ACCESSION: MSBNK-Univ_Connecticut-CO000484
RECORD_TITLE: Thiethylperazine; 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$NAME: Thiethylperazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-03kc-6960000000-91d197f5c5cc7ac38c4d
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  70.0649 8829.649 882
  84.0811 132.282 13
  98.0873 1392.068 139
  113.1077 10000 999
  141.1393 3790.637 379
  179.075 307.575 31
  198.0396 150.13 15
  199.0465 164.369 16
  206.0969 314.239 31
  210.0384 212.874 21
  211.0466 1188.557 119
  212.0536 435.956 44
  224.0524 218.823 22
  230.0101 392.068 39
  231.0184 103.901 10
  238.0695 496.749 50
  239.0778 1643.693 164
  240.0854 1847.529 185
  243.0185 950.26 95
  244.0264 306.632 31
  259.0498 639.792 64
  271.0487 117.49 12
  272.0576 1058.192 106
//