ACCESSION: MSBNK-IPB_Halle-PB000490
RECORD_TITLE: Spermine; 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: 270
COMMENT: CONFIDENCE confident structure

CH$NAME: Spermine
CH$NAME: N,N'-bis(3-aminopropyl)butane-1,4-diamine
CH$COMPOUND_CLASS: Natural Product; biogenic amine
CH$FORMULA: C₁₀H₂₆N₄
CH$EXACT_MASS: 202.21575
CH$SMILES: C(CCNCCCN)CNCCCN
CH$IUPAC: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N
CH$LINK: KEGG C00750
CH$LINK: PUBCHEM CID:1103
CH$LINK: COMPTOX DTXSID9058781

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$SPLASH: splash10-001i-9100000000-94edccd3f0c29b1d1550
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  41.040 45.561 3
  42.035 134.437 12
  55.055 197.324 18
  56.050 103.234 9
  58.066 1126.993 111
  67.056 25.668 1
  70.066 363.606 35
  72.081 562.775 55
  84.081 10000.000 999
  98.097 53.582 4
  112.114 2063.400 205
//