ACCESSION: MSBNK-Univ_Connecticut-CO000482
RECORD_TITLE: Thiethylperazine; LC-ESI-QTOF; MS2; CE:20 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$NAME: Thiethylperazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₉N₃S₂
CH$EXACT_MASS: 399.18029
CH$SMILES: [H]C([H])([H])C([H])([H])Sc(c([H])4)c([H])c(c2c([H])4)N(c(c([H])3)c(c([H])c([H])c([H])3)S2)C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])1
CH$IUPAC: InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3
CH$LINK: PUBCHEM CID:5440
CH$LINK: INCHIKEY XCTYLCDETUVOIP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1023651

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 400.18823
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0400900000-67c33b4bb0599ec5f25e
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  113.1073 678.862 68
  141.1384 3832.753 383
  239.0763 184.088 18
  272.0563 183.159 18
  300.0883 119.222 12
  400.1878 10000 999
//