ACCESSION: MSBNK-Keio_Univ-KO002741
RECORD_TITLE: 5'-Deoxyadenosine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0udi-0490000000-2d56a55a6dcc84b79cbb
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  53.900 217822.0 4
  57.000 103960.5 2
  71.200 866337.5 16
  71.800 935644.5 17
  77.800 54455.5 1
  79.900 19802.0 1
  90.000 183168.5 3
  90.900 49505.0 1
  93.700 49505.0 1
  100.000 633664.0 12
  101.000 381188.5 7
  104.900 64356.5 1
  105.400 24752.5 1
  108.400 123762.5 2
  110.800 19802.0 1
  113.100 5782184.0 108
  113.800 331683.5 6
  116.100 34653.5 1
  118.100 198020.0 4
  121.000 54455.5 1
  122.400 663367.0 12
  123.200 10663377.0 199
  131.000 7455453.0 139
  134.900 19802.0 1
  136.200 9430702.5 176
  141.200 44554.5 1
  143.800 44554.5 1
  144.400 49505.0 1
  152.300 123762.5 2
  152.700 19802.0 1
  156.900 29703.0 1
  161.400 64356.5 1
  166.000 49505.0 1
  175.100 94059.5 2
  176.600 19802.0 1
  180.500 29703.0 1
  184.400 24752.5 1
  185.500 69307.0 1
  189.400 59406.0 1
  192.200 257426.0 5
  199.000 59406.0 1
  202.400 108911.0 2
  203.200 212871.5 4
  207.500 64356.5 1
  215.900 24752.5 1
  217.500 990100.0 18
  220.400 569307.5 11
  234.200 202970.5 4
  235.200 12801993.0 238
  252.300 53658469.5 999
//