ACCESSION: MSBNK-Keio_Univ-KO002041
RECORD_TITLE: Adenosine; 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 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 40 V

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

PK$SPLASH: splash10-000i-1900000000-23bcec0b5be3fa4e10ed
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  41.200 69307.0 1
  42.900 178218.0 2
  45.100 128713.0 2
  55.200 772278.0 10
  57.200 1747526.5 23
  59.100 490099.5 6
  61.000 420792.5 6
  65.800 39604.0 1
  68.800 777228.5 10
  71.200 549505.5 7
  73.000 1138615.0 15
  73.900 722773.0 10
  78.600 39604.0 1
  78.900 89109.0 1
  84.900 1173268.5 16
  87.200 138614.0 2
  89.700 29703.0 1
  92.400 19802.0 1
  93.000 44554.5 1
  94.100 400990.5 5
  97.200 321782.5 4
  107.100 29703.0 1
  109.300 178218.0 2
  115.100 113861.5 2
  119.100 2361388.5 31
  121.200 1029704.0 14
  133.200 39604.0 1
  134.600 69307.0 1
  136.000 75549580.5 999
  137.100 173267.5 2
  138.300 128713.0 2
  148.400 19802.0 1
  163.200 64356.5 1
  177.800 54455.5 1
//