MassBank Record: MSBNK-Univ_Connecticut-CO000194
ACCESSION: MSBNK-Univ_Connecticut-CO000194
RECORD_TITLE: Fenbendazole; LC-ESI-QTOF; MS2; CE:40 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 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 300.08079
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0900000000-772531394a7b47426d88
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
103.0421 183.399 18
104.0377 375.556 38
109.0116 627.974 63
122.0066 407.778 41
131.0482 2219.608 222
159.0421 10000 999
171.0276 169.346 17
190.0075 983.66 98
191.0157 451.176 45
198.0381 152.876 15
225.0489 210 21
240.0596 131.83 13
268.0538 743.137 74
//