ACCESSION: MSBNK-Keio_Univ-KO002661
RECORD_TITLE: 1,3-Diaminopropane; 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 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 50 V

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

PK$SPLASH: splash10-0006-9100000000-85942617edb7fb706c9f
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  18.300 103960.5 656
  31.700 44554.5 281
  37.800 49505.0 312
  38.800 49505.0 312
  42.400 158416.0 999
  44.700 89109.0 562
  56.900 9901.0 62
  61.200 59406.0 375
  103.700 19802.0 125
  128.300 44554.5 281
  202.100 44554.5 281
  392.600 24752.5 156
  495.900 34653.5 219
//