ACCESSION: MSBNK-RIKEN_ReSpect-PT206040
RECORD_TITLE: [(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl] hydrogen phosphate, UDP-Xly, UDP-xylose; 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$NAME: [(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl] hydrogen phosphate
CH$NAME: UDP-Xly
CH$NAME: UDP-xylose
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Uridine phosphate
CH$FORMULA: C₁₄H₂₂N₂O₁₆P₂
CH$EXACT_MASS: 536.28
CH$SMILES: C1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O
CH$IUPAC: InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)
CH$LINK: INCHIKEY DQQDLYVHOTZLOR-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 535.03666

PK$SPLASH: splash10-00g0-9338060000-15b4baae2a1370599357
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  78.9604 1510.0 724
  96.9706 966.7 463
  111.0208 256.7 123
  138.9814 110.7 53
  150.981 108.7 52
  158.9264 467.7 224
  174.9811 45.94 22
  192.9918 66.92 32
  211.0032 409.5 196
  272.9583 194.4 93
  280.025 115.2 55
  290.9695 122.7 59
  305.0214 60.39 29
  323.0301 2084.0 999
  384.9874 189.2 91
  535.0367 1657.0 794
//