ACCESSION: MSBNK-RIKEN_ReSpect-PS014006
RECORD_TITLE: Adenine deoxyriboside, 2'-Deoxy-A, 9-(2-Deoxy-beta-D-ribofuranosyl)adenine, 2'-Deoxyadenosine monohydrate, dA; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, D7400.
COMMENT: PRIMe compound in-house ID 140
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Adenine deoxyriboside
CH$NAME: 2'-Deoxy-A
CH$NAME: 9-(2-Deoxy-beta-D-ribofuranosyl)adenine
CH$NAME: 2'-Deoxyadenosine monohydrate
CH$NAME: dA
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleoside CLASS3 Adenosine
CH$FORMULA: C₁₀H₁₃N₅O₃
CH$EXACT_MASS: 251.246
CH$SMILES: C1C(C(OC1N2C=NC3=C2N=CN=C3N)CO)O
CH$IUPAC: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)
CH$LINK: CAS 958-09-8
CH$LINK: KEGG C00559
CH$LINK: PUBCHEM CID:13730
CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 252.27

PK$SPLASH: splash10-000i-3900000000-8e138105fd934a51fefa
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  41.0 3124.0 60
  42.0 1696.0 33
  43.0 13611.0 261
  44.0 2008.0 39
  45.0 11560.0 222
  57.0 1655.0 32
  69.0 2117.0 41
  73.0 2289.0 44
  92.0 2061.0 40
  94.0 3048.0 59
  117.0 1735.0 33
  118.0 10757.0 207
  119.0 22430.0 431
  133.0 3228.0 62
  134.0 7159.0 138
  135.0 25046.0 481
  136.0 52006.0 999
  137.0 2891.0 56
//