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MassBank Record: AU111304

Omeprazole; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

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

ACCESSION: AU111304
RECORD_TITLE: Omeprazole; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1113

CH$NAME: Omeprazole
CH$NAME: 6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H19N3O3S
CH$EXACT_MASS: 345.1147125
CH$SMILES: Cc1cnc(c(c1OC)C)CS(=O)c2[nH]c3ccc(cc3n2)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$LINK: CHEBI 7772
CH$LINK: KEGG D00455
CH$LINK: PUBCHEM CID:4594
CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4433
CH$LINK: COMPTOX DTXSID6021080

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 376.1469
MS$FOCUSED_ION: PRECURSOR_M/Z 346.122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2

PK$SPLASH: splash10-000i-0900000000-eefbf9686f0313da581e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.081 C8H10N+ 6 120.0808 1.62
  121.088 H15N3O2S+ 6 121.0879 0.72
  122.0955 H16N3O2S+ 6 122.0958 -2.54
  134.0477 C7H6N2O+ 2 134.0475 1.87
  136.0752 H14N3O3S+ 4 136.075 0.93
  137.0786 C7[13]CH10NO+ 1 137.0796 -7.08
  149.0704 C8H9N2O+ 2 149.0709 -3.34
  150.0904 CH16N3O3S+ 4 150.0907 -1.95
  151.0986 CH17N3O3S+ 4 151.0985 0.32
  152.0159 C7H6NOS+ 4 152.0165 -3.69
  152.1022 C4H14N3O3+ 4 152.103 -5.36
  165.0241 C8H7NOS+ 4 165.0243 -1.14
  166.0309 C8H8NOS+ 5 166.0321 -7.45
  166.0861 C9H12NO2+ 3 166.0863 -1.09
  168.1007 C9H14NO2+ 3 168.1019 -6.98
  179.0274 C8H7N2OS+ 3 179.0274 0.18
  180.0472 C9H10NOS+ 5 180.0478 -2.9
  181.0548 C9H11NOS+ 5 181.0556 -4.15
  182.0493 C8H10N2OS+ 3 182.0508 -8.19
  198.0585 C9H12NO2S+ 3 198.0583 0.87
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  120.081 976 46
  121.088 1888 89
  122.0955 892 42
  134.0477 400 18
  136.0752 21140 999
  137.0786 1100 51
  149.0704 1900 89
  150.0904 4508 213
  151.0986 5636 266
  152.0159 604 28
  152.1022 516 24
  165.0241 668 31
  166.0309 420 19
  166.0861 368 17
  168.1007 992 46
  179.0274 1416 66
  180.0472 8104 382
  181.0548 2304 108
  182.0493 436 20
  198.0585 3148 148
//

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