Request merge of BfG Spectra to MassBank dev

BAFG/MSBNK-BAFG-CSL2310241.txt

@@ -0,0 +1,48 @@
+ACCESSION: MSBNK-BAFG-CSL2310241
+RECORD_TITLE: (2-dodecanoylamino-ethyl)-dimethyl-tetradecyl-ammonium; LC-ESI-QTOF; MS2; 110 V
+DATE: 2023.10.24
+AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
+LICENSE: dl-de/by-2-0
+COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
+COMMENT: CONFIDENCE Reference Standard (Level 1)
+COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
+COMMENT: Acquisition method: 10.1002/rcm.8541
+CH$NAME: (2-dodecanoylamino-ethyl)-dimethyl-tetradecyl-ammonium
+CH$COMPOUND_CLASS: Industrial_process
+CH$FORMULA: C30H63N2O
+CH$EXACT_MASS: 467.4935
+CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC
+CH$IUPAC: InChI=1S/C30H62N2O/c1-5-7-9-11-13-15-16-17-19-21-23-25-28-32(3,4)29-27-31-30(33)26-24-22-20-18-14-12-10-8-6-2/h5-29H2,1-4H3/p+1
+CH$LINK: CAS 114622-57-0
+CH$LINK: INCHIKEY FFBIRENCNBBTSF-UHFFFAOYSA-O
+AC$INSTRUMENT: TripleTOF 5600 SCIEX
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE CID
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
+AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
+AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 15.384 min
+AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
+MS$FOCUSED_ION: PRECURSOR_M/Z 467.4935
+MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
+MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
+MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
+PK$SPLASH: splash10-052g-9000000000-57b036757b359619d355
+PK$NUM_PEAK: 10
+PK$PEAK: m/z int. rel.int.
+  44.0579 9.1 999
+  55.0603 2 219
+  57.0748 6.7 735
+  67.0579 1.4 153
+  71.09 0.6 65
+  79.0556 0.6 65
+  85.0544 2.6 285
+  95.0859 0.6 65
+  98.0601 8.1 889
+  226.2166 0.8 87
+//
+

BAFG/MSBNK-BAFG-CSL23102410.txt

@@ -0,0 +1,41 @@
+ACCESSION: MSBNK-BAFG-CSL23102410
+RECORD_TITLE: (2-dodecanoylamino-ethyl)-dimethyl-tetradecyl-ammonium; LC-ESI-QTOF; MS2; 30 V
+DATE: 2023.10.24
+AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
+LICENSE: dl-de/by-2-0
+COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
+COMMENT: CONFIDENCE Reference Standard (Level 1)
+COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
+COMMENT: Acquisition method: 10.1002/rcm.8541
+CH$NAME: (2-dodecanoylamino-ethyl)-dimethyl-tetradecyl-ammonium
+CH$COMPOUND_CLASS: Industrial_process
+CH$FORMULA: C30H63N2O
+CH$EXACT_MASS: 467.4935
+CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC
+CH$IUPAC: InChI=1S/C30H62N2O/c1-5-7-9-11-13-15-16-17-19-21-23-25-28-32(3,4)29-27-31-30(33)26-24-22-20-18-14-12-10-8-6-2/h5-29H2,1-4H3/p+1
+CH$LINK: CAS 114622-57-0
+CH$LINK: INCHIKEY FFBIRENCNBBTSF-UHFFFAOYSA-O
+AC$INSTRUMENT: TripleTOF 5600 SCIEX
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE CID
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
+AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
+AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 15.384 min
+AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
+MS$FOCUSED_ION: PRECURSOR_M/Z 467.4935
+MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
+MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
+MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
+PK$SPLASH: splash10-00ou-0090200000-339d68f18839aa7c2007
+PK$NUM_PEAK: 3
+PK$PEAK: m/z int. rel.int.
+  226.2163 823.3 999
+  242.284 638.4 774
+  467.4943 418 507
+//
+

BAFG/MSBNK-BAFG-CSL231024100.txt

@@ -0,0 +1,41 @@
+ACCESSION: MSBNK-BAFG-CSL231024100
+RECORD_TITLE: Benzyl-dimethyl-octylammonium; LC-ESI-QTOF; MS2; 50 V
+DATE: 2023.10.24
+AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
+LICENSE: dl-de/by-2-0
+COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
+COMMENT: CONFIDENCE Reference Standard (Level 1)
+COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
+COMMENT: Acquisition method: 10.1002/rcm.8541
+CH$NAME: Benzyl-dimethyl-octylammonium
+CH$COMPOUND_CLASS: Industrial_process
+CH$FORMULA: C17H30N
+CH$EXACT_MASS: 248.2373
+CH$SMILES: CCCCCCCC[N+](C)(C)Cc1ccccc1
+CH$IUPAC: InChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1
+CH$LINK: CAS 46917-11-7
+CH$LINK: INCHIKEY SHFLYPPECXRCFO-UHFFFAOYSA-N
+AC$INSTRUMENT: TripleTOF 5600 SCIEX
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE CID
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
+AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
+AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 9.034 min
+AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
+MS$FOCUSED_ION: PRECURSOR_M/Z 248.2373
+MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
+MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
+MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
+PK$SPLASH: splash10-0006-9000000000-3affc41ce068795fe7b7
+PK$NUM_PEAK: 3
+PK$PEAK: m/z int. rel.int.
+  58.0708 49.3 120
+  65.0434 42.2 102
+  91.0563 410.1 999
+//
+

BAFG/MSBNK-BAFG-CSL2310241000.txt

@@ -0,0 +1,86 @@
+ACCESSION: MSBNK-BAFG-CSL2310241000
+RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 130 V
+DATE: 2023.10.24
+AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
+LICENSE: dl-de/by-2-0
+COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
+COMMENT: CONFIDENCE Reference Standard (Level 1)
+COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
+COMMENT: Acquisition method: 10.1002/rcm.8541
+CH$NAME: Nilotinib
+CH$COMPOUND_CLASS: Pharmaceutical
+CH$FORMULA: C28H22F3N7O
+CH$EXACT_MASS: 529.1838
+CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F
+CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
+CH$LINK: CAS 641571-10-0
+CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N
+AC$INSTRUMENT: TripleTOF 5600 SCIEX
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE CID
+AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
+AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
+AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 8.404 min
+AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
+MS$FOCUSED_ION: PRECURSOR_M/Z 528.1765
+MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
+MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
+MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
+PK$SPLASH: splash10-009x-6900000000-306b133ea9ceae58a7e4
+PK$NUM_PEAK: 48
+PK$PEAK: m/z int. rel.int.
+  41.0179 0.3 333
+  41.0363 0.1 111
+  42.002 0.8 888
+  50.0068 0.1 111
+  52.0233 0.1 111
+  65.0171 0.3 333
+  67.0303 0.1 111
+  74.0032 0.1 111
+  78.0335 0.1 111
+  78.0435 0.1 111
+  79.0299 0.2 222
+  81.0463 0.9 999
+  81.0642 0.2 222
+  88.0189 0.1 111
+  92.0247 0.1 111
+  98.0039 0.2 222
+  103.0304 0 0
+  112.0067 0.2 222
+  116.0571 0.1 111
+  118.0133 0.1 111
+  125.0216 0.1 111
+  129.0588 0.2 222
+  130.0627 0.2 222
+  136.0093 0.2 222
+  139.0325 0.1 111
+  151.0275 0.1 111
+  152.0318 0.1 111
+  153.0437 0.1 111
+  153.0553 0.1 111
+  155.0412 0.3 333
+  156.0113 0.1 111
+  157.0229 0.2 222
+  158.0128 0.1 111
+  158.0316 0.1 111
+  163.0408 0.1 111
+  164.0215 0.1 111
+  171.0374 0.3 333
+  171.0673 0.3 333
+  173.0536 0.1 111
+  177.0245 0.6 666
+  178.0396 0.2 222
+  180.0561 0.1 111
+  183.0191 0.1 111
+  185.0318 0.2 222
+  193.0621 0.2 222
+  198.0289 0.5 555
+  211.0178 0.2 222
+  214.0428 0 0
+//
+

BAFG/MSBNK-BAFG-CSL23102410000.txt

@@ -0,0 +1,75 @@
+ACCESSION: MSBNK-BAFG-CSL23102410000
+RECORD_TITLE: Doxycycline; LC-ESI-QTOF; MS2; 120 V
+DATE: 2023.10.24
+AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
+LICENSE: dl-de/by-2-0
+COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
+COMMENT: CONFIDENCE Reference Standard (Level 1)
+COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
+COMMENT: Acquisition method: 10.1002/rcm.8541
+CH$NAME: Doxycycline
+CH$COMPOUND_CLASS: Antimicrobial; Pharmaceutical
+CH$FORMULA: C22H24N2O8
+CH$EXACT_MASS: 444.1533
+CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O
+CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)
+CH$LINK: CAS 564-25-0
+CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N
+AC$INSTRUMENT: TripleTOF 5600 SCIEX
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE CID
+AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
+AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
+AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
+AC$CHROMATOGRAPHY: RETENTION_TIME 6.499 min
+AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
+MS$FOCUSED_ION: PRECURSOR_M/Z 445.1605
+MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
+MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
+MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
+PK$SPLASH: splash10-0gdi-0900000000-7e34bc6ffe6aed198e62
+PK$NUM_PEAK: 37
+PK$PEAK: m/z int. rel.int.
+  58.0776 0.4 74
+  69.0033 0.8 148
+  70.0731 0.5 92
+  77.0437 1.8 333
+  89.0448 0.5 92
+  91.0591 1 185
+  102.0499 0.5 92
+  103.0569 0.5 92
+  114.054 0.5 92
+  115.0581 5.3 980
+  116.0655 0.7 129
+  126.0469 1 185
+  127.0547 4.7 869
+  128.0635 3.2 592
+  129.0709 0.7 129
+  131.0519 1 185
+  132.0606 0.6 111
+  139.0552 5.1 943
+  140.0652 2 370
+  141.0723 1.4 259
+  144.0607 1.1 203
+  150.0462 1 185
+  151.0574 2.2 407
+  152.0632 5.1 943
+  153.0707 1.1 203
+  163.055 1.6 296
+  164.064 2.1 388
+  165.0696 5.4 999
+  168.058 3 554
+  169.0659 0.6 111
+  176.062 2.1 388
+  177.0666 0.5 92
+  178.0782 1 185
+  180.0585 0.7 129
+  181.0651 1.2 222
+  189.0699 2.1 388
+  197.0635 0.7 129
+//
+