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
//