ACCESSION: MSBNK-Keio_Univ-KO009231
RECORD_TITLE: Spermine; LC-ESI-IT; MS3; m/z: 203/129; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID S011
COMMENT: [MS2] KO009230

CH$NAME: Spermine
CH$NAME: N,N'-Bis(3-aminopropyl)-1,4-butanediamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₂₆N₄
CH$EXACT_MASS: 202.21575
CH$SMILES: NCCCNCCCCNCCCN
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: CAS 71-44-3
CH$LINK: CHEBI 15746
CH$LINK: CHEMPDB SPM
CH$LINK: KEGG C00750
CH$LINK: NIKKAJI J5.246I
CH$LINK: PUBCHEM SID:4012
CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9058781

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 203/129
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-0900000000-29d4a223bb44ded927b5
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  58.2 1542.18 16
  72.2 2180.11 23
  84.2 865.94 9
  98.3 41.43 1
  110.0 20.00 1
  111.4 7.87 1
  112.1 93661.40 999
  113.1 247.10 3
  116.7 8.26 1
  117.6 8.22 1
  119.0 35.26 1
  129.1 2230.10 24
  130.1 27.52 1
//