ACCESSION: MSBNK-RIKEN_ReSpect-PT207250
RECORD_TITLE: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate, UDP-glucose Disodium Salt, Uridine-5'-diphospho-glucose, UDP-glucose, UDPG, UDP-Glc, UDP-glucopyranoside; 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$NAME: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CH$NAME: UDP-glucose Disodium Salt
CH$NAME: Uridine-5'-diphospho-glucose
CH$NAME: UDP-glucose
CH$NAME: UDPG
CH$NAME: UDP-Glc
CH$NAME: UDP-glucopyranoside
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Uridine phosphate
CH$FORMULA: C₁₅H₂₄N₂O₁₇P₂
CH$EXACT_MASS: 566.306
CH$SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)
CH$LINK: CAS 133-89-1
CH$LINK: INCHIKEY HSCJRCZFDFQWRP-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 565.04722

PK$SPLASH: splash10-0100-9117060000-ffda65970654fdf0ee77
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  78.9607 2018.0 718
  96.9709 1345.0 479
  158.9265 625.4 223
  241.0142 547.0 195
  323.0306 2807.0 999
  565.0472 2533.0 901
//