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MassBank Record: WA002653

Omeprazole; LC-ESI-Q; MS; POS; 60 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
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  150 247 247
  151 110 110
  152 149 149
  153 12 12
  154 12 12
  165 67 67
  166 63 63
  167 12 12
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  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
//

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