MassBank Record: AU111303

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Omeprazole; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU111303
RECORD_TITLE: Omeprazole; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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$FOCUSED_ION: BASE_PEAK 376.1471 MS$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$SPLASH: splash10-0uds-0900000000-f579fb74ac97c56dd3eb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 120.0798 H14N3O2S+ 6 120.0801 -2.81 121.0884 C8H11N+ 6 121.0886 -1.85 122.0957 H16N3O2S+ 6 122.0958 -0.56 134.048 C7H6N2O+ 2 134.0475 4.18 136.0751 H14N3O3S+ 4 136.075 0.18 137.0787 C7[13]CH10NO+ 1 137.0796 -6.55 149.0703 C8H9N2O+ 2 149.0709 -4.15 150.0915 C9H12NO+ 4 150.0913 1.11 151.0986 CH17N3O3S+ 4 151.0985 0.54 152.1029 C8[13]CH13NO+ 1 152.1031 -1.14 165.0235 C8H7NOS+ 4 165.0243 -4.54 168.1016 C9H14NO2+ 3 168.1019 -1.82 179.0267 C8H7N2OS+ 3 179.0274 -3.75 180.0474 C9H10NOS+ 5 180.0478 -1.73 198.058 C9H12NO2S+ 2 198.0583 -1.56 199.0615 C8[13]CH12NO2S+ 1 199.0622 -3.43 200.0586 C11H8N2O2+ 5 200.058 2.89 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 120.0798 316 22 121.0884 1416 100 122.0957 728 51 134.048 372 26 136.0751 14144 999 137.0787 924 65 149.0703 2288 161 150.0915 3184 224 151.0986 13152 928 152.1029 1104 77 165.0235 544 38 168.1016 2104 148 179.0267 1696 119 180.0474 8072 570 198.058 12212 862 199.0615 892 63 200.0586 340 24 //