MassBank Record: MSBNK-BAFG-CSL2311107030
ACCESSION: MSBNK-BAFG-CSL2311107030
RECORD_TITLE: Omeprazole 4-desmethylthioether; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
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$NAME: Omeprazole 4-desmethylthioether
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical
CH$FORMULA: C16H17N3O2S
CH$EXACT_MASS: 315.1041
CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC
CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19)
CH$LINK: CAS
103876-98-8
CH$LINK: INCHIKEY
LVUFHVGKGMRSQW-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
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 6.17 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 316.1114
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: splash10-05n0-0900000000-280dd31aa29931b42218
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
65.0425 0.6 13
67.058 1.6 35
77.0421 0.8 17
79.0564 1.6 35
80.0514 0.7 15
81.0726 1.7 37
91.0558 3 65
93.0592 5.1 111
94.0662 4.9 107
95.0526 0.5 10
96.0822 1.8 39
106.053 4 87
107.0718 1.2 26
108.0814 23.2 509
109.0643 1.4 30
109.0885 5.4 118
117.0576 0.8 17
118.0652 1.3 28
122.0601 3.5 76
123.068 1.4 30
124.0767 2.2 48
134.0477 21.3 467
135.0672 0.6 13
136.0767 38.2 838
137.0181 1 21
137.0835 15.8 346
137.1138 0.5 10
140.0519 4.9 107
148.0655 1 21
148.0735 0.5 10
149.0711 25.4 557
149.1025 0.5 10
150.037 0.8 17
165.013 1 21
166.0317 4.8 105
167.0406 1.5 32
168.0484 45.5 999
180.033 1.1 24
181.0432 1.9 41
240.1131 5.2 114
240.1331 0.6 13
267.1012 0.6 13
268.11 7.8 171
283.1338 0.7 15
284.0868 1.2 26
//