ACCESSION: MSBNK-Keio_Univ-KO002658
RECORD_TITLE: 1,3-Diaminopropane; LC-ESI-QQ; MS2; CE:20 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 D035

CH$NAME: 1,3-Diaminopropane
CH$NAME: Trimethylenediamine
CH$NAME: 1,3-Propanediamine
CH$NAME: Propane-1,3-diamine
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₃H₁₀N₂
CH$EXACT_MASS: 74.08440
CH$SMILES: NCCCN
CH$IUPAC: InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
CH$LINK: CAS 109-76-2
CH$LINK: CHEBI 15725
CH$LINK: KEGG C00986
CH$LINK: NIKKAJI J1.969K
CH$LINK: PUBCHEM SID:4233
CH$LINK: INCHIKEY XFNJVJPLKCPIBV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1021906

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 75
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-9000000000-ea81063cc5dad3d70e4a
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  12.900 89109.0 4
  29.600 74257.5 3
  34.300 44554.5 2
  39.000 54455.5 2
  41.100 277228.0 12
  42.800 24752.5 1
  46.500 44554.5 2
  52.800 128713.0 6
  55.300 59406.0 3
  58.100 22569329.5 999
  75.100 1277229.0 57
  76.600 24752.5 1
  79.000 74257.5 3
  90.800 54455.5 2
  758.800 19802.0 1
//