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MassBank Record: CO000472

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

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

ACCESSION: 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
//

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