MassBank Record: AU111304

Home Search Record Index Data Privacy Imprint


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) \n
metabolomics-usi visualisation

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 methanol:water 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 //