MassBank Record: AU106302

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Flubendazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU106302
RECORD_TITLE: Flubendazole; 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 1063

CH$NAME: Flubendazole CH$NAME: methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H12FN3O3 CH$EXACT_MASS: 313.0862695 CH$SMILES: COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)c3ccc(cc3)F CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: CHEBI 77095 CH$LINK: KEGG D04200 CH$LINK: PUBCHEM CID:35802 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 32932 CH$LINK: COMPTOX DTXSID8023058
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 8.5 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$FOCUSED_ION: BASE_PEAK 314.0931 MS$FOCUSED_ION: PRECURSOR_M/Z 314.0935 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$SPLASH: splash10-01q9-0096000000-b7bc88e41f073dddd1fc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 282.0669 C15H9FN3O2+ 2 282.0673 -1.68 283.0696 C14[13]CH9FN3O2+ 1 283.0712 -5.63 284.0744 C16H11FNO3+ 2 284.0717 9.41 314.0935 C16H13FN3O3+ 1 314.0935 -0.08 315.0957 C15[13]CH13FN3O3+ 1 315.0974 -5.66 316.097 C15H13FN4O3+ 2 316.0966 1.19 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 282.0669 29708 999 283.0696 3296 110 284.0744 632 21 314.0935 19356 650 315.0957 2988 100 316.097 516 17 //