ACCESSION: MSBNK-Univ_Connecticut-CO000474
RECORD_TITLE: Tetramisole; 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$NAME: Tetramisole
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0006-7900000000-9f0ba2bb89893c9a6632
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  59.9935 138.348 14
  61.0111 180.006 18
  65.0384 464.838 46
  74.0065 144.56 14
  77.0392 1317.25 132
  78.0471 252.003 25
  79.0546 688.111 69
  86.0068 106.559 11
  88.0222 116.746 12
  90.0475 253.043 25
  91.0547 10000 999
  95.0498 491.328 49
  102.0466 126.175 13
  103.0546 1823.4 182
  104.0609 532.955 53
  105.0707 852.728 85
  106.0656 134.437 13
  115.0552 1272.154 127
  116.0579 111.384 11
  117.0609 2079.155 208
  118.066 780.196 78
  119.0691 111.164 11
  123.0272 2188.584 219
  127.055 284.327 28
  128.0619 2195.522 219
  129.0704 311.7 31
  130.0658 2121.097 212
  131.074 358.562 36
  132.0816 271.208 27
  135.0272 179.06 18
  144.0817 324.188 32
  145.0662 476.19 48
  150.0373 102.018 10
  178.0695 535.162 53
//