ACCESSION: MSBNK-Univ_Connecticut-CO000195
RECORD_TITLE: Fenbendazole; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Fenbendazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₃N₃O₂S
CH$EXACT_MASS: 299.07285
CH$SMILES: [H]C([H])([H])OC(=O)N([H])c(n1)n([H])c(c([H])2)c1c([H])c([H])c(Sc(c([H])3)c([H])c([H])c([H])c([H])3)2
CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
CH$LINK: PUBCHEM CID:3334
CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0040672

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 300.08079
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a59-0900000000-14444c086a0cdeba7497
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  65.0389 256.555 26
  77.0271 1004.97 100
  79.0426 232.562 23
  94.9966 102.262 10
  95.0375 122.296 12
  103.0422 967.609 97
  104.0375 5264.781 526
  105.0458 260.154 26
  109.0115 1019.537 102
  116.0378 181.662 18
  118.0527 122.262 12
  119.0525 300.943 30
  122.0068 1306.941 131
  130.0411 348.072 35
  131.048 10000 999
  132.0371 109.323 11
  136.0102 311.225 31
  146.0347 192.802 19
  147.0026 141.44 14
  147.0417 133.059 13
  154.0652 147.061 15
  158.0347 146.889 15
  159.0429 9929.734 992
  163.0208 425.536 43
  164.0289 229.82 23
  171.0276 837.361 84
  172.0339 177.721 18
  186.0389 156.418 16
  190.0081 486.033 49
  191.0158 764.182 76
  196.0228 128.638 13
  198.038 351.157 35
  199.0455 226.221 23
  224.0404 129.237 13
  225.0482 501.457 50
  239.0517 191.945 19
  240.0585 105.758 11
//