MassBank Record: MSBNK-Waters-WA002653
ACCESSION: MSBNK-Waters-WA002653
RECORD_TITLE: Omeprazole; LC-ESI-Q; MS; POS; 60 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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0fe0-0900000000-e0a9180ce3eb5094f4ac
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
105 12 12
106 106 106
107 20 20
108 196 196
109 16 16
118 74 74
120 294 294
121 251 251
122 161 161
123 24 24
134 59 59
136 999 999
137 94 94
138 12 12
150 247 247
151 110 110
152 149 149
153 12 12
154 12 12
165 67 67
166 63 63
167 12 12
168 78 78
179 102 102
180 227 227
181 71 71
190 39 39
191 31 31
198 78 78
220 12 12
368 35 35
384 31 31
//