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MassBank Record: PS014709

Hypoxantindeoxyriboside, 2'-Deoxyinosine, dI, 9-(2-Deoxy-beta-D-ribofuranosyl)hypoxanthine; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS014709
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 251.23

PK$SPLASH: splash10-000i-0910000000-55643a77b4c7849cc7e5
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  134.0 15021.0 169
  135.0 88761.0 999
  161.0 3060.0 34
  251.0 22441.0 253
//

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