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MassBank Record: CO000153

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

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

ACCESSION: CO000153
RECORD_TITLE: Drofenine; 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$NAME: Drofenine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-01ox-8900000000-23e8e94d29a4fef627bd
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  69.0676 154.871 15
  72.0802 539.761 54
  81.0696 657.555 66
  83.0849 496.272 50
  91.054 10000 999
  95.0851 1055.169 105
  100.1116 3083.996 308
  105.0699 2010.437 201
  117.0709 470.924 47
  118.1217 303.181 30
  131.0855 144.16 14
  163.0744 6722.167 672
  173.1308 814.861 81
  245.1507 984.592 98
//

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