MassBank Record: AU111301

Home Search Record Index Data Privacy Imprint


Omeprazole; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU111301
RECORD_TITLE: Omeprazole; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 237.1017 MS$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$SPLASH: splash10-0002-0901000000-189e81fb724041d50498 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 149.0702 C8H9N2O+ 2 149.0709 -5.18 151.0987 CH17N3O3S+ 4 151.0985 1.42 152.1018 C4H14N3O3+ 4 152.103 -7.38 166.0854 C9H12NO2+ 3 166.0863 -5.22 168.1017 C9H14NO2+ 3 168.1019 -0.95 179.0287 C8H7N2OS+ 3 179.0274 7.62 180.0477 C9H10NOS+ 4 180.0478 -0.5 198.058 C9H12NO2S+ 2 198.0583 -1.77 199.0611 C8[13]CH12NO2S+ 1 199.0622 -5.83 200.0556 C9H12NO2[34]S+ 1 200.0547 4.64 346.1221 C17H20N3O3S+ 1 346.122 0.37 347.1279 C16[13]CH20N3O3S+ 1 347.1259 5.66 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 149.0702 1812 53 151.0987 2584 75 152.1018 344 10 166.0854 388 11 168.1017 3184 93 179.0287 412 12 180.0477 372 10 198.058 33996 999 199.0611 2084 61 200.0556 968 28 346.1221 6324 185 347.1279 980 28 //