ACCESSION: MSBNK-Keio_Univ-KO004107
RECORD_TITLE: Trientine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0002-0900000000-a71c042b9b4739000226
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  50.000 39604.0 1
  71.000 168317.0 4
  76.100 34653.5 1
  83.100 613862.0 14
  84.100 54455.5 1
  84.800 24752.5 1
  87.300 4460400.5 101
  88.000 24752.5 1
  100.900 19802.0 1
  102.200 29703.0 1
  104.200 34653.5 1
  112.000 84158.5 2
  113.200 316832.0 7
  114.900 569307.5 13
  116.000 9901.0 1
  128.800 163366.5 4
  129.900 4490103.5 101
  147.300 44282222.5 999
//