ACCESSION: MSBNK-Keio_Univ-KO002745
RECORD_TITLE: 5'-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 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 50 V

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

PK$SPLASH: splash10-000i-5900000000-fc447cfd2476fd6fc248
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  41.300 44554.5 8
  43.000 207921.0 39
  44.900 99010.0 19
  55.300 123762.5 23
  57.200 351485.5 66
  66.800 39604.0 7
  68.700 29703.0 6
  70.900 89109.0 17
  72.100 688119.5 129
  73.100 331683.5 62
  77.000 500000.5 93
  79.200 1534655.0 287
  81.300 54455.5 10
  82.500 29703.0 6
  87.300 19802.0 4
  91.000 89109.0 17
  91.900 69307.0 13
  94.200 450495.5 84
  95.500 44554.5 8
  105.000 341584.5 64
  108.800 118812.0 22
  114.500 9901.0 2
  119.300 1668318.5 312
  123.300 94059.5 18
  131.300 14851.5 3
  136.200 5346540.0 999
  137.100 69307.0 13
//