ACCESSION: MSBNK-RIKEN_ReSpect-PT203710
RECORD_TITLE: Uridine-diphosphate-glucuronic acid, Uridine-5'-diphosphoglucuronic acid trisodium salt , UDP-GlcA, UDP-Glucuronate, UDPGA, (2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, UDP-Glucopyranosuronic Acid ; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

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: (2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
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: INCHIKEY HDYANYHVCAPMJV-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 579.02649

PK$SPLASH: splash10-0fb9-6935580000-b318343ac4c63183c04d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  78.9602 338.9 563
  96.9703 121.8 202
  111.0203 181.3 301
  158.9253 415.4 690
  174.9807 19.61 33
  192.9915 28.74 48
  211.003 19.93 33
  254.992 141.4 235
  272.9568 101.0 168
  290.9683 18.29 30
  305.0202 67.33 112
  323.0293 211.8 352
  384.9875 85.01 141
  402.9958 398.0 661
  579.0265 601.2 999
//