ACCESSION: MSBNK-Univ_Connecticut-CO000488
RECORD_TITLE: Thioridazine; 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$NAME: Thioridazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-004j-8920000000-1ac0f55aa083ad77c72b
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.0648 492.164 49
  70.0649 320.892 32
  98.0968 8944.902 894
  126.1277 10000 999
  211.0436 201.163 20
  226.0668 305.704 31
  243.0164 141.041 14
  245.0312 191.63 19
  258.0392 1664.243 166
  324.1595 129.795 13
  371.1593 317.822 32
//