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MassBank Record: MSBNK-RIKEN_ReSpect-PS063307

dURD, dU, Deoxyribose uracil, (+)-2'-Deoxyuridine, 1-(2-Deoxy-beta-D-ribofuranosyl)uracil, Uracil deoxyriboside; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS063307
RECORD_TITLE: dURD, dU, Deoxyribose uracil, (+)-2'-Deoxyuridine, 1-(2-Deoxy-beta-D-ribofuranosyl)uracil, Uracil deoxyriboside; 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 Wako, 327-69541.
COMMENT: PRIMe compound in-house ID S0016
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$NAME: dURD
CH$NAME: dU
CH$NAME: Deoxyribose uracil
CH$NAME: (+)-2'-Deoxyuridine
CH$NAME: 1-(2-Deoxy-beta-D-ribofuranosyl)uracil
CH$NAME: Uracil deoxyriboside
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleoside CLASS3 Uridine
CH$FORMULA: C9H12N2O5
CH$EXACT_MASS: 228.204
CH$SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)CO)O
CH$IUPAC: InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)
CH$LINK: CAS 951-78-0
CH$LINK: KEGG C00526
CH$LINK: PUBCHEM CID:13712
CH$LINK: INCHIKEY MXHRCPNRJAMMIM-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 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 227.22

PK$SPLASH: splash10-004i-0090000000-232fc64ba308dded5dca
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  226.0 22894.0 102
  227.0 223219.0 999
//

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