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MassBank Record: KO004111

Trientine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO004111
RECORD_TITLE: Trientine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0006-9000000000-c5b8a993b94560436a51
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  42.300 49505.0 29
  44.100 1688120.5 999
  56.200 118812.0 70
  68.000 54455.5 32
  69.800 272277.5 161
  82.200 14851.5 9
  83.300 24752.5 15
  84.500 29703.0 18
//

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