MassBank Record: MSBNK-BAFG-CSL2311109071
ACCESSION: MSBNK-BAFG-CSL2311109071
RECORD_TITLE: Omeprazole; 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$NAME: Omeprazole
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 6.462 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-5900000000-227a7b909ddf170541e0
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
42.0449 1.5 32
52.037 0.5 10
53.0468 2.8 60
65.0451 11.8 254
66.0531 3.9 84
67.047 2 43
67.0594 5.7 122
68.0575 0.9 19
68.9837 0.9 19
77.0435 36.1 778
78.0383 4.8 103
79.0583 26.3 567
80.0539 7.2 155
81.0738 3.4 73
81.9897 1.6 34
82.9888 0.7 15
82.9998 0.5 10
91.0561 10 215
92.0525 17.2 371
93.061 17.6 379
94.0677 5 107
103.0558 1.7 36
104.0504 3.5 75
105.0531 4.9 105
106.0662 40 863
107.074 14.7 317
108.0821 46.3 999
108.999 4.4 94
110.0075 2.3 49
111.0262 0.6 12
117.0558 1.1 23
118.0643 2.7 58
119.0734 1.2 25
120.0817 45.9 990
121.0884 14.1 304
122.0089 0.8 17
122.0974 28.8 621
123.0139 1.4 30
134.0076 0.5 10
134.0508 2.7 58
134.0948 0.9 19
135.059 0.6 12
136.0217 17.2 371
136.0766 15.2 327
136.9936 0.8 17
137.0299 1.4 30
138.0397 0.7 15
150.0355 0.6 12
150.0911 6.1 131
152.0178 0.9 19
164.0174 1.8 38
165.0245 4.5 97
166.0319 1.8 38
168.0696 0.7 15
180.051 0.8 17
//