ACCESSION: MSBNK-Keio_Univ-KO002042
RECORD_TITLE: Adenosine; 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 A007

CH$NAME: Adenosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₃N₅O₄
CH$EXACT_MASS: 267.09675
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
CH$LINK: CAS 58-61-7
CH$LINK: CHEBI 16335
CH$LINK: CHEMPDB ADN
CH$LINK: KEGG C00212
CH$LINK: NIKKAJI J4.501B
CH$LINK: PUBCHEM CID:60961
CH$LINK: INCHIKEY OIRDTQYFTABQOQ-KQYNXXCUSA-N
CH$LINK: COMPTOX DTXSID1022558

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$FOCUSED_ION: PRECURSOR_M/Z 268
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-2900000000-60219ac7d9220e297492
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  41.100 113861.5 5
  43.100 217822.0 9
  44.800 183168.5 8
  55.300 678218.5 29
  57.200 970298.0 42
  59.000 232673.5 10
  61.400 351485.5 15
  69.100 683169.0 30
  71.200 683169.0 30
  73.100 500000.5 22
  74.000 202970.5 9
  76.700 24752.5 1
  78.900 59406.0 3
  79.100 79208.0 3
  84.900 490099.5 21
  92.000 118812.0 5
  93.100 113861.5 5
  94.300 891090.0 39
  97.100 54455.5 2
  104.300 19802.0 1
  109.400 361386.5 16
  111.800 14851.5 1
  119.100 5554461.0 241
  121.200 301980.5 13
  134.200 49505.0 2
  136.100 23000023.0 999
  137.300 257426.0 11
//