ACCESSION: MSBNK-Keio_Univ-KO008860
RECORD_TITLE: Adenosine; LC-ESI-IT; MS2; m/z: 268; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$LINK: PUBCHEM CID:60961
CH$LINK: INCHIKEY OIRDTQYFTABQOQ-KQYNXXCUSA-N
CH$LINK: COMPTOX DTXSID1022558

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.75

MS$FOCUSED_ION: PRECURSOR_M/Z 268
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000i-0900000000-cda34117888d584ca7b7
PK$ANNOTATION: m/z struct. num formula mass
  136.1 1 1 C5H6N5 136.06232
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  83.2 108.99 1
  85.1 694.11 1
  92.0 431.87 1
  94.1 535.05 1
  96.1 275.09 1
  99.0 3091.78 2
  103.0 714.22 1
  109.1 84.22 1
  115.1 292.01 1
  119.0 3484.90 2
  125.1 469.04 1
  133.0 1151.93 1
  136.1 1953727.94 999
  137.0 18254.52 9
  139.7 101.79 1
  149.4 86.65 1
  153.1 622.83 1
  155.0 978.57 1
  156.1 703.39 1
  156.9 197.05 1
  171.1 86.92 1
  178.1 735.84 1
  181.2 193.63 1
  186.9 269.99 1
  187.9 101.29 1
  202.1 1732.42 1
  204.0 78.84 1
  205.1 844.43 1
  210.9 1742.68 1
  212.0 460.04 1
  216.9 431.88 1
  222.1 224.56 1
  232.0 380.54 1
  236.1 112.36 1
  237.1 70.10 1
  248.9 1024.85 1
  250.1 1521.02 1
  251.1 3306.27 2
  268.1 1906.89 1
//