MassBank Record: SM853455



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

ACCESSION: SM853455
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 NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 9.737 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 262.0622 MS$FOCUSED_ION: PRECURSOR_M/Z 294.0884 MS$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: splash10-03di-0090000000-85dd5a77b566811c09d7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 157.0281 C8H3N3O- 1 157.0282 -0.4 262.0623 C15H8N3O2- 1 262.0622 0.54 294.0886 C16H12N3O3- 1 294.0884 0.7 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 157.0281 12791.4 16 262.0623 784133.4 999 294.0886 41202.8 52 //