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MassBank Record: CO000495

Thiothixene; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+

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

ACCESSION: CO000495
RECORD_TITLE: Thiothixene; 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$NAME: Thiothixene
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C23H29N3O2S2
CH$EXACT_MASS: 443.17012
CH$SMILES: [H]c(c([H])4)c([H])c(S1)c(c([H])4)C(=C([H])C([H])([H])C([H])([H])N(C([H])([H])3)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])3)c(c([H])2)c1c([H])c([H])c2S(=O)(=O)N(C([H])([H])[H])C([H])([H])[H]
CH$IUPAC: InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
CH$LINK: PUBCHEM CID:941651
CH$LINK: INCHIKEY GFBKORZTTCHDGY-UWVJOHFNSA-N
CH$LINK: COMPTOX DTXSID2091542

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$FOCUSED_ION: PRECURSOR_M/Z 444.17806
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00ds-2290000000-0fca1120c4649dbf4f61
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  58.0645 169.94 17
  68.0493 376.726 38
  69.0564 194.464 19
  70.065 2373.214 237
  72.0806 115.536 12
  82.0656 635.714 64
  83.0638 373.393 37
  84.0804 276.369 28
  85.0786 154.167 15
  96.0808 714.286 71
  97.0774 836.31 84
  98.0851 2190.476 219
  111.0925 669.048 67
  112.101 146.31 15
  113.1075 182.202 18
  124.1002 133.333 13
  125.1082 165.893 17
  139.1232 422.56 42
  165.0705 220.595 22
  178.0785 127.262 13
  184.0352 164.107 16
  185.0434 268.988 27
  196.0354 1533.333 153
  197.0431 2544.643 254
  202.0786 1128.571 113
  203.0867 1464.286 146
  204.0937 210.357 21
  208.0356 170.952 17
  209.0423 240.536 24
  210.051 752.976 75
  211.0579 151.845 15
  213.0378 1708.929 171
  220.0359 105 10
  221.0426 10000 999
  222.0503 465.714 47
  223.0587 226.548 23
  225.0731 196.429 20
  233.0423 133.095 13
  234.0506 2909.524 291
  235.0584 5770.833 577
  236.0661 1495.238 149
  237.0723 388.69 39
  250.0674 241.19 24
  251.0578 109.524 11
  253.0694 439.762 44
  304.0475 376.548 38
//

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