ACCESSION: MSBNK-Eawag-EQ366859
RECORD_TITLE: Mebendazole; LC-ESI-QFT; MS2; CE: 180; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 7.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 262.0621
MS$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 1.9.6

PK$SPLASH: splash10-03xr-9600000000-ae4ce30813b2e793a7e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0037 C3N- 1 50.0036 0.55
  63.0115 C4HN- 1 63.0114 0.99
  64.0194 C4H2N- 1 64.0193 1.52
  65.0145 C3HN2- 1 65.0145 -0.18
  65.9986 C3NO- 1 65.9985 0.5
  74.0038 C5N- 1 74.0036 2.4
  86.0037 C6N- 1 86.0036 1.25
  87.0115 C6HN- 1 87.0114 0.37
  88.0067 C5N2- 1 88.0067 -0.07
  88.0194 C6H2N- 1 88.0193 0.99
  89.0142 C5HN2- 1 89.0145 -3.16
  101.0146 C6HN2- 1 101.0145 1.07
  113.0147 C7HN2- 1 113.0145 1.76
  115.0304 C7H3N2- 1 115.0302 1.9
  129.0334 C7H3N3- 1 129.0332 1.35
  156.0206 C8H2N3O- 1 156.0203 1.7
  157.0283 C8H3N3O- 1 157.0282 0.95
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0037 49593.8 187
  63.0115 4192.9 15
  64.0194 263722.8 999
  65.0145 18077.1 68
  65.9986 6145.9 23
  74.0038 52104.5 197
  86.0037 28364.7 107
  87.0115 17279.6 65
  88.0067 19408.4 73
  88.0194 109426.5 414
  89.0142 5076.8 19
  101.0146 5406.1 20
  113.0147 35996.4 136
  115.0304 224667.7 851
  129.0334 77886.1 295
  156.0206 79713.2 301
  157.0283 5003.4 18
//