MassBank Record: MSBNK-BAFG-CSL2311109081
ACCESSION: MSBNK-BAFG-CSL2311109081
RECORD_TITLE: Omeprazole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-05fr-2900000000-0fc51fbe3d4cdc07bc75
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
42.0463 1.8 21
53.0468 1.7 19
65.0449 7.5 88
66.0533 2.4 28
67.0594 6.3 74
77.0431 25.5 299
78.038 2.5 29
79.0582 26 305
80.0531 5.1 59
81.0741 4.5 52
81.9883 1.1 12
91.0565 7.8 91
92.0522 13.7 161
93.0606 14.8 173
94.0673 5.9 69
103.056 1.6 18
104.0502 3.6 42
105.0561 3.4 39
106.0657 45.8 538
107.0738 15.7 184
108.0821 85 999
108.9982 5.6 65
110.0066 2 23
111.0268 0.9 10
117.0569 1 11
118.0643 2 23
119.0747 1 11
120.0817 59.3 696
121.0894 40.2 472
122.0973 48.2 566
123.0152 1 11
134.0482 10.1 118
134.0971 1.5 17
135.0688 1 11
136.022 12.6 148
136.076 70.9 833
136.9943 2.5 29
137.03 3.1 36
138.0379 1.4 16
149.0735 2.2 25
150.039 0.9 10
150.0917 23.7 278
151.1009 0.9 10
152.0171 5.5 64
163.0476 1 11
164.0155 5.5 64
165.0244 17.4 204
166.033 11 129
180.0493 8.9 104
//