MassBank Record: SM853401



 Mebendazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM853401
RECORD_TITLE: Mebendazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8534

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$EXACT_MASS: 295.09569 CH$SMILES: COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c1ccccc1 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$LINK: CHEMSPIDER 3890
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.807 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.1027 MS$FOCUSED_ION: PRECURSOR_M/Z 296.103 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-03dj-0090000000-ff4e75f9a9b74480c8b5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0388 C4H5+ 1 53.0386 3.91 77.0386 C6H5+ 1 77.0386 0.12 95.0491 C6H7O+ 1 95.0491 -0.12 105.0335 C7H5O+ 1 105.0335 -0.17 159.0432 C8H5N3O+ 1 159.0427 3.34 160.0507 C8H6N3O+ 1 160.0505 0.77 186.0298 C9H4N3O2+ 1 186.0298 0.05 186.0411 C8H4N5O+ 1 186.041 0.28 208.087 C13H10N3+ 1 208.0869 0.39 236.0816 C14H10N3O+ 1 236.0818 -1 237.09 C14H11N3O+ 2 237.0897 1.54 264.0768 C15H10N3O2+ 1 264.0768 0.01 296.103 C16H14N3O3+ 1 296.103 0.19 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 53.0388 1667590.2 3 77.0386 3832538.8 8 95.0491 6242958 13 105.0335 74664888 164 159.0432 638409.7 1 160.0507 690408.6 1 186.0298 4815780.5 10 186.0411 516576.8 1 208.087 619761.1 1 236.0816 1107650.9 2 237.09 501991.2 1 264.0768 452767616 999 296.103 319187808 704 //