ACCESSION: MSBNK-RIKEN_ReSpect-PS014705
RECORD_TITLE: Hypoxantindeoxyriboside, 2'-Deoxyinosine, dI, 9-(2-Deoxy-beta-D-ribofuranosyl)hypoxanthine; 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, D5287.
COMMENT: PRIMe compound in-house ID 147
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$NAME: Hypoxantindeoxyriboside
CH$NAME: 2'-Deoxyinosine
CH$NAME: dI
CH$NAME: 9-(2-Deoxy-beta-D-ribofuranosyl)hypoxanthine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Inosine
CH$FORMULA: C₁₀H₁₂N₄O₄
CH$EXACT_MASS: 252.23
CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O
CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)
CH$LINK: CAS 890-38-0
CH$LINK: KEGG C05512
CH$LINK: PUBCHEM CID:65058
CH$LINK: INCHIKEY VGONTNSXDCQUGY-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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 253.26

PK$SPLASH: splash10-000i-3900000000-ddd2d89a06e2e5c0f7b6
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.0 3092.0 57
  42.0 2329.0 43
  43.0 9217.0 170
  44.0 4884.0 90
  45.0 13197.0 244
  69.0 2808.0 52
  110.0 5034.0 93
  119.0 2617.0 48
  135.0 6443.0 119
  136.0 30523.0 564
  137.0 54073.0 999
  138.0 3497.0 65
//