ACCESSION: MSBNK-Univ_Connecticut-CO000029
RECORD_TITLE: Adiphenine; 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$NAME: Adiphenine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-014i-0900000000-e348ecda19dcd1d85863
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  72.0808 486.469 49
  100.1127 535.149 53
  141.0704 101.37 10
  151.0548 146.584 15
  152.0624 4196.37 419
  165.0702 4412.541 441
  166.0785 1551.32 155
  167.0856 10000 999
  169.0659 167.657 17
//