ACCESSION: MSBNK-IPB_Halle-PB000485
RECORD_TITLE: Spermidine; LC-ESI-QTOF; MS2; CE:35 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9000000000-8a77bd9436d55b064332
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  42.036 71.353 6
  55.057 382.576 37
  56.053 58.022 4
  58.068 1377.429 136
  65.041 70.967 6
  70.067 135.462 12
  72.082 10000.000 999
  84.084 3347.871 333
  90.048 36.139 2
  91.056 1445.545 143
  112.115 462.482 45
  117.061 356.917 34
  118.070 359.383 34
//