ACCESSION: MSBNK-Keio_Univ-KO002729
RECORD_TITLE: 2'-Deoxyadenosine; 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 D069

CH$NAME: 2'-Deoxyadenosine
CH$NAME: Deoxyadenosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₃N₅O₃
CH$EXACT_MASS: 251.10184
CH$SMILES: OC[C@@H](O1)[C@@H](O)C[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
CH$IUPAC: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
CH$LINK: CAS 958-09-8
CH$LINK: CHEBI 17256
CH$LINK: KEGG C00559
CH$LINK: NIKKAJI J80.042B
CH$LINK: PUBCHEM SID:3839
CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-RRKCRQDMSA-N
CH$LINK: COMPTOX DTXSID10883624

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$FOCUSED_ION: PRECURSOR_M/Z 252
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-5900000000-f950493ce420caae6a66
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  35.800 19802.0 2
  41.000 44554.5 4
  43.100 425743.0 37
  45.200 108911.0 9
  52.900 14851.5 1
  55.200 103960.5 9
  57.400 1054456.5 91
  59.100 99010.0 9
  61.400 39604.0 3
  69.200 509901.5 44
  71.100 826733.5 71
  73.000 608911.5 52
  77.000 227723.0 20
  79.000 3732677.0 321
  81.300 217822.0 19
  83.100 282178.5 24
  91.200 148515.0 13
  94.000 173267.5 15
  99.300 257426.0 22
  99.900 158416.0 14
  101.100 158416.0 14
  103.100 59406.0 5
  105.000 930694.0 80
  106.700 54455.5 5
  107.400 29703.0 3
  108.900 153465.5 13
  111.100 49505.0 4
  115.000 29703.0 3
  117.200 138614.0 12
  119.100 782179.0 67
  120.400 19802.0 2
  123.100 811882.0 70
  130.100 1024753.5 88
  135.100 24752.5 2
  136.000 11613873.0 999
  136.900 54455.5 5
  141.300 9901.0 1
  147.100 34653.5 3
  166.000 74257.5 6
  170.700 14851.5 1
//