ACCESSION: MSBNK-Keio_Univ-KO008810
RECORD_TITLE: N1-Acetylspermine; LC-ESI-IT; MS4; m/z: 245/171/100; [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: [MS3] KO008808

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$MASS_SPECTROMETRY: MS_TYPE MS4
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.65/0.60/0.45

MS$FOCUSED_ION: PRECURSOR_M/Z 245/171/100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0udi-1900000000-92a251b4b894d28948c1
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  58.1 1.09 6
  72.1 35.73 187
  100.1 190.73 999
  101.1 22.72 119
//