ACCESSION: MSBNK-Univ_Connecticut-CO000208
RECORD_TITLE: Triethylgallamine; 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$NAME: Triethylgallamine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-000i-9000000000-c9ab45254f0843e21bf0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  58.0641 902.238 90
  72.0799 169.973 17
  86.0957 10000 999
  87.0998 598.953 60
  100.1124 342.009 34
//