ACCESSION: MSBNK-Univ_Connecticut-CO000030
RECORD_TITLE: Adiphenine; 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$NAME: Adiphenine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₅NO₂
CH$EXACT_MASS: 311.18853
CH$SMILES: [H]c(c([H])2)c([H])c([H])c(c([H])2)C([H])(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])c(c([H])1)c([H])c([H])c([H])c([H])1
CH$IUPAC: InChI=1S/C20H25NO2/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/h5-14,19H,3-4,15-16H2,1-2H3
CH$LINK: PUBCHEM CID:2031
CH$LINK: INCHIKEY JGOAIQNSOGZNBX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0022561

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$FOCUSED_ION: PRECURSOR_M/Z 312.19647
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0gb9-0900000000-b070b73a1fdebebbbde3
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  72.0804 316.327 32
  100.1122 147.189 15
  115.0546 115.577 12
  128.0623 379.009 38
  141.0702 454.394 45
  151.0551 369.221 37
  152.0622 9581.424 957
  165.07 10000 999
  166.0785 2580.175 258
  167.0864 3275.718 327
  169.0657 381.091 38
//