ACCESSION: MSBNK-Univ_Connecticut-CO000485
RECORD_TITLE: Thiethylperazine; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0229-9560000000-c669a4875fb62a347fb8
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  70.065 10000 999
  84.0814 139.46 14
  98.0857 1414.925 141
  113.1082 4201.51 420
  141.1391 649.826 65
  167.0742 393.148 39
  179.0742 870.209 87
  186.0392 216.957 22
  198.0395 316.202 32
  199.0468 367.886 37
  204.0826 110.743 11
  205.089 125.726 13
  206.0977 414.053 41
  207.1061 112.282 11
  210.0386 401.858 40
  211.0465 2290.941 229
  212.054 703.833 70
  223.0463 106.01 11
  224.0533 353.368 35
  230.0109 589.721 59
  238.0695 558.943 56
  239.0783 418.118 42
  240.0853 1256.098 125
  242.0119 175.726 18
  243.0189 575.494 57
  244.0275 187.108 19
  259.0501 114.547 11
//