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MassBank Record: CO000473

Tetramisole; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

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

ACCESSION: CO000473
RECORD_TITLE: Tetramisole; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00b9-2900000000-2abb17a381dbc6fa4682
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  61.0108 453.83 45
  74.0062 336.439 34
  77.0389 324.099 32
  79.0548 500.621 50
  86.0067 246.667 25
  88.0228 573.085 57
  91.0546 7022.774 702
  95.0497 127.867 13
  103.0548 1301.035 130
  104.0588 451.346 45
  105.0706 1746.998 175
  106.0662 250.311 25
  115.0549 1019.876 102
  117.0656 3525.052 352
  118.0659 2378.468 238
  119.0809 299.337 30
  120.081 161.242 16
  123.0269 7358.178 735
  127.0511 224.596 22
  128.0615 2217.391 222
  129.0707 1884.058 188
  130.0657 1297.723 130
  131.0733 922.153 92
  132.0813 816.149 82
  135.0269 729.193 73
  144.0811 898.551 90
  145.0713 901.449 90
  146.0592 188.406 19
  146.0969 876.19 88
  148.0226 262.816 26
  150.0375 959.42 96
  178.0689 10000 999
  188.0539 239.669 24
  205.0798 2725.88 272
//

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