ACCESSION: MSBNK-Keio_Univ-KO004110
RECORD_TITLE: Trientine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T021

CH$NAME: Trientine
CH$NAME: Triethylenetetramine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₈N₄
CH$EXACT_MASS: 146.15315
CH$SMILES: NCCNCCNCCN
CH$IUPAC: InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2
CH$LINK: CAS 112-24-3
CH$LINK: CHEBI 9705
CH$LINK: CHEMPDB 104
CH$LINK: KEGG C07166
CH$LINK: NIKKAJI J5.120I
CH$LINK: PUBCHEM SID:9375
CH$LINK: INCHIKEY VILCJCGEZXAXTO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9023702

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 147
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9000000000-3467a5c3550b900f122e
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  42.300 49505.0 14
  44.100 3415845.0 999
  56.100 133663.5 39
  67.800 29703.0 9
  70.100 1089110.0 319
  83.000 44554.5 13
  84.200 881189.0 258
  85.100 44554.5 13
  87.000 193069.5 56
  97.800 29703.0 9
//