MassBank Record: MSBNK-BAFG-CSL2311109074
ACCESSION: MSBNK-BAFG-CSL2311109074
RECORD_TITLE: Omeprazole; LC-ESI-QTOF; MS2; 100 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$NAME: Omeprazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C17H19N3O3S
CH$EXACT_MASS: 345.1147
CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C
CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
CH$LINK: CAS
73590-58-6
CH$LINK: INCHIKEY
SUBDBMMJDZJVOS-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 6.462 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 346.122
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: splash10-0adi-3900000000-2a7e527e54baa6fad13e
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
42.0486 1.3 18
53.0475 2.6 36
65.0448 8.4 119
66.0527 3 42
67.047 0.9 12
67.0599 5 70
77.0435 32.5 460
78.0374 4.6 65
79.0585 27.4 388
80.0542 6 85
81.0715 4.4 62
81.9905 1.2 17
91.057 7.7 109
92.0521 16.2 229
93.061 16.7 236
94.0667 5.3 75
103.0571 1.6 22
104.0499 3.4 48
105.0552 4 56
106.0657 46.6 660
107.0741 15.7 222
108.0817 70.5 999
108.9983 5.4 76
110.0069 1.8 25
117.0557 1.1 15
118.0652 2.4 34
119.0731 1.4 19
120.0814 53.3 755
121.0892 23.3 330
122.0972 38.5 545
123.0135 1.3 18
134.0034 1 14
134.0482 6.2 87
134.0987 1 14
136.0209 7 99
136.0763 36.5 517
136.9933 1.2 17
137.0286 1.9 26
138.0359 0.8 11
149.0703 0.8 11
150.0376 0.9 12
150.0919 11.6 164
152.0159 1.7 24
164.0171 3.7 52
165.0254 7.8 110
166.0321 4.8 68
180.0499 2.8 39
//
system version 2.2.6-SNAPSHOT