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MassBank Record: CO000154

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

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

ACCESSION: CO000154
RECORD_TITLE: Drofenine; 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$NAME: Drofenine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H31NO2
CH$EXACT_MASS: 317.23548
CH$SMILES: [H]c(c([H])2)c([H])c([H])c(c([H])2)C([H])(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1
CH$IUPAC: InChI=1S/C20H31NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18-19H,3-4,6,9-10,13-16H2,1-2H3
CH$LINK: PUBCHEM CID:3166
CH$LINK: INCHIKEY AGJBLWCLQCKRJP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0048472

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$FOCUSED_ION: PRECURSOR_M/Z 318.24342
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9200000000-a37f58318bf996614ece
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  55.0537 241.307 24
  72.0796 501.565 50
  81.0693 299.896 30
  83.0852 269.819 27
  91.054 10000 999
  95.0856 424.2 42
  100.1117 800.07 80
  105.0696 835.535 83
  117.0693 264.082 26
  163.0748 974.27 97
//

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