MassBank Record: AU106204

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Fenbendazole; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU106204
RECORD_TITLE: Fenbendazole; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 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$FOCUSED_ION: BASE_PEAK 300.0801 MS$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$SPLASH: splash10-0aor-0950000000-ca845f292ef10ba06084 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 122.0062 C6H4NS+ 4 122.0059 2.62 131.0471 C7H5N3+ 3 131.0478 -5.46 146.0694 C8H8N3+ 3 146.0713 -13.12 159.042 C8H5N3O+ 4 159.0427 -4.58 160.045 C7[13]CH5N3O+ 1 160.0466 -10.03 190.0065 C8H4N3OS+ 4 190.007 -2.26 191.0134 C9[13]CH6O2S+ 1 191.0122 6.43 198.0366 C12H8NS+ 5 198.0372 -2.93 225.0493 C13H9N2S+ 3 225.0481 5.55 226.0559 C13H10N2S+ 3 226.0559 0.04 240.0593 C13H10N3S+ 2 240.059 1.39 241.0692 C15H13OS+ 2 241.0682 4.12 268.0538 C14H10N3OS+ 1 268.0539 -0.23 269.058 C13[13]CH10N3OS+ 1 269.0578 0.84 270.0506 C14H10N3O[34]S+ 1 270.0503 1.23 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 122.0062 552 7 131.0471 3500 46 146.0694 432 5 159.042 75196 999 160.045 4748 63 190.0065 9156 121 191.0134 1564 20 198.0366 520 6 225.0493 552 7 226.0559 688 9 240.0593 848 11 241.0692 468 6 268.0538 47228 627 269.058 4652 61 270.0506 1148 15 //