MassBank Record: MSBNK-Waters-WA002655
ACCESSION: MSBNK-Waters-WA002655
RECORD_TITLE: Omeprazole; LC-ESI-Q; MS; POS; 30 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 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-00kb-0900000000-5c3ecb0a8e960d1185dd
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
120 86 86
136 47 47
149 39 39
150 165 165
151 172 172
152 20 20
166 67 67
168 611 611
169 67 67
179 51 51
180 74 74
181 16 16
191 47 47
198 999 999
199 98 98
200 63 63
298 16 16
346 71 71
347 16 16
368 39 39
384 63 63
//