MassBank Record: MSBNK-BAFG-CSL2311107045
ACCESSION: MSBNK-BAFG-CSL2311107045
RECORD_TITLE: Omeprazole 4-desmethylthioether; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-054o-9400000000-1f48faf4048fd3cfe4f2
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
42.0428 0.6 73
43.0297 0.5 60
51.0294 0.8 97
52.0357 0.6 73
53.0448 0.6 73
65.0429 3.5 426
66.0503 1.2 146
67.0463 0.5 60
67.0562 1.4 170
77.0411 3.2 389
77.0524 0.9 109
77.0753 0.4 48
78.0369 1.1 134
79.0448 3.6 438
79.0572 1.6 194
80.0523 2.4 292
81.0596 0.5 60
81.0696 0.7 85
91.0541 1.3 158
92.0505 2.3 280
93.058 6.3 767
94.0663 5.7 694
105.0462 1 121
106.0511 5 609
107.0727 0.8 97
108.0426 0.5 60
108.0807 8.2 999
109.0505 0.6 73
110.0049 0.4 48
122.0599 0.6 73
134.0469 0.9 109
134.0597 0.5 60
136.0758 0.9 109
137.0171 1 121
166.0329 1.1 134
//