MassBank Record: AU106202

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Fenbendazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU106202
RECORD_TITLE: Fenbendazole; 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 1062

CH$NAME: Fenbendazole CH$NAME: methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H13N3O2S CH$EXACT_MASS: 299.0728477 CH$SMILES: CO/C(=N/c1[nH]c2cc(ccc2n1)Sc3ccccc3)/O CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: CHEBI 77092 CH$LINK: KEGG D04140 CH$LINK: PUBCHEM CID:3334 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3217 CH$LINK: COMPTOX DTXSID0040672
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 10.2 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$FOCUSED_ION: BASE_PEAK 300.0798 MS$FOCUSED_ION: PRECURSOR_M/Z 300.0801 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$SPLASH: splash10-0gb9-0095000000-aaa3ee589638ab95694b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 159.0428 C8H5N3O+ 4 159.0427 0.49 268.054 C14H10N3OS+ 1 268.0539 0.16 269.0571 C13[13]CH10N3OS+ 1 269.0578 -2.61 270.051 C14H10N3O[34]S+ 1 270.0503 2.93 300.0801 C15H14N3O2S+ 1 300.0801 -0.08 301.0829 C14[13]CH14N3O2S+ 1 301.084 -3.65 302.0822 C15H14N3O2[34]S+ 1 302.0765 18.99 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 159.0428 884 11 268.054 74316 999 269.0571 7944 106 270.051 2400 32 300.0801 41348 555 301.0829 5496 73 302.0822 1112 14 //