ACCESSION: MSBNK-IPB_Halle-PB000486
RECORD_TITLE: Spermidine; LC-ESI-QTOF; MS2; CE:45 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9000000000-53ef0689f6b4e47cb1a3
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  39.025 62.967 5
  41.041 165.094 15
  42.036 534.665 52
  43.045 72.535 6
  44.052 148.629 13
  53.042 77.430 6
  55.057 1670.301 166
  56.052 261.659 25
  58.068 1876.780 186
  65.041 943.841 93
  70.068 191.572 18
  72.082 10000.000 999
  84.084 4583.927 457
  89.042 251.647 24
  90.048 442.551 43
  91.057 2559.852 254
  112.116 68.530 5
  117.061 680.847 67
  118.070 104.130 9
//