ACCESSION: MSBNK-Univ_Connecticut-CO000343
RECORD_TITLE: Piperacetazine; 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$NAME: Piperacetazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₃₀N₂O₂S
CH$EXACT_MASS: 410.20280
CH$SMILES: N(c43)(c(c([H])2)c(Sc(c([H])c([H])c([H])c([H])4)3)c([H])c([H])c(C(=O)C([H])([H])[H])2)C([H])([H])C([H])([H])C(N(C1([H])[H])C(C(C(C([H])([H])1)([H])C([H])([H])C([H])([H])O[H])([H])[H])([H])[H])([H])[H]
CH$IUPAC: InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3
CH$LINK: PUBCHEM CID:19675
CH$LINK: INCHIKEY BTFMCMVEUCGQDX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7023481

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$FOCUSED_ION: PRECURSOR_M/Z 411.21074
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dl-0910000000-d41e3d330e6bf360d449
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  70.0655 153.955 15
  96.0819 115.237 12
  112.1134 232.057 23
  124.1135 213.739 21
  128.1084 149.292 15
  142.1235 7670.275 766
  170.1552 10000 999
  222.0919 195.67 20
  239.0775 418.984 42
  240.0861 304.746 30
  254.0641 1405.495 140
  282.0958 244.047 24
  411.2133 853.455 85
//