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MassBank Record: CO000192

Fenbendazole; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000192
RECORD_TITLE: Fenbendazole; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-014i-0091000000-372a453c1125eba23231
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  159.0444 186.191 19
  268.0517 10000 999
  300.0815 1854.81 185
//

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