MassBank Record: AU106205

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Fenbendazole; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU106205
RECORD_TITLE: Fenbendazole; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 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$FOCUSED_ION: BASE_PEAK 300.0799 MS$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$SPLASH: splash10-0a4i-0900000000-1a2be36ab88deab8ea4b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 122.0045 C6H4NS+ 3 122.0059 -11.84 131.0472 C7H5N3+ 3 131.0478 -4.61 132.0498 C6[13]CH5N3+ 1 132.0517 -14.39 159.0419 C8H5N3O+ 4 159.0427 -5.4 160.0452 C7[13]CH5N3O+ 1 160.0466 -9.12 163.0187 C12H3O+ 4 163.0178 5.4 164.0277 C7H6N3S+ 4 164.0277 0.17 171.0246 C11H7S+ 5 171.0263 -9.68 190.0061 C8H4N3OS+ 4 190.007 -4.55 191.0138 C8H5N3OS+ 4 191.0148 -5.16 192.0166 C11H2N3O+ 5 192.0192 -13.48 198.0368 C12H8NS+ 5 198.0372 -2.18 199.0433 C15H5N+ 5 199.0417 8.17 225.0489 C13H9N2S+ 3 225.0481 3.55 226.0558 C13H10N2S+ 3 226.0559 -0.69 240.0596 C13H10N3S+ 2 240.059 2.38 268.0543 C14H10N3OS+ 1 268.0539 1.61 269.0573 C14H11N3OS+ 2 269.0617 -16.37 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 122.0045 1172 16 131.0472 14296 197 132.0498 924 12 159.0419 72360 999 160.0452 4488 61 163.0187 392 5 164.0277 520 7 171.0246 948 13 190.0061 5792 79 191.0138 3064 42 192.0166 392 5 198.0368 988 13 199.0433 744 10 225.0489 1200 16 226.0558 760 10 240.0596 728 10 268.0543 3908 53 269.0573 584 8 //