ACCESSION: MSBNK-Keio_Univ-KO002730
RECORD_TITLE: 2'-Deoxyadenosine; 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 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 50 V

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

PK$SPLASH: splash10-004r-8900000000-61ed5b4b3e748a449803
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  40.900 89109.0 35
  43.100 272277.5 107
  45.000 138614.0 54
  57.100 420792.5 165
  67.100 49505.0 19
  69.100 247525.0 97
  71.100 143564.5 56
  72.700 207921.0 82
  76.800 623763.0 245
  79.000 1698021.5 667
  80.800 74257.5 29
  83.200 113861.5 45
  91.800 64356.5 25
  92.400 44554.5 17
  93.200 14851.5 6
  94.100 242574.5 95
  95.000 99010.0 39
  102.800 24752.5 10
  105.300 306931.0 121
  107.300 54455.5 21
  109.100 128713.0 51
  116.800 9901.0 4
  119.200 1232674.5 484
  123.000 64356.5 25
  129.900 356436.0 140
  136.200 2544557.0 999
  165.900 9901.0 4
//