MassBank Record: AU106404

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Mebendazole; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU106404
RECORD_TITLE: Mebendazole; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 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$FOCUSED_ION: BASE_PEAK 296.1038 MS$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$SPLASH: splash10-03di-0090000000-b87560a141b5b3d74454 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 159.0429 C8H5N3O+ 2 159.0427 1.2 160.0515 C10H8O2+ 2 160.0519 -2.17 186.0295 C9H4N3O2+ 3 186.0298 -1.48 236.0826 C16H12O2+ 2 236.0832 -2.59 264.0775 C15H10N3O2+ 1 264.0768 2.79 265.0804 C14[13]CH10N3O2+ 1 265.0807 -1.06 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 159.0429 332 14 160.0515 480 20 186.0295 888 38 236.0826 328 14 264.0775 23212 999 265.0804 2952 127 //