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MassBank Record: CO000012

Acepromazine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000012
RECORD_TITLE: Acepromazine; 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$NAME: Acepromazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H22N2OS
CH$EXACT_MASS: 326.14528
CH$SMILES: [H]C([H])([H])C(=O)c(c([H])3)c([H])c(c1c([H])3)N(C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c(c([H])2)c(c([H])c([H])c([H])2)S1
CH$IUPAC: InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3
CH$LINK: PUBCHEM CID:6077
CH$LINK: INCHIKEY NOSIYYJFMPDDSA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1022552

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$FOCUSED_ION: PRECURSOR_M/Z 327.15322
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-002r-9025000000-028fcf239ba77c5d26d0
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  58.0647 1286.427 129
  86.0966 10000 999
  239.0766 543.58 54
  240.0839 654.691 65
  254.0629 1467.066 147
  282.0947 623.087 62
  327.1528 6862.941 686
//

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