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

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.
  30.200 103960.5 3
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  55.200 193069.5 6
  56.300 108911.0 3
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  58.300 3435647.0 103
  66.900 99010.0 3
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  70.200 925743.5 28
  72.200 9920802.0 297
  79.100 217822.0 7
  80.200 158416.0 5
  82.400 183168.5 5
  84.200 33371320.5 999
  91.400 29703.0 1
  92.300 99010.0 3
  93.300 84158.5 3
  96.400 64356.5 2
  98.300 217822.0 7
  100.200 8594068.0 257
  106.200 945545.5 28
  109.100 34653.5 1
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  112.200 8628721.5 258
  119.200 19802.0 1
  120.300 915842.5 27
  121.000 212871.5 6
  127.300 39604.0 1
  129.800 24752.5 1
//