ACCESSION: MSBNK-Keio_Univ-KO002743
RECORD_TITLE: 5'-Deoxyadenosine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-000i-1900000000-aa5e98075bbd2c17e6e9
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  36.100 69307.0 2
  43.300 79208.0 2
  45.000 29703.0 1
  55.100 24752.5 1
  57.200 1400991.5 42
  59.200 74257.5 2
  64.500 14851.5 1
  69.000 118812.0 4
  69.400 19802.0 1
  71.200 1816833.5 54
  71.800 910892.0 27
  72.900 702971.0 21
  77.000 34653.5 1
  78.900 2792082.0 83
  81.000 74257.5 2
  83.300 143564.5 4
  87.000 64356.5 2
  88.000 39604.0 1
  88.700 19802.0 1
  89.200 59406.0 2
  91.500 198020.0 6
  93.800 34653.5 1
  95.000 74257.5 2
  99.300 59406.0 2
  100.000 301980.5 9
  100.800 589109.5 17
  105.200 777228.5 23
  106.000 29703.0 1
  107.000 49505.0 1
  108.800 69307.0 2
  111.300 148515.0 4
  114.400 2569309.5 76
  115.000 54455.5 2
  116.300 24752.5 1
  117.300 202970.5 6
  118.900 143564.5 4
  119.500 14851.5 1
  120.800 39604.0 1
  122.400 44554.5 1
  123.100 4371291.5 130
  129.300 24752.5 1
  131.100 594060.0 18
  133.400 59406.0 2
  136.200 33633697.0 999
  139.000 39604.0 1
  143.300 29703.0 1
  143.900 24752.5 1
  147.200 34653.5 1
  148.800 39604.0 1
  159.300 19802.0 1
  160.800 59406.0 2
  162.800 14851.5 1
  165.000 14851.5 1
  167.300 34653.5 1
  174.900 39604.0 1
  179.200 193069.5 6
  217.300 39604.0 1
  235.400 376238.0 11
//