ACCESSION: MSBNK-Univ_Connecticut-CO000475
RECORD_TITLE: Tetramisole; 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$NAME: Tetramisole
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 205.08006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9500000000-5215d5723213d256e0db
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  51.0234 108.655 11
  59.9928 156.009 16
  65.0383 1904.762 190
  77.0392 3030.234 303
  78.0468 624.339 62
  79.0547 523.054 52
  89.0395 455.404 45
  90.0471 623.961 62
  91.0548 10000 999
  95.0497 1069.539 107
  102.0473 383.598 38
  103.0548 2027.967 203
  104.0612 366.893 37
  105.0711 303.893 30
  115.0551 1055.933 105
  116.0551 115.797 12
  117.0592 1269.085 127
  118.0656 315.911 32
  123.0272 308.428 31
  127.0542 297.317 30
  128.062 1789.116 179
  130.0658 2090.325 209
  131.0738 111.111 11
  144.0818 125.888 13
  145.0651 276.039 28
//