MassBank Record: AU106505

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Oxfendazole; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU106505
RECORD_TITLE: Oxfendazole; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$FOCUSED_ION: BASE_PEAK 238.1074 MS$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$SPLASH: splash10-0a4i-0920000000-107b63eb5ae48e71a66f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 118.0518 C7H6N2+ 4 118.0525 -6.32 131.0469 C7H5N3+ 5 131.0478 -6.92 132.0537 C4H8N2O3+ 4 132.0529 5.49 146.0708 C8H8N3+ 6 146.0713 -3.16 147.0432 C7H5N3O+ 4 147.0427 3.49 159.0421 C8H5N3O+ 4 159.0427 -3.8 160.0455 C7[13]CH5N3O+ 1 160.0466 -6.98 175.0364 C8H5N3O2+ 7 175.0376 -6.97 190.0058 C13H2O2+ 4 190.0049 4.65 191.0323 C8H5N3O3+ 5 191.0325 -1.17 191.0687 C9H9N3O2+ 6 191.0689 -1.05 198.0371 C12H8NS+ 7 198.0372 -0.71 199.0452 C12H9NS+ 7 199.045 1.14 207.01 C8H5N3O2S+ 5 207.0097 1.55 224.0407 C13H8N2S+ 6 224.0403 2.05 234.0665 C14H8N3O+ 4 234.0662 1.31 235.0734 C14H9N3O+ 3 235.074 -2.47 238.0421 C13H8N3S+ 5 238.0433 -5.04 239.051 C13H9N3S+ 5 239.0512 -0.57 240.0571 C10H12N2O3S+ 6 240.0563 3.15 266.0382 C14H8N3OS+ 1 266.0383 -0.38 267.0455 C14H9N3OS+ 1 267.0461 -2 268.0454 C15H10NO2S+ 2 268.0427 10.08 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 118.0518 352 11 131.0469 3872 129 132.0537 408 13 146.0708 500 16 147.0432 708 23 159.0421 29872 999 160.0455 2216 74 175.0364 812 27 190.0058 492 16 191.0323 5192 173 191.0687 820 27 198.0371 516 17 199.0452 416 13 207.01 1236 41 224.0407 308 10 234.0665 416 13 235.0734 792 26 238.0421 484 16 239.051 368 12 240.0571 320 10 266.0382 5432 181 267.0455 2392 79 268.0454 460 15 //