MassBank Record: MSBNK-BAFG-CSL2311107039
ACCESSION: MSBNK-BAFG-CSL2311107039
RECORD_TITLE: Omeprazole 4-desmethylthioether; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-014s-0900000000-b494f840fbd060b277e5
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
67.0599 1.1 12
79.0576 1.2 13
81.0731 1.9 21
91.0547 1.9 21
93.057 1.9 21
94.0658 2 22
96.0803 0.9 10
106.051 1.6 18
107.0736 0.9 10
108.0807 14.3 161
109.0895 3.5 39
118.0644 1.1 12
122.0587 2.2 24
124.0762 1.2 13
134.0469 14.3 161
136.0755 67.1 760
137.0836 31 351
140.0531 2.7 30
149.0705 57.8 654
166.0307 2.7 30
167.0383 1 11
168.0476 88.2 999
180.0331 1.1 12
181.0418 3.4 38
240.1114 2 22
267.1004 1.6 18
268.1076 14.4 163
282.1235 1.7 19
283.1308 9.5 107
284.0861 1.6 18
316.116 1.3 14
//
system version 2.2.6-SNAPSHOT