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MassBank Record: CO000489

Thioridazine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+

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

ACCESSION: CO000489
RECORD_TITLE: Thioridazine; 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$NAME: Thioridazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-002b-9320000000-494b15b3b671ebe76be9
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.0543 125.039 12
  58.0647 951.761 95
  70.0648 939.615 94
  84.0804 178.9 18
  98.0966 10000 999
  126.1278 4905.431 490
  179.0723 243.797 24
  198.0376 121.586 12
  199.0445 105.171 11
  210.0361 166.892 17
  211.0439 774.076 77
  212.0531 135.502 14
  225.0601 152.959 15
  226.0676 1291.168 129
  243.0156 605.761 61
  245.032 156.516 16
  258.04 517.265 52
//

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