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MassBank Record: WA002654

Omeprazole; LC-ESI-Q; MS; POS; 45 V

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

ACCESSION: WA002654
RECORD_TITLE: Omeprazole; LC-ESI-Q; MS; POS; 45 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 45 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0fsa-0900000000-e273d1f79a4ca3c97533
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  106 16 16
  108 16 16
  118 35 35
  120 478 478
  121 86 86
  122 67 67
  123 20 20
  134 27 27
  136 999 999
  137 86 86
  150 364 364
  151 486 486
  152 82 82
  165 16 16
  166 98 98
  167 24 24
  168 568 568
  169 59 59
  179 204 204
  180 400 400
  181 102 102
  190 31 31
  191 90 90
  192 12 12
  198 650 650
  199 74 74
  200 35 35
  201 12 12
  220 12 12
  236 12 12
  298 43 43
  314 16 16
  346 20 20
  368 82 82
  369 16 16
  384 74 74
//

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