ACCESSION: MSBNK-Univ_Connecticut-CO000207
RECORD_TITLE: Triethylgallamine; 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$NAME: Triethylgallamine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-000i-9100000000-e6a14a2af8e7d6814d47
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  58.0643 258.533 26
  86.0958 10000 999
  87.0997 518.501 52
  100.1122 554.944 55
  101.1199 714.753 71
  102.1258 101.595 10
  224.1642 379.506 38
  252.1586 260.128 26
  280.1902 240.032 24
//