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MassBank Record: CO000327

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

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

ACCESSION: CO000327
RECORD_TITLE: Oxycodone; 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$NAME: Oxycodone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H21NO4
CH$EXACT_MASS: 315.14706
CH$SMILES: [H]C([H])([H])Oc(c([H])5)c(O4)c(c(c([H])5)1)C(C([H])([H])2)(C([H])43)C(O[H])(C([H])([H])C([H])([H])C(=O)3)C([H])(N(C([H])([H])[H])C([H])([H])2)C([H])([H])1
CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3
CH$LINK: PUBCHEM CID:4635
CH$LINK: INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 316.15500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0093000000-b6c1aed52b016330214e
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  70.065 119.416 12
  187.0759 217.407 22
  241.1065 782.106 78
  256.1327 783.019 78
  298.1425 10000 999
  316.1537 4437.005 443
//

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