ACCESSION: MSBNK-Univ_Connecticut-CO000345
RECORD_TITLE: Piperacetazine; 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$NAME: Piperacetazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-006x-1920000000-4048f47382779c115e5c
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  70.0652 955.473 95
  79.0553 141.585 14
  81.0708 467.929 47
  96.082 563.296 56
  98.0971 214.857 21
  112.1129 728.216 73
  124.1134 834.404 83
  128.1073 248.225 25
  142.1236 10000 999
  170.1552 3954.458 395
  206.0967 205.276 21
  211.0469 123.098 12
  212.0542 388.231 39
  222.0927 1549.994 155
  236.055 210.687 21
  239.0783 592.38 59
  240.0839 146.883 15
  241.0574 143.276 14
  254.0644 1382.031 138
//