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MassBank Record: PS037107

Uridine-diphosphate-glucuronic acid, Uridine-5'-diphosphoglucuronic acid trisodium salt , UDP-GlcA, UDP-Glucuronate, UDPGA, UDP-Glucopyranosuronic Acid ; LC-ESI-QQ; MS2

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

ACCESSION: PS037107
RECORD_TITLE: Uridine-diphosphate-glucuronic acid, Uridine-5'-diphosphoglucuronic acid trisodium salt , UDP-GlcA, UDP-Glucuronate, UDPGA, UDP-Glucopyranosuronic Acid ; 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, U6751.
COMMENT: PRIMe compound in-house ID 371
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$NAME: Uridine-diphosphate-glucuronic acid
CH$NAME: Uridine-5'-diphosphoglucuronic acid trisodium salt
CH$NAME: UDP-GlcA
CH$NAME: UDP-Glucuronate
CH$NAME: UDPGA
CH$NAME: UDP-Glucopyranosuronic Acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Uridine phosphate
CH$FORMULA: C15H22N2O18P2
CH$EXACT_MASS: 580.289
CH$SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)
CH$LINK: CAS 2616-64-0
CH$LINK: KEGG C00167
CH$LINK: PUBCHEM CID:17473
CH$LINK: INCHIKEY HDYANYHVCAPMJV-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 579.41

PK$SPLASH: splash10-004i-0000090000-766a439d8af0b9401748
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  578.0 31392.0 135
  579.0 232997.0 999
  580.0 31394.0 135
//

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