MassBank Record: KO002267

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N1-Acetylspermine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO002267
RECORD_TITLE: N1-Acetylspermine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A111

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$LINK: COMPTOX DTXSID40180274
CH$LINK: INCHIKEY GUNURVWAJRRUAV-UHFFFAOYSA-N
CH$LINK: KEGG C02567
CH$LINK: PUBCHEM SID:5564

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 245
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9300000000-0ab0b3f7fb3eb674343e
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  30.2 103960.0 3.0
  41.3 39604.0 1.0
  55.2 193070.0 6.0
  56.3 108911.0 3.0
  56.9 54455.5 2.0
  58.3 3435650.0 103.0
  66.9 99010.0 3.0
  67.8 108911.0 3.0
  69.0 188119.0 6.0
  70.2 925744.0 28.0
  72.2 9920800.0 297.0
  79.1 217822.0 7.0
  80.2 158416.0 5.0
  82.4 183168.0 5.0
  84.2 3.33713E7 999.0
  91.4 29703.0 1.0
  92.3 99010.0 3.0
  93.3 84158.5 3.0
  96.4 64356.5 2.0
  98.3 217822.0 7.0
  100.2 8594070.0 257.0
  106.2 945546.0 28.0
  109.1 34653.5 1.0
  110.5 193070.0 6.0
  112.2 8628720.0 258.0
  119.2 19802.0 1.0
  120.3 915842.0 27.0
  121.0 212872.0 6.0
  127.3 39604.0 1.0
  129.8 24752.5 1.0
//