ACCESSION: MSBNK-Keio_Univ-KO002270
RECORD_TITLE: N8-Acetylspermidine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-03k9-7900000000-287b3decd26c7daeb830
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  30.300 74257.5 1
  41.000 173267.5 2
  43.100 242574.5 2
  44.000 59406.0 1
  47.800 14851.5 1
  55.300 900991.0 8
  57.300 44554.5 1
  58.300 31386170.0 276
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  69.100 356436.0 3
  70.200 3059409.0 27
  72.100 85435729.0 753
  72.800 49505.0 1
  73.800 89109.0 1
  75.100 668317.5 6
  77.100 24752.5 1
  78.800 29703.0 1
  80.900 49505.0 1
  82.000 133663.5 1
  83.100 94059.5 1
  84.100 60034713.5 529
  86.000 24752.5 1
  87.000 74257.5 1
  87.300 74257.5 1
  88.900 29703.0 1
  90.900 44554.5 1
  93.100 79208.0 1
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  95.800 188119.0 2
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  98.900 688119.5 6
  100.000 1985150.5 17
  101.300 188119.0 2
  107.100 79208.0 1
  107.400 49505.0 1
  109.200 103960.5 1
  109.900 341584.5 3
  112.300 64282242.5 566
  114.000 113420905.5 999
  125.100 292079.5 3
  125.900 99010.0 1
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  143.100 3024755.5 27
  145.000 103960.5 1
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  157.100 173267.5 2
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  171.200 21787150.5 192
  188.500 2103962.5 19
//