ACCESSION: MSBNK-Keio_Univ-KO002039
RECORD_TITLE: Adenosine; 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 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 20 V

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

PK$SPLASH: splash10-000i-0910000000-1c53823486cd2c23f90e
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  54.900 19802.0 1
  57.000 84158.5 1
  58.800 138614.0 1
  69.200 64356.5 1
  72.600 89109.0 1
  74.100 1707922.5 13
  77.800 39604.0 1
  80.800 14851.5 1
  85.000 445545.0 3
  87.000 54455.5 1
  97.300 89109.0 1
  98.800 69307.0 1
  103.000 128713.0 1
  115.200 440594.5 3
  117.100 514852.0 4
  120.200 49505.0 1
  120.900 272277.5 2
  133.000 876238.5 7
  136.000 130331813.5 999
  138.100 1841586.0 14
  138.900 24752.5 1
  149.500 59406.0 1
  150.300 59406.0 1
  153.300 54455.5 1
  154.900 14851.5 1
  159.500 14851.5 1
  163.400 89109.0 1
  175.100 69307.0 1
  176.000 24752.5 1
  177.100 59406.0 1
  178.200 148515.0 1
  179.100 59406.0 1
  195.200 391089.5 3
  196.100 29703.0 1
  208.500 113861.5 1
  218.200 79208.0 1
  233.100 44554.5 1
  250.600 34653.5 1
  251.500 242574.5 2
  268.400 23014874.5 176
//