ACCESSION: MSBNK-Keio_Univ-KO002742
RECORD_TITLE: 5'-Deoxyadenosine; 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 D082

CH$NAME: 5'-Deoxyadenosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₃N₅O₃
CH$EXACT_MASS: 251.10184
CH$SMILES: C[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
CH$IUPAC: InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
CH$LINK: CAS 4754-39-6
CH$LINK: CHEBI 17319
CH$LINK: KEGG C05198
CH$LINK: NIKKAJI J103.510J
CH$LINK: PUBCHEM SID:7603
CH$LINK: INCHIKEY XGYIMTFOTBMPFP-KQYNXXCUSA-N

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

PK$SPLASH: splash10-000i-0900000000-bc60a46e6751486debe1
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  12.900 19802.0 1
  54.400 247525.0 6
  57.200 1099011.0 26
  71.000 2811884.0 66
  72.100 212871.5 5
  73.300 173267.5 4
  78.000 49505.0 1
  79.200 306931.0 7
  80.700 59406.0 1
  82.900 34653.5 1
  84.900 24752.5 1
  87.300 59406.0 1
  90.800 118812.0 3
  95.300 34653.5 1
  99.100 39604.0 1
  100.200 356436.0 8
  101.100 1366338.0 32
  104.900 445545.0 10
  106.800 64356.5 1
  109.500 64356.5 1
  110.400 49505.0 1
  111.200 232673.5 5
  113.400 366337.0 9
  114.200 1415843.0 33
  117.100 227723.0 5
  117.500 29703.0 1
  119.700 14851.5 1
  122.200 262376.5 6
  123.200 10792090.0 251
  124.800 19802.0 1
  129.100 108911.0 3
  131.000 3371290.5 79
  131.900 59406.0 1
  134.900 118812.0 3
  136.100 42871330.0 999
  140.900 39604.0 1
  144.200 39604.0 1
  145.400 14851.5 1
  147.900 29703.0 1
  149.400 24752.5 1
  163.600 19802.0 1
  170.900 29703.0 1
  173.800 24752.5 1
  175.100 113861.5 3
  177.300 34653.5 1
  178.500 24752.5 1
  184.200 44554.5 1
  189.200 49505.0 1
  192.100 331683.5 8
  199.400 143564.5 3
  203.100 44554.5 1
  217.600 386139.0 9
  220.400 84158.5 2
  234.500 29703.0 1
  235.400 1425744.0 33
  252.300 1856437.5 43
//