ACCESSION: MSBNK-Eawag-EQ366805
RECORD_TITLE: Mebendazole; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0a4i-3920000000-69e5703afaff7dea6bbf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.17
  51.0228 C4H3+ 1 51.0229 -1.5
  53.0386 C4H5+ 1 53.0386 1.38
  55.0179 C3H3O+ 1 55.0178 1.07
  77.0386 C6H5+ 1 77.0386 -0.09
  81.0335 C5H5O+ 1 81.0335 0.6
  94.0413 C6H6O+ 1 94.0413 0.36
  95.0492 C6H7O+ 1 95.0491 0.72
  104.0369 C6H4N2+ 1 104.0369 0.39
  105.0336 C7H5O+ 1 105.0335 0.94
  105.0447 C6H5N2+ 1 105.0447 0.05
  106.0417 C7H6O+ 1 106.0413 3.9
  109.0648 C7H9O+ 1 109.0648 0.35
  130.0401 C7H4N3+ 1 130.04 0.97
  131.0241 C7H3N2O+ 1 131.024 1
  131.0479 C7H5N3+ 1 131.0478 0.85
  132.0558 C7H6N3+ 1 132.0556 1.11
  139.0544 C11H7+ 1 139.0542 1.25
  150.0663 C7H8N3O+ 1 150.0662 0.54
  156.0809 C11H10N+ 1 156.0808 0.86
  158.0351 C8H4N3O+ 1 158.0349 1.09
  159.0428 C8H5N3O+ 1 159.0427 0.73
  160.0507 C8H6N3O+ 1 160.0505 0.89
  166.0653 C12H8N+ 1 166.0651 0.99
  167.0732 C12H9N+ 1 167.073 1.49
  176.0455 C8H6N3O2+ 1 176.0455 0.5
  181.0761 C12H9N2+ 1 181.076 0.36
  186.03 C9H4N3O2+ 1 186.0298 1.22
  186.0412 C8H4N5O+ 1 186.041 0.83
  191.0327 C8H5N3O3+ 1 191.0325 0.88
  191.0602 C13H7N2+ 1 191.0604 -1.07
  193.0762 C13H9N2+ 1 193.076 1.06
  194.0604 C13H8NO+ 1 194.06 1.91
  195.0679 C13H9NO+ 1 195.0679 0.13
  208.0871 C13H10N3+ 1 208.0869 0.75
  209.0715 C13H9N2O+ 1 209.0709 2.78
  218.0716 C14H8N3+ 2 218.0713 1.27
  219.079 C14H9N3+ 1 219.0791 -0.59
  235.0744 C14H9N3O+ 2 235.074 1.6
  236.082 C14H10N3O+ 2 236.0818 0.85
  246.0667 C15H8N3O+ 1 246.0662 1.88
  264.077 C15H10N3O2+ 1 264.0768 1.01
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  50.0151 2502896.8 6
  51.0228 2388529.5 6
  53.0386 39254488 99
  55.0179 2370717.5 6
  77.0386 72670136 184
  81.0335 4177369.8 10
  94.0413 1733310.9 4
  95.0492 110797800 281
  104.0369 449549.9 1
  105.0336 392634112 999
  105.0447 75099896 191
  106.0417 643084.5 1
  109.0648 425240.8 1
  130.0401 7374500.5 18
  131.0241 1671029 4
  131.0479 2373988 6
  132.0558 1266352.5 3
  139.0544 431300.5 1
  150.0663 871355.1 2
  156.0809 466400.7 1
  158.0351 1162635.8 2
  159.0428 15047185 38
  160.0507 7851233 19
  166.0653 8068583 20
  167.0732 1952532.8 4
  176.0455 1772416.4 4
  181.0761 2128995.2 5
  186.03 21563190 54
  186.0412 19533208 49
  191.0327 5448084.5 13
  191.0602 1109356 2
  193.0762 642570.1 1
  194.0604 433783.2 1
  195.0679 562549.1 1
  208.0871 6527075.5 16
  209.0715 747684.2 1
  218.0716 640616.1 1
  219.079 426291.8 1
  235.0744 435832.6 1
  236.082 3692724 9
  246.0667 2343986.5 5
  264.077 119124288 303
//