MassBank Record: MSBNK-Waters-WA002654
ACCESSION: MSBNK-Waters-WA002654
RECORD_TITLE: Omeprazole; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Omeprazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H19N3O3S
CH$EXACT_MASS: 345.11471
CH$SMILES: CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
CH$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
CH$LINK: COMPTOX
DTXSID6021080
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 14.190 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0fsa-0900000000-e273d1f79a4ca3c97533
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
106 16 16
108 16 16
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121 86 86
122 67 67
123 20 20
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136 999 999
137 86 86
150 364 364
151 486 486
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201 12 12
220 12 12
236 12 12
298 43 43
314 16 16
346 20 20
368 82 82
369 16 16
384 74 74
//