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MassBank Record: MSBNK-RIKEN_ReSpect-PS069903

Deoxy-UDP, dUDP, 2'-Deoxy-Uridine-5'-Diphosphate; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS069903
RECORD_TITLE: Deoxy-UDP, dUDP, 2'-Deoxy-Uridine-5'-Diphosphate; 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 Juna bio, NU-901.
COMMENT: PRIMe compound in-house ID S0092
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$NAME: Deoxy-UDP
CH$NAME: dUDP
CH$NAME: 2'-Deoxy-Uridine-5'-Diphosphate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Uridine phosphate
CH$FORMULA: C9H14N2O11P2
CH$EXACT_MASS: 388.166
CH$SMILES: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)O
CH$IUPAC: InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)
CH$LINK: CAS 4208-67-7
CH$LINK: KEGG C01346
CH$LINK: PUBCHEM CID:145729
CH$LINK: INCHIKEY QHWZTVCCBMIIKE-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 389.37

PK$SPLASH: splash10-0a4i-1900000000-53befd5856b176b3f87f
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  82.0 17533.0 261
  105.0 67026.0 999
  106.0 24471.0 365
//

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