ACCESSION: MSBNK-Univ_Connecticut-CO000504
RECORD_TITLE: Tripelennamine; 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$NAME: Tripelennamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₁N₃
CH$EXACT_MASS: 255.17355
CH$SMILES: [H]c(c([H])2)nc(c([H])c([H])2)N(C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
CH$IUPAC: InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
CH$LINK: PUBCHEM CID:5587
CH$LINK: INCHIKEY UFLGIAIHIAPJJC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8023717

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$FOCUSED_ION: PRECURSOR_M/Z 256.18149
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00kf-9500000000-e76eabb3bb757d44acfa
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  65.0383 361.741 36
  72.0812 460.76 46
  78.0344 244.022 24
  91.0549 10000 999
  93.0585 352.238 35
  96.0461 209.626 21
  119.0611 6774.985 677
  120.0693 908.032 91
//