MassBank Record: AU106402

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Mebendazole; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU106402
RECORD_TITLE: Mebendazole; 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 1064

CH$NAME: Mebendazole CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H13N3O3 CH$EXACT_MASS: 295.0956913 CH$SMILES: COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: CHEBI 6704 CH$LINK: KEGG D00368 CH$LINK: PUBCHEM CID:4030 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3890 CH$LINK: COMPTOX DTXSID4040682
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 8.1 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$FOCUSED_ION: BASE_PEAK 296.1026 MS$FOCUSED_ION: PRECURSOR_M/Z 296.103 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$SPLASH: splash10-03dj-0090000000-def7f96fcfca0339b3d1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 264.0767 C15H10N3O2+ 1 264.0768 -0.05 265.0806 C14[13]CH10N3O2+ 1 265.0807 -0.24 266.0827 C16H12NO3+ 2 266.0812 5.86 296.1031 C16H14N3O3+ 1 296.103 0.49 297.107 C15[13]CH14N3O3+ 1 297.1069 0.29 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 264.0767 29748 999 265.0806 3600 120 266.0827 440 14 296.1031 15232 511 297.107 2472 83 //