MassBank Record: AU106502

Home Search Record Index Data Privacy Imprint


Oxfendazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU106502
RECORD_TITLE: Oxfendazole; LC-ESI-QTOF; MS2; CE: 20 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 1065

CH$NAME: Oxfendazole CH$NAME: methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H13N3O3S CH$EXACT_MASS: 315.0677623 CH$SMILES: COC(=O)Nc1[nH]c2ccc(cc2n1)S(=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: CHEBI 35812 CH$LINK: KEGG D05291 CH$LINK: PUBCHEM CID:40854 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 37316 CH$LINK: COMPTOX DTXSID9044112
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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 6.5 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$FOCUSED_ION: BASE_PEAK 238.1072 MS$FOCUSED_ION: PRECURSOR_M/Z 316.075 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$SPLASH: splash10-014i-0569000000-1ffed3cf65a96a10e68b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 125.0054 C6H5OS+ 4 125.0056 -1.18 159.0419 C8H5N3O+ 4 159.0427 -4.84 191.0323 C8H5N3O3+ 4 191.0325 -1.53 191.0685 C9H9N3O2+ 6 191.0689 -2.17 192.0728 C8[13]CH9N3O2+ 1 192.0728 -0.2 207.0653 C9H9N3O3+ 5 207.0638 6.94 223.0592 C15H11S+ 4 223.0576 6.99 239.0362 C9H9N3O3S+ 5 239.0359 1.11 284.0488 C14H10N3O2S+ 2 284.0488 -0.04 285.0526 C13[13]CH10N3O2S+ 1 285.0527 -0.32 299.0726 C15H13N3O2S+ 1 299.0723 0.96 300.0768 C15H14N3O2S+ 1 300.0801 -11.24 316.075 C15H14N3O3S+ 1 316.075 -0.12 317.0795 C14[13]CH14N3O3S+ 1 317.0789 1.7 318.0726 C14H14N4O3S+ 3 318.0781 -17.42 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 125.0054 376 20 159.0419 1924 103 191.0323 588 31 191.0685 10144 547 192.0728 840 45 207.0653 484 26 223.0592 1548 83 239.0362 1580 85 284.0488 8304 447 285.0526 1056 56 299.0726 2772 149 300.0768 516 27 316.075 18524 999 317.0795 2808 151 318.0726 852 45 //