ACCESSION: MSBNK-Univ_Connecticut-CO000490
RECORD_TITLE: Thioridazine; 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$NAME: Thioridazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₆N₂S₂
CH$EXACT_MASS: 370.15374
CH$SMILES: [H]C([H])([H])Sc(c([H])4)c([H])c(c2c([H])4)N(c(c([H])3)c(c([H])c([H])c([H])3)S2)C([H])([H])C([H])([H])C([H])(N(C([H])([H])[H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1
CH$IUPAC: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
CH$LINK: PUBCHEM CID:5452
CH$LINK: INCHIKEY KLBQZWRITKRQQV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6023656

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$FOCUSED_ION: PRECURSOR_M/Z 371.16168
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-9220000000-e3e4ef2154cbee0f6852
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55.0541 294.141 29
  58.0648 1054.282 105
  70.0649 2190.868 219
  83.0788 122.634 12
  84.0803 302.371 30
  96.0812 149.912 15
  98.0968 10000 999
  126.1278 2030.178 203
  167.0733 386.439 39
  179.0732 829.904 83
  198.0367 160.729 16
  199.0442 421.125 42
  210.0366 426.808 43
  211.0445 1548.697 155
  212.0524 150.382 15
  225.0597 106.526 11
  226.0685 1206.153 120
  230.0098 193.945 19
  242.0099 141.231 14
  243.0155 382.716 38
//