ACCESSION: MSBNK-Keio_Univ-KO002744
RECORD_TITLE: 5'-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 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 40 V

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

PK$SPLASH: splash10-000i-3900000000-97cb5373efd784d8bc46
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  36.300 24752.5 1
  43.100 272277.5 13
  45.000 108911.0 5
  54.900 59406.0 3
  57.300 1079209.0 51
  58.800 69307.0 3
  66.800 29703.0 1
  68.300 29703.0 1
  69.000 173267.5 8
  71.100 668317.5 32
  72.100 1376239.0 65
  73.200 881189.0 42
  76.900 242574.5 11
  79.100 3504954.0 166
  81.100 64356.5 3
  83.100 79208.0 4
  85.300 44554.5 2
  90.700 69307.0 3
  93.300 39604.0 2
  94.300 188119.0 9
  95.100 74257.5 4
  96.800 14851.5 1
  101.100 74257.5 4
  101.400 44554.5 2
  103.300 34653.5 2
  105.100 762377.0 36
  109.400 143564.5 7
  111.100 29703.0 1
  114.100 816832.5 39
  117.100 29703.0 1
  119.200 1044555.5 49
  120.900 44554.5 2
  123.200 702971.0 33
  130.800 19802.0 1
  136.100 21103981.5 999
  136.900 59406.0 3
  179.600 34653.5 2
//