ACCESSION: MSBNK-Univ_Connecticut-CO000206
RECORD_TITLE: Triethylgallamine; LC-ESI-QTOF; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00di-2920000000-7f001fdd92b13e2103fc
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  86.0963 4350.534 435
  87.0996 194.128 19
  100.1122 130.872 13
  101.1199 973.31 97
  170.1485 10000 999
  170.4831 4015.125 401
  170.8176 484.342 48
  171.0869 147.776 15
  171.3495 105.872 11
  171.4524 101.335 10
  190.6518 271.975 27
  252.1583 935.943 94
  253.1619 134.609 13
  280.1888 3156.584 315
  281.1929 480.516 48
//