ACCESSION: MSBNK-Univ_Connecticut-CO000210
RECORD_TITLE: Triethylgallamine; 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$NAME: Triethylgallamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₀H₆₀N₃O₃³⁺
CH$EXACT_MASS: 510.46347
CH$SMILES: CC[N+](CC)(CC)CCOC1=C(C(=CC=C1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC
CH$IUPAC: InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3
CH$LINK: PUBCHEM CID:3450
CH$LINK: INCHIKEY OZLPUNFFCJDMJD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5048392

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$FOCUSED_ION: PRECURSOR_M/Z 511.47141
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-9000000000-e0a8eef1dd0aa5f80c72
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  56.0486 239.173 24
  58.0643 3780.435 378
  59.067 147.49 15
  65.0379 103.868 10
  70.0643 112.907 11
  72.0803 142.965 14
  77.0385 288.731 29
  86.0966 10000 999
  87.0997 529.843 53
//