ACCESSION: MSBNK-Keio_Univ-KO009230
RECORD_TITLE: Spermine; LC-ESI-IT; MS2; m/z: 203; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

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

PK$SPLASH: splash10-004i-0900000000-85dd13e7835fce38f035
PK$ANNOTATION: m/z struct. num formula mass
  112.1 0 1 C7H14N 112.11262
  129.1 0 1 C7H17N2 129.13917
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  58.2 1363.61 2
  70.2 170.68 1
  72.2 3495.71 6
  75.2 15.07 1
  84.1 6680.36 11
  98.1 23.09 1
  111.0 40.47 1
  112.1 138018.70 233
  113.2 183.51 1
  115.1 415.90 1
  119.1 157.55 1
  120.8 232.83 1
  127.2 28.86 1
  128.2 32.95 1
  129.1 592682.28 999
  129.8 46.28 1
  130.6 84.94 1
  132.2 1520.18 3
  133.0 150.71 1
  134.0 69.56 1
  135.0 94.73 1
  136.9 21.82 1
  143.1 120.40 1
  143.8 16.56 1
  145.1 50.05 1
  146.1 35.09 1
  156.1 67.56 1
  157.1 26.56 1
  159.1 42.07 1
  160.1 243.77 1
  161.2 594.10 1
  166.9 62.68 1
  170.1 163.38 1
  171.0 228.90 1
  174.2 226.88 1
  175.0 108.28 1
  180.8 325.74 1
  185.0 450.64 1
  186.2 265.71 1
  187.3 255.98 1
  189.1 221.36 1
  203.1 867.89 1
  204.2 170.52 1
  227.2 47.19 1
  228.1 102.24 1
//