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MassBank Record: CO000014

Acepromazine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+

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

ACCESSION: CO000014
RECORD_TITLE: Acepromazine; 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$NAME: Acepromazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0abi-9180000000-9b10f7d22435e199c283
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  58.0647 10000 999
  71.0722 229.897 23
  86.0967 8982.818 897
  106.0658 106.271 11
  117.0704 137.646 14
  167.0742 199.828 20
  178.0645 135.859 14
  179.0736 799.141 80
  180.0806 683.162 68
  192.0815 101.512 10
  198.0369 812.887 81
  199.0458 317.01 32
  204.081 234.364 23
  205.0866 156.976 16
  206.0931 1419.759 142
  207.1054 210.137 21
  210.0384 237.629 24
  211.0457 1598.11 160
  212.0531 1508.763 151
  222.0912 7725.086 772
  223.0441 114.828 11
  224.054 470.447 47
  225.0627 100.79 10
  226.0337 481.443 48
  236.0523 715.12 71
  238.0691 650 65
  239.077 1089.863 109
  240.0788 108.814 11
  241.0559 453.436 45
  254.0633 1377.148 138
//

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