MassBank Record: MSBNK-Univ_Connecticut-CO000472
ACCESSION: MSBNK-Univ_Connecticut-CO000472
RECORD_TITLE: Tetramisole; 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$NAME: Tetramisole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H12N2S
CH$EXACT_MASS: 204.07212
CH$SMILES: [H]c(c([H])3)c([H])c([H])c(c([H])3)C([H])(N=2)C([H])([H])N(C12)C([H])([H])C([H])([H])S1
CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2
CH$LINK: PUBCHEM
CID:3913
CH$LINK: INCHIKEY
HLFSDGLLUJUHTE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID20860143
AC$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 205.08006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0590000000-8e6a510684f807e7bf29
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
88.0217 256.232 26
91.054 165.476 17
105.0696 123.319 12
117.0678 224.93 22
118.0647 182.773 18
123.0263 280.952 28
129.0697 358.123 36
145.0753 229.342 23
146.0958 464.916 46
150.0374 100.28 10
178.0675 4501.401 450
188.0524 127.171 13
205.0771 10000 999
//