ACCESSION: MSBNK-Eawag-EQ366803
RECORD_TITLE: Mebendazole; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3668

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)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3
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: PUBCHEM CID:4030
CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3890
CH$LINK: COMPTOX DTXSID4040682

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.1024
MS$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 1.9.6

PK$SPLASH: splash10-03di-0090000000-48e3d9d0c50eeb00e28a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.04
  95.0492 C6H7O+ 1 95.0491 1.04
  105.0336 C7H5O+ 1 105.0335 0.75
  159.0419 C8H5N3O+ 1 159.0427 -4.99
  186.03 C9H4N3O2+ 1 186.0298 1.33
  236.0814 C14H10N3O+ 1 236.0818 -1.77
  264.0769 C15H10N3O2+ 1 264.0768 0.52
  296.1033 C16H14N3O3+ 1 296.103 0.95
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  77.0386 3029317.2 2
  95.0492 1712120 1
  105.0336 52808644 51
  159.0419 1336337.6 1
  186.03 3447998.5 3
  236.0814 1033619.4 1
  264.0769 1032216832 999
  296.1033 18738538 18
//