ACCESSION: MSBNK-Univ_Connecticut-CO000493
RECORD_TITLE: Thiothixene; 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$NAME: Thiothixene
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-000f-8389500000-52eb8fcb0fd8490f1c66
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  58.0649 667.882 67
  68.0491 197.222 20
  69.0575 397.222 40
  70.0648 2774.306 277
  72.0801 268.229 27
  82.0654 617.969 62
  83.0725 980.903 98
  84.0806 576.736 58
  85.0853 703.819 70
  96.0801 910.59 91
  97.078 1969.618 197
  98.0847 8137.153 813
  99.0929 545.92 55
  110.0871 166.753 17
  111.0964 1369.792 137
  112.1006 653.038 65
  113.108 580.469 58
  125.108 626.128 63
  127.1243 126.997 13
  139.1232 2413.194 241
  140.1314 1349.826 135
  197.0424 618.229 62
  202.0785 192.361 19
  203.0872 454.601 45
  210.0491 173.003 17
  211.0585 118.924 12
  213.0369 383.42 38
  221.043 1576.389 157
  222.0506 285.33 29
  223.0568 337.413 34
  234.0503 215.191 21
  235.0583 2085.069 208
  236.0656 4860.243 486
  237.0741 880.208 88
  238.0809 170.139 17
  239.0892 136.285 14
  250.0697 365.625 37
  251.0802 401.823 40
  253.0683 797.222 80
  259.1346 102.691 10
  261.0025 315.191 31
  263.0814 124.392 12
  264.084 113.976 11
  276.0851 155.035 15
  278.0997 569.965 57
  290.1 202.865 20
  292.1157 2822.049 282
  293.1105 698.698 70
  294.1203 261.024 26
  301.0362 130.729 13
  304.0465 4925.347 492
  304.116 142.969 14
  306.1228 157.031 16
  307.1286 211.979 21
  318.0623 191.58 19
  320.1354 517.101 52
  334.1526 279.861 28
  335.1591 4254.34 425
  336.1682 238.455 24
  344.0784 8092.882 808
  346.0937 1237.847 124
  381.1089 108.594 11
  387.1222 103.038 10
  399.1205 321.354 32
  401.1374 880.208 88
  429.1552 2824.653 282
  444.1784 10000 999
//