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MassBank Record: CO000015

Acepromazine; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+

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

ACCESSION: CO000015
RECORD_TITLE: Acepromazine; 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$NAME: Acepromazine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a4i-9670000000-0c65cbf1672ae4899236
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  58.0646 10000 999
  71.0725 368.24 37
  86.0967 3486.358 348
  154.0657 209.28 21
  165.0708 237.87 24
  166.0652 125.568 13
  167.0737 668.845 67
  171.0267 152.524 15
  178.0653 697.598 70
  179.0739 3648.097 364
  180.0817 1654.958 165
  185.0371 106.339 11
  191.0731 210.423 21
  192.0815 240.81 24
  193.0895 103.676 10
  196.0742 135.55 14
  197.0306 151.021 15
  198.038 1578.01 158
  199.0462 168.437 17
  204.0813 629.799 63
  205.09 305.016 30
  206.0491 117.938 12
  206.0941 896.586 90
  207.1035 108.855 11
  208.033 183.303 18
  210.0375 919.294 92
  211.0451 1751.348 175
  212.0529 551.707 55
  222.0914 4239.503 424
  223.0456 334.422 33
  224.0537 472.308 47
  226.0334 198.824 20
  235.0472 130.845 13
  236.0508 234.929 23
  238.0687 275.609 28
  239.0774 105.065 10
  254.0624 118.265 12
//

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