ACCESSION: MSBNK-Keio_Univ-KO002660
RECORD_TITLE: 1,3-Diaminopropane; 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 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 40 V

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

PK$SPLASH: splash10-0a4l-9100000000-dad850c9eb355f048f2d
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  20.800 54455.5 196
  30.200 108911.0 392
  40.900 123762.5 446
  42.000 113861.5 410
  42.600 123762.5 446
  45.300 39604.0 143
  55.900 89109.0 321
  57.400 24752.5 89
  58.100 277228.0 999
  75.700 24752.5 89
  118.700 14851.5 54
  121.900 14851.5 54
  149.900 74257.5 268
  154.200 14851.5 54
  159.700 44554.5 161
  273.600 14851.5 54
  284.700 9901.0 36
  470.100 19802.0 71
  546.400 24752.5 89
//