ACCESSION: MSBNK-IPB_Halle-PB000483
RECORD_TITLE: Spermidine; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 269
COMMENT: CONFIDENCE confident structure

CH$NAME: Spermidine
CH$NAME: N-(3-aminopropyl)butane-1,4-diamine
CH$COMPOUND_CLASS: Natural Product; biogenic amine
CH$FORMULA: C₇H₁₉N₃
CH$EXACT_MASS: 145.15790
CH$SMILES: C(CCNCCCN)CN
CH$IUPAC: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
CH$LINK: INCHIKEY ATHGHQPFGPMSJY-UHFFFAOYSA-N
CH$LINK: KEGG C00315
CH$LINK: PUBCHEM CID:1102
CH$LINK: COMPTOX DTXSID4036645

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0092-5900000000-4bd537f0811cc264f2cb
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  58.067 347.317 33
  72.082 9053.473 904
  75.093 1622.229 161
  84.084 110.920 10
  112.115 2178.035 216
  118.070 824.443 81
  129.141 4250.463 424
  146.063 1535.064 152
  146.168 10000.000 999
//