ACCESSION: MSBNK-Univ_Connecticut-CO000342
RECORD_TITLE: Piperacetazine; 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$NAME: Piperacetazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-03di-0300900000-25de48d1fb377c577e96
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  142.1231 660.073 66
  170.1543 2916.078 291
  254.0635 121.192 12
  411.2088 10000 999
//