ACCESSION: MSBNK-Eawag-EQ366804
RECORD_TITLE: Mebendazole; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-08fr-1690000000-247931854b864e77c00e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -2.63
  51.0228 C4H3+ 1 51.0229 -2.28
  53.0386 C4H5+ 1 53.0386 1.01
  55.0179 C3H3O+ 1 55.0178 0.16
  77.0385 C6H5+ 1 77.0386 -0.73
  81.0335 C5H5O+ 1 81.0335 0.48
  94.0413 C6H6O+ 1 94.0413 0.15
  95.0492 C6H7O+ 1 95.0491 0.62
  105.0336 C7H5O+ 1 105.0335 0.66
  105.0447 C6H5N2+ 1 105.0447 0.24
  130.04 C7H4N3+ 1 130.04 0.05
  159.0425 C8H5N3O+ 1 159.0427 -1.28
  160.0506 C8H6N3O+ 1 160.0505 0.14
  166.0651 C12H8N+ 1 166.0651 0.15
  167.073 C12H9N+ 1 167.073 0.59
  186.0299 C9H4N3O2+ 1 186.0298 0.52
  186.0411 C8H4N5O+ 1 186.041 0.18
  191.0327 C8H5N3O3+ 1 191.0325 0.88
  208.087 C13H10N3+ 1 208.0869 0.32
  236.082 C14H10N3O+ 1 236.0818 0.47
  246.0669 C15H8N3O+ 1 246.0662 3.1
  264.0769 C15H10N3O2+ 1 264.0768 0.52
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  50.015 744819.9 1
  51.0228 881607.8 1
  53.0386 11248351 20
  55.0179 857245.1 1
  77.0385 23460904 42
  81.0335 998956.8 1
  94.0413 553593.4 1
  95.0492 32716672 59
  105.0336 324904384 587
  105.0447 20484018 37
  130.04 617994.8 1
  159.0425 2992356.5 5
  160.0506 4185211.2 7
  166.0651 1387528.8 2
  167.073 674092.8 1
  186.0299 20865644 37
  186.0411 5273005.5 9
  191.0327 602820.2 1
  208.087 3858721.5 6
  236.082 4138728.5 7
  246.0669 1026212.6 1
  264.0769 552687936 999
//