ACCESSION: MSBNK-Keio_Univ-KO002269
RECORD_TITLE: N8-Acetylspermidine; LC-ESI-QQ; MS2; CE:20 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 A112

CH$NAME: N8-Acetylspermidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₂₁N₃O
CH$EXACT_MASS: 187.16846
CH$SMILES: NCCCNCCCCNC(C)=O
CH$IUPAC: InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
CH$LINK: CAS 34450-15-2
CH$LINK: KEGG C01029
CH$LINK: PUBCHEM SID:4273
CH$LINK: INCHIKEY FONIWJIDLJEJTL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60158637

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 188
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01w0-0900000000-e68fd1aa92642ae4208d
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  50.800 44554.5 1
  57.400 39604.0 1
  58.200 5930699.0 27
  60.000 34653.5 1
  67.400 34653.5 1
  69.000 158416.0 1
  70.000 282178.5 1
  70.800 49505.0 1
  72.100 18401008.5 85
  75.100 2193071.5 10
  79.100 34653.5 1
  81.100 133663.5 1
  83.100 173267.5 1
  84.300 4757430.5 22
  85.000 39604.0 1
  86.000 108911.0 1
  86.800 188119.0 1
  89.300 74257.5 1
  93.100 163366.5 1
  94.900 79208.0 1
  96.800 153465.5 1
  98.000 99010.0 1
  98.900 1019803.0 5
  100.000 5712877.0 26
  100.900 79208.0 1
  105.200 49505.0 1
  105.700 39604.0 1
  107.200 79208.0 1
  108.900 79208.0 1
  110.000 34653.5 1
  111.400 212871.5 1
  112.200 30871318.0 143
  114.000 118782297.0 550
  115.300 19802.0 1
  117.000 1113862.5 5
  125.100 306931.0 1
  128.100 29703.0 1
  129.000 4084162.5 19
  130.200 1103961.5 5
  131.200 23113884.5 107
  135.000 212871.5 1
  143.100 6297036.0 29
  146.200 460396.5 2
  151.900 14851.5 1
  153.100 400990.5 2
  154.100 49505.0 1
  155.900 59406.0 1
  157.100 292079.5 1
  170.400 4836638.5 22
  171.300 183658599.5 851
  173.200 103960.5 1
  186.400 39604.0 1
  188.300 215693285.0 999
  189.400 44554.5 1
//