285.04291 133568 16.257 +306.97281 35253 4.291 +308.9884 42135 5.128 +311.00412 1262771 153.698 +317.01163 16310 1.985 +327.03513 8207715 999 +343.06653 156080 18.997 +345.04587 509610 62.027 +359.00351 14151 1.722 +387.03513 23792 2.896 +403.06622 9454 1.151 +// + diff --git a/NILU/MSBNK-NILU-NL0030.txt b/NILU/MSBNK-NILU-NL0030.txt new file mode 100644 index 0000000000..4e34dd8372 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0030.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-NILU-NL0030 +RECORD_TITLE: D5-Ph2; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: D5-Ph2 +CH$NAME: 2,2,4,4,6,6,8,8-Octamethyl-10,10-diphenyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecane +CH$COMPOUND_CLASS: Non-Natural Product; Siloxane +CH$FORMULA: C20H34O5Si5 +CH$EXACT_MASS: 494.12526 +CH$SMILES: C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C2=CC=CC=C2)C3=CC=CC=C3)(C)C)(C)C)C +CH$IUPAC: InChI=1S/C20H34O5Si5/c1-26(2)21-27(3,4)23-29(7,8)25-30(24-28(5,6)22-26,19-15-11-9-12-16-19)20-17-13-10-14-18-20/h9-18H,1-8H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2031.992 +MS$FOCUSED_ION: BASE_PEAK 135.0623 +PK$SPLASH: splash10-000i-1900000000-c1bb6f96c3ba250c3242 +PK$NUM_PEAK: 73 +PK$PEAK: m/z int. rel.int. +52.98418 493734 5.666 +59.03113 111087 1.275 +63.02291 95287 1.094 +66.99983 93003 1.067 +69.06985 97580 1.12 +73.04677 6074723 69.714 +74.04635 593194 6.808 +75.02604 11703014 134.305 +76.02563 1047228 12.018 +81.06989 98589 1.131 +87.94314 175863 2.018 +88.95093 240877 2.764 +91.05422 1802826 20.689 +93.01553 663903 7.619 +95.03115 125735 1.443 +102.96661 522583 5.997 +105.0155 1900842 21.814 +107.03112 2984982 34.256 +109.04681 660166 7.576 +117.01546 343928 3.947 +119.03115 1100549 12.63 +120.03898 481056 5.521 +121.04676 1750683 20.091 +125.9875 422705 4.851 +129.01544 230653 2.647 +131.03111 457383 5.249 +133.04674 951866 10.924 +134.99277 672021 7.712 +135.06227 87050168 999 +136.0657 12201114 140.022 +137.05922 3523115 40.432 +139.05421 162342 1.863 +143.03108 118789 1.363 +145.04672 271734 3.118 +146.93835 943304 10.825 +147.93791 171478 1.968 +148.91765 555066 6.37 +149.07803 512079 5.877 +152.06195 584781 6.711 +153.06976 822919 9.444 +154.07758 994023 11.408 +156.99525 708600 8.132 +162.93323 570684 6.549 +164.0619 98994 1.136 +164.94888 558876 6.414 +166.00053 368905 4.234 +167.03104 189319 2.173 +176.9854 186507 2.14 +178.96449 988531 11.345 +180.0388 336204 3.858 +181.0466 555856 6.379 +183.06232 211238 2.424 +191.00085 298017 3.42 +192.98013 1843713 21.159 +193.97974 335130 3.846 +195.06226 1316062 15.103 +196.06566 213763 2.453 +197.07777 30510434 350.142 +198.08122 5867634 67.338 +199.07477 1498962 17.202 +205.01654 196453 2.255 +213.07282 142051 1.63 +222.93632 828066 9.503 +234.97275 103156 1.184 +236.95198 531377 6.098 +248.9884 385451 4.423 +250.96764 2181425 25.034 +253.01656 550149 6.314 +254.9958 283056 3.248 +266.99899 2171611 24.922 +311.00381 152199 1.747 +329.01437 4101853 47.073 +417.08527 159171 1.827 +// + diff --git a/NILU/MSBNK-NILU-NL0031.txt b/NILU/MSBNK-NILU-NL0031.txt new file mode 100644 index 0000000000..cfa90d4709 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0031.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-NILU-NL0031 +RECORD_TITLE: D3-Ph3; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: D3-Ph3 +CH$NAME: 2,4,6-Trimethyl-2,4,6-triphenyl-1,3,5,2,4,6-trioxatrisilinane +CH$FORMULA: C21H24O3Si3 +CH$EXACT_MASS: 408.10332 +CH$SMILES: C[Si]1(O[Si](O[Si](O1)(C)C2=CC=CC=C2)(C)C3=CC=CC=C3)C4=CC=CC=C4 +CH$IUPAC: InChI=1S/C21H24O3Si3/c1-25(19-13-7-4-8-14-19)22-26(2,20-15-9-5-10-16-20)24-27(3,23-25)21-17-11-6-12-18-21/h4-18H,1-3H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2238.382 +MS$FOCUSED_ION: BASE_PEAK 315.032 +PK$SPLASH: splash10-014i-0639000000-3acbb6224543f863b3b4 +PK$NUM_PEAK: 72 +PK$PEAK: m/z int. rel.int. +62.98966 282135 1.707 +74.0151 656511 3.972 +77.03854 3294530 19.934 +79.05422 1454144 8.798 +87.94308 529047 3.201 +91.05421 16929900 102.436 +102.04641 303750 1.838 +105.06989 1011115 6.118 +115.05423 2708124 16.386 +117.01548 724305 4.382 +120.97715 1382852 8.367 +126.04637 1772864 10.727 +127.51429 1329447 8.044 +132.92276 1243786 7.526 +135.02602 2755234 16.671 +137.04167 1633250 9.882 +139.05414 1890384 11.438 +141.06981 1072105 6.487 +146.93835 6620446 40.058 +150.00406 10509522 63.589 +151.05414 4229212 25.589 +152.06194 15494201 93.749 +153.06978 5904381 35.725 +154.07761 4669902 28.256 +157.01189 2606230 15.769 +158.01749 2361440 14.288 +162.96962 1855102 11.224 +164.98215 5845656 35.37 +165.06972 19022500 115.098 +166.52106 3040318 18.396 +166.9978 1057262 6.397 +168.01459 1155281 6.99 +171.02589 362370 2.193 +176.98524 902302 5.459 +178.99776 2880432 17.428 +180.02219 2138296 12.938 +181.04663 2501744 15.137 +182.99271 1622291 9.816 +185.04156 659829 3.992 +189.02747 3733233 22.588 +191.03102 606030 3.667 +192.98016 4237955 25.642 +194.95943 2898772 17.539 +196.06563 3525293 21.33 +197.04152 12514550 75.721 +198.04489 3619790 21.902 +199.0572 1020847 6.177 +204.53671 178196 1.078 +207.0322 2003334 12.121 +208.95392 5210045 31.524 +210.96957 974880 5.899 +213.07283 3405244 20.604 +214.07616 587026 3.552 +226.96448 1122336 6.791 +236.9852 995077 6.021 +239.0009 5766792 34.893 +240.98018 3382616 20.467 +251.00085 402790 2.437 +253.01648 27414120 165.872 +254.9958 19547732 118.276 +255.99538 4481249 27.114 +257.04477 3474727 21.024 +259.02405 482580 2.92 +271.06049 1814678 10.98 +273.03973 3024371 18.299 +299.00088 2115279 12.799 +301.01642 1683018 10.183 +313.01648 5819400 35.211 +315.03195 165107360 999 +317.02884 19652672 118.911 +327.03214 460580 2.787 +333.0426 17408038 105.329 +// + diff --git a/NILU/MSBNK-NILU-NL0032.txt b/NILU/MSBNK-NILU-NL0032.txt new file mode 100644 index 0000000000..044d0fb8dc --- /dev/null +++ b/NILU/MSBNK-NILU-NL0032.txt @@ -0,0 +1,152 @@ +ACCESSION: MSBNK-NILU-NL0032 +RECORD_TITLE: D4-Ph3; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: D4-Ph3 +CH$NAME: 2,2,4,6,8-pentamethyl-4,6,8-triphenyl-[1,3 ,5,7,2,4,6,8]cyclotetrasiloxane +CH$COMPOUND_CLASS: Non-Natural Product; Siloxane +CH$FORMULA: C23H30O4Si4 +CH$EXACT_MASS: 482.12212 +CH$SMILES: C[Si]1(O[Si](O[Si](O[Si](O1)(C)C2=CC=CC=C2)(C)C3=CC=CC=C3)(C)C4=CC=CC=C4)C +CH$IUPAC: InChI=1S/C23H30O4Si4/c1-28(2)24-29(3,21-15-9-6-10-16-21)26-31(5,23-19-13-8-14-20-23)27-30(4,25-28)22-17-11-7-12-18-22/h6-20H,1-5H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2388.974 +MS$FOCUSED_ION: BASE_PEAK 187.0134 +PK$SPLASH: splash10-000i-0934000000-75061bfa13c9791dcf0c +PK$NUM_PEAK: 127 +PK$PEAK: m/z int. rel.int. +55.05426 34445 1.257 +57.0699 45328 1.655 +63.02295 266428 9.726 +67.05424 60216 2.198 +69.06989 131399 4.797 +71.08555 321202 11.726 +73.04684 389566 14.222 +75.02611 1772975 64.725 +77.00535 374084 13.656 +78.04644 852747 31.131 +88.95098 792208 28.921 +91.05425 6745355 246.249 +92.05763 626275 22.863 +99.1169 60277 2.201 +102.04646 199937 7.299 +105.01558 864898 31.574 +107.03121 655431 23.927 +112.951 570494 20.827 +115.05428 1339961 48.917 +117.01553 461709 16.855 +118.99796 1381355 50.428 +120.97721 973481 35.538 +123.02608 357377 13.047 +124.33966 78171 2.854 +125.98758 652676 23.827 +127.51437 312575 11.411 +129.06988 285168 10.41 +131.03119 706432 25.789 +132.92282 1672410 61.054 +133.97446 1300998 47.495 +134.99283 1183751 43.215 +135.06245 3572800 130.43 +136.06586 441914 16.133 +139.05424 939176 34.286 +140.98225 1680715 61.357 +142.97974 682125 24.902 +145.0468 684233 24.979 +146.9384 6421929 234.442 +147.99005 1063604 38.828 +148.91772 914124 33.371 +149.04172 1293943 47.237 +149.98753 1005290 36.7 +150.93338 294018 10.734 +151.05424 1340532 48.938 +152.06203 3270032 119.377 +153.06985 1075363 39.258 +154.07767 755310 27.574 +156.00568 2277840 83.156 +156.99533 4730094 172.679 +157.49513 1342721 49.018 +159.00938 300634 10.975 +162.93332 372914 13.614 +162.96967 1445058 52.754 +164.02133 706803 25.803 +165.06981 7382786 269.52 +166.00061 1784534 65.147 +166.0732 1480105 54.033 +167.0311 550453 20.095 +169.04672 251217 9.171 +171.98998 429632 15.684 +176.89456 254061 9.275 +176.98534 1378575 50.327 +178.96458 2788218 101.788 +180.94383 362831 13.246 +181.04671 1558803 56.906 +182.99275 444025 16.21 +186.00566 642195 23.444 +187.01341 17532670 640.056 +188.01193 3276652 119.619 +188.98532 513249 18.737 +191.00096 1370281 50.024 +192.00049 241763 8.826 +192.98024 3641304 132.931 +194.52522 411106 15.008 +195.06236 4084378 149.106 +196.01874 7095556 259.034 +196.51851 2028385 74.049 +197.01718 1879962 68.631 +197.07803 1386905 50.631 +199.05728 402572 14.696 +203.00092 303192 11.068 +205.01663 1805813 65.924 +207.03226 1634790 59.68 +208.95404 1145326 41.812 +209.04478 948861 34.64 +210.99081 640386 23.378 +213.07292 695656 25.396 +215.0522 295397 10.784 +220.95718 443667 16.197 +222.96968 2850064 104.046 +224.98531 916143 33.445 +226.96458 359875 13.138 +234.97288 522098 19.06 +236.98538 514701 18.79 +239.00098 5223130 190.678 +240.98027 994052 36.289 +248.98856 3096551 113.044 +251.0011 431385 15.748 +253.01665 7367176 268.95 +254.99599 1187689 43.358 +257.01172 444631 16.232 +259.09396 72278 2.639 +265.01675 636297 23.229 +267.03238 5417908 197.789 +268.03195 1408660 51.425 +271.02744 704261 25.71 +281.05112 166438 6.076 +282.97293 551017 20.116 +285.04297 850734 31.057 +292.95721 83931 3.064 +295.98084 122146 4.459 +301.01666 187236 6.835 +303.03238 111070 4.055 +311.00403 10091131 368.392 +314.02029 331703 12.109 +323.00409 45255 1.652 +327.03568 2205228 80.505 +329.01462 4687350 171.119 +331.01154 707451 25.827 +356.98816 198948 7.263 +371.00406 428101 15.628 +373.01959 5156766 188.255 +389.05087 27365004 999 +401.05096 35825 1.308 +405.08252 451071 16.467 +451.06656 721434 26.337 +467.0975 7836814 286.095 +// + diff --git a/NILU/MSBNK-NILU-NL0033.txt b/NILU/MSBNK-NILU-NL0033.txt new file mode 100644 index 0000000000..f160308fe5 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0033.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-NILU-NL0033 +RECORD_TITLE: UV-320; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: UV-320 +CH$NAME: 2-benzotriazol-2-yl-4,6-di-tert-butylphenol +CH$COMPOUND_CLASS: Non-Natural Product; Benzotriazole +CH$FORMULA: C20H25N3O +CH$EXACT_MASS: 323.19976 +CH$SMILES: CC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)C(C)(C)C +CH$IUPAC: InChI=1S/C20H25N3O/c1-19(2,3)13-11-14(20(4,5)6)18(24)17(12-13)23-21-15-9-7-8-10-16(15)22-23/h7-12,24H,1-6H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2467 +MS$FOCUSED_ION: BASE_PEAK 308.17566 +PK$SPLASH: splash10-0a4i-0119000000-92a7b774d5cc7a49bb4f +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 103.05432 15000000 15 + 118.54466 15000000 15 + 120.05566 32000000 32 + 130.06523 11000000 11 + 131.04924 14000000 14 + 132.56029 34000000 34 + 133.06484 54000000 54 + 145.06484 12000000 12 + 146.57588 18000000 18 + 147.08052 15000000 15 + 167.07295 16000000 16 + 180.08083 22000000 22 + 183.06784 11000000 11 + 224.08185 26000000 26 + 252.11311 141000000 141 + 253.11658 22000000 22 + 266.12933 15000000 15 + 280.14453 37000000 37 + 292.14462 15000000 15 + 308.17566 999000000 999 + 309.17926 201000000 201 + 310.18271 20000000 20 + 323.1991 195000000 195 + 324.20276 42000000 42 +// diff --git a/NILU/MSBNK-NILU-NL0034.txt b/NILU/MSBNK-NILU-NL0034.txt new file mode 100644 index 0000000000..971a743567 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0034.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-NILU-NL0034 +RECORD_TITLE: UV-326; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: UV-326 +CH$NAME: 2-(tert-Butyl)-6-(5-chloro-2H-benzo[d][1,2,3]triazol-2-yl)-4-methylphenol +CH$COMPOUND_CLASS: Non-Natural Product; Benzotriazole +CH$FORMULA: C17H18ClN3O +CH$EXACT_MASS: 315.11384 +CH$SMILES: CC1=CC(=C(C(=C1)N2N=C3C=CC(=CC3=N2)Cl)O)C(C)(C)C +CH$IUPAC: InChI=1S/C17H18ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,22H,1-4H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2538 +MS$FOCUSED_ION: BASE_PEAK 300.08972 +PK$SPLASH: splash10-0uxr-0619000000-7cc9e26cb6c02e4f547c +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 117.0574 22800000 30 + 119.08554 467400000 615 + 120.08899 46360000 61 + 126.01059 78280000 103 + 128.00761 25840000 34 + 131.04924 34960000 46 + 133.06484 24320000 32 + 145.06484 66880000 88 + 145.10112 158840000 209 + 147.08052 105640000 139 + 147.11681 193800000 255 + 154.01668 82840000 109 + 156.0137 26600000 35 + 160.0757 44840000 59 + 161.0835 23560000 31 + 167.07295 23560000 31 + 180.08083 22800000 30 + 194.09642 23560000 31 + 203.17944 106400000 140 + 272.05866 188480000 248 + 274.05579 59280000 78 + 300.08972 759240000 999 + 301.09335 130720000 172 + 302.08691 239400000 315 + 303.09042 41800000 55 + 315.11334 268280000 353 + 316.11688 47880000 63 + 317.11032 85880000 113 + 335.27335 262960000 346 + 336.27673 69920000 92 +// + diff --git a/NILU/MSBNK-NILU-NL0035.txt b/NILU/MSBNK-NILU-NL0035.txt new file mode 100644 index 0000000000..ee54a4f2a3 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0035.txt @@ -0,0 +1,32 @@ +ACCESSION: MSBNK-NILU-NL0035 +RECORD_TITLE: UV-329; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: UV-329 +CH$NAME: 2-(2H-BENZOTRIAZOL-2-YL)-4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOL +CH$COMPOUND_CLASS: Non-Natural Product; Benzotriazole +CH$FORMULA: C20H25N3O +CH$EXACT_MASS: 323.199762 +CH$SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 +CH$IUPAC: InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2565 +MS$FOCUSED_ION: BASE_PEAK 252.11311 +PK$SPLASH: splash10-0udi-0090000000-e9100c4fe6320ac8d3a8 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 120.05566 593262 17 + 133.06484 3210594 92 + 251.10536 663057 19 + 252.11311 34862862 999 + 253.11658 5618539 161 + 254.11998 418773 12 + 323.1991 1012035 29 +// + diff --git a/NILU/MSBNK-NILU-NL0036.txt b/NILU/MSBNK-NILU-NL0036.txt new file mode 100644 index 0000000000..3f2fbeab23 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0036.txt @@ -0,0 +1,40 @@ +ACCESSION: MSBNK-NILU-NL0036 +RECORD_TITLE: UV-328; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: UV-328 +CH$NAME: 2-(2H-Benzotriazol-2-yl)-4,6-ditertpentylphenol +CH$COMPOUND_CLASS: Non-Natural Product; Benzotriazole +CH$FORMULA: C22H29N3O +CH$EXACT_MASS: 351.231062 +CH$SMILES: CCC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)C(C)(C)CC +CH$IUPAC: InChI=1S/C22H29N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25/h9-14,26H,7-8H2,1-6H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2643 +MS$FOCUSED_ION: BASE_PEAK 322.19119 +PK$SPLASH: splash10-00di-0119000000-79bbee909b9079c9cfc5 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 105.06992 1455855221 47 + 115.05427 1548782150 50 + 119.08554 1300977006 42 + 132.56029 1393903935 45 + 133.06484 1177074434 38 + 224.08185 991220576 32 + 252.11311 4057809233 131 + 253.11658 650488503 21 + 292.14462 619512860 20 + 294.16037 867318004 28 + 322.19119 30944667357 999 + 323.19482 6442933744 208 + 324.1984 681464146 22 + 336.20712 960244933 31 + 351.2305 2601954012 84 +// + diff --git a/NILU/MSBNK-NILU-NL0037.txt b/NILU/MSBNK-NILU-NL0037.txt new file mode 100644 index 0000000000..c100f4e929 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0037.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-NILU-NL0037 +RECORD_TITLE: UV-327; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: UV-327 +CH$NAME: 2-(2'HYDROXY-3',5'-DI-TERT-BUTYLPHENYL)-5-CHLOROBENZOTRIAZOLE +CH$COMPOUND_CLASS: Non-Natural Product; Chlorobenzotriazole +CH$FORMULA: C20H24ClN3O +CH$EXACT_MASS: 357.16079 +CH$SMILES: CC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC(=CC3=N2)Cl)O)C(C)(C)C +CH$IUPAC: InChI=1S/C20H24ClN3O/c1-19(2,3)12-9-14(20(4,5)6)18(25)17(10-12)24-22-15-8-7-13(21)11-16(15)23-24/h7-11,25H,1-6H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2651 +MS$FOCUSED_ION: BASE_PEAK 342.13660 +PK$SPLASH: splash10-0006-0119000000-c54ce564fbd82f99213a +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 126.01059 29671236 63 + 128.00761 10361384 22 + 133.06484 36264844 77 + 149.54077 21664712 46 + 154.01668 17896936 38 + 258.043 15071104 32 + 286.07425 67819968 144 + 288.07141 21664712 46 + 300.08972 9890412 21 + 314.10553 17425964 37 + 342.1366 470501028 999 + 343.14035 97020232 206 + 344.13373 149298124 317 + 345.1373 32026096 68 + 357.16031 91368568 194 + 358.16373 18838880 40 + 359.15726 30142208 64 +// + diff --git a/NILU/MSBNK-NILU-NL0038.txt b/NILU/MSBNK-NILU-NL0038.txt new file mode 100644 index 0000000000..718b070da9 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0038.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-NILU-NL0038 +RECORD_TITLE: Dibutyl phthalate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Dibutyl phthalate +CH$NAME: dibutyl benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: Non-Natural Product; Phthalate +CH$FORMULA: C16H22O4 +CH$EXACT_MASS: 278.15181 +CH$SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC +CH$IUPAC: InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1953 +MS$FOCUSED_ION: BASE_PEAK 149.02347 +PK$SPLASH: splash10-0002-0900000000-0ea103f122228606126b +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 50.01519 167110.25 1.99 + 65.03857 1112668.75 13.25 + 74.01518 113366.25 1.35 + 75.02301 156193.5 1.86 + 76.03085 1547659.25 18.43 + 77.03414 102449.5 1.22 + 77.03861 408958.25 4.87 + 79.05419 170469.25 2.03 + 91.05436 83135.25 0.99 + 93.03365 738140.25 8.79 + 104.02585 1692936 20.16 + 105.02936 135199.75 1.61 + 105.03355 1532543.75 18.25 + 106.0369 118404.75 1.41 + 121.02845 2782091.75 33.13 + 121.03964 670120.5 7.98 + 122.03199 208258 2.48 + 122.03646 571869.75 6.81 + 123.04427 513087.25 6.11 + 132.02092 100770 1.2 + 135.04417 294752.25 3.51 + 148.01541 76417.25 0.91 + 148.05188 47026 0.56 + 149.02347 83891025 999 + 149.53447 20993.75 0.25 + 150.02683 7162227.75 85.29 + 151.02768 453465 5.4 + 151.03029 177187.25 2.11 + 159.08052 84814.75 1.01 + 160.08853 452625.25 5.39 + 167.03397 101609.75 1.21 + 177.09134 125962.5 1.5 + 205.08612 2152279.25 25.63 + 206.08939 270399.5 3.22 + 223.09671 2280761 27.16 + 224.1001 307348.5 3.66 + 233.15392 169629.5 2.02 + 278.15143 54583.75 0.65 +// diff --git a/NILU/MSBNK-NILU-NL0039.txt b/NILU/MSBNK-NILU-NL0039.txt new file mode 100644 index 0000000000..f61ef7c82c --- /dev/null +++ b/NILU/MSBNK-NILU-NL0039.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-NILU-NL0039 +RECORD_TITLE: Dimethoxyethyl phthalate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Dimethoxyethyl phthalate +CH$NAME: Bis(2-methoxyethyl) phthalate +CH$COMPOUND_CLASS: Non-Natural Product; Phthalate +CH$FORMULA: C14H18O6 +CH$EXACT_MASS: 282.110338 +CH$SMILES: COCCOC(=O)C1=CC=CC=C1C(=O)OCCOC +CH$IUPAC: InChI=1S/C14H18O6/c1-17-7-9-19-13(15)11-5-3-4-6-12(11)14(16)20-10-8-18-2/h3-6H,7-10H2,1-2H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1985 +MS$FOCUSED_ION: BASE_PEAK 149.02344 +PK$SPLASH: splash10-0002-0900000000-152630c715d1b7c5c2b4 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 104.0257 17900575 187 + 105.02918 1435875 15 + 105.03365 2871750 30 + 121.02855 4786250 50 + 122.03618 957250 10 + 132.05692 1531600 16 + 133.02834 2488850 26 + 133.06479 7179375 75 + 134.06824 670075 7 + 135.04405 765800 8 + 147.04375 2680300 28 + 148.05183 6222125 65 + 149.02344 95629275 999 + 149.05968 765800 8 + 162.03111 670075 7 + 163.03886 5360600 56 + 167.03389 8615250 90 + 175.03902 765800 8 + 176.04677 21538125 225 + 194.0573 2201675 23 + 206.05731 2297400 24 + 207.06551 5360600 56 +// diff --git a/NILU/MSBNK-NILU-NL0040.txt b/NILU/MSBNK-NILU-NL0040.txt new file mode 100644 index 0000000000..fd113857e4 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0040.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-NILU-NL0040 +RECORD_TITLE: Bis(4-methyl-2-pentyl) phthalate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Bis(4-methyl-2-pentyl) phthalate +CH$NAME: bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: Non-Natural Product; Phthalate +CH$FORMULA: C20H30O4 +CH$EXACT_MASS: 334.214409 +CH$SMILES: CC(C)CC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)CC(C)C +CH$IUPAC: InChI=1S/C20H30O4/c1-13(2)11-15(5)23-19(21)17-9-7-8-10-18(17)20(22)24-16(6)12-14(3)4/h7-10,13-16H,11-12H2,1-6H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2059 +MS$FOCUSED_ION: BASE_PEAK 149.02344 +PK$SPLASH: splash10-0002-0900000000-e973be12f76c199492fe +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 104.0257 372359 13 + 105.03365 401002 14 + 121.02855 572860 20 + 122.03618 486931 17 + 149.02344 28614357 999 + 150.02673 2463298 86 + 150.03107 544217 19 + 151.03012 57286 2 + 151.03447 57286 2 + 167.03389 5728600 200 + 168.03735 515574 18 + 251.12776 343716 12 diff --git a/NILU/MSBNK-NILU-NL0041.txt b/NILU/MSBNK-NILU-NL0041.txt new file mode 100644 index 0000000000..8df3a30be1 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0041.txt @@ -0,0 +1,33 @@ +ACCESSION: MSBNK-NILU-NL0041 +RECORD_TITLE: Dicyclohexyl phthalate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Dicyclohexyl phthalate +CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: Non-Natural Product; Phthalate +CH$FORMULA: C20H26O4 +CH$EXACT_MASS: 330.18311 +CH$SMILES: C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3 +CH$IUPAC: InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2503 +MS$FOCUSED_ION: BASE_PEAK 149.02344 +PK$SPLASH: splash10-0002-0900000000-7f056a5ca4111d0c7511 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 105.03365 921206 11 + 121.02855 1591174 19 + 122.03618 1423682 17 + 149.02344 83662254 999 + 150.02673 7369648 88 + 150.03107 2931110 35 + 151.03447 251238 3 + 167.03389 13064376 156 + 168.03735 1172444 14 + 249.11217 921206 11 diff --git a/NILU/MSBNK-NILU-NL0042.txt b/NILU/MSBNK-NILU-NL0042.txt new file mode 100644 index 0000000000..af0e7ef76d --- /dev/null +++ b/NILU/MSBNK-NILU-NL0042.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-NILU-NL0042 +RECORD_TITLE: Bis(2-ethoxyethyl) phthalate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Bis(2-ethoxyethyl) phthalate +CH$NAME: bis(2-ethoxyethyl) benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: Non-Natural Product; Phthalate +CH$FORMULA: C16H22O6 +CH$EXACT_MASS: 310.141638 +CH$SMILES: CCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCC +CH$IUPAC: InChI=1S/C16H22O6/c1-3-19-9-11-21-15(17)13-7-5-6-8-14(13)16(18)22-12-10-20-4-2/h5-8H,3-4,9-12H2,1-2H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2100 +MS$FOCUSED_ION: BASE_PEAK 149.02344 +PK$SPLASH: splash10-0002-0900000000-02976b18797e8633e5bb +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 104.0257 11775663 139 + 105.02918 931887 11 + 105.03365 3134529 37 + 121.02855 7116228 84 + 122.03618 1101321 13 + 132.02057 1948491 23 + 132.05692 3388680 40 + 133.02834 1016604 12 + 133.06479 14825475 175 + 134.06824 1440189 17 + 135.04405 931887 11 + 147.04375 931887 11 + 148.05183 10928493 129 + 149.02344 84632283 999 + 149.05556 931887 11 + 150.02673 7539813 89 + 167.03389 1101321 13 + 176.04677 14232456 168 + 177.0502 1524906 18 + 193.04944 20247363 239 + 194.05287 2202642 26 +// + diff --git a/NILU/MSBNK-NILU-NL0043.txt b/NILU/MSBNK-NILU-NL0043.txt new file mode 100644 index 0000000000..22b041652d --- /dev/null +++ b/NILU/MSBNK-NILU-NL0043.txt @@ -0,0 +1,36 @@ +ACCESSION: MSBNK-NILU-NL0043 +RECORD_TITLE: Di-n-pentyl phthalate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Di-n-pentyl phthalate +CH$NAME: dipentyl benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: Non-Natural Product; Phthalate +CH$FORMULA: C18H26O4 +CH$EXACT_MASS: 306.18311 +CH$SMILES: CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC +CH$IUPAC: InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2140 +MS$FOCUSED_ION: BASE_PEAK 149.02344 +PK$SPLASH: splash10-0002-0900000000-639d9a5b54027df567d2 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 104.0257 466360 8 + 105.03365 582950 10 + 121.02855 1224195 21 + 122.03618 291475 5 + 123.04401 291475 5 + 149.02344 58236705 999 + 150.02673 5129960 88 + 167.03389 174885 3 + 176.04677 174885 3 + 219.10176 699540 12 + 237.11231 1399080 24 + 238.11569 174885 3 +// diff --git a/NILU/MSBNK-NILU-NL0044.txt b/NILU/MSBNK-NILU-NL0044.txt new file mode 100644 index 0000000000..6379591de2 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0044.txt @@ -0,0 +1,35 @@ +ACCESSION: MSBNK-NILU-NL0044 +RECORD_TITLE: Di-n-hexyl phthalate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Di-n-hexyl phthalate +CH$NAME: dihexyl benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: Non-Natural Product; Phthalate +CH$FORMULA: C20H30O4 +CH$EXACT_MASS: 334.214409 +CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC +CH$IUPAC: InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2332 +MS$FOCUSED_ION: BASE_PEAK 149.02344 +PK$SPLASH: splash10-0002-0900000000-e0b0f3c1316d5b99c3ef +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 105.03365 671808 8 + 121.02855 1343616 16 + 122.03618 419880 5 + 123.04401 587832 7 + 149.02344 83892024 999 + 150.02673 7305912 87 + 167.03389 335904 4 + 176.04677 251928 3 + 233.11717 755784 9 + 251.12776 2267352 27 + 252.13109 335904 4 +// diff --git a/NILU/MSBNK-NILU-NL0045.txt b/NILU/MSBNK-NILU-NL0045.txt new file mode 100644 index 0000000000..29cb025624 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0045.txt @@ -0,0 +1,37 @@ +ACCESSION: MSBNK-NILU-NL0045 +RECORD_TITLE: Dinonyl phthalate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Dinonyl phthalate +CH$NAME: dinonyl benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: Non-Natural Product; Phthalate +CH$FORMULA: C26H42O4 +CH$EXACT_MASS: 418.30831 +CH$SMILES: CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC +CH$IUPAC: InChI=1S/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2919 +MS$FOCUSED_ION: BASE_PEAK 149.02344 +PK$SPLASH: splash10-0002-0900000000-3cb2bfa02f05558f95f3 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 105.03365 435900 6 + 121.02855 726500 10 + 122.03618 363250 5 + 123.04401 435900 6 + 149.02344 72577350 999 + 150.02673 6393200 88 + 150.03107 508550 7 + 151.03012 145300 2 + 167.03389 871800 12 + 176.04677 217950 3 + 275.16437 435900 6 + 293.17484 2034200 28 + 294.1781 363250 5 +// diff --git a/NILU/MSBNK-NILU-NL0046.txt b/NILU/MSBNK-NILU-NL0046.txt new file mode 100644 index 0000000000..0a1502deeb --- /dev/null +++ b/NILU/MSBNK-NILU-NL0046.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-NILU-NL0046 +RECORD_TITLE: Benzyl butyl phthalate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Benzyl butyl phthalate +CH$NAME: 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: Non-Natural Product; Phthalate +CH$FORMULA: C19H20O4 +CH$EXACT_MASS: 312.13616 +CH$SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2 +CH$IUPAC: InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2344 +MS$FOCUSED_ION: BASE_PEAK 149.02347 +PK$SPLASH: splash10-0002-2900000000-da2e2bf7d86c60fe2fd9 +PK$NUM_PEAK: 63 +PK$PEAK: m/z int. rel.int. + 50.01519 203032.32 3.84 + 51.023 121607.9 2.3 + 56.06205 105746 2 + 63.02299 154389.16 2.92 + 65.03857 2252389.8 42.6 + 74.01518 125837.74 2.38 + 75.02301 140642.18 2.66 + 76.03085 1660740.93 31.41 + 77.03414 105746 2 + 77.03861 1240929.31 23.47 + 78.04204 79838.23 1.51 + 78.04648 111562.03 2.11 + 79.05419 1593063.49 30.13 + 80.05759 84068.07 1.59 + 89.03867 723302.64 13.68 + 90.04639 219951.68 4.16 + 91.05436 14205388.91 268.67 + 92.05774 1050057.78 19.86 + 92.0622 338387.2 6.4 + 104.02585 5847753.8 110.6 + 105.02936 458408.91 8.67 + 105.03355 3275482.35 61.95 + 105.0699 43884.59 0.83 + 106.0369 244273.26 4.62 + 106.04132 118435.52 2.24 + 107.04924 702682.17 13.29 + 108.0526 54987.92 1.04 + 115.0543 42827.13 0.81 + 118.04145 158619 3 + 121.02845 1806670.41 34.17 + 122.03199 121607.9 2.3 + 122.03646 2094299.53 39.61 + 123.04427 6363794.28 120.36 + 132.02092 2881578.5 54.5 + 133.02425 240572.15 4.55 + 133.02861 347904.34 6.58 + 133.10138 188227.88 3.56 + 135.04417 2694408.08 50.96 + 136.05211 350019.26 6.62 + 146.03655 100458.7 1.9 + 149.02347 52820127 999 + 149.05946 157561.54 2.98 + 150.02683 4551307.84 86.08 + 150.03095 776175.64 14.68 + 151.02768 268066.11 5.07 + 151.03029 111562.03 2.11 + 152.06218 187170.42 3.54 + 159.08052 114734.41 2.17 + 161.09621 78252.04 1.48 + 165.06981 881921.64 16.68 + 166.07744 144872.02 2.74 + 177.09134 811600.55 15.35 + 178.09464 95700.131.81 + 178.09906 567856.02 10.74 + 181.06503 109975.84 2.08 + 193.06517 224181.52 4.24 + 194.073 246916.91 4.67 + 205.08612 512868.1 9.7 + 206.09401 5990510.9 113.3 + 207.09735 752911.52 14.24 + 209.0602 96228.86 1.82 + 238.06282 1026264.93 19.41 + 239.06615 164963.76 3.12 +// diff --git a/NILU/MSBNK-NILU-NL0047.txt b/NILU/MSBNK-NILU-NL0047.txt new file mode 100644 index 0000000000..a210ef8f27 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0047.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-NILU-NL0047 +RECORD_TITLE: Bis(2-ethylhexyl) phthalate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Bis(2-ethylhexyl) phthalate +CH$NAME: bis(2-ethylhexyl) benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: Non-Natural Product; Phthalate +CH$FORMULA: C24H38O4 +CH$EXACT_MASS: 390.27701 +CH$SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2530 +MS$FOCUSED_ION: BASE_PEAK 149.02347 +PK$SPLASH: splash10-0002-1900000000-00ea4597bef78a88c163 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 55.05431 517282.94 17.39 + 56.06205 138318.9 4.65 + 57.06995 708549.72 23.82 + 65.03857 196918.52 6.62 + 67.05428 155869.04 5.24 + 69.06993 234101.02 7.87 + 70.07778 508359.14 17.09 + 71.08558 1264799.92 42.52 + 72.08891 76447.22 2.57 + 76.03085 388185.3 13.05 + 77.03861 121363.68 4.08 + 79.05419 59194.54 1.99 + 82.07775 158546.18 5.33 + 83.08559 634482.18 21.33 + 84.08894 42536.78 1.43 + 84.09342 290023.5 9.75 + 93.03365 195133.76 6.56 + 97.10133 54435.18 1.83 + 104.02585 891785.08 29.98 + 105.02936 68713.26 2.31 + 105.03355 302516.82 10.17 + 112.12483 49675.82 1.67 + 113.13258 249866.4 8.4 + 121.02845 568446.06 19.11 + 121.03964 92212.6 3.1 + 122.03646 393837.04 13.24 + 123.04427 75257.38 2.53 + 132.02092 204355.02 6.87 + 133.02861 41644.4 1.4 + 149.02347 29716254 999 + 150.02683 2577490.9 86.65 + 150.03095 345351.06 11.61 + 151.02768 160628.4 5.4 + 151.03029 64251.36 2.16 + 162.03137 93699.9 3.15 + 163.03903 50865.66 1.71 + 167.03397 5635379.7 189.45 + 168.03732 492891.22 16.57 + 279.15924 911119.98 30.63 + 280.16257 157058.88 5.28 +// diff --git a/NILU/MSBNK-NILU-NL0049.txt b/NILU/MSBNK-NILU-NL0049.txt new file mode 100644 index 0000000000..12e365a4c7 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0049.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-NILU-NL0049 +RECORD_TITLE: TCEP; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: TCEP +CH$NAME: Tris(2-chloroethyl) phosphate +CH$COMPOUND_CLASS: Non-Natural Product; Chlorinated Phosphate Ester +CH$FORMULA: C6H12Cl3O4P +CH$EXACT_MASS: 283.953878 +CH$SMILES: C(CCl)OP(=O)(OCCCl)OCCCl +CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1759 +MS$FOCUSED_ION: BASE_PEAK 283.953878 +PK$SPLASH: splash10-0f6w-2980000000-ad4d1f4fb833e77e4bb1 +PK$NUM_PEAK: 94 +PK$PEAK: m/z int. rel.int. + 51.23851 57918 7 + 51.73778 41370 5 + 53.03859 74466 9 + 55.74108 33096 4 + 56.24043 16548 2 + 57.03359 24822 3 + 61.99186 198576 24 + 62.2449 74466 9 + 62.74416 41370 5 + 62.96314 24822 3 + 62.99968 1778910 215 + 63.98893 66192 8 + 64.97875 49644 6 + 64.99674 595728 72 + 71.04921 74466 9 + 76.97882 16548 2 + 78.9945 49644 6 + 79.05422 16548 2 + 80.97373 587454 71 + 81.98153 24822 3 + 82.94486 16548 2 + 82.98926 24822 3 + 89.01534 471618 57 + 90.99448 24822 3 + 91.01244 140658 17 + 92.97372 99288 12 + 94.9894 33096 4 + 98.98428 4914756 594 + 100.98854 33096 4 + 106.98935 74466 9 + 109.00506 41370 5 + 110.98428 33096 4 + 112.99994 33096 4 + 116.95044 4459686 539 + 118.94752 1431402 173 + 118.95461 24822 3 + 122.98441 91014 11 + 123.99216 91014 11 + 125.00001 5378100 650 + 126.0034 115836 14 + 127.0042 41370 5 + 134.91663 339234 41 + 136.91364 231672 28 + 136.99991 99288 12 + 138.91078 41370 5 + 139.01564 24822 3 + 142.96606 8207808 992 + 143.96941 173754 21 + 144.96312 2647680 320 + 144.9698 57918 7 + 145.96658 57918 7 + 151.01561 1696170 205 + 152.01892 66192 8 + 158.96079 49644 6 + 160.93221 82740 10 + 160.95805 24822 3 + 160.97665 3450258 417 + 161.98 66192 8 + 162.92915 57918 7 + 162.97365 1092168 132 + 162.98027 24822 3 + 170.99728 24822 3 + 172.97673 49644 6 + 186.99223 5808348 702 + 187.99556 248220 30 + 188.98935 1853376 224 + 188.99701 33096 4 + 189.9926 74466 9 + 204.95844 7272846 879 + 205.96172 306138 37 + 206.95549 4707906 569 + 207.95877 206850 25 + 208.95255 728112 88 + 209.95573 24822 3 + 213.008 140658 17 + 215.00491 41370 5 + 222.96898 4145274 501 + 223.97241 182028 22 + 224.96605 2664228 322 + 225.96944 115836 14 + 226.96315 413700 50 + 226.97023 24822 3 + 234.96904 372330 45 + 235.97231 24822 3 + 236.96613 239946 29 + 238.96314 41370 5 + 248.98471 8265726 999 + 249.9881 537810 65 + 250.98184 5229168 632 + 251.98512 347508 42 + 252.97888 843948 102 + 252.98596 33096 4 + 253.98256 49644 6 + 284.96127 24822 3 +// diff --git a/NILU/MSBNK-NILU-NL0050.txt b/NILU/MSBNK-NILU-NL0050.txt new file mode 100644 index 0000000000..0096dd17e5 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0050.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-NILU-NL0050 +RECORD_TITLE: TCPP; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: TCPP +CH$NAME: tris(1-chloropropan-2-yl) phosphate +CH$COMPOUND_CLASS: Non-Natural Product; Chlorinated Phosphate Ester +CH$FORMULA: C9H18Cl3O4P +CH$EXACT_MASS: 326.000828 +CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl +CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1792 +MS$FOCUSED_ION: BASE_PEAK 124.99985 +PK$SPLASH: splash10-00dj-2930000000-7cee9d176ce729085a82 +PK$NUM_PEAK: 88 +PK$PEAK: m/z int. rel.int. + 50.2509 22395 3 + 50.75015 7465 1 + 57.03351 29860 4 + 64.9787 14930 2 + 67.0542 14930 2 + 69.25269 7465 1 + 74.99968 22395 3 + 76.00744 37325 5 + 76.99668 7465 1 + 77.01532 82115 11 + 78.00449 7465 1 + 78.99447 14930 2 + 79.01232 29860 4 + 80.97365 209020 28 + 81.07002 7465 1 + 81.98154 14930 2 + 82.98926 7465 1 + 88.97871 7465 1 + 93.01025 7465 1 + 98.98032 29860 4 + 98.98109 14930 2 + 98.98415 4023635 539 + 98.98727 22395 3 + 98.98794 22395 3 + 99.98843 7465 1 + 100.98846 29860 4 + 102.99437 37325 5 + 106.98928 7465 1 + 116.95033 1687090 226 + 118.9474 552410 74 + 118.95432 7465 1 + 121.00497 89580 12 + 122.9842 44790 6 + 123.99217 7465 1 + 124.99442 52255 7 + 124.99549 29860 4 + 124.99985 7457535 999 + 125.00424 37325 5 + 125.00521 44790 6 + 125.00687 22395 3 + 126.00323 156765 21 + 127.00407 59720 8 + 136.99997 82115 11 + 138.00774 67185 9 + 139.0155 948055 127 + 140.01886 29860 4 + 141.01991 7465 1 + 156.98161 1216795 163 + 157.98508 37325 5 + 158.96085 164230 22 + 158.97862 395645 53 + 159.98206 14930 2 + 160.95795 52255 7 + 165.03111 29860 4 + 172.97652 134370 18 + 174.97354 44790 6 + 174.99213 477760 64 + 175.99539 14930 2 + 176.98917 156765 21 + 177.99252 7465 1 + 179.04694 7465 1 + 201.00775 2508240 336 + 202.01108 134370 18 + 203.00481 791290 106 + 203.01111 7465 1 + 203.01311 7465 1 + 204.00812 44790 6 + 214.01555 7465 1 + 215.02341 350855 47 + 216.02679 22395 3 + 217.02054 111975 15 + 218.02396 7465 1 + 232.98961 44790 6 + 234.96884 22395 3 + 234.98671 29860 4 + 236.96587 14930 2 + 248.9846 7465 1 + 251.00026 37325 5 + 252.99724 22395 3 + 277.0159 559875 75 + 278.01935 44790 6 + 279.01291 350855 47 + 280.01639 29860 4 + 281.00992 59720 8 + 291.03159 82115 11 + 292.03507 7465 1 + 293.02863 52255 7 + 327.00839 7465 1 +// diff --git a/NILU/MSBNK-NILU-NL0051.txt b/NILU/MSBNK-NILU-NL0051.txt new file mode 100644 index 0000000000..ceb491acf4 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0051.txt @@ -0,0 +1,147 @@ +ACCESSION: MSBNK-NILU-NL0051 +RECORD_TITLE: TDCPP; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: TDCPP +CH$NAME: Tris(1,3-dichloroisopropyl)phosphate +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphate flame retardants +CH$FORMULA: C9H15Cl6O4P +CH$EXACT_MASS: 427.883911 +CH$SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl +CH$IUPAC: InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2325 +MS$FOCUSED_ION: BASE_PEAK 98.98421 +PK$SPLASH: splash10-0597-6942000000-97fcbd7e714beaea4351 +PK$NUM_PEAK: 123 +PK$PEAK: m/z int. rel.int. + 50.98109 220956 3 + 52.23721 220956 3 + 52.73644 147304 2 + 57.03357 5818508 79 + 58.03696 220956 3 + 64.97878 294608 4 + 67.23113 147304 2 + 67.73047 73652 1 + 72.98398 220956 3 + 74.99966 31891316 433 + 76.00301 957476 13 + 76.00748 294608 4 + 76.9967 10900496 148 + 78.00005 368260 5 + 78.00454 73652 1 + 78.9946 810172 11 + 80.97367 1841300 25 + 80.99162 294608 4 + 81.03355 147304 2 + 81.98148 73652 1 + 82.94491 1031128 14 + 82.98929 73652 1 + 88.97884 147304 2 + 90.99451 368260 5 + 92.99165 73652 1 + 93.0103 147304 2 + 94.98923 73652 1 + 95.22247 73652 1 + 96.96063 73652 1 + 98.93977 294608 4 + 98.98421 73578348 999 + 98.98804 441912 6 + 98.99963 220956 3 + 100.98843 589216 8 + 104.97359 147304 2 + 108.96074 441912 6 + 109.96847 294608 4 + 110.95776 294608 4 + 110.9764 515564 7 + 111.96545 147304 2 + 112.97336 368260 5 + 116.95035 2283212 31 + 118.9473 736520 10 + 118.98938 220956 3 + 121.005 294608 4 + 122.98428 4198164 57 + 124.99994 589216 8 + 128.95035 220956 3 + 134.91641 147304 2 + 134.98422 957476 13 + 135.99208 147304 2 + 136.99995 6481376 88 + 138.00324 220956 3 + 140.9503 368260 5 + 140.99486 515564 7 + 142.9474 147304 2 + 148.9997 147304 2 + 152.95033 73652 1 + 154.96605 17234568 234 + 155.96939 515564 7 + 156.96312 5597552 76 + 157.96639 147304 2 + 158.96086 20106996 273 + 159.96426 441912 6 + 160.95799 6334072 86 + 160.96526 147304 2 + 160.9998 147304 2 + 161.96137 147304 2 + 170.9608 294608 4 + 171.96858 73652 1 + 172.93208 368260 5 + 172.97661 2356864 32 + 174.92921 220956 3 + 174.97359 73520 10 + 190.94264 56270128 764 + 191.94592 1767648 24 + 192.93971 36163132 491 + 193.94299 1252084 17 + 194.93677 5744856 78 + 195.94017 147304 2 + 206.93762 147304 2 + 208.95331 26514720 360 + 209.95657 883824 12 + 210.95021 17087264 232 + 211.95357 515564 7 + 212.94737 2725124 37 + 232.95331 515564 7 + 234.89217 147304 2 + 234.95039 368260 5 + 234.96895 73652 1 + 246.96893 1252084 17 + 248.96599 810172 11 + 268.93021 15245964 207 + 269.9335 810172 11 + 270.92719 14362140 195 + 271.93051 810172 11 + 272.92435 4566424 62 + 274.92111 515564 7 + 282.94562 515564 7 + 284.94293 515564 7 + 302.90897 883824 12 + 304.90579 441912 6 + 318.92246 2798776 38 + 319.92526 220956 3 + 320.91922 3608948 49 + 321.92273 220956 3 + 322.91647 1693996 23 + 323.91995 147304 2 + 324.91361 368260 5 + 356.93802 294608 4 + 358.93503 368260 5 + 360.93204 147304 2 + 378.89908 7438852 101 + 379.90241 662868 9 + 380.89618 11784320 160 + 381.89951 1031128 14 + 382.89301 7438852 101 + 383.89633 589216 8 + 384.89002 2356864 32 + 385.89282 220956 3 + 386.88687 368260 5 + 394.91177 220956 3 + 396.90884 73652 1 +// diff --git a/NILU/MSBNK-NILU-NL0052.txt b/NILU/MSBNK-NILU-NL0052.txt new file mode 100644 index 0000000000..dbe5f6fee4 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0052.txt @@ -0,0 +1,146 @@ +ACCESSION: MSBNK-NILU-NL0052 +RECORD_TITLE: TPP; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: TPP +CH$NAME: Triphenyl phosphate +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphate flame retardant +CH$FORMULA: C18H15O4P +CH$EXACT_MASS: 326.070795 +CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 +CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2398 +MS$FOCUSED_ION: BASE_PEAK 325.06241 +PK$SPLASH: splash10-004i-3779000000-dac8d90f3da465ffb0f1 +PK$NUM_PEAK: 123 +PK$PEAK: m/z int. rel.int. + 50.01514 69933.96 7.11 + 51.02296 532029.24 54.09 + 52.02632 23212.96 2.36 + 53.03861 22524.44 2.29 + 53.75526 29212.92 2.97 + 58.25784 20557.24 2.09 + 62.01516 20753.96 2.11 + 63.02295 134851.56 13.71 + 64.03079 46622.64 4.74 + 65.03861 933338.04 94.89 + 66.04193 46130.84 4.69 + 66.04645 178228.32 18.12 + 74.01513 94327.24 9.59 + 75.02297 72491.32 7.37 + 76.03079 91966.6 9.35 + 77.0386 2676769.04 272.14 + 78.04198 171244.76 17.41 + 81.03352 76327.36 7.76 + 81.26408 89507.6 9.1 + 81.26563 21540.84 2.19 + 81.51588 32262.08 3.28 + 83.00456 16032.68 1.63 + 84.01238 36196.48 3.68 + 89.0382 30688.32 3.12 + 89.03867 30983.4 3.15 + 92.02569 102982.92 10.47 + 93.03356 121769.68 12.38 + 94.04137 1250549.04 127.14 + 95.04474 78786.36 8.01 + 95.04919 106425.52 10.82 + 98.99962 27245.72 2.77 + 100.00729 159441.56 16.21 + 102.04652 23212.96 2.36 + 105.04479 94327.24 9.59 + 109.02852 97278.04 9.89 + 112.00752 27049 2.75 + 113.03866 16327.76 1.66 + 115.05438 614258.2 62.45 + 116.05769 60393.04 6.14 + 121.02849 14360.56 1.46 + 126.04653 26852.28 2.73 + 127.05433 29311.28 2.98 + 128.00237 23409.68 2.38 + 128.06213 103769.8 10.55 + 129.06995 44065.28 4.48 + 131.04927 28327.68 2.88 + 133.0202 23508.04 2.39 + 138.99443 683897.08 69.53 + 139.05428 220719.84 22.44 + 139.99794 37868.6 3.85 + 140.00221 303932.4 30.9 + 140.05759 25180.16 2.56 + 140.06213 38360.4 3.9 + 141.06992 1103795.92 112.22 + 142.07332 127277.84 12.94 + 142.07777 310522.52 31.57 + 143.08119 39245.64 3.99 + 144.05705 13475.32 1.37 + 150.04646 60589.76 6.16 + 151.05428 195638.04 19.89 + 152.05795 19376.92 1.97 + 152.06207 701405.16 71.31 + 153.06551 89409.24 9.09 + 153.06992 95802.64 9.74 + 155.04907 38753.84 3.94 + 155.06039 18098.24 1.84 + 155.99712 166425.12 16.92 + 157.00497 33344.04 3.39 + 157.06484 69638.88 7.08 + 159.03584 30885.04 3.14 + 165.0699 21442.48 2.18 + 168.05698 2028970.08 206.28 + 169.06059 227998.48 23.18 + 169.06473 3313256.6 336.85 + 170.06827 408685.8 41.55 + 170.07263 1560874.84 158.69 + 171.07588 196326.56 19.96 + 172.99974 22426.08 2.28 + 179.06035 46721 4.75 + 185.05959 44262 4.5 + 186.02284 147835.08 15.03 + 187.03069 258981.88 26.33 + 188.03383 28327.68 2.88 + 199.03093 34229.28 3.48 + 202.0777 141048.24 14.34 + 203.02567 32557.16 3.31 + 203.08559 44065.28 4.48 + 204.03349 33737.48 3.43 + 213.01073 14458.92 1.47 + 214.01701 50753.76 5.16 + 215.02562 3527287.96 358.61 + 215.08556 91868.24 9.34 + 216.02898 446947.84 45.44 + 216.09381 29114.56 2.96 + 217.10121 118032 12 + 218.07288 19573.64 1.99 + 218.10931 43376.76 4.41 + 226.07773 380358.12 38.67 + 227.08568 775470.24 78.84 + 228.09348 2010183.32 204.37 + 229.0967 286817.76 29.16 + 229.10135 318686.4 32.4 + 230.10509 65901.2 6.7 + 231.0206 474587 48.25 + 231.08055 33835.84 3.44 + 232.02847 1626185.88 165.33 + 233.03635 2366738.32 240.62 + 234.03958 306588.12 31.17 + 235.04129 15442.52 1.57 + 244.08838 197506.88 20.08 + 245.09631 340128.88 34.58 + 246.10428 352325.52 35.82 + 247.10757 71212.64 7.24 + 248.02332 93737.08 9.53 + 249.03124 574815.84 58.44 + 250.03453 74065.08 7.53 + 289.04138 215703.48 21.93 + 290.04431 39048.92 3.97 + 299.04697 27049 2.75 + 307.05191 294883.28 29.98 + 325.06241 9826164 999 + 326.06943 6494809.16 660.31 + 327.07401 1086681.28 110.48 diff --git a/NILU/MSBNK-NILU-NL0053.txt b/NILU/MSBNK-NILU-NL0053.txt new file mode 100644 index 0000000000..cadff56535 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0053.txt @@ -0,0 +1,221 @@ +ACCESSION: MSBNK-NILU-NL0053 +RECORD_TITLE: Tri(2-isopropylphenyl)phosphate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Tri(2-isopropylphenyl)phosphate +CH$NAME: tris(2-propan-2-ylphenyl) phosphate +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphate flame retardant +CH$FORMULA: C27H33O4P +CH$EXACT_MASS: 452.211647 +CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C +CH$IUPAC: InChI=1S/C27H33O4P/c1-19(2)22-13-7-10-16-25(22)29-32(28,30-26-17-11-8-14-23(26)20(3)4)31-27-18-12-9-15-24(27)21(5)6/h7-21H,1-6H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2753 +MS$FOCUSED_ION: BASE_PEAK 251.04678 +PK$SPLASH: splash10-0gb9-1971100000-9ba83a563af4302b8ecb +PK$NUM_PEAK: 197 +PK$PEAK: m/z int. rel.int. + 50.24449 392870 10 + 50.35599 117861 3 + 51.02296 117861 3 + 62.7604 353583 9 + 62.76145 78574 2 + 65.03856 550018 14 + 73.272 117861 3 + 75.02291 78574 2 + 76.03082 78574 2 + 77.03859 3142960 80 + 78.04199 196435 5 + 78.04644 2710803 69 + 79.04982 196435 5 + 79.05429 510731 13 + 83.78368 39287 1 + 89.03854 314296 8 + 90.04651 39287 1 + 91.05421 6796651 173 + 92.0578 510731 13 + 93.06989 196435 5 + 95.04916 432157 11 + 98.98426 157148 4 + 102.04641 510731 13 + 103.05016 39287 1 + 103.05431 3496543 89 + 104.05757 275009 7 + 104.06202 235722 6 + 105.03356 39287 1 + 105.06995 392870 10 + 107.04919 1139323 29 + 108.0525 78574 2 + 113.05072 39287 1 + 115.05428 5421606 138 + 116.0577 550018 14 + 116.06212 589305 15 + 117.06992 22079294 562 + 118.04141 39287 1 + 118.07353 2121498 54 + 118.07765 32293914 822 + 118.08259 196435 5 + 119.04917 392870 10 + 119.08108 3182247 81 + 119.0854 314296 8 + 120.05256 39287 1 + 120.05704 117861 3 + 120.08445 117861 3 + 121.02837 39287 1 + 121.06486 903601 23 + 122.06815 78574 2 + 128.0621 235722 6 + 129.06993 196435 5 + 131.04924 117861 3 + 132.05702 117861 3 + 133.02039 78574 2 + 133.06484 117861 3 + 134.07282 78574 2 + 135.08041 353583 9 + 136.05191 39287 1 + 137.01509 471444 12 + 141.00992 117861 3 + 141.06996 78574 2 + 143.08551 39287 1 + 145.10126 157148 4 + 149.01506 942888 24 + 150.01859 78574 2 + 150.06757 39287 1 + 151.03076 78574 2 + 152.06204 471444 12 + 153.06986 510731 13 + 154.07329 78574 2 + 155.08554 39287 1 + 157.00484 157148 4 + 160.12466 39287 1 + 163.03078 510731 13 + 164.06198 39287 1 + 165.00998 1767915 45 + 165.04642 117861 3 + 165.0699 864314 22 + 166.01334 117861 3 + 166.07324 117861 3 + 166.07764 78574 2 + 167.02579 275009 7 + 167.08562 78574 2 + 168.05699 78574 2 + 169.00497 78574 2 + 169.06467 117861 3 + 170.07254 39287 1 + 174.00766 78574 2 + 175.01544 5343032 136 + 176.01892 353583 9 + 176.06215 157148 4 + 177.06979 196435 5 + 178.07765 2671516 68 + 179.02557 1650054 42 + 179.08099 353583 9 + 179.08554 785740 20 + 180.02882 157148 4 + 180.08873 117861 3 + 181.04134 314296 8 + 181.06471 235722 6 + 183.02051 903601 23 + 183.08043 314296 8 + 184.02391 78574 2 + 187.01552 1060749 27 + 189.06981 432157 11 + 190.07765 353583 9 + 191.02548 39287 1 + 191.08098 39287 1 + 191.08554 353583 9 + 192.08873 39287 1 + 192.09337 117861 3 + 193.10117 235722 6 + 194.07259 78574 2 + 195.08052 275009 7 + 196.08345 39287 1 + 197.03624 707166 18 + 197.09596 157148 4 + 198.03954 78574 2 + 199.05188 157148 4 + 201.03107 982175 25 + 202.03438 78574 2 + 202.07759 353583 9 + 203.08553 353583 9 + 204.08873 78574 2 + 204.09343 117861 3 + 205.10144 157148 4 + 206.1091 117861 3 + 207.08054 39287 1 + 215.02557 392870 10 + 215.04669 2239359 57 + 216.02878 78574 2 + 216.05484 1257184 32 + 217.06256 785740 20 + 218.06627 78574 2 + 221.13236 903601 23 + 222.13593 157148 4 + 233.03626 392870 10 + 239.08516 157148 4 + 240.09399 78574 2 + 241.04131 235722 6 + 245.03633 117861 3 + 249.03087 275009 7 + 251.04678 39247713 999 + 252.05017 5068023 129 + 253.05205 392870 10 + 253.10114 78574 2 + 254.05469 39287 1 + 255.05684 78574 2 + 257.03632 117861 3 + 259.05197 432157 11 + 261.03131 235722 6 + 263.04694 1100036 28 + 264.05048 157148 4 + 267.05673 39287 1 + 273.06757 628592 16 + 274.07123 117861 3 + 275.04657 157148 4 + 275.08337 275009 7 + 277.06247 2042924 52 + 278.06577 275009 7 + 279.07788 78574 2 + 289.06232 117861 3 + 291.07816 5696615 145 + 292.08127 864314 22 + 293.09375 16461253 419 + 294.09714 2671516 68 + 301.09888 117861 3 + 305.09415 39287 1 + 317.0939 157148 4 + 319.10931 510731 13 + 320.11258 157148 4 + 327.07819 157148 4 + 333.12494 785740 20 + 334.13287 2750090 70 + 335.14084 6993086 178 + 336.14441 982175 25 + 337.14722 157148 4 + 339.07785 471444 12 + 351.07809 78574 2 + 353.09375 1964350 50 + 354.09699 392870 10 + 365.09375 39287 1 + 367.10931 3221534 82 + 368.11261 550018 14 + 393.12494 78574 2 + 395.14063 1139323 29 + 396.14407 275009 7 + 397.14703 39287 1 + 409.15628 3378682 86 + 410.15982 667879 17 + 411.16309 117861 3 + 437.18756 510731 13 + 438.19153 157148 4 + 447.34726 78574 2 + 452.21109 8564566 218 + 453.21466 2553655 65 + 454.21756 432157 11 +// diff --git a/NILU/MSBNK-NILU-NL0054.txt b/NILU/MSBNK-NILU-NL0054.txt new file mode 100644 index 0000000000..49f361d80d --- /dev/null +++ b/NILU/MSBNK-NILU-NL0054.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-NILU-NL0054 +RECORD_TITLE: Tributyl phosphate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Tributyl phosphate +CH$NAME: Tri-n-butyl phosphate +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphorus flame retardant +CH$FORMULA: C12H27O4P +CH$EXACT_MASS: 266.164696 +CH$SMILES: CCCCOP(=O)(OCCCC)OCCCC +CH$IUPAC: InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI NA +MS$FOCUSED_ION: BASE_PEAK 98.98423 +PK$SPLASH: splash10-0002-9200000000-c806123e439e7bfa7a86 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 55.05443 225924 6 + 64.97878 75308 2 + 80.97366 527156 14 + 81.98143 527156 14 + 82.98925 263578 7 + 98.98423 37616346 999 + 110.98418 640118 17 + 111.99203 188270 5 + 112.99985 979004 26 + 119.02579 225924 6 + 125 2409856 64 + 127.0155 677772 18 + 137.03621 1468506 39 + 138.03954 75308 2 + 139.01562 263578 7 + 153.03128 301232 8 + 155.04689 3125282 83 + 156.05026 150616 4 + 167.04691 414194 11 + 183.07828 75308 2 + 211.10957 941350 25 + 212.11258 75308 2 +// diff --git a/NILU/MSBNK-NILU-NL0055.txt b/NILU/MSBNK-NILU-NL0055.txt new file mode 100644 index 0000000000..0772b5b479 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0055.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-NILU-NL0055 +RECORD_TITLE: Triethylphosphate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Triethylphosphate +CH$NAME: Tris(ethyl) phosphate +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphorus flame retardant +CH$FORMULA: C6H15O4P +CH$EXACT_MASS: 182.070796 +CH$SMILES: CCOP(=O)(OCC)OCC +CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1279 +MS$FOCUSED_ION: BASE_PEAK 98.98418 +PK$SPLASH: splash10-000t-9400000000-7e1d4b17282ea2bb5719 +PK$NUM_PEAK: 69 +PK$PEAK: m/z int. rel.int. + 31.75383 19847 1 + 39.02285 19847 1 + 42.00995 19847 1 + 43.01777 198470 10 + 44.02561 39694 2 + 45.03346 754186 38 + 46.03677 19847 1 + 46.9683 218317 11 + 47.97612 19847 1 + 57.03345 19847 1 + 62.96303 178623 9 + 63.9709 19847 1 + 64.97868 555716 28 + 65.98653 39694 2 + 78.99429 19847 1 + 80.97049 39694 2 + 80.97361 5180067 261 + 80.97675 39694 2 + 81.97826 19847 1 + 81.98144 3691542 186 + 82.97783 39694 2 + 82.98595 19847 1 + 82.98927 2322099 117 + 83.98569 19847 1 + 84.9935 19847 1 + 88.97872 19847 1 + 90.99435 2163323 109 + 91.9977 39694 2 + 92.97363 79388 4 + 93.00994 19847 1 + 94.01786 39694 2 + 94.98923 39694 2 + 96.96851 39694 2 + 97.97643 19847 1 + 98.97868 39694 2 + 98.97996 119082 6 + 98.98418 19827153 999 + 98.98742 138929 7 + 98.98843 138929 7 + 99.98835 39694 2 + 100.9884 178623 9 + 106.98927 19847 1 + 109.00492 3572460 180 + 109.0098 19847 1 + 110.00829 79388 4 + 110.01273 119082 6 + 110.98416 615257 31 + 111.00922 19847 1 + 111.02055 1131279 57 + 112.02403 19847 1 + 112.99978 138929 7 + 124.99982 1548066 78 + 126.0032 39694 2 + 126.00761 59541 3 + 127.00407 19847 1 + 127.01547 5934253 299 + 127.02166 39694 2 + 128.01881 119082 6 + 129.01968 59541 3 + 137.03616 19847 1 + 138.04402 138929 7 + 139.01546 793880 40 + 140.01865 19847 1 + 153.03114 138929 7 + 155.04675 3393837 171 + 156.0501 158776 8 + 157.05087 39694 2 + 167.04672 19847 1 + 181.06235 19847 1 +// diff --git a/NILU/MSBNK-NILU-NL0056.txt b/NILU/MSBNK-NILU-NL0056.txt new file mode 100644 index 0000000000..a3d2f0f90e --- /dev/null +++ b/NILU/MSBNK-NILU-NL0056.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-NILU-NL0056 +RECORD_TITLE: Tris(2,4-di-tert-butylphenyl) phosphate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Tris(2,4-di-tert-butylphenyl) phosphate +CH$NAME: Tris(2,4-ditert-butylphenyl)phosphate +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphorus flame retardant +CH$FORMULA: C42H63O4P +CH$EXACT_MASS: 662.446396 +CH$SMILES: CC(C)(C)C1=CC(=C(C=C1)OP(=O)(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC3=C(C=C(C=C3)C(C)(C)C)C(C)(C)C)C(C)(C)C +CH$IUPAC: InChI=1S/C42H63O4P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)44-47(43,45-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)46-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2844 +MS$FOCUSED_ION: BASE_PEAK 647.42188 +PK$SPLASH: splash10-0002-0002119000-9e1a286c1c0877477404 +PK$NUM_PEAK: 52 +PK$PEAK: m/z int. rel.int. + 57.06989 470295 63 + 58.07325 22395 3 + 71.93526 89580 12 + 71.93665 246345 33 + 72.04644 29860 4 + 72.04813 89580 12 + 73.60596 44790 6 + 93.06981 22395 3 + 95.04906 22395 3 + 106.07314 22395 3 + 115.05423 253810 34 + 146.10451 14930 2 + 147.11688 425505 57 + 160.12019 22395 3 + 175.01552 89580 12 + 175.11169 194090 26 + 183.08044 22395 3 + 187.01559 89580 12 + 189.12744 44790 6 + 197.03632 179160 24 + 213.0678 22395 3 + 225.03122 7465 1 + 237.10394 149300 20 + 263.04684 156765 21 + 277.06232 14930 2 + 313.09863 7465 1 + 316.1991 3202485 429 + 317.20245 335925 45 + 323.23651 14930 2 + 331.10962 74650 10 + 367.10938 604665 81 + 407.14063 164230 22 + 423.17194 515085 69 + 425.17856 22395 3 + 443.23456 97045 13 + 459.26593 126905 17 + 463.20325 89580 12 + 479.23438 522550 70 + 480.23785 164230 22 + 535.29688 925660 124 + 536.30017 306065 41 + 537.30365 67185 9 + 575.32813 276205 37 + 576.33179 119440 16 + 591.3595 970450 130 + 605.37457 67185 9 + 645.40686 22395 3 + 647.42188 7457535 999 + 648.42535 3314460 444 + 649.42865 791290 106 + 650.43158 134370 18 + 662.44544 1858785 249 +// diff --git a/NILU/MSBNK-NILU-NL0057.txt b/NILU/MSBNK-NILU-NL0057.txt new file mode 100644 index 0000000000..2bbc55e552 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0057.txt @@ -0,0 +1,267 @@ +ACCESSION: MSBNK-NILU-NL0057 +RECORD_TITLE: V6; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: V6 +CH$NAME: [2-[bis(2-chloroethoxy)phosphoryloxymethyl]-3-chloro-2-(chloromethyl)propyl] bis(2-chloroethyl) phosphate +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphorus flame retardant +CH$FORMULA: C13H24Cl6O8P2 +CH$EXACT_MASS: 579.907757 +CH$SMILES: C(CCl)OP(=O)(OCCCl)OCC(COP(=O)(OCCCl)OCCCl)(CCl)CCl +CH$IUPAC: InChI=1S/C13H24Cl6O8P2/c14-1-5-22-28(20,23-6-2-15)26-11-13(9-18,10-19)12-27-29(21,24-7-3-16)25-8-4-17/h1-12H2 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 3256 +MS$FOCUSED_ION: BASE_PEAK 98.98421 +PK$SPLASH: splash10-00di-2798230000-2752df2a07be889b7716 +PK$NUM_PEAK: 243 +PK$PEAK: m/z int. rel.int. + 71.0492 104790 6 + 74.99965 541415 31 + 76.9967 192115 11 + 77.73819 69860 4 + 78.99445 139720 8 + 79.05426 261975 15 + 80.74267 139720 8 + 80.97367 1519455 87 + 81.06992 69860 4 + 81.2419 139720 8 + 82.9893 192115 11 + 83.04917 2235520 128 + 84.05257 122255 7 + 86.99967 1274945 73 + 88.9967 366765 21 + 89.01527 593810 34 + 90.91784 52395 3 + 92.91578 69860 4 + 92.93352 855785 49 + 95.04927 157185 9 + 98.98421 17447535 999 + 98.99959 192115 11 + 100.00748 122255 7 + 101.01533 4942595 283 + 102.01864 244510 14 + 102.99452 87325 5 + 103.01237 1624245 93 + 103.92566 52395 3 + 104.93353 279440 16 + 105.01015 174650 10 + 106.98924 261975 15 + 109.00504 227045 13 + 110.9842 523950 30 + 112.99985 681135 39 + 113.01529 122255 7 + 116.95035 9483495 543 + 118.94741 3108770 178 + 119.0259 943110 54 + 121.02294 314370 18 + 122.97637 646205 37 + 124.97337 419160 24 + 124.99991 5955565 341 + 126.97082 104790 6 + 133.00496 279440 16 + 134.91652 628740 36 + 135.98416 1833825 105 + 136.91354 384230 22 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284.92459 1152690 66 + 284.96121 1606780 92 + 286.92181 733530 42 + 286.95837 1501990 86 + 287.00018 7247975 415 + 287.96191 104790 6 + 288.00351 698600 40 + 288.95554 489020 28 + 288.99735 4558365 261 + 289.01489 122255 7 + 290.00067 454090 26 + 296.92465 454090 26 + 296.96115 3300885 189 + 297.95056 174650 10 + 298.92169 279440 16 + 298.95825 3091305 177 + 299.96164 227045 13 + 300.95529 995505 57 + 302.93533 1414665 81 + 302.95245 69860 4 + 304.93234 960575 55 + 308.96121 8138690 466 + 309.9646 698600 40 + 310.95825 7667135 439 + 311.96127 646205 37 + 312.95526 2514960 144 + 312.97424 104790 6 + 314.93518 4383715 251 + 316.93213 2811865 161 + 318.92911 436625 25 + 322.97681 15963010 914 + 323.96646 174650 10 + 323.98019 1519455 87 + 324.97385 15439060 884 + 325.97714 1484525 85 + 326.97092 5064850 290 + 327.97427 331835 19 + 328.9678 489020 28 + 330.94766 122255 7 + 340.95102 384230 22 + 342.94797 227045 13 + 344.93753 209580 12 + 346.91705 716065 41 + 346.93494 296905 17 + 348.91403 750995 43 + 348.93103 104790 6 + 358.91745 261975 15 + 358.95349 3213560 184 + 359.9566 331835 19 + 360.91446 314370 18 + 360.95056 4051880 232 + 361.95404 314370 18 + 362.91135 104790 6 + 362.94757 1903685 109 + 363.95099 192115 11 + 364.92752 1240015 71 + 364.94452 366765 21 + 366.92453 1257480 72 + 368.92148 419160 24 + 376.92752 3318350 190 + 378.92453 3213560 184 + 379.92716 192115 11 + 380.92139 1030435 59 + 402.94278 192115 11 + 404.94067 227045 13 + 406.93692 69860 4 + 426.91968 1449595 83 + 427.92346 122255 7 + 428.91678 1798895 103 + 430.91376 785925 45 + 432.91129 209580 12 + 438.91983 4890200 280 + 439.92346 471555 27 + 440.91681 6077820 348 + 441.92044 576345 33 + 442.91394 2986515 171 + 443.91696 227045 13 + 444.91046 523950 30 + 447.34711 209580 12 + 456.93024 768460 44 + 458.92761 733530 42 + 460.92471 471555 27 + 462.922 69860 4 + 468.92941 174650 10 + 470.92694 157185 9 + 484.94321 174650 10 + 500.91226 6549375 375 + 501.91556 820855 47 + 502.90918 10339280 592 + 503.91269 1257480 72 + 504.90625 6584305 377 + 505.91034 820855 47 + 506.90338 2148195 123 + 507.90741 261975 15 + 508.89984 314370 18 + 516.92493 296905 17 + 518.92279 244510 14 + 530.9234 523950 30 + 532.92004 820855 47 + 533.92371 104790 6 + 534.9173 541415 31 + 536.9148 157185 9 + 544.9389 1187620 68 + 546.93604 1816360 104 + 548.93292 1222550 70 + 550.92987 314370 18 +// diff --git a/NILU/MSBNK-NILU-NL0058.txt b/NILU/MSBNK-NILU-NL0058.txt new file mode 100644 index 0000000000..51e462657d --- /dev/null +++ b/NILU/MSBNK-NILU-NL0058.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-NILU-NL0058 +RECORD_TITLE: bis(2-Butoxyethyl)phthalate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: bis(2-Butoxyethyl)phthalate +CH$NAME: bis(2-butoxyethyl) benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: Non-Natural Product; Phthalate +CH$FORMULA: C20H30O6 +CH$EXACT_MASS: 366.20424 +CH$SMILES: CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC +CH$IUPAC: InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2332.894 +MS$FOCUSED_ION: BASE_PEAK 149.0235 +PK$SPLASH: splash10-0002-0900000000-d1efc165559151e0e1e0 +PK$NUM_PEAK: 63 +PK$PEAK: m/z int. rel.int. + 53.03862 155343 3.737 + 55.01783 58443 1.406 + 55.05434 728832 17.531 + 56.0621 266698 6.415 + 70.07319 127434 3.065 + 73.02851 278543 6.7 + 77.03862 574268 13.814 + 79.05427 355931 8.562 + 81.06991 309878 7.454 + 83.04927 81919 1.97 + 83.08549 175869 4.23 + 84.09346 71884 1.729 + 85.10131 331728 7.979 + 86.10462 99976 2.405 + 89.0386 132676 3.191 + 92.02579 80855 1.945 + 92.06207 270615 6.509 + 93.03355 852516 20.507 + 98.07262 254909 6.132 + 101.05975 89151 2.144 + 103.01793 48819 1.174 + 105.07003 317590 7.639 + 109.10146 75168 1.808 + 111.04407 143745 3.458 + 111.11695 113372 2.727 + 118.04131 76443 1.839 + 119.08546 245650 5.909 + 123.04402 718042 17.272 + 123.1169 43738 1.052 + 124.04756 51435 1.237 + 128.0623 209882 5.049 + 129.09076 81695 1.965 + 131.04935 71846 1.728 + 131.0854 132684 3.192 + 133.02834 281378 6.768 + 133.1012 58648 1.411 + 134.03653 58255 1.401 + 136.05199 239828 5.769 + 141.07008 132277 3.182 + 146.03601 170854 4.11 + 147.04355 175126 4.213 + 147.11652 59909 1.441 + 148.54704 192595 4.633 + 148.92145 137601 3.31 + 148.95119 196877 4.736 + 149.02345 41531196 999 + 149.05516 720546 17.332 + 149.12305 308563 7.422 + 149.50183 90193 2.17 + 150.02675 15174425 365.009 + 151.02734 1384863 33.312 + 152.03059 141394 3.401 + 155.0861 153329 3.688 + 159.07999 166247 3.999 + 159.11659 236843 5.697 + 165.0179 81203 1.953 + 165.06995 271860 6.539 + 177.05045 149486 3.596 + 189.06964 115463 2.777 + 191.00081 60575 1.457 + 234.1201 297546 7.157 + 251.12766 993166 23.89 + 252.1311 327877 7.887 +// + diff --git a/NILU/MSBNK-NILU-NL0059.txt b/NILU/MSBNK-NILU-NL0059.txt new file mode 100644 index 0000000000..5d7bf999c8 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0059.txt @@ -0,0 +1,39 @@ +ACCESSION: MSBNK-NILU-NL0059 +RECORD_TITLE: Tripropyl phosphate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Tripropyl phosphate +CH$NAME: phosphoric acid tripropyl ester +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphate +CH$FORMULA: C9H21O4P +CH$EXACT_MASS: 224.117745 +CH$SMILES: CCCOP(=O)(OCCC)OCCC +CH$IUPAC: InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1367 +MS$FOCUSED_ION: BASE_PEAK 141.03111 +PK$SPLASH: splash10-022c-0900000000-51fc1562937e1f002e47 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 100.98857 758908 46 + 105.01012 1699294 103 + 110.98423 7704566 467 + 111.99204 1418828 86 + 112.99985 5576324 338 + 123.02058 13016922 789 + 124.02403 445446 27 + 124.99986 12901436 782 + 139.01546 4091504 248 + 140.02335 1814780 110 + 141.03111 16481502 999 + 142.03456 577430 35 + 153.0311 6780678 411 + 167.04674 395952 24 + 183.07805 4767922 289 +// diff --git a/NILU/MSBNK-NILU-NL0060.txt b/NILU/MSBNK-NILU-NL0060.txt new file mode 100644 index 0000000000..8f0df0ab5a --- /dev/null +++ b/NILU/MSBNK-NILU-NL0060.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-NILU-NL0060 +RECORD_TITLE: 2-Etylhexyldiphenylphosphate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: 2-Etylhexyldiphenylphosphate +CH$NAME: 2-ethylhexyl diphenyl phosphate +CH$COMPOUND_CLASS: Non-Natural Product; Phosphoric acid ester +CH$FORMULA: C20H27O4P +CH$EXACT_MASS: 362.164696 +CH$SMILES: CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 +CH$IUPAC: InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2413 +MS$FOCUSED_ION: BASE_PEAK 251.04680 +PK$SPLASH: splash10-0udi-0390000000-d676cf11c18d81487ff6 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 115.05431 230916 28 + 138.9944 82470 10 + 139.05428 263904 32 + 151.05425 98964 12 + 152.062 486573 59 + 153.06979 280398 34 + 165.06981 156693 19 + 168.05693 453585 55 + 169.0647 783465 95 + 170.06818 98964 12 + 170.07254 1253544 152 + 171.07602 164940 20 + 174.00766 478326 58 + 175.01549 189681 23 + 215.0256 247410 30 + 232.02853 371115 45 + 233.03639 156693 19 + 249.03113 1880316 228 + 250.03946 1146333 139 + 251.0468 8238753 999 + 252.0502 1063863 129 + 253.0519 90717 11 +// diff --git a/NILU/MSBNK-NILU-NL0061.txt b/NILU/MSBNK-NILU-NL0061.txt new file mode 100644 index 0000000000..5ef4146202 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0061.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-NILU-NL0061 +RECORD_TITLE: 2-Isopropylphenyl diphenyl phosphate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: 2-Isopropylphenyl diphenyl phosphate +CH$NAME: Phosphoric acid, 2-(1-methylethyl)phenyl diphenyl ester +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphate +CH$FORMULA: C21H21O4P +CH$EXACT_MASS: 368.117746 +CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 +CH$IUPAC: InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2516 +MS$FOCUSED_ION: BASE_PEAK 251.04680 +PK$SPLASH: splash10-0gb9-0931000000-7c8144b238ccfef3e7f9 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. + 102.04652 419736 24 + 103.05434 1871323 107 + 105.07004 262335 15 + 115.05431 4004981 229 + 116.05774 384758 22 + 117.06992 13781332 788 + 118.07332 1329164 76 + 118.07773 14043667 803 + 119.04926 297313 17 + 119.0812 1399120 80 + 121.06485 314802 18 + 137.01517 594626 34 + 138.9944 454714 26 + 139.05428 594626 34 + 140.00223 349780 20 + 141.06986 752027 43 + 149.01517 804494 46 + 150.04642 402247 23 + 151.05425 577137 33 + 152.062 3043086 174 + 153.06566 367269 21 + 153.06979 1154274 66 + 165.01003 1888812 108 + 165.06981 734538 42 + 168.05693 1084318 62 + 169.0647 1066829 61 + 170.07254 1189252 68 + 174.00766 979384 56 + 175.01549 909428 52 + 176.06206 594626 34 + 178.07762 3672690 210 + 179.02564 629604 36 + 179.08099 542159 31 + 179.08539 542159 31 + 181.06477 454714 26 + 183.02058 1066829 61 + 197.03621 262335 15 + 232.02853 349780 20 + 233.03639 594626 34 + 239.08563 279824 16 + 249.03113 1696433 97 + 250.03946 1189252 68 + 251.0468 17471511 999 + 259.052 314802 18 + 263.04694 279824 16 + 276.05484 244846 14 + 277.0625 979384 56 + 291.07822 524670 30 + 353.09357 1888812 108 + 368.11722 5491546 314 +// diff --git a/NILU/MSBNK-NILU-NL0062.txt b/NILU/MSBNK-NILU-NL0062.txt new file mode 100644 index 0000000000..8415359776 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0062.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-NILU-NL0062 +RECORD_TITLE: TBEP; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: TBEP +CH$NAME: Tris(2-butoxyethyl) phosphate +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphate +CH$FORMULA: C18H39O7P +CH$EXACT_MASS: 398.24334 +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 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2396 +MS$FOCUSED_ION: BASE_PEAK 124.9998 +PK$SPLASH: splash10-00ds-4900000000-fcd10cd361114fd5d53e +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 55.0543 1925982 67 + 81.9814 747396 26 + 85.0648 21070818 733 + 86.0682 1121094 39 + 98.9843 11958336 416 + 100.0884 574920 20 + 101.0962 3794472 132 + 111.992 546174 19 + 112.9999 3765726 131 + 122.9842 747396 26 + 124.9998 28717254 999 + 127.0154 7646436 266 + 139.0154 3248298 113 + 140.9948 862380 30 + 141.0311 517428 18 + 143.0105 2759616 96 + 151.0155 804888 28 + 153.0311 9198720 320 + 154.039 2127204 74 + 155.0104 3909456 136 + 155.0467 2098458 73 + 171.0417 2040966 71 + 181.0623 546174 19 + 199.073 7646436 266 + 225.0886 1149840 40 + 227.1043 4053186 141 + 253.12 718650 25 + 255.0992 689904 24 + 299.1618 1724760 60 +// diff --git a/NILU/MSBNK-NILU-NL0063.txt b/NILU/MSBNK-NILU-NL0063.txt new file mode 100644 index 0000000000..9d982764a6 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0063.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-NILU-NL0063 +RECORD_TITLE: Disflamoll TOF; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Disflamoll TOF +CH$NAME: Tris(2-ethylhexyl)phosphate +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphate +CH$FORMULA: C24H51O4P +CH$EXACT_MASS: 434.352497 +CH$SMILES: CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2450 +MS$FOCUSED_ION: BASE_PEAK 98.9843 +PK$SPLASH: splash10-0002-9100000000-cb9538792180e1b3de11 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 55.0543 796340 20 + 69.0699 875974 22 + 70.0778 318536 8 + 71.0855 5614197 141 + 72.0889 318536 8 + 80.9736 159268 4 + 81.9814 836157 21 + 82.0778 119451 3 + 83.0856 597255 15 + 84.0934 159268 4 + 98.9843 39777183 999 + 111.117 159268 4 + 111.992 2070484 52 + 112.9999 2508471 63 + 113.1326 915791 23 + 114.136 79634 2 + 124.9998 119451 3 + 153.0311 238902 6 + 181.0623 119451 3 +// diff --git a/NILU/MSBNK-NILU-NL0064.txt b/NILU/MSBNK-NILU-NL0064.txt new file mode 100644 index 0000000000..074abd69b7 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0064.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-NILU-NL0064 +RECORD_TITLE: ooo-TMPP; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: ooo-TMPP +CH$NAME: o-Cresyl phosphate +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphate +CH$FORMULA: C21H21O4P +CH$EXACT_MASS: 368.117746 +CH$SMILES: CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C +CH$IUPAC: InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2566 +MS$FOCUSED_ION: BASE_PEAK 165.0698 +PK$SPLASH: splash10-016r-1900000000-be9c16e6ee06ce611c9d +PK$NUM_PEAK: 82 +PK$PEAK: m/z int. rel.int. + 65.0386 450524 59 + 77.0386 671968 88 + 78.0465 167992 22 + 79.0543 427616 56 + 80.0576 30544 4 + 80.0621 68724 9 + 89.0386 969772 127 + 90.042 76360 10 + 90.0465 633788 83 + 91.05 53452 7 + 91.0543 1786824 234 + 92.0577 137448 18 + 104.0621 221444 29 + 105.07 45816 6 + 107.0492 1305756 171 + 108.0527 106904 14 + 108.057 419980 55 + 109.0604 30544 4 + 109.065 30544 4 + 121.0285 30544 4 + 121.0648 76360 10 + 128.062 76360 10 + 136.0073 183264 24 + 137.0152 30544 4 + 139.0543 45816 6 + 141.0699 91632 12 + 152.0022 99268 13 + 152.062 244352 32 + 153.01 145084 19 + 153.0654 30544 4 + 153.0698 160356 21 + 154.0178 38180 5 + 154.0777 99268 13 + 155.0854 30544 4 + 163.0542 45816 6 + 164.062 114540 15 + 165.0698 7628364 999 + 166.0732 1084312 142 + 166.0777 358892 47 + 167.0766 68724 9 + 167.0811 53452 7 + 167.0855 83996 11 + 169.0049 229080 30 + 169.1012 83996 11 + 170.0127 267260 35 + 171.0205 68724 9 + 176.062 99268 13 + 177.0698 106904 14 + 178.0776 2428248 318 + 179.081 381800 50 + 179.0854 3138396 411 + 180.0888 450524 59 + 180.0933 1382116 181 + 181.0648 236716 31 + 181.0967 198536 26 + 181.101 2580968 338 + 182.0726 167992 22 + 182.1045 381800 50 + 183.0206 61088 8 + 183.0804 68724 9 + 184.9999 122176 16 + 187.0155 137448 18 + 189.0311 1122492 147 + 190.0344 83996 11 + 195.0804 328348 43 + 196.0837 45816 6 + 197.0961 374164 49 + 207.0918 61088 8 + 239.0856 45816 6 + 243.0571 53452 7 + 253.1013 45816 6 + 255.1171 45816 6 + 259.052 106904 14 + 261.0679 305440 40 + 262.0711 45816 6 + 263.0469 45816 6 + 275.047 91632 12 + 277.0625 1275212 167 + 278.0658 198536 26 + 367.1093 61088 8 + 368.1173 618516 81 + 369.1207 145084 19 +// diff --git a/NILU/MSBNK-NILU-NL0065.txt b/NILU/MSBNK-NILU-NL0065.txt new file mode 100644 index 0000000000..c95ab8b342 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0065.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-NILU-NL0065 +RECORD_TITLE: mmm-TMPP; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: mmm-TMPP +CH$NAME: Tri-m-tolylphosphate +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphate +CH$FORMULA: C21H21O4P +CH$EXACT_MASS: 368.117746 +CH$SMILES: CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C +CH$IUPAC: InChI=1S/C21H21O4P/c1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21/h4-15H,1-3H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2635 +MS$FOCUSED_ION: BASE_PEAK 165.0698 +PK$SPLASH: splash10-014i-2922000000-a355c208f702caddc0e4 +PK$NUM_PEAK: 83 +PK$PEAK: m/z int. rel.int. + 65.0386 127845 135 + 77.0386 159096 168 + 78.042 11364 12 + 79.0543 102276 108 + 80.0621 18940 20 + 89.0386 122163 129 + 90.0465 125951 133 + 91.0543 334291 353 + 92.0577 26516 28 + 105.0448 12311 13 + 107.0492 124057 131 + 108.0527 10417 11 + 108.057 121216 128 + 109.0604 9470 10 + 109.065 10417 11 + 128.062 28410 30 + 129.07 23675 25 + 138.9944 9470 10 + 141.0699 27463 29 + 152.062 63449 67 + 153.01 84283 89 + 153.0698 65343 69 + 154.0178 26516 28 + 154.0733 9470 10 + 154.0777 37880 40 + 155.0854 42615 45 + 163.0542 9470 10 + 164.062 26516 28 + 165.0698 946053 999 + 166.0732 135421 143 + 166.0777 53032 56 + 167.0855 22728 24 + 168.0569 17046 18 + 169.0049 14205 15 + 169.1012 13258 14 + 176.062 13258 14 + 177.0698 14205 15 + 178.0776 262319 277 + 179.081 36933 39 + 179.0854 234856 248 + 180.0888 34092 36 + 180.0933 104170 110 + 181.0648 90912 96 + 181.101 40721 43 + 182.0681 11364 12 + 182.0726 110799 117 + 182.1089 14205 15 + 183.076 16099 17 + 183.0804 150573 159 + 184.0838 20834 22 + 187.0155 8523 9 + 189.0311 19887 21 + 195.0804 142050 150 + 196.0837 17046 18 + 196.0883 142050 150 + 197.0915 16099 17 + 197.0961 125951 133 + 198.0995 15152 16 + 198.1039 121216 128 + 199.1072 18940 20 + 239.0856 29357 31 + 240.0939 22728 24 + 241.0413 15152 16 + 242.0493 36933 39 + 243.0571 283153 299 + 244.0604 43562 46 + 245.0365 9470 10 + 253.1013 17046 18 + 254.1094 20834 22 + 255.1171 48297 51 + 259.052 35039 37 + 260.06 89965 95 + 261.0679 162884 172 + 262.0711 25569 27 + 269.1327 15152 16 + 270.1409 10417 11 + 276.0552 16099 17 + 277.0625 61555 65 + 353.0935 15152 16 + 367.1093 336185 355 + 368.1173 393952 416 + 369.1207 90912 96 + 370.1235 11364 12 +// diff --git a/NILU/MSBNK-NILU-NL0066.txt b/NILU/MSBNK-NILU-NL0066.txt new file mode 100644 index 0000000000..1339500067 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0066.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-NILU-NL0066 +RECORD_TITLE: ppp-TMPP; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: ppp-TMPP +CH$NAME: Tri-p-tolyl phosphate +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphate +CH$FORMULA: C21H21O4P +CH$EXACT_MASS: 368.117746 +CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C +CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2729 +MS$FOCUSED_ION: BASE_PEAK 165.0698 +PK$SPLASH: splash10-014i-3912000000-c5318a44a5c46cddf306 +PK$NUM_PEAK: 60 +PK$PEAK: m/z int. rel.int. + 65.0386 93653 119 + 77.0386 344706 438 + 79.0543 290403 369 + 80.0576 21249 27 + 80.0621 35415 45 + 89.0386 89718 114 + 90.0465 168418 214 + 91.05 13379 17 + 91.0543 296699 377 + 106.0414 21249 27 + 107.0492 461182 586 + 108.0527 37776 48 + 108.057 338410 430 + 137.0152 14953 19 + 141.0699 31480 40 + 152.062 45646 58 + 153.01 101523 129 + 153.0698 59812 76 + 154.0178 59025 75 + 154.0777 43285 55 + 164.062 15740 20 + 165.0698 786213 999 + 166.0732 109393 139 + 168.0569 16527 21 + 169.1012 25184 32 + 170.0127 16527 21 + 178.0776 88931 113 + 179.081 12592 16 + 179.0854 174714 222 + 180.0888 25971 33 + 180.0933 63747 81 + 181.0648 89718 114 + 181.101 118050 150 + 182.0726 129855 165 + 182.1045 15740 20 + 182.1089 76339 97 + 183.0804 189667 241 + 183.1124 11805 15 + 184.0838 25184 32 + 195.0804 135364 172 + 196.0883 132216 168 + 197.0915 14953 19 + 197.0961 170779 217 + 198.0995 20462 26 + 198.1039 233739 297 + 242.0493 43285 55 + 243.0571 288042 366 + 245.0365 13379 17 + 254.1094 12592 16 + 255.1171 44072 56 + 259.052 40924 52 + 260.06 147169 187 + 262.0711 29119 37 + 269.1327 14953 19 + 270.1409 22036 28 + 276.0552 15740 20 + 277.0625 70043 89 + 367.1093 418684 532 + 368.1173 454099 577 + 369.1207 99949 127 +// diff --git a/NILU/MSBNK-NILU-NL0067.txt b/NILU/MSBNK-NILU-NL0067.txt new file mode 100644 index 0000000000..9c6b94e749 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0067.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-NILU-NL0067 +RECORD_TITLE: 4IPPDPP; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: 4IPPDPP +CH$NAME: Tris(4-isopropylphenyl)phosphate +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphate +CH$FORMULA: C21H21O4P +CH$EXACT_MASS: 368.117746 +CH$SMILES: CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C +CH$IUPAC: InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2651 +MS$FOCUSED_ION: BASE_PEAK 353.0935 +PK$SPLASH: splash10-0udi-2916000000-598fb6a2e1101f0379f8 +PK$NUM_PEAK: 68 +PK$PEAK: m/z int. rel.int. + 51.023 426404 11 + 65.0386 2325840 60 + 77.0386 14962904 386 + 79.0543 852808 22 + 90.0465 814044 21 + 91.0543 7248868 187 + 94.0414 1550560 40 + 95.0492 1046628 27 + 103.0543 5271904 136 + 104.0621 658988 17 + 105.0448 1201684 31 + 107.0492 736516 19 + 107.0857 620224 16 + 116.0621 387640 10 + 118.0737 465168 12 + 118.0777 9652236 249 + 120.0571 1744380 45 + 121.0648 2248312 58 + 135.0805 1046628 27 + 138.9944 3062356 79 + 139.0543 542696 14 + 141.0699 3256176 84 + 142.0733 387640 10 + 142.0777 736516 19 + 149.0152 2868536 74 + 151.0543 1046628 27 + 152.062 7907856 204 + 153.01 426404 11 + 153.0698 2752244 71 + 165.0698 1434268 37 + 166.0179 697752 18 + 166.0777 348876 9 + 167.0257 3101120 80 + 168.0569 4651680 120 + 169.0603 620224 16 + 169.0647 1938200 50 + 170.0725 852808 22 + 175.0155 697752 18 + 176.5466 2248312 58 + 177.0483 503932 13 + 178.0776 15234252 393 + 179.0604 387640 10 + 179.0854 2519660 65 + 181.0648 1628088 42 + 183.0206 2674716 69 + 187.0307 1085392 28 + 194.0726 891572 23 + 194.109 736516 19 + 195.0804 969100 25 + 196.0883 658988 17 + 197.0961 2364604 61 + 198.0995 387640 10 + 200.0232 852808 22 + 201.0311 581460 15 + 240.0939 542696 14 + 241.0413 2248312 58 + 249.0311 1279212 33 + 251.0467 5775836 149 + 252.0936 736516 19 + 253.1013 620224 16 + 259.052 1395504 36 + 277.0625 736516 19 + 353.0935 38725236 999 + 354.0971 8217968 212 + 355.0999 1046628 27 + 367.1093 1085392 28 + 368.1173 11125268 287 + 369.1207 2480896 64 +// diff --git a/NILU/MSBNK-NILU-NL0068.txt b/NILU/MSBNK-NILU-NL0068.txt new file mode 100644 index 0000000000..f95ffab617 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0068.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-NILU-NL0068 +RECORD_TITLE: Bis(4-isopropylphenyl) phenyl phosphate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Bis(4-isopropylphenyl) phenyl phosphate +CH$NAME: Phosphoric acid, bis(4-(1-methylethyl)phenyl) phenyl ester +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphate +CH$FORMULA: C24H27O4P +CH$EXACT_MASS: 410.164696 +CH$SMILES: CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=C(C=C3)C(C)C +CH$IUPAC: InChI=1S/C24H27O4P/c1-18(2)20-10-14-23(15-11-20)27-29(25,26-22-8-6-5-7-9-22)28-24-16-12-21(13-17-24)19(3)4/h5-19H,1-4H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2913 +MS$FOCUSED_ION: BASE_PEAK 395.1406 +PK$SPLASH: splash10-002b-1924100000-0419776d72606d8640ed +PK$NUM_PEAK: 80 +PK$PEAK: m/z int. rel.int. + 65.0386 136612 28 + 77.0386 873341 179 + 79.0543 239071 49 + 90.0465 87822 18 + 91.0543 1273419 261 + 93.07 156128 32 + 94.0414 73185 15 + 102.0465 92701 19 + 103.0543 722092 148 + 105.0448 68306 14 + 105.07 297619 61 + 107.0492 263466 54 + 107.0857 180523 37 + 115.0543 639149 131 + 116.0578 53669 11 + 117.0699 541569 111 + 118.0737 53669 11 + 118.0777 722092 148 + 119.0493 195160 40 + 119.0812 78064 16 + 119.0857 78064 16 + 120.0571 107338 22 + 121.0648 717213 147 + 122.0683 63427 13 + 133.0649 102459 21 + 135.0805 278103 57 + 138.9944 97580 20 + 149.0152 541569 111 + 152.062 448868 92 + 153.0698 209797 43 + 155.0854 78064 16 + 165.01 214676 44 + 165.0698 287861 59 + 166.0179 68306 14 + 167.0257 692818 142 + 167.0855 92701 19 + 168.0291 63427 13 + 169.0647 131733 27 + 169.1012 102459 21 + 175.0155 92701 19 + 177.0698 92701 19 + 178.0776 1410031 289 + 179.0257 107338 22 + 179.081 204918 42 + 179.0854 302498 62 + 181.0648 141491 29 + 183.0206 287861 59 + 183.0804 53669 11 + 183.117 48790 10 + 189.0698 58548 12 + 190.0583 1244145 255 + 190.0777 53669 11 + 191.0855 131733 27 + 192.0933 68306 14 + 194.0726 73185 15 + 195.0804 102459 21 + 197.0961 102459 21 + 201.0311 151249 31 + 211.1119 58548 12 + 211.148 107338 22 + 215.0256 468384 96 + 221.1326 63427 13 + 239.0856 126854 26 + 249.0311 126854 26 + 251.0467 546448 112 + 252.0502 68306 14 + 253.1013 73185 15 + 259.052 78064 16 + 277.0625 819672 168 + 292.0863 82943 17 + 293.0938 126854 26 + 353.0935 200039 41 + 367.1093 234192 48 + 368.1129 53669 11 + 395.1406 4874121 999 + 396.1442 1209992 248 + 397.1469 170765 35 + 409.1565 165886 34 + 410.1643 1502732 308 + 411.1677 375683 77 +// diff --git a/NILU/MSBNK-NILU-NL0069.txt b/NILU/MSBNK-NILU-NL0069.txt new file mode 100644 index 0000000000..ad9b5f38ed --- /dev/null +++ b/NILU/MSBNK-NILU-NL0069.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-NILU-NL0069 +RECORD_TITLE: Tris(3,5-dimethylphenyl) phosphate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Tris(3,5-dimethylphenyl) phosphate +CH$NAME: Phosphoric acid, tris(3,5-dimethylphenyl) ester +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphate +CH$FORMULA: C24H27O4P +CH$EXACT_MASS: 410.164696 +CH$SMILES: CC1=CC(=CC(=C1)OP(=O)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C)C +CH$IUPAC: InChI=1S/C24H27O4P/c1-16-7-17(2)11-22(10-16)26-29(25,27-23-12-18(3)8-19(4)13-23)28-24-14-20(5)9-21(6)15-24/h7-15H,1-6H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2853 +MS$FOCUSED_ION: BASE_PEAK 193.1011 +PK$SPLASH: splash10-002f-1920100000-2e7cce9e521636cab0c3 +PK$NUM_PEAK: 80 +PK$PEAK: m/z int. rel.int. + 77.0386 2247570 226 + 78.042 149175 15 + 78.0465 1382355 139 + 79.0498 99450 10 + 79.0543 1760265 177 + 80.0576 119340 12 + 93.07 268515 27 + 102.0465 109395 11 + 103.0543 2078505 209 + 104.0577 188955 19 + 104.0621 805545 81 + 105.07 1213290 122 + 106.0734 119340 12 + 107.0492 1004445 101 + 119.0493 119340 12 + 120.0571 129285 13 + 121.0648 1302795 131 + 122.0683 109395 11 + 122.0727 1183455 119 + 152.062 228735 23 + 153.01 99450 10 + 165.0698 706095 71 + 166.0732 89505 9 + 166.0777 179010 18 + 167.0257 885105 89 + 167.0855 318240 32 + 168.0336 188955 19 + 168.0933 179010 18 + 176.062 89505 9 + 178.0776 3749265 377 + 179.081 556920 56 + 179.0854 1034280 104 + 180.0888 159120 16 + 181.101 159120 16 + 182.1089 109395 11 + 183.0206 278460 28 + 183.117 308295 31 + 189.0698 188955 19 + 190.0777 198900 20 + 191.0855 1233180 124 + 192.0889 159120 16 + 192.0933 2565810 258 + 193.1011 9935055 999 + 194.1046 1561365 157 + 194.109 338130 34 + 195.0804 596700 60 + 195.108 119340 12 + 195.1169 89505 9 + 196.0883 159120 16 + 198.1403 198900 20 + 201.0311 149175 15 + 205.1012 109395 11 + 206.1091 467415 47 + 207.1169 1253070 126 + 208.1201 159120 16 + 208.1248 1521585 153 + 209.0961 835380 84 + 209.1279 228735 23 + 209.1328 248625 25 + 210.1041 725985 73 + 211.1119 556920 56 + 223.1118 397800 40 + 224.1198 507195 51 + 225.1278 318240 32 + 255.0571 149175 15 + 271.0885 954720 96 + 272.0918 169065 17 + 273.0677 149175 15 + 281.1327 169065 17 + 282.1408 298350 30 + 288.0915 119340 12 + 297.1641 169065 17 + 304.0859 169065 17 + 305.0939 487305 49 + 395.1406 1034280 104 + 396.1442 258570 26 + 409.1565 636480 64 + 410.1643 5052060 508 + 411.1677 1282905 129 + 412.1709 208845 21 +// diff --git a/NILU/MSBNK-NILU-NL0070.txt b/NILU/MSBNK-NILU-NL0070.txt new file mode 100644 index 0000000000..e72c74dafe --- /dev/null +++ b/NILU/MSBNK-NILU-NL0070.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-NILU-NL0070 +RECORD_TITLE: Butyl diphenyl phosphate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Butyl diphenyl phosphate +CH$NAME: Phosphoric acid, butyl diphenyl ester +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphate +CH$FORMULA: C16H19O4P +CH$EXACT_MASS: 306.102097 +CH$SMILES: CCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 +CH$IUPAC: InChI=1S/C16H19O4P/c1-2-3-14-18-21(17,19-15-10-6-4-7-11-15)20-16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2120 +MS$FOCUSED_ION: BASE_PEAK 249.0311 +PK$SPLASH: splash10-0udm-4690000000-4512606b27cafdf79800 +PK$NUM_PEAK: 54 +PK$PEAK: m/z int. rel.int. + 51.023 746044 13 + 65.0386 3730220 65 + 66.0464 5164920 90 + 77.0386 15265208 266 + 78.042 1032984 18 + 93.0336 860820 15 + 94.0414 48665024 848 + 95.0448 3156340 55 + 95.0492 1721640 30 + 100.0074 975596 17 + 104.0621 975596 17 + 105.0449 1147760 20 + 107.0492 860820 15 + 115.0544 3959772 69 + 117.07 8263872 144 + 128.0621 918208 16 + 129.01 746044 13 + 132.0934 1319924 23 + 138.9944 3959772 69 + 140.0022 2926788 51 + 141.01 1147760 20 + 141.0699 8091708 141 + 142.0733 860820 15 + 142.0779 3902384 68 + 151.0543 1549476 27 + 152.0621 7345664 128 + 153.0655 746044 13 + 155.9971 1836416 32 + 157.0049 1549476 27 + 165.01 516492 9 + 165.0698 2352908 41 + 168.0569 8091708 141 + 169.0647 24102960 420 + 170.0681 3385892 59 + 170.0725 34604964 603 + 171.076 4476264 78 + 174.0075 1319924 23 + 175.0154 2926788 51 + 179.0854 516492 9 + 183.0205 688656 12 + 183.0806 516492 9 + 215.0256 4246712 74 + 216.029 573880 10 + 232.0285 11362824 198 + 233.0316 918208 16 + 233.0364 2295520 40 + 249.0311 57330612 999 + 250.0393 42065404 733 + 251.0467 50214500 875 + 263.0469 4591040 80 + 277.0625 2582460 45 + 305.0939 918208 16 + 306.1017 5738800 100 + 307.105 975596 17 +// diff --git a/NILU/MSBNK-NILU-NL0071.txt b/NILU/MSBNK-NILU-NL0071.txt new file mode 100644 index 0000000000..f55e087667 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0071.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-NILU-NL0071 +RECORD_TITLE: Dibutyl phenyl phosphate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Dibutyl phenyl phosphate +CH$NAME: Phosphoric acid, dibutyl phenyl ester +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphate +CH$FORMULA: C14H23O4P +CH$EXACT_MASS: 286.133396 +CH$SMILES: CCCCOP(=O)(OCCCC)OC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C14H23O4P/c1-3-5-12-16-19(15,17-13-6-4-2)18-14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1869 +MS$FOCUSED_ION: BASE_PEAK 175.0154 +PK$SPLASH: splash10-004i-1900000000-a83b71ad821f980c778b +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 55.0543 43670 5 + 66.0464 96074 11 + 77.0386 445434 51 + 78.042 26202 3 + 78.0465 26202 3 + 79.0543 26202 3 + 81.0336 17468 2 + 90.0465 26202 3 + 94.0414 1947682 223 + 95.0448 131010 15 + 95.0492 87340 10 + 98.9843 104808 12 + 103.0543 61138 7 + 104.0621 61138 7 + 105.0449 34936 4 + 107.0492 183414 21 + 109.0285 43670 5 + 117.07 401764 46 + 118.0734 43670 5 + 129.01 43670 5 + 131.0857 43670 5 + 132.0934 61138 7 + 137.0362 52404 6 + 138.9944 43670 5 + 140.0022 17468 2 + 141.01 26202 3 + 155.9971 69872 8 + 157.0049 244552 28 + 165.01 52404 6 + 169.0049 17468 2 + 172.9998 34936 4 + 174.0075 2235904 256 + 175.0154 8725266 999 + 175.0576 17468 2 + 176.0188 567710 65 + 183.0205 78606 9 + 187.0154 812262 93 + 188.0187 61138 7 + 188.0233 34936 4 + 201.0311 480370 55 + 202.0344 43670 5 + 230.0703 253286 29 + 231.0783 209616 24 + 243.0782 87340 10 + 286.133 69872 8 +// diff --git a/NILU/MSBNK-NILU-NL0072.txt b/NILU/MSBNK-NILU-NL0072.txt new file mode 100644 index 0000000000..da2ff037a0 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0072.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-NILU-NL0072 +RECORD_TITLE: Tris(4-tert-butylphenyl) phosphate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Tris(4-tert-butylphenyl) phosphate +CH$NAME: Phosphate, tris(tert-butylphenyl) +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphate +CH$FORMULA: C30H39O4P +CH$EXACT_MASS: 494.258596 +CH$SMILES: CC(C)(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C +CH$IUPAC: InChI=1S/C30H39O4P/c1-28(2,3)22-10-16-25(17-11-22)32-35(31,33-26-18-12-23(13-19-26)29(4,5)6)34-27-20-14-24(15-21-27)30(7,8)9/h10-21H,1-9H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 3377 +MS$FOCUSED_ION: BASE_PEAK 479.2347 +PK$SPLASH: splash10-004i-0411900000-cc39de364941d54018cd +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 107.0492 34735800 120 + 118.0778 8683950 30 + 133.0649 9262880 32 + 135.0805 61077115 211 + 149.0962 4920905 17 + 153.0101 16788970 58 + 153.0698 4920905 17 + 163.0308 10131275 35 + 165.0698 9841810 34 + 183.0507 7526090 26 + 183.0806 13025925 45 + 197.0363 15920575 55 + 218.0897 11289135 39 + 232.6071 32130615 111 + 249.0311 7526090 26 + 367.1095 47182795 163 + 368.1132 10420740 36 + 407.1409 14473250 50 + 423.1727 16499505 57 + 479.2347 289175535 999 + 480.2382 91181475 315 + 481.2412 16499505 57 + 495.262 13315390 46 +// diff --git a/NILU/MSBNK-NILU-NL0073.txt b/NILU/MSBNK-NILU-NL0073.txt new file mode 100644 index 0000000000..453f75ae4f --- /dev/null +++ b/NILU/MSBNK-NILU-NL0073.txt @@ -0,0 +1,568 @@ +ACCESSION: MSBNK-NILU-NL0073 +RECORD_TITLE: PCB-209; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: PCB-209 +CH$NAME: Decachlorobiphenyl +CH$COMPOUND_CLASS: Non-Natural Product; PCB +CH$FORMULA: C12Cl10 +CH$EXACT_MASS:493.68853 +CH$SMILES: C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16 +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive Orbitrap, Thermo Scientific +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2817 +MS$FOCUSED_ION: BASE_PEAK 207.0322 +PK$SPLASH: splash10-06vi-1952100000-a4626c7dbdcb8dee623d +PK$NUM_PEAK: 543 +PK$PEAK: m/z int. rel.int. + 51.02298 50010 21.339 + 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+AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: PCB-157 +CH$NAME: 2,3,3',4,4',5'-Hexachlorobiphenyl +CH$FORMULA: C12H4Cl6 +CH$EXACT_MASS: 357.84442 +CH$SMILES: C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C12H4Cl6/c13-7-2-1-6(10(16)12(7)18)5-3-8(14)11(17)9(15)4-5/h1-4H +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive Orbitrap, Thermo Scientific +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2339.387 +MS$FOCUSED_ION: BASE_PEAK 359.8417 +PK$SPLASH: splash10-05mx-1953000000-1e88d25e095bc70919dc +PK$NUM_PEAK: 471 +PK$PEAK: m/z int. rel.int. + 51.02305 58787 8.11 + 52.03084 17580 2.425 + 54.04644 37458 5.167 + 54.49082 73229 10.102 + 55.01793 19949 2.752 + 55.0543 227387 31.369 + 56.05767 9022 1.245 + 56.06205 577852 79.716 + 57.03356 80145 11.056 + 57.06987 522472 72.076 + 60.02059 42919 5.921 + 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3901032 538.157 + 358.84735 525829 72.539 + 359.84174 7241630 999 + 360.84402 933179 128.734 + 361.83746 5240998 723.008 + 362.84061 719591 99.269 + 363.83481 2189655 302.068 + 364.83868 164361 22.674 + 365.83173 533347 73.576 + 366.83484 58669 8.094 + 367.82858 54303 7.491 + 372.87573 34998 4.828 +// + diff --git a/NILU/MSBNK-NILU-NL0077.txt b/NILU/MSBNK-NILU-NL0077.txt new file mode 100644 index 0000000000..9e6c6f0998 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0077.txt @@ -0,0 +1,451 @@ +ACCESSION: MSBNK-NILU-NL0077 +RECORD_TITLE: PCB-156; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: PCB-156 +CH$NAME: 2,3,3',4,4',5-Hexachlorobiphenyl +CH$COMPOUND_CLASS: Non-Natural Product; PCB +CH$FORMULA: C12H4Cl6 +CH$EXACT_MASS: 357.84442 +CH$SMILES: C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive 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MSBNK-NILU-NL0078 +RECORD_TITLE: PCB-167; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: PCB-167 +CH$NAME: 2,3',4,4',5,5'-Hexachlorobiphenyl +CH$COMPOUND_CLASS: Non-Natural Product; PCB +CH$FORMULA: C12H4Cl6 +CH$EXACT_MASS: 357.84442 +CH$SMILES: C1=C(C=C(C(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl +CH$IUPAC: InChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive Orbitrap, Thermo Scientific +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2286.647 +MS$FOCUSED_ION: BASE_PEAK 359.8402 +PK$SPLASH: splash10-05mx-1953000000-d4b335e45e412f85995d +PK$NUM_PEAK: 375 +PK$PEAK: m/z int. rel.int. + 51.02294 24448 3.745 + 52.03085 21046 3.224 + 54.04649 21030 3.221 + 54.49083 81474 12.48 + 55.01784 68628 10.513 + 55.05432 118591 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+ 365.8316 436022 66.79 + 366.83493 68729 10.528 + 370.8782 8744 1.339 + 372.87405 18214 2.79 + 377.8718 20273 3.105 +// + diff --git a/NILU/MSBNK-NILU-NL0079.txt b/NILU/MSBNK-NILU-NL0079.txt new file mode 100644 index 0000000000..1fb09f0886 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0079.txt @@ -0,0 +1,406 @@ +ACCESSION: MSBNK-NILU-NL0079 +RECORD_TITLE: PCB-138; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: PCB-138 +CH$NAME: 2,2',3,4,4',5'-Hexachlorobiphenyl +CH$COMPOUND_CLASS: Non-Natural Product; PCB +CH$FORMULA: C12H4Cl6 +CH$EXACT_MASS: 357.84442 +CH$SMILES: C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C 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@@ -0,0 +1,443 @@ +ACCESSION: MSBNK-NILU-NL0083 +RECORD_TITLE: PCB-114; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: PCB-114 +CH$NAME: 2,3,4,4',5-Pentachlorobiphenyl +CH$COMPOUND_CLASS: Non-Natural Product; PCB +CH$FORMULA: C12H5Cl5 +CH$EXACT_MASS: 323.88339 +CH$SMILES: C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive Orbitrap, Thermo Scientific +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2157.022 +AC$CHROMATOGRAPHY: RETENTION_TIME 17.91648 +MS$FOCUSED_ION: BASE_PEAK 325.88 +PK$SPLASH: splash10-004i-1934000000-3af4eef5f26df37d44fe +PK$NUM_PEAK: 417 +PK$PEAK: m/z int. rel.int. + 54.0339 15807 2.231 + 54.0464 29889 4.218 + 55.01785 95310 13.449 + 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104829 14.792 + 339.91763 131869 18.608 + 343.91138 36394 5.135 + 355.07068 18058 2.548 +// + diff --git a/NILU/MSBNK-NILU-NL0084.txt b/NILU/MSBNK-NILU-NL0084.txt new file mode 100644 index 0000000000..731d8a6ef4 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0084.txt @@ -0,0 +1,355 @@ +ACCESSION: MSBNK-NILU-NL0084 +RECORD_TITLE: PCB-118; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: PCB-118 +CH$NAME: 2,3',4,4',5-Pentachlorobiphenyl +CH$COMPOUND_CLASS: Non-Natural Product; PCB +CH$FORMULA: C12H5Cl5 +CH$EXACT_MASS: 323.88339 +CH$SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive Orbitrap, Thermo Scientific +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 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file mode 100644 index 0000000000..cc80b28139 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0086.txt @@ -0,0 +1,361 @@ +ACCESSION: MSBNK-NILU-NL0086 +RECORD_TITLE: PCB-101; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: PCB-101 +CH$NAME: 2,2',4,5,5'-Pentachlorobiphenyl +CH$COMPOUND_CLASS: Non-Natural Product; PCB +CH$FORMULA: C12H5Cl5 +CH$EXACT_MASS: 323.88339 +CH$SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C12H5Cl5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2028.502 +AC$CHROMATOGRAPHY: RETENTION_TIME 15.67878 +MS$FOCUSED_ION: BASE_PEAK 184.00772 +PK$SPLASH: splash10-004i-1943000000-6f71c2a2286470d72bdd +PK$NUM_PEAK: 335 +PK$PEAK: m/z int. 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MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: HCB +CH$NAME: Hexachlorobenzene +CH$COMPOUND_CLASS: Non-Natural Product +CH$FORMULA: C6Cl6 +CH$EXACT_MASS: 281.81312 +CH$SMILES: C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9 +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive Orbitrap, Thermo Scientific +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI NA +AC$CHROMATOGRAPHY: RETENTION_TIME 10.44833 +MS$FOCUSED_ION: BASE_PEAK 283.8101 +PK$SPLASH: splash10-0016-0890000000-cd2e2866f6b99d0f1ab4 +PK$NUM_PEAK: 236 +PK$PEAK: m/z int. rel.int. +51.02296 64059 2.189 +53.46669 86649 2.961 +55.01794 47458 1.621 +55.05432 317194 10.837 +56.06207 778905 26.613 +57.06988 846401 28.919 +59.04927 49893 1.705 +59.99951 81044 2.769 +61.00738 94515 3.229 +62.0152 466297 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C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive Orbitrap, Thermo Scientific +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2635.005 +AC$CHROMATOGRAPHY: RETENTION_TIME 25.56108 +MS$FOCUSED_ION: BASE_PEAK 321.848 +PK$SPLASH: splash10-006w-0923100000-93c8df520020a438458d +PK$NUM_PEAK: 440 +PK$PEAK: m/z int. rel.int. + 51.02296 11468 4.008 + 52.03077 10323 3.608 + 53.03864 8731 3.052 + 54.01006 5915 2.068 + 54.03392 11138 3.893 + 55.01785 48026 16.787 + 56.04948 22675 7.926 + 56.06208 240219 83.966 + 56.25943 13799 4.823 + 57.06551 4025 1.407 + 58.04139 20950 7.323 + 61.01049 75032 26.227 + 62.01519 5758 2.012 + 63.02292 21302 7.446 + 63.96144 18875 6.597 + 65.03856 10145 3.546 + 65.9996 80415 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C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C12H2Cl8/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2H +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive Orbitrap, Thermo Scientific +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2556.924 +AC$CHROMATOGRAPHY: RETENTION_TIME 24.39524 +MS$FOCUSED_ION: BASE_PEAK 178.9123 +PK$SPLASH: splash10-0573-0933100000-7ebafae3d88e38cffba2 +PK$NUM_PEAK: 433 +PK$PEAK: m/z int. rel.int. + 51.02293 22889 5.977 + 53.03861 7491 1.956 + 54.03392 7698 2.01 + 55.05432 11889 3.104 + 56.02572 18132 4.735 + 56.06207 76673 20.021 + 58.04136 12608 3.292 + 59.03125 6338 1.655 + 59.99953 18713 4.886 + 60.02062 12052 3.147 + 61.00738 111448 29.101 + 62.01518 6598 1.723 + 63.96141 33025 8.623 + 64.03082 13400 3.499 + 65.03867 27863 7.275 + 66.04649 31074 8.114 + 68.02578 21421 5.593 + 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398.78525 102047 26.646 + 425.76572 600284 156.743 + 426.76935 65805 17.183 + 427.76218 1419984 370.78 + 428.76508 162047 42.313 + 429.76092 1588910 414.889 + 430.76428 205559 53.674 + 431.75708 980487 256.02 + 432.75983 124749 32.574 + 433.75482 382981 100.002 + 434.75803 49714 12.981 + 435.75223 94949 24.793 +// + diff --git a/NILU/MSBNK-NILU-NL0091.txt b/NILU/MSBNK-NILU-NL0091.txt new file mode 100644 index 0000000000..2ff30b4d0a --- /dev/null +++ b/NILU/MSBNK-NILU-NL0091.txt @@ -0,0 +1,474 @@ +ACCESSION: MSBNK-NILU-NL0091 +RECORD_TITLE: PCB-170; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: PCB-170 +CH$NAME: 2,2',3,3',4,4',5-Heptachlorobiphenyl +CH$COMPOUND_CLASS: Non-Natural Product; PCB +CH$FORMULA: C12H3Cl7 +CH$EXACT_MASS: 391.80544 +CH$SMILES: C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C12H3Cl7/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)11(18)12(19)9(5)16/h1-3H +AC$INSTRUMENT: Trace 1310 GC, 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8.513 + 359.83835 242651 40.576 + 360.82983 1258403 210.428 + 361.83402 211277 35.329 + 362.82809 383840 64.185 + 364.82425 107268 17.937 + 391.80518 1073609 179.527 + 392.8078 140815 23.547 + 393.80216 2326939 389.106 + 394.80432 210712 35.235 + 395.79974 2099460 351.068 + 395.82074 9566 1.6 + 396.80136 273896 45.8 + 397.79581 973489 162.785 + 398.79804 59342 9.923 + 399.79364 337132 56.375 +// + diff --git a/NILU/MSBNK-NILU-NL0092.txt b/NILU/MSBNK-NILU-NL0092.txt new file mode 100644 index 0000000000..76f9dfebad --- /dev/null +++ b/NILU/MSBNK-NILU-NL0092.txt @@ -0,0 +1,431 @@ +ACCESSION: MSBNK-NILU-NL0092 +RECORD_TITLE: PCB-128; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: PCB-128 +CH$NAME: 2,2',3,3',4,4'-Hexachlorobiphenyl +CH$COMPOUND_CLASS: Non-Natural Product; PCB +CH$FORMULA: C12H4Cl6 +CH$EXACT_MASS: 357.84442 +CH$SMILES: C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)Cl +CH$IUPAC: 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399.79379 430792 59.58 + 401.78958 74928 10.363 +// + diff --git a/NILU/MSBNK-NILU-NL0095.txt b/NILU/MSBNK-NILU-NL0095.txt new file mode 100644 index 0000000000..9c406c7f3f --- /dev/null +++ b/NILU/MSBNK-NILU-NL0095.txt @@ -0,0 +1,380 @@ +ACCESSION: MSBNK-NILU-NL0095 +RECORD_TITLE: PCB-141;GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: PCB-141 +CH$NAME: 2,2',3,4,5,5'-Hexachlorobiphenyl +CH$COMPOUND_CLASS: Non-Natural Product; PCB +CH$FORMULA: C12H4Cl6 +CH$EXACT_MASS: 357.84442 +CH$SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C12H4Cl6/c13-5-1-2-8(14)6(3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive Orbitrap, Thermo Scientific +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2202.317 +AC$CHROMATOGRAPHY: 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0000000000..2264de5826 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0096.txt @@ -0,0 +1,347 @@ +ACCESSION: MSBNK-NILU-NL0096 +RECORD_TITLE: PCB-99; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: PCB-99 +CH$NAME: 2,2',4,4',5-Pentachlorobiphenyl +CH$COMPOUND_CLASS: Non-Natural Product; PCB +CH$FORMULA: C12H5Cl5 +CH$EXACT_MASS: 323.88339 +CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl +CH$IUPAC: InChI=1S/C12H5Cl5/c13-6-1-2-7(9(14)3-6)8-4-11(16)12(17)5-10(8)15/h1-5H +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive Orbitrap, Thermo Scientific +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2036.024 +AC$CHROMATOGRAPHY: RETENTION_TIME 15.81042 +MS$FOCUSED_ION: BASE_PEAK 325.8796 +PK$SPLASH: splash10-004i-1943000000-d6e93bce0384274f575c +PK$NUM_PEAK: 321 +PK$PEAK: m/z int. rel.int. + 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b/NILU/MSBNK-NILU-NL0097.txt new file mode 100644 index 0000000000..e266f0149d --- /dev/null +++ b/NILU/MSBNK-NILU-NL0097.txt @@ -0,0 +1,263 @@ +ACCESSION: MSBNK-NILU-NL0097 +RECORD_TITLE: PCB-66; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: PCB-66 +CH$NAME: 2,3',4,4'-Tetrachlorobiphenyl +CH$COMPOUND_CLASS: Non-Natural Product; PCB +CH$FORMULA: C12H6Cl4 +CH$EXACT_MASS: 289.92236 +CH$SMILES: C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C12H6Cl4/c13-8-2-3-9(11(15)6-8)7-1-4-10(14)12(16)5-7/h1-6H +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive Orbitrap, Thermo Scientific +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1988.805 +AC$CHROMATOGRAPHY: RETENTION_TIME 14.98185 +MS$FOCUSED_ION: BASE_PEAK 291.9193 +PK$SPLASH: splash10-0frf-1890000000-8be6fa54b2f8b41b8780 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b/NILU/MSBNK-NILU-NL0098.txt new file mode 100644 index 0000000000..979784d8bf --- /dev/null +++ b/NILU/MSBNK-NILU-NL0098.txt @@ -0,0 +1,285 @@ +ACCESSION: MSBNK-NILU-NL0098 +RECORD_TITLE: PCB-74; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: PCB-74 +CH$NAME: 2,4,4',5-Tetrachlorobiphenyl +CH$COMPOUND_CLASS: Non-Natural Product; PCB +CH$FORMULA: C12H6Cl4 +CH$EXACT_MASS: 289.92236 +CH$SMILES: C1=CC(=CC=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-11(15)12(16)6-10(9)14/h1-6H +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive Orbitrap, Thermo Scientific +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1977.826 +AC$CHROMATOGRAPHY: RETENTION_TIME 14.78752 +MS$FOCUSED_ION: BASE_PEAK 291.9193 +PK$SPLASH: splash10-0frf-1890000000-95c17c91c8aafc80639a 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165.65 + 260.95868 619718 21.648 + 261.95233 468842 16.378 + 262.95529 41838 1.461 +// + From 41a8176a81a37dcc138c78d3d141b6ce0f85605c Mon Sep 17 00:00:00 2001 From: JeanFromentNILU <152256845+JeanFromentNILU@users.noreply.github.com> Date: Mon, 2 Sep 2024 13:46:57 +0200 Subject: [PATCH 3/4] EI spectra from NILU NILU, MILK --- NILU/MSBNK-NILU-NL0100.txt | 267 ++++++++++++++ NILU/MSBNK-NILU-NL0101.txt | 273 +++++++++++++++ NILU/MSBNK-NILU-NL0102.txt | 217 ++++++++++++ NILU/MSBNK-NILU-NL0103.txt | 92 +++++ NILU/MSBNK-NILU-NL0104.txt | 84 +++++ NILU/MSBNK-NILU-NL0105.txt | 66 ++++ NILU/MSBNK-NILU-NL0106.txt | 366 ++++++++++++++++++++ NILU/MSBNK-NILU-NL0107.txt | 619 +++++++++++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0108.txt | 687 +++++++++++++++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0109.txt | 575 +++++++++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0110.txt | 477 +++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0111.txt | 592 ++++++++++++++++++++++++++++++++ NILU/MSBNK-NILU-NL0112.txt | 56 +++ NILU/MSBNK-NILU-NL0113.txt | 121 +++++++ NILU/MSBNK-NILU-NL0114.txt | 53 +++ NILU/MSBNK-NILU-NL0115.txt | 64 ++++ NILU/MSBNK-NILU-NL0116.txt | 60 ++++ NILU/MSBNK-NILU-NL0117.txt | 400 +++++++++++++++++++++ NILU/MSBNK-NILU-NL0118.txt | 244 +++++++++++++ NILU/MSBNK-NILU-NL0119.txt | 272 +++++++++++++++ NILU/MSBNK-NILU-NL0120.txt | 271 +++++++++++++++ NILU/MSBNK-NILU-NL0121.txt | 263 ++++++++++++++ NILU/MSBNK-NILU-NL0122.txt | 250 ++++++++++++++ NILU/MSBNK-NILU-NL0123.txt | 335 ++++++++++++++++++ NILU/MSBNK-NILU-NL0124.txt | 227 ++++++++++++ NILU/MSBNK-NILU-NL0125.txt | 208 +++++++++++ NILU/MSBNK-NILU-NL0126.txt | 155 +++++++++ NILU/MSBNK-NILU-NL0127.txt | 337 ++++++++++++++++++ NILU/MSBNK-NILU-NL0128.txt | 281 +++++++++++++++ 29 files changed, 7912 insertions(+) create mode 100644 NILU/MSBNK-NILU-NL0100.txt create mode 100644 NILU/MSBNK-NILU-NL0101.txt create mode 100644 NILU/MSBNK-NILU-NL0102.txt create mode 100644 NILU/MSBNK-NILU-NL0103.txt create mode 100644 NILU/MSBNK-NILU-NL0104.txt create mode 100644 NILU/MSBNK-NILU-NL0105.txt create mode 100644 NILU/MSBNK-NILU-NL0106.txt create mode 100644 NILU/MSBNK-NILU-NL0107.txt create mode 100644 NILU/MSBNK-NILU-NL0108.txt create mode 100644 NILU/MSBNK-NILU-NL0109.txt create mode 100644 NILU/MSBNK-NILU-NL0110.txt create mode 100644 NILU/MSBNK-NILU-NL0111.txt create mode 100644 NILU/MSBNK-NILU-NL0112.txt create mode 100644 NILU/MSBNK-NILU-NL0113.txt create mode 100644 NILU/MSBNK-NILU-NL0114.txt create mode 100644 NILU/MSBNK-NILU-NL0115.txt create mode 100644 NILU/MSBNK-NILU-NL0116.txt create mode 100644 NILU/MSBNK-NILU-NL0117.txt create mode 100644 NILU/MSBNK-NILU-NL0118.txt create mode 100644 NILU/MSBNK-NILU-NL0119.txt create mode 100644 NILU/MSBNK-NILU-NL0120.txt create mode 100644 NILU/MSBNK-NILU-NL0121.txt create mode 100644 NILU/MSBNK-NILU-NL0122.txt create mode 100644 NILU/MSBNK-NILU-NL0123.txt create mode 100644 NILU/MSBNK-NILU-NL0124.txt create mode 100644 NILU/MSBNK-NILU-NL0125.txt create mode 100644 NILU/MSBNK-NILU-NL0126.txt create mode 100644 NILU/MSBNK-NILU-NL0127.txt create mode 100644 NILU/MSBNK-NILU-NL0128.txt diff --git a/NILU/MSBNK-NILU-NL0100.txt b/NILU/MSBNK-NILU-NL0100.txt new file mode 100644 index 0000000000..b9b42d653a --- /dev/null +++ b/NILU/MSBNK-NILU-NL0100.txt @@ -0,0 +1,267 @@ +ACCESSION: MSBNK-NILU-NL0100 +RECORD_TITLE: PCB-47; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: PCB-47 +CH$NAME: 2,2',4,4'-Tetrachlorobiphenyl +CH$COMPOUND_CLASS: Non-Natural Product; PCB +CH$FORMULA: C12H6Cl4 +CH$EXACT_MASS: 289.92236 +CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C2=C(C=C(C=C2)Cl)Cl +CH$IUPAC: InChI=1S/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive Orbitrap, Thermo Scientific +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C 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2.882 + 222.98895 583306 15.11 + 223.9785 147413 3.819 + 223.99739 69750 1.807 + 244.21887 146609 3.798 + 255.2102 81279 2.105 + 255.95471 204371 5.294 + 255.9613 19328898 500.704 + 255.98546 44875 1.162 + 256.96429 2401367 62.206 + 257.95087 128663 3.333 + 257.95755 19261954 498.97 + 257.9642 129967 3.367 + 257.97415 45805 1.187 + 258.96115 2314430 59.954 + 259.95477 6119050 158.511 + 260.95877 774101 20.053 + 261.95252 687510 17.81 + 262.95526 51683 1.339 + 270.23407 506120 13.111 + 303.70941 61708 1.599 +// + diff --git a/NILU/MSBNK-NILU-NL0102.txt b/NILU/MSBNK-NILU-NL0102.txt new file mode 100644 index 0000000000..124ea667da --- /dev/null +++ b/NILU/MSBNK-NILU-NL0102.txt @@ -0,0 +1,217 @@ +ACCESSION: MSBNK-NILU-NL0102 +RECORD_TITLE: PCB-18; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: PCB-18 +CH$NAME: 2,2',5-Trichlorobiphenyl +CH$COMPOUND_CLASS: Non-Natural Product; PCB +CH$FORMULA: C12H7Cl3 +CH$EXACT_MASS: 255.96133 +CH$SMILES: C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C12H7Cl3/c13-8-5-6-12(15)10(7-8)9-3-1-2-4-11(9)14/h1-7H +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive Orbitrap, Thermo Scientific +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1774.096 +AC$CHROMATOGRAPHY: RETENTION_TIME 11.23482 +MS$FOCUSED_ION: BASE_PEAK 186.0228 +PK$SPLASH: splash10-000i-1930000000-2ad29f622aeb4000dfcf +PK$NUM_PEAK: 191 +PK$PEAK: m/z int. rel.int. + 50.59379 66538 1.356 + 53.03862 131229 2.675 + 54.39897 69824 1.423 + 55.05431 181484 3.699 + 55.24653 126837 2.585 + 55.74586 94027 1.917 + 56.06206 502061 10.233 + 57.06988 1029589 20.986 + 58.07331 49645 1.012 + 60.02058 55383 1.129 + 61.00736 212644 4.334 + 62.01519 343222 6.996 + 63.02288 215493 4.392 + 63.96141 85891 1.751 + 63.9886 146679 2.99 + 64.48791 112791 2.299 + 67.05419 85723 1.747 + 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8.042 + 170.06815 143211 2.919 + 170.99962 68947 1.405 + 171.9657 247380 5.042 + 172.00734 67980 1.386 + 173.01486 53474 1.09 + 177.04482 222059 4.526 + 179.06016 3547215 72.303 + 180.0634 409782 8.353 + 182.97588 98793 2.014 + 182.9998 84487 1.722 + 184.00711 1109995 22.625 + 185.0152 1320796 26.922 + 186.00442 408288 8.322 + 186.02284 49011612 999 + 186.02353 20609114 420.074 + 186.03302 317613 6.474 + 187.0128 461418 9.405 + 187.02637 6296629 128.344 + 188.02 15833534 322.734 + 189.02377 2064164 42.074 + 190.02698 92642 1.888 + 191.00085 98237 2.002 + 193.96834 303026 6.177 + 195.9655 206210 4.203 + 195.98383 60351 1.23 + 203.02544 148053 3.018 + 206.97607 99423 2.027 + 207.03214 270829 5.52 + 208.97286 55819 1.138 + 213.02154 542990 11.068 + 214.02457 63889 1.302 + 215.01862 169686 3.459 + 219.98412 1157384 23.591 + 220.99182 12482891 254.438 + 220.99535 254117 5.18 + 221.98084 652241 13.295 + 221.99464 1681999 34.284 + 222.98883 7785824 158.698 + 222.9924 172569 3.517 + 223.99171 1016404 20.717 + 224.98582 1280928 26.109 + 225.9888 123140 2.51 + 236.68095 80023 1.631 + 255.96135 13886747 283.053 + 255.97664 80465 1.64 + 256.96432 1745777 35.584 + 257.95758 13508805 275.349 + 258.96115 1748437 35.638 + 259.9548 4396020 89.604 + 260.95862 570392 11.626 + 261.95239 451889 9.211 + 281.05118 50032 1.02 +// + diff --git a/NILU/MSBNK-NILU-NL0103.txt b/NILU/MSBNK-NILU-NL0103.txt new file mode 100644 index 0000000000..e4e534097b --- /dev/null +++ b/NILU/MSBNK-NILU-NL0103.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-NILU-NL0103 +RECORD_TITLE: d-HCH; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: d-HCH +CH$NAME: delta-hexachlorocyclohexane +CH$COMPOUND_CLASS: Non-Natural Product +CH$FORMULA: C6H6Cl6 +CH$EXACT_MASS: 287.86007 +CH$SMILES: C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive Orbitrap, Thermo Scientific +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI NA +AC$CHROMATOGRAPHY: RETENTION_TIME 11.59043 +MS$FOCUSED_ION: BASE_PEAK 180.9372 +PK$SPLASH: splash10-001j-1910000000-2c0283b03d7824a2d819 +PK$NUM_PEAK: 66 +PK$PEAK: m/z int. rel.int. +53.03863 19409 5.246 +55.05426 94557 25.558 +56.06205 175849 47.53 +67.05425 30954 8.366 +74.01514 66322 17.926 +75.02299 320870 86.727 +77.0386 539626 145.854 +79.05425 144967 39.183 +80.06209 24723 6.682 +82.07774 25776 6.967 +85.02845 13678 3.697 +87.04412 8656 2.34 +92.06207 28082 7.59 +93.06995 104092 28.135 +95.0492 32685 8.834 +96.0934 15946 4.31 +97.06488 24197 6.54 +98.07267 23661 6.395 +107.0492 14049 3.797 +108.05701 14914 4.031 +108.9607 1097358 296.602 +109.10124 24424 6.602 +110.95774 754830 204.021 +112.95477 125972 34.049 +113.04199 9458 2.556 +115.05429 29122 7.871 +118.07775 8552 2.312 +119.0856 43579 11.779 +120.96069 374514 101.226 +121.10123 72918 19.709 +122.95776 243895 65.922 +123.11686 22091 5.971 +128.06207 32091 8.674 +129.0699 18341 4.957 +131.0856 26858 7.259 +132.96069 158684 42.89 +134.10906 13015 3.518 +135.11688 42014 11.356 +139.00578 426986 115.409 +142.92171 242818 65.631 +143.08556 13011 3.517 +144.91875 207202 56.004 +145.96848 870327 235.238 +146.9763 1037075 280.308 +147.96552 579664 156.676 +148.97339 655082 177.06 +153.06988 7311 1.976 +155.92953 249241 67.367 +157.9265 241872 65.375 +159.11681 42889 11.592 +163.1481 24605 6.65 +171.11676 37516 10.14 +172.96683 644914 174.312 +174.96384 420028 113.528 +179.17941 10908 2.948 +180.93724 3696068 999 +181.94066 240589 65.028 +184.9314 1135676 306.959 +186.9285 125375 33.887 +191.00101 15085 4.077 +207.03235 22463 6.071 +216.91406 1061222 286.835 +218.91107 1274974 344.609 +224.90225 3999 1.081 +277.1954 8251 2.23 +283.04813 6638 1.794 +// + diff --git a/NILU/MSBNK-NILU-NL0104.txt b/NILU/MSBNK-NILU-NL0104.txt new file mode 100644 index 0000000000..b4e24268cd --- /dev/null +++ b/NILU/MSBNK-NILU-NL0104.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-NILU-NL0104 +RECORD_TITLE: b-HCH; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: b-HCH +CH$NAME: beta-hexachlorocyclohexane +CH$COMPOUND_CLASS: Non-Natural Product +CH$FORMULA: C6H6Cl6 +CH$EXACT_MASS: 287.86007 +CH$SMILES: C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive Orbitrap, Thermo Scientific +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI NA +AC$CHROMATOGRAPHY: RETENTION_TIME 10.80956 +MS$FOCUSED_ION: BASE_PEAK 180.9372 +PK$SPLASH: splash10-001i-2910000000-bb3a45503d6bf45b6a4b +PK$NUM_PEAK: 58 +PK$PEAK: m/z int. rel.int. +53.03862 30468 30.721 +57.06987 79574 80.235 +60.02064 8010 8.076 +63.02297 15271 15.397 +65.0386 3335 3.363 +69.0699 232756 234.691 +70.07775 20438 20.608 +77.0386 245843 247.887 +78.04645 105197 106.072 +79.05424 79320 79.979 +80.06206 58886 59.375 +81.0699 142385 143.569 +83.08553 40123 40.456 +84.0934 58890 59.379 +85.1012 61500 62.012 +86.10456 41480 41.825 +87.04411 37889 38.204 +95.04919 15141 15.267 +96.02062 12479 12.582 +97.10124 77065 77.706 +101.05976 44477 44.847 +103.05426 10070 10.153 +107.04919 38045 38.362 +108.96069 440446 444.108 +109.10123 52287 52.722 +110.95772 288285 290.682 +114.04537 89904 90.651 +117.0573 8964 9.039 +121.10124 16142 16.276 +123.11686 42032 42.381 +124.12474 12835 12.942 +126.06759 154483 155.768 +126.14019 27825 28.056 +128.06209 4863 4.904 +134.10902 15042 15.167 +135.11687 51199 51.624 +137.09608 9512 9.591 +141.06988 5051 5.093 +146.97629 329945 332.688 +154.06238 42696 43.051 +165.06984 27565 27.794 +169.10118 7391 7.453 +171.11676 21989 22.172 +173.0631 114499 115.45 +175.14813 32025 32.291 +178.96463 11008 11.099 +180.93724 990763 999 +182.93434 938608 946.412 +184.93141 259119 261.273 +188.95445 9100 9.176 +191.00102 4242 4.277 +197.11716 71647 72.243 +202.07776 14063 14.18 +203.17941 11260 11.353 +216.91399 326834 329.552 +220.9081 167648 169.041 +224.9312 38295 38.613 +353.09103 7207 7.267 +// + diff --git a/NILU/MSBNK-NILU-NL0105.txt b/NILU/MSBNK-NILU-NL0105.txt new file mode 100644 index 0000000000..daccd13ddf --- /dev/null +++ b/NILU/MSBNK-NILU-NL0105.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-NILU-NL0105 +RECORD_TITLE: a-HCH; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: a-HCH +CH$NAME: alpha-hexachlorocyclohexane +CH$COMPOUND_CLASS: Non-Natural Product +CH$FORMULA: C6H6Cl6 +CH$EXACT_MASS: 287.86007 +CH$SMILES: C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive Orbitrap, Thermo Scientific +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI NA +AC$CHROMATOGRAPHY: RETENTION_TIME 10.36018 +MS$FOCUSED_ION: BASE_PEAK 165.0698 +PK$SPLASH: splash10-00lr-1920000000-14c45aad8db67190a97d +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. +55.05426 24580 12.921 +69.06992 128863 67.737 +70.07777 49610 26.078 +73.02846 47799 25.126 +75.02299 134482 70.691 +77.0386 15177 7.978 +78.04646 61297 32.221 +82.07775 8020 4.216 +83.08555 126541 66.517 +89.03861 2542 1.336 +92.06211 2801 1.473 +95.08558 19242 10.115 +96.0934 28817 15.148 +97.10126 149372 78.518 +98.07269 13588 7.143 +109.10126 44645 23.468 +110.95774 284044 149.308 +111.11689 109198 57.4 +120.9607 148916 78.278 +123.11688 47439 24.937 +134.1091 4641 2.439 +135.11688 10046 5.281 +139.00578 191446 100.634 +143.08559 20225 10.631 +146.97633 418554 220.014 +147.96552 275407 144.769 +151.02416 6939 3.648 +163.14815 8829 4.641 +165.06984 48916 25.713 +174.96384 202035 106.2 +178.98688 4643 2.441 +180.93727 1900493 999 +181.94054 98065 51.548 +183.93768 85420 44.901 +195.117 15725 8.266 +205.19505 8450 4.442 +209.01166 17636 9.271 +216.91406 447613 235.289 +218.9111 555253 291.87 +229.21628 72847 38.292 +// + diff --git a/NILU/MSBNK-NILU-NL0106.txt b/NILU/MSBNK-NILU-NL0106.txt new file mode 100644 index 0000000000..3536bffefc --- /dev/null +++ b/NILU/MSBNK-NILU-NL0106.txt @@ -0,0 +1,366 @@ +ACCESSION: MSBNK-NILU-NL0106 +RECORD_TITLE: mirex; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: mirex +CH$NAME: Perchloropentacyclodecane +CH$COMPOUND_CLASS: Non-Natural Product +CH$FORMULA: C10Cl12 +CH$EXACT_MASS: 539.62623 +CH$SMILES: C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18 +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive Orbitrap, Thermo Scientific +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI NA +AC$CHROMATOGRAPHY: RETENTION_TIME 22.59673 +MS$FOCUSED_ION: BASE_PEAK 271.8095 +PK$SPLASH: splash10-00dr-0591000000-8e211448ec048603e05c +PK$NUM_PEAK: 340 +PK$PEAK: m/z int. rel.int. +52.01826 28060 1.416 +53.03862 52604 2.655 +55.05432 284694 14.368 +56.04948 22871 1.154 +56.06207 601422 30.352 +57.03359 27486 1.387 +57.06988 722467 36.461 +58.70954 99679 5.031 +59.20872 117979 5.954 +59.708 104331 5.265 +59.99952 128755 6.498 +61.00725 56627 2.858 +63.96149 59026 2.979 +64.96836 302835 15.283 +65.03855 42612 2.151 +67.45157 129052 6.513 +67.95071 208882 10.542 +68.02579 50486 2.548 +68.45007 153326 7.738 +68.94943 95269 4.808 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+CH$NAME: t-nonachlor +CH$NAME: trans-nonachlor +CH$COMPOUND_CLASS: Non-Natural Product; organochlorine +CH$FORMULA: C10H5Cl9 +CH$EXACT_MASS: 439.75880 +CH$SMILES: C12C(C(C(C1Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5?,8+,9- +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive Orbitrap, Thermo Scientific +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI NA +AC$CHROMATOGRAPHY: RETENTION_TIME 15.97171 +MS$FOCUSED_ION: BASE_PEAK 236.8413 +PK$SPLASH: splash10-0a4r-2960100000-ce6405f95098831a7596 +PK$NUM_PEAK: 593 +PK$PEAK: m/z int. rel.int. +51.02294 48298 18.1 +52.01823 26171 9.808 +52.03075 21743 8.148 +53.00225 13121 4.917 +53.03861 55006 20.614 +54.01004 19140 7.173 +54.03389 71098 26.645 +54.04649 69317 25.977 +55.01783 73638 27.597 +55.04171 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index 0000000000..a93faf118c --- /dev/null +++ b/NILU/MSBNK-NILU-NL0108.txt @@ -0,0 +1,687 @@ +ACCESSION: MSBNK-NILU-NL0108 +RECORD_TITLE: cis-chlordane; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: cis-chlordane +CH$NAME: (1R,2S,3R,4S,6S,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene +CH$COMPOUND_CLASS: Non-Natural Product; Organochlorine +CH$FORMULA: C10H6Cl8 +CH$EXACT_MASS: 405.79777 +CH$SMILES: C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8-,9+/m0/s1 +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive Orbitrap, Thermo Scientific +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI NA +AC$CHROMATOGRAPHY: RETENTION_TIME 15.87538 +MS$FOCUSED_ION: BASE_PEAK 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+407.7951 48647 10.3 +409.79126 67818 14.359 +411.78864 15561 3.295 +// + diff --git a/NILU/MSBNK-NILU-NL0109.txt b/NILU/MSBNK-NILU-NL0109.txt new file mode 100644 index 0000000000..8890cf235a --- /dev/null +++ b/NILU/MSBNK-NILU-NL0109.txt @@ -0,0 +1,575 @@ +ACCESSION: MSBNK-NILU-NL0109 +RECORD_TITLE: trans-chlordane; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: trans-chlordane +CH$NAME: (1R,2S,3R,4R,6S,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene +CH$COMPOUND_CLASS: Non-Natural Product; Organochlorine +CH$FORMULA: C10H6Cl8 +CH$EXACT_MASS: 405.79777 +CH$SMILES: C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3+,4-,5-,8-,9+/m0/s1 +AC$INSTRUMENT: Trace 1310 GC, Thermo Scientific; Q Exactive Orbitrap, Thermo Scientific +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE 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999 +373.82803 377372 99.217 +374.82315 3598772 946.179 +375.82593 343168 90.225 +376.81928 1791961 471.137 +377.82251 157587 41.432 +378.81576 547583 143.969 +379.81876 62818 16.516 +380.81387 90893 23.897 +381.857 8877 2.334 +384.8562 41265 10.849 +388.84976 10512 2.764 +407.79492 20877 5.489 +409.79108 54812 14.411 +// + diff --git a/NILU/MSBNK-NILU-NL0110.txt b/NILU/MSBNK-NILU-NL0110.txt new file mode 100644 index 0000000000..61af7f9ce2 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0110.txt @@ -0,0 +1,477 @@ +ACCESSION: MSBNK-NILU-NL0110 +RECORD_TITLE: heptachlor; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: heptachlor +CH$NAME: 1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene +CH$COMPOUND_CLASS: Non-Natural Product; Organochlorine +CH$FORMULA: C10H5Cl7 +CH$EXACT_MASS: 369.82109 +CH$SMILES: C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl +CH$IUPAC: 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368.3446 123607 6.299 + 381.29953 94297 4.805 + 382.75607 331385 16.888 + 384.75311 1097439 55.927 + 385.75784 98418 5.016 + 386.75171 1091104 55.604 + 388.74902 399496 20.359 + 393.29941 399829 20.376 + 393.35214 67911 3.461 + 395.31674 108934 5.551 + 400.74838 74265 3.785 + 402.745 84942 4.329 + 407.31656 105185 5.36 + 418.67322 64366 3.28 + 420.67114 64021 3.263 + 421.33102 220120 11.218 + 421.66153 82663 4.213 + 423.34879 87169 4.442 + 429.08844 176799 9.01 + 435.34796 59582 3.036 + 437.67535 65917 3.359 + 449.36179 107061 5.456 + 460.66644 404842 20.631 + 462.66339 1749069 89.135 + 463.66879 163447 8.329 + 464.66147 2210059 112.628 + 465.39633 84874 4.325 + 465.66541 268612 13.689 + 466.65958 1545116 78.741 + 467.66504 140661 7.168 + 468.65659 275461 14.038 + 482.67206 68186 3.475 + 489.12732 84024 4.282 + 493.4256 85976 4.381 +// + diff --git a/NILU/MSBNK-NILU-NL0112.txt b/NILU/MSBNK-NILU-NL0112.txt new file mode 100644 index 0000000000..3723ae87f1 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0112.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-NILU-NL0112 +RECORD_TITLE: Di-n-octyl phthalate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Di-n-octyl phthalate +CH$NAME: dioctyl benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: Non-Natural Product; Phthalate +CH$FORMULA: C24H38O4 +CH$EXACT_MASS: 390.27701 +CH$SMILES: CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC +CH$IUPAC: InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2504.296 +MS$FOCUSED_ION: BASE_PEAK 149.0234 +PK$SPLASH: splash10-0002-0900000000-cf8ca35686cd836e14b1 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 53.03861 4375133 1.169 + 55.0543 86778920 23.183 + 56.05758 4602611 1.23 + 65.03864 23790004 6.356 + 67.05418 72901576 19.476 + 68.05752 3759240 1.004 + 76.03079 26013496 6.95 + 77.03857 16143335 4.313 + 79.05424 26852226 7.174 + 80.06211 4571447 1.221 + 81.06986 36008680 9.62 + 82.07774 20168152 5.388 + 83.08562 42491800 11.352 + 93.03348 15831776 4.23 + 99.08057 19638252 5.246 + 104.0258 53112980 14.189 + 105.03358 70467448 18.826 + 106.03699 4339512 1.159 + 121.02829 107229664 28.647 + 122.03638 93751504 25.046 + 123.03961 11888432 3.176 + 133.02826 5381801 1.438 + 148.0152 3798434 1.015 + 148.99116 4282529 1.144 + 149.02339 3739434752 999 + 149.05707 5783932 1.545 + 150.02673 458665248 122.534 + 151.0278 36054384 9.632 + 167.03384 461688096 123.341 + 168.03709 41732980 11.149 + 249.11177 21651410 5.784 +// + diff --git a/NILU/MSBNK-NILU-NL0113.txt b/NILU/MSBNK-NILU-NL0113.txt new file mode 100644 index 0000000000..749cd8e81e --- /dev/null +++ b/NILU/MSBNK-NILU-NL0113.txt @@ -0,0 +1,121 @@ +ACCESSION: MSBNK-NILU-NL0113 +RECORD_TITLE: DEP; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: DEP +CH$NAME: Diethyl phthalate +CH$COMPOUND_CLASS: Non-Natural Product; Phthalate +CH$FORMULA: C12H14O4 +CH$EXACT_MASS: 222.08921 +CH$SMILES: CCOC(=O)C1=CC=CC=C1C(=O)OCC +CH$IUPAC: InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1587.265 +MS$FOCUSED_ION: BASE_PEAK 149.0234 +PK$SPLASH: splash10-0002-1900000000-3bf9016c86492462ec62 +PK$NUM_PEAK: 96 +PK$PEAK: m/z int. rel.int. + 50.01551 74761 6.467 + 53.03861 72462 6.268 + 54.04649 131684 11.39 + 57.03356 68038 5.885 + 57.0699 44498 3.849 + 63.02304 69272 5.992 + 64.03082 23791 2.058 + 67.0542 122088 10.56 + 68.0621 40818 3.531 + 70.07776 222262 19.225 + 71.04913 58240 5.038 + 71.08559 35848 3.101 + 73.04693 49781 4.306 + 74.01522 150786 13.043 + 75.02298 50709 4.386 + 76.03082 415393 35.93 + 77.03859 200799 17.369 + 79.05425 12242 1.059 + 81.06988 475403 41.121 + 82.07775 188555 16.31 + 83.04929 35811 3.098 + 83.08566 144729 12.519 + 84.05703 148921 12.881 + 85.10126 58780 5.084 + 87.04411 66000 5.709 + 91.05424 337190 29.166 + 92.0258 44554 3.854 + 94.03708 89934 7.779 + 94.07787 403919 34.938 + 95.04919 25929 2.243 + 96.09338 188319 16.289 + 98.03642 31283 2.706 + 103.01798 18715 1.619 + 104.062 49639 4.294 + 105.03362 517600 44.771 + 105.07002 266886 23.085 + 107.04929 109864 9.503 + 107.08556 24862 2.151 + 111.11692 46169 3.993 + 115.05424 100749 8.715 + 117.07001 102020 8.825 + 119.01302 92031 7.96 + 120.02064 11643 1.007 + 120.0934 94142 8.143 + 121.02831 408756 35.356 + 121.06515 53741 4.648 + 122.03642 1326530 114.742 + 123.03959 121668 10.524 + 126.04626 44428 3.843 + 129.06993 115829 10.019 + 129.09119 95068 8.223 + 130.07753 202442 17.511 + 131.04927 53634 4.639 + 132.02084 225346 19.492 + 133.01349 29859 2.583 + 133.06494 213076 18.431 + 133.10112 62766 5.429 + 134.06822 24469 2.117 + 134.10906 27800 2.405 + 135.04408 434870 37.615 + 135.11691 58563 5.066 + 137.09619 76906 6.652 + 139.05447 108746 9.406 + 142.0779 78226 6.766 + 144.08067 87810 7.595 + 145.06491 25833 2.234 + 147.00728 70269 6.078 + 147.11691 89073 7.705 + 148.0155 212975 18.422 + 148.12486 22036 1.906 + 148.99173 37584 3.251 + 149.02344 11549468 999 + 149.05955 528170 45.685 + 149.13237 75847 6.561 + 150.02675 710380 61.446 + 150.06772 36887 3.191 + 151.07114 138603 11.989 + 155.06045 81147 7.019 + 161.13272 112926 9.768 + 164.08328 13032 1.127 + 166.07764 50646 4.381 + 167.08556 55612 4.81 + 169.10138 33550 2.902 + 176.04701 988856 85.534 + 177.05479 1349321 116.713 + 177.09093 159538 13.8 + 178.06313 102288 8.848 + 183.11674 58495 5.06 + 187.14783 153714 13.296 + 191.08577 126606 10.951 + 193.0501 76417 6.61 + 195.06528 69790 6.037 + 202.07787 55882 4.834 + 215.08554 38319 3.315 + 221.08046 167054 14.45 + 265.0202 54813 4.741 +// + diff --git a/NILU/MSBNK-NILU-NL0114.txt b/NILU/MSBNK-NILU-NL0114.txt new file mode 100644 index 0000000000..2e17ed0a57 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0114.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-NILU-NL0114 +RECORD_TITLE: DHP; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: DHP +CH$NAME: Dihexyl phthalate +CH$COMPOUND_CLASS: Non-Natural Product; Phthalate +CH$FORMULA: C20H30O4 +CH$EXACT_MASS: 334.21441 +CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC +CH$IUPAC: InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2141.405 +MS$FOCUSED_ION: BASE_PEAK 149.0235 +PK$SPLASH: splash10-0002-0900000000-3ae5c894e95e0bda2cfa +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 55.05425 19421258 4.398 + 65.03853 27978436 6.336 + 70.0778 5232824 1.185 + 71.08566 7141970 1.617 + 76.03085 34445352 7.801 + 77.03863 17810114 4.033 + 79.0543 9255908 2.096 + 93.03356 19724814 4.467 + 104.02589 66007524 14.949 + 105.03367 81255256 18.402 + 106.03709 6162281 1.396 + 121.02837 143577952 32.516 + 122.03648 48173716 10.91 + 123.04413 39622840 8.973 + 135.04416 10648918 2.412 + 148.01547 4903507 1.111 + 148.98833 4528642 1.026 + 149.02348 4411151360 999 + 149.05618 7664432 1.736 + 150.02676 380572608 86.189 + 151.0274 30318774 6.866 + 167.03406 8440626 1.912 + 174.10384 4747468 1.075 + 176.04718 5827778 1.32 + 219.10158 34347216 7.779 + 220.10466 4887474 1.107 + 237.11249 57695396 13.066 + 238.1152 7701922 1.744 +// + diff --git a/NILU/MSBNK-NILU-NL0115.txt b/NILU/MSBNK-NILU-NL0115.txt new file mode 100644 index 0000000000..e910f92b20 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0115.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-NILU-NL0115 +RECORD_TITLE: DMP; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: DMP +CH$NAME: Dimethyl phthalate +CH$COMPOUND_CLASS: Non-Natural Product; Phthalate +CH$FORMULA: C10H10O4 +CH$EXACT_MASS: 194.05791 +CH$SMILES: COC(=O)C1=CC=CC=C1C(=O)OC +CH$IUPAC: InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1451.741 +MS$FOCUSED_ION: BASE_PEAK 163.0386 +PK$SPLASH: splash10-03di-1900000000-2bc2a11b6c2139dc7401 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 51.02293 6295624 2.623 + 63.02289 13490810 5.621 + 64.03079 18431974 7.679 + 65.03854 5700115 2.375 + 66.04636 4634644 1.931 + 74.01504 10595588 4.414 + 75.02299 18036112 7.514 + 76.03079 118603680 49.414 + 77.03854 317644256 132.34 + 78.04192 22945178 9.56 + 79.05422 50299248 20.956 + 80.0575 2777246 1.157 + 91.01788 4655194 1.939 + 91.05422 15195866 6.331 + 92.02576 138310144 57.624 + 92.06204 5839157 2.433 + 93.02916 9542705 3.976 + 95.04913 7574356 3.156 + 104.0258 75476544 31.446 + 105.03358 84470584 35.193 + 106.03696 5944634 2.477 + 107.04923 10551643 4.396 + 119.01296 16927406 7.052 + 120.02064 39356348 16.397 + 121.02823 5761586 2.4 + 132.02074 9816534 4.09 + 133.02823 390000352 162.486 + 134.03192 35936932 14.972 + 135.04404 115376424 48.069 + 136.04727 12175024 5.072 + 149.02344 10330443 4.304 + 162.03107 7969112 3.32 + 163.00285 2834043 1.181 + 163.03864 2397814528 999 + 163.0769 4275213 1.781 + 164.04201 236700480 98.616 + 165.04288 15079691 6.283 + 193.04922 6396562 2.665 + 194.05728 5967402 2.486 +// + diff --git a/NILU/MSBNK-NILU-NL0116.txt b/NILU/MSBNK-NILU-NL0116.txt new file mode 100644 index 0000000000..2be7310eeb --- /dev/null +++ b/NILU/MSBNK-NILU-NL0116.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-NILU-NL0116 +RECORD_TITLE: DPP; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: DPP +CH$NAME: Dipentyl phthalate +CH$COMPOUND_CLASS: Non-Natural Product; Phthalate +CH$FORMULA: C18H26O4 +CH$EXACT_MASS: 306.18311 +CH$SMILES: CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC +CH$IUPAC: InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2064.328 +MS$FOCUSED_ION: BASE_PEAK 149.0234 +PK$SPLASH: splash10-0002-1900000000-3c25495e042bb826a7b4 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 55.05432 3382310 5.476 + 56.06207 1742759 2.822 + 57.06989 12687398 20.542 + 65.03862 4263661 6.903 + 66.04652 649108 1.051 + 67.05421 1292107 2.092 + 69.06988 35080200 56.797 + 70.07336 2110009 3.416 + 76.03082 5527538 8.949 + 77.03857 2723743 4.41 + 79.05424 746760 1.209 + 83.08566 2162316 3.501 + 84.09343 10449427 16.918 + 85.10126 57772604 93.538 + 86.10463 3794767 6.144 + 91.05423 764052 1.237 + 93.03374 2774542 4.492 + 101.09628 766787 1.241 + 104.02582 12451433 20.16 + 105.0336 13660892 22.118 + 106.03702 1049776 1.7 + 121.02866 18841106 30.505 + 122.03639 15262966 24.712 + 123.03958 1674294 2.711 + 132.02086 946248 1.532 + 148.01508 784907 1.271 + 149.02341 617019456 999 + 149.05664 947798 1.535 + 150.02678 68383232 110.717 + 151.02785 5604008 9.073 + 167.03386 98439568 159.381 + 168.03711 8738382 14.148 + 169.0376 772948 1.251 + 251.12753 4541294 7.353 + 252.13084 795941 1.289 +// + diff --git a/NILU/MSBNK-NILU-NL0117.txt b/NILU/MSBNK-NILU-NL0117.txt new file mode 100644 index 0000000000..87cd87a504 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0117.txt @@ -0,0 +1,400 @@ +ACCESSION: MSBNK-NILU-NL0117 +RECORD_TITLE: BTBPE; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: BTBPE +CH$NAME: 1,2-Bis(2,4,6-tribromophenoxy)ethane +CH$COMPOUND_CLASS: Non-Natural Product; Brominated flame retardant +CH$FORMULA: C14H8Br6O2 +CH$EXACT_MASS: 681.56246 +CH$SMILES: C1=C(C=C(C(=C1Br)OCCOC2=C(C=C(C=C2Br)Br)Br)Br)Br +CH$IUPAC: InChI=1S/C14H8Br6O2/c15-7-3-9(17)13(10(18)4-7)21-1-2-22-14-11(19)5-8(16)6-12(14)20/h3-6H,1-2H2 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 3281.718 +MS$FOCUSED_ION: BASE_PEAK 356.79398 +PK$SPLASH: 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435.67508 1738105 52.5 + 436.68463 737752 22.284 + 437.673 2654384 80.177 + 438.68256 1212596 36.627 + 439.67242 1565512 47.287 + 440.67877 704234 21.272 + 441.67032 346680 10.472 + 442.67877 115046 3.475 +// + diff --git a/NILU/MSBNK-NILU-NL0119.txt b/NILU/MSBNK-NILU-NL0119.txt new file mode 100644 index 0000000000..afd3f2a342 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0119.txt @@ -0,0 +1,272 @@ +ACCESSION: MSBNK-NILU-NL0119 +RECORD_TITLE: Hexabromobenzene; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Hexabromobenzene +CH$NAME: 1,2,3,4,5,6-hexabromobenzene +CH$COMPOUND_CLASS: Non-Natural Product; Brominated flame retardant +CH$FORMULA: C6Br6 +CH$EXACT_MASS: 545.51003 +CH$SMILES: C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)Br +CH$IUPAC: InChI=1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: 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+1,263 @@ +ACCESSION: MSBNK-NILU-NL0121 +RECORD_TITLE: 2,3-Dibromopropyl-2,4,6-tribromophenyl ether; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: 2,3-Dibromopropyl-2,4,6-tribromophenyl ether +CH$NAME: 1,3,5-tribromo-2-(2,3-dibromopropyl)-4-[2,4,6-tribromo-3-(2,3-dibromopropyl)phenoxy]benzene +CH$COMPOUND_CLASS: Non-Natural Product; Brominated flame retardant +CH$FORMULA: C18H12Br10O +CH$EXACT_MASS: 1033.27219 +CH$SMILES: C1=C(C(=C(C(=C1Br)OC2=C(C=C(C(=C2Br)CC(CBr)Br)Br)Br)Br)CC(CBr)Br)Br +CH$IUPAC: InChI=1S/C18H12Br10O/c19-5-7(21)1-9-11(23)3-13(25)17(15(9)27)29-18-14(26)4-12(24)10(16(18)28)2-8(22)6-20/h3-4,7-8H,1-2,5-6H2 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2418.688 +MS$FOCUSED_ION: BASE_PEAK 120.94693 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531.63464 153662 7.518 + 533.63367 80286 3.928 +// + diff --git a/NILU/MSBNK-NILU-NL0122.txt b/NILU/MSBNK-NILU-NL0122.txt new file mode 100644 index 0000000000..f830d4fa44 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0122.txt @@ -0,0 +1,250 @@ +ACCESSION: MSBNK-NILU-NL0122 +RECORD_TITLE: pentabromotoluene; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: pentabromotoluene +CH$NAME: 1,2,3,4,5-pentabromo-6-methylbenzene +CH$COMPOUND_CLASS: Non-Natural Product; Brominated flame retardant +CH$FORMULA: C7H3Br5 +CH$EXACT_MASS: 481.61516 +CH$SMILES: CC1=C(C(=C(C(=C1Br)Br)Br)Br)Br +CH$IUPAC: InChI=1S/C7H3Br5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2258.036 +MS$FOCUSED_ION: BASE_PEAK 87.02297 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b/NILU/MSBNK-NILU-NL0123.txt @@ -0,0 +1,335 @@ +ACCESSION: MSBNK-NILU-NL0123 +RECORD_TITLE: 2,3,4,5,6-Pentabromoethylbenzene; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: 2,3,4,5,6-Pentabromoethylbenzene +CH$NAME: 1,2,3,4,5-pentabromo-6-ethylbenzene +CH$COMPOUND_CLASS: Non-Natural Product; Brominated flame retardant +CH$FORMULA: C8H5Br5 +CH$EXACT_MASS: 495.63081 +CH$SMILES: CCC1=C(C(=C(C(=C1Br)Br)Br)Br)Br +CH$IUPAC: InChI=1S/C8H5Br5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H2,1H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2308.304 +MS$FOCUSED_ION: BASE_PEAK 179.95708 +PK$SPLASH: splash10-003r-2931410000-4715ae7ebf3c6d455d2a +PK$NUM_PEAK: 310 +PK$PEAK: m/z int. rel.int. + 51.02296 196429 13.317 + 52.03077 36840 2.498 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b/NILU/MSBNK-NILU-NL0124.txt @@ -0,0 +1,227 @@ +ACCESSION: MSBNK-NILU-NL0124 +RECORD_TITLE: Pentabromobenzene; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Pentabromobenzene +CH$NAME: 1,2,3,4,5-pentabromobenzene +CH$COMPOUND_CLASS: Non-Natural Product; Brominated flame retardant +CH$FORMULA: C6HBr5 +CH$EXACT_MASS: 467.59951 +CH$SMILES: C1=C(C(=C(C(=C1Br)Br)Br)Br)Br +CH$IUPAC: InChI=1S/C6HBr5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2082.575 +MS$FOCUSED_ION: BASE_PEAK 151.92532 +PK$SPLASH: splash10-0uk9-1921400000-a0a9ab67cd92421db0f3 +PK$NUM_PEAK: 202 +PK$PEAK: m/z int. rel.int. + 53.03861 133562 2.438 + 55.05434 372062 6.791 + 61.00739 302806 5.527 + 61.0285 74694 1.363 + 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86560 1.58 +// + diff --git a/NILU/MSBNK-NILU-NL0125.txt b/NILU/MSBNK-NILU-NL0125.txt new file mode 100644 index 0000000000..02ca732f64 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0125.txt @@ -0,0 +1,208 @@ +ACCESSION: MSBNK-NILU-NL0125 +RECORD_TITLE: 1,2,3,4-Tetrachloronaphthalene; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: 1,2,3,4-Tetrachloronaphthalene +CH$NAME: Naphthalene, 1,2,3,4-tetrachloro- +CH$COMPOUND_CLASS: Non-Natural Product; Polychlorinated Naphthalene +CH$FORMULA: C10H4Cl4 +CH$EXACT_MASS: 263.90671 +CH$SMILES: C1=CC=C2C(=C1)C(=C(C(=C2Cl)Cl)Cl)Cl +CH$IUPAC: InChI=1S/C10H4Cl4/c11-7-5-3-1-2-4-6(5)8(12)10(14)9(7)13/h1-4H +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1963.518 +MS$FOCUSED_ION: BASE_PEAK 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phosphate +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphate +CH$FORMULA: C21H21O4P +CH$EXACT_MASS: 368.11775 +CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C +CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2567.26 +MS$FOCUSED_ION: BASE_PEAK 165.06972 +PK$SPLASH: splash10-016r-1900000000-71aebfe21841cef94014 +PK$NUM_PEAK: 130 +PK$PEAK: m/z int. rel.int. + 51.02298 88758 1.059 + 52.57687 91705 1.094 + 55.01786 99372 1.185 + 55.05434 372821 4.447 + 63.02293 284619 3.395 + 65.03857 4875406 58.155 + 66.04641 195739 2.335 + 76.03085 155725 1.858 + 77.03861 7306546 87.155 + 78.04642 2282951 27.232 + 79.05428 4559282 54.385 + 80.06216 1014158 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2.122 +// + diff --git a/NILU/MSBNK-NILU-NL0127.txt b/NILU/MSBNK-NILU-NL0127.txt new file mode 100644 index 0000000000..f9a24e3c29 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0127.txt @@ -0,0 +1,337 @@ +ACCESSION: MSBNK-NILU-NL0127 +RECORD_TITLE: Tris(2-isopropylphenyl) phosphate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Tris(2-isopropylphenyl) phosphate +CH$NAME: tris(2-propan-2-ylphenyl) phosphate +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphate +CH$FORMULA: C27H33O4P +CH$EXACT_MASS: 452.21165 +CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C +CH$IUPAC: InChI=1S/C27H33O4P/c1-19(2)22-13-7-10-16-25(22)29-32(28,30-26-17-11-8-14-23(26)20(3)4)31-27-18-12-9-15-24(27)21(5)6/h7-21H,1-6H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: 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b/NILU/MSBNK-NILU-NL0128.txt new file mode 100644 index 0000000000..bd814e0e61 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0128.txt @@ -0,0 +1,281 @@ +ACCESSION: MSBNK-NILU-NL0128 +RECORD_TITLE: Trixylylphosphate; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: Trixylylphosphate +CH$NAME: tris(2,4-dimethylphenyl) phosphate +CH$COMPOUND_CLASS: Non-Natural Product; Organophosphate +CH$FORMULA: C24H27O4P +CH$EXACT_MASS: 410.16470 +CH$SMILES: CC1=CC(=C(C=C1)OP(=O)(OC2=C(C=C(C=C2)C)C)OC3=C(C=C(C=C3)C)C)C +CH$IUPAC: InChI=1S/C24H27O4P/c1-16-7-10-22(19(4)13-16)26-29(25,27-23-11-8-17(2)14-20(23)5)28-24-12-9-18(3)15-21(24)6/h7-15H,1-6H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 2829.148 +MS$FOCUSED_ION: BASE_PEAK 193.1011 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28041 6.031 + 305.09332 960904 206.665 + 306.0968 220967 47.524 + 341.01828 8333 1.792 + 342.01776 25723 5.532 + 355.07095 39629 8.523 + 356.07123 48383 10.406 + 365.26968 14573 3.134 + 368.34439 18840 4.052 + 393.29956 21638 4.654 + 395.13937 24195 5.204 + 395.3165 9306 2.002 + 410.1637 364243 78.339 + 411.16824 178663 38.426 +// + From d30fe9f8ef0437edcbe2f002bbe335e016906610 Mon Sep 17 00:00:00 2001 From: JeanFromentNILU <152256845+JeanFromentNILU@users.noreply.github.com> Date: Mon, 2 Sep 2024 13:50:16 +0200 Subject: [PATCH 4/4] EI spectrum from NILU NILU, MILK --- NILU/MSBNK-NILU-NL0048.txt | 38 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 38 insertions(+) create mode 100644 NILU/MSBNK-NILU-NL0048.txt diff --git a/NILU/MSBNK-NILU-NL0048.txt b/NILU/MSBNK-NILU-NL0048.txt new file mode 100644 index 0000000000..53a93bec96 --- /dev/null +++ b/NILU/MSBNK-NILU-NL0048.txt @@ -0,0 +1,38 @@ +ACCESSION: MSBNK-NILU-NL0048 +RECORD_TITLE: DIBP; GC-EI-FT; MS; Positive +DATE: 2024.08.05 +AUTHORS: MILK, NILU +LICENSE: CC BY +COPYRIGHT: MILK, NILU +CH$NAME: DIBP +CH$NAME: Di-iso-butyl phthalate +CH$COMPOUND_CLASS: Non-Natural Product; Phthalate +CH$FORMULA: C16H22O4 +CH$EXACT_MASS: 278.15181 +CH$SMILES: CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C +CH$IUPAC: InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3 +AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap +AC$INSTRUMENT_TYPE: GC-EI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C +AC$CHROMATOGRAPHY: KOVATS_RTI 1953 +MS$FOCUSED_ION: BASE_PEAK 149.02344 +PK$SPLASH: splash10-0002-0900000000-25b49e4ad9797d978914 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 104.0257 1263015 17 + 105.03365 594360 8 + 121.02855 1857375 25 + 122.03618 520065 7 + 123.04401 371475 5 + 132.02057 222885 3 + 135.04405 148590 2 + 149.02344 74220705 999 + 150.02673 6612255 89 + 151.02756 445770 6 + 161.05981 148590 2 + 167.03389 1708785 23 + 205.08603 371475 5 + 223.09656 1411605 19 +//