ACCESSION: MSBNK-Keio_Univ-KO004109
RECORD_TITLE: Trientine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0083-9000000000-30cc8480e8680b6fc470
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  44.000 2995052.5 897
  56.400 138614.0 42
  57.800 39604.0 12
  60.900 59406.0 18
  68.600 19802.0 6
  70.100 2094061.5 627
  72.300 39604.0 12
  83.200 24752.5 7
  84.300 2054457.5 615
  84.900 257426.0 77
  87.300 3336637.0 999
  98.000 69307.0 21
  104.100 24752.5 7
  113.400 237624.0 71
  114.900 29703.0 9
  130.100 103960.5 31
//