ACCESSION: MSBNK-IPB_Halle-PB000488
RECORD_TITLE: Spermine; LC-ESI-QTOF; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-1900000000-c54f5dadf66cbeb35a5f
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  58.066 654.507 64
  72.081 555.202 54
  84.081 1665.058 165
  112.113 10000.000 999
  129.140 4186.925 417
//