ACCESSION: MSBNK-Univ_Connecticut-CO000494
RECORD_TITLE: Thiothixene; 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$NAME: Thiothixene
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-007a-4191000000-781e4a9b062cbb242a0c
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  56.0498 101.241 10
  57.0574 144.92 14
  58.0647 478.796 48
  68.0487 488.864 49
  69.0569 537.272 54
  70.0649 4053.697 405
  71.0719 132.818 13
  72.0812 242.449 24
  82.0655 1125.801 112
  83.0692 821.418 82
  84.0803 617.309 62
  85.0808 474.626 47
  96.081 1421.743 142
  97.0777 2065.494 206
  98.0852 6430.387 642
  99.0929 245.195 24
  108.0113 104.139 10
  110.089 137.191 14
  111.093 1407.505 141
  112.1006 508.288 51
  113.1081 498.322 50
  124.0996 148.581 15
  125.1084 518.153 52
  128.0624 109.326 11
  139.1237 1884.471 188
  140.1313 134.852 13
  196.0352 727.448 73
  197.043 2920.777 292
  202.0784 935.116 93
  203.0866 2141.768 214
  204.0948 346.486 35
  209.0436 198.414 20
  210.0504 927.998 93
  211.059 300.01 30
  212.0324 100.376 10
  213.0378 2698.058 270
  221.0427 10000 999
  222.0508 816.74 82
  223.0575 370.589 37
  225.0739 147.361 15
  227.0547 174.819 17
  234.0508 1854.978 185
  235.0584 8312.824 830
  236.0661 5981.898 598
  237.0744 1225.465 122
  238.0757 142.581 14
  249.064 128.038 13
  250.0698 656.463 66
  251.0644 440.862 44
  253.0686 1787.857 179
  259.1345 138.717 14
  261.004 545.917 55
  262.0709 101.159 10
  263.0805 135.361 14
  264.0847 161.294 16
  276.0867 174.006 17
  278.0981 157.632 16
  291.0982 105.766 11
  292.1138 504.729 50
  293.1111 280.281 28
  304.0471 4075.053 407
  320.134 101.8 10
  334.1529 165.768 17
  335.1597 132.411 13
  344.0795 1640.395 164
  346.0939 176.853 18
  429.1519 161.7 16
//