ACCESSION: MSBNK-Eawag-EQ366858
RECORD_TITLE: Mebendazole; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-016r-2900000000-7e5eb3a1870c7b34c142
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 0.35
  63.0114 C4HN- 1 63.0114 -0.12
  64.0194 C4H2N- 1 64.0193 1.68
  65.0146 C3HN2- 1 65.0145 0.59
  65.9986 C3NO- 1 65.9985 0.65
  74.0038 C5N- 1 74.0036 2.8
  86.0038 C6N- 1 86.0036 2.06
  87.0115 C6HN- 1 87.0114 0.37
  88.0068 C5N2- 1 88.0067 1.52
  88.0194 C6H2N- 1 88.0193 0.99
  89.0148 C5HN2- 1 89.0145 2.79
  95.0252 C4H3N2O- 1 95.0251 1.2
  101.0146 C6HN2- 1 101.0145 0.68
  102.0225 C6H2N2- 1 102.0223 1.21
  103.0178 C5HN3- 1 103.0176 1.98
  106.0173 C5H2N2O- 1 106.0173 0.74
  113.0146 C7HN2- 1 113.0145 0.69
  114.0225 C7H2N2- 1 114.0223 1.43
  115.0304 C7H3N2- 1 115.0302 1.72
  129.0335 C7H3N3- 1 129.0332 1.74
  130.0174 C7H2N2O- 1 130.0173 0.99
  133.0283 C6H3N3O- 1 133.0282 1.13
  149.0228 C6H3N3O2- 1 149.0231 -1.78
  156.0207 C8H2N3O- 1 156.0203 2.34
  157.0285 C8H3N3O- 1 157.0282 1.91
  160.0154 C7H2N3O2- 1 160.0152 0.88
  173.0232 C8H3N3O2- 1 173.0231 0.9
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  50.0036 32626.8 41
  63.0114 5999.9 7
  64.0194 217054 276
  65.0146 22361 28
  65.9986 9033.4 11
  74.0038 54309.9 69
  86.0038 22276.8 28
  87.0115 54330.2 69
  88.0068 35154 44
  88.0194 125244.1 159
  89.0148 8401.4 10
  95.0252 4022.9 5
  101.0146 5806.8 7
  102.0225 70303.8 89
  103.0178 8656.5 11
  106.0173 27479.6 35
  113.0146 53596.2 68
  114.0225 4708.1 6
  115.0304 783356.6 999
  129.0335 546560 697
  130.0174 4182.7 5
  133.0283 64750.6 82
  149.0228 7549.9 9
  156.0207 215836.3 275
  157.0285 136996.6 174
  160.0154 29997.2 38
  173.0232 18674.3 23
//