ACCESSION: MSBNK-Keio_Univ-KO002271
RECORD_TITLE: N8-Acetylspermidine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0089-9100000000-e42a1f8955afadd5f50d
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  30.200 351485.5 5
  41.100 648515.5 9
  42.200 163366.5 2
  43.200 1237625.0 17
  43.900 168317.0 2
  55.300 4054459.5 57
  56.000 267327.0 4
  57.200 69307.0 1
  58.300 26331709.5 371
  60.200 3797033.5 53
  66.900 153465.5 2
  67.900 79208.0 1
  69.100 178218.0 3
  69.900 5519807.5 78
  71.300 54455.5 1
  72.000 58495108.0 823
  74.000 19802.0 1
  75.100 79208.0 1
  76.900 69307.0 1
  78.900 79208.0 1
  82.000 688119.5 10
  83.400 113861.5 2
  84.200 70985219.5 999
  85.900 39604.0 1
  87.800 19802.0 1
  91.200 79208.0 1
  96.200 242574.5 3
  97.800 391089.5 6
  99.000 173267.5 2
  100.000 207921.0 3
  101.300 14851.5 1
  106.700 19802.0 1
  107.300 29703.0 1
  110.100 242574.5 3
  112.300 11465358.0 161
  114.000 14138628.0 199
  125.000 74257.5 1
  126.800 24752.5 1
  130.200 54455.5 1
  143.200 99010.0 1
  145.000 103960.5 1
  171.400 232673.5 3
//