ACCESSION: MSBNK-Univ_Connecticut-CO000152
RECORD_TITLE: Drofenine; 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$NAME: Drofenine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-014j-1958000000-7933e5b9c43ddf8bf57c
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  81.0696 167.216 17
  91.0543 1348.877 135
  95.0855 452.033 45
  100.1119 3914.272 391
  105.0697 957.136 96
  117.0716 105.668 11
  118.1224 385.304 38
  163.0748 1604.648 160
  173.132 3495.054 349
  245.1515 5853.352 585
  318.2407 10000 999
//