ACCESSION: MSBNK-Univ_Connecticut-CO000344
RECORD_TITLE: Piperacetazine; 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$NAME: Piperacetazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-006x-1920000000-f0f61c665738ff1da279
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  70.0652 956.551 96
  79.0553 141.745 14
  81.0708 468.457 47
  96.082 562.69 56
  98.0971 215.1 21
  112.1129 729.037 73
  124.1134 835.346 83
  128.1073 248.505 25
  142.1236 10000 999
  170.1552 3954.407 395
  206.0968 204.492 20
  211.0469 123.237 12
  212.0542 388.669 39
  222.0927 1550.615 155
  236.055 210.924 21
  239.0783 593.048 59
  240.084 145.807 15
  241.0574 143.438 14
  254.0644 1383.591 138
//