ACCESSION: MSBNK-Keio_Univ-KO008807
RECORD_TITLE: N1-Acetylspermine; LC-ESI-IT; MS2; m/z: 245; [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 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 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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.65

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

PK$SPLASH: splash10-00b9-0910000000-e41b450aa8714c83814b
PK$ANNOTATION: m/z struct. num formula mass
  84.2 0 1 C5H10N 84.08132
  99.1 1 1 C5H11N2 99.09222
  100.1 1 1 C5H10NO 100.07624
  112.1 0 1 C7H14N 112.11262
  129.1 0 1 C7H17N2 129.13917
  171.1 1 1 C9H19N2O 171.14974
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  70.2 54.17 1
  72.2 7801.83 7
  76.1 631.10 1
  81.0 401.44 1
  82.2 53.68 1
  84.2 21611.48 21
  86.2 339.63 1
  96.5 118.33 1
  99.1 50113.97 48
  100.1 187264.95 179
  101.0 984.91 1
  105.0 558.14 1
  110.1 134.65 1
  111.0 489.59 1
  112.1 257980.85 247
  113.4 344.50 1
  117.1 339.80 1
  127.1 65.01 1
  128.3 102.92 1
  129.1 1027531.01 983
  130.2 3416.95 3
  131.1 450.64 1
  133.1 126.24 1
  139.0 301.55 1
  146.1 210.59 1
  153.1 65.19 1
  162.9 565.36 1
  169.1 181.36 1
  170.4 420.80 1
  171.1 1044616.50 999
  172.1 1107.99 1
  177.1 190.85 1
  183.2 259.40 1
  185.1 45.86 1
  186.9 716.82 1
  188.2 215.65 1
  189.1 1075.69 1
  203.4 133.89 1
  210.2 970.36 1
  216.1 616.99 1
  226.5 323.26 1
  227.2 313810.51 300
  228.2 2008.80 2
  229.0 145.60 1
  245.2 10968.19 10
//