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MassBank Record: CO000013

Acepromazine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

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

ACCESSION: CO000013
RECORD_TITLE: Acepromazine; 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$NAME: Acepromazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-000i-9060000000-33b3210f75c9aa6899f3
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.0647 4244.86 424
  86.0964 10000 999
  206.095 328.692 33
  207.1056 165.234 17
  211.0451 165.981 17
  212.0532 585.327 58
  222.091 2270.093 227
  236.0524 343.364 34
  238.0704 144.766 14
  239.0758 1719.626 172
  240.0838 521.308 52
  241.0554 541.869 54
  254.0627 3471.963 347
  282.0947 218.131 22
//

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