ACCESSION: MSBNK-Keio_Univ-KO008808
RECORD_TITLE: N1-Acetylspermine; LC-ESI-IT; MS3; m/z: 245/171; [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 A111
COMMENT: [MS2] KO008807

CH$NAME: N1-Acetylspermine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₈N₄O
CH$EXACT_MASS: 244.22631
CH$SMILES: NCCCNCCCCNCCCNC(C)=O
CH$IUPAC: InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
CH$LINK: CAS 77928-70-2
CH$LINK: CHEBI 17312
CH$LINK: KEGG C02567
CH$LINK: PUBCHEM 5564
CH$LINK: INCHIKEY GUNURVWAJRRUAV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40180274

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 0.65/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 245/171
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0udi-0900000000-54a2cb1d413b63cacb96
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  58.2 40.41 1
  68.3 4.35 1
  72.2 953.23 25
  73.0 28.50 1
  84.2 10.20 1
  85.0 16.05 1
  100.1 38167.30 999
  101.1 1816.45 48
  110.1 10.80 1
  112.2 94.06 2
  113.2 62.90 2
  116.0 23.45 1
  125.0 14.25 1
  127.2 14.50 1
  129.1 5.15 1
  134.1 1.60 1
  149.0 12.50 1
  152.1 16.65 1
  153.1 12.65 1
  154.1 6.35 1
  171.1 225.12 6
  172.1 3340.55 87
  189.0 250.77 7
  189.9 12.05 1
  198.2 1.70 1
//