MassBank Record: MSBNK-RIKEN_ReSpect-PT203710
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
//