MassBank Record: WA002654



 Omeprazole; LC-ESI-Q; MS; POS; 45 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Omeprazole CH$COMPOUND_CLASS: N/A CH$FORMULA: C17H19N3O3S CH$EXACT_MASS: 345.11471 CH$SMILES: COc(c3)cc(n1)c(c3)nc1S(=O)Cc(n2)c(C)c(OC)c(C)c2 CH$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$LINK: CAS 73590-58-6
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 14.190 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$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 16 118 35 35 120 478 478 121 86 86 122 67 67 123 20 20 134 27 27 136 999 999 137 86 86 150 364 364 151 486 486 152 82 82 165 16 16 166 98 98 167 24 24 168 568 568 169 59 59 179 204 204 180 400 400 181 102 102 190 31 31 191 90 90 192 12 12 198 650 650 199 74 74 200 35 35 201 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 //