ACCESSION: MSBNK-Univ_Connecticut-CO000483
RECORD_TITLE: Thiethylperazine; 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$NAME: Thiethylperazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-01ox-1920000000-8306550db4ba65e81586
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  70.0651 2357.4 236
  98.0899 467.121 47
  113.1079 7877.582 787
  141.1392 10000 999
  211.0463 134.186 13
  239.0781 1412.735 141
  240.0853 319.31 32
  243.0191 143.377 14
  259.0502 485.693 49
  272.0578 1870.002 187
  300.0897 319.879 32
  400.192 524.161 52
//