ACCESSION: MSBNK-Keio_Univ-KO008949
RECORD_TITLE: 5'-Deoxyadenosine; LC-ESI-IT; MS3; m/z: 252/136; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D082
COMMENT: [MS2] KO008948

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: PUBCHEM 7603
CH$LINK: INCHIKEY XGYIMTFOTBMPFP-KQYNXXCUSA-N

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.65/0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 252/136
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00n0-1900000000-685dbade42a0badfa410
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  94.0 15.22 692
  117.9 2.31 105
  119.1 18.08 822
  136.2 7.19 327
  137.1 2.69 122
  171.1 4.06 185
  175.1 16.60 755
  187.1 21.97 999
  188.1 0.85 39
  189.1 2.00 91
  229.2 4.58 208
  249.1 1.08 49
//