MassBank Record: MSBNK-Waters-WA002652
ACCESSION: MSBNK-Waters-WA002652
RECORD_TITLE: Omeprazole; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-05g0-0900000000-0800d8647ba9a87e58d7
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
103 27 27
104 20 20
105 31 31
106 639 639
107 129 129
108 964 964
109 133 133
110 43 43
117 12 12
118 208 208
120 709 709
121 447 447
122 584 584
123 90 90
124 31 31
134 55 55
136 999 999
137 196 196
138 31 31
150 212 212
151 39 39
152 349 349
153 24 24
154 20 20
164 31 31
165 243 243
166 165 165
167 31 31
168 35 35
179 51 51
180 239 239
181 55 55
190 59 59
198 24 24
201 12 12
218 16 16
220 16 16
368 35 35
384 51 51
//