ACCESSION: MSBNK-RIKEN_ReSpect-PT203703
RECORD_TITLE: [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate, Uridine-5'-diphospho-N-acetylglucosamine sodium salt , UDPAG, UDP-GlcNAc, UDP-N-acetylglucosamine; 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$NAME: [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CH$NAME: Uridine-5'-diphospho-N-acetylglucosamine sodium salt
CH$NAME: UDPAG
CH$NAME: UDP-GlcNAc
CH$NAME: UDP-N-acetylglucosamine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Nucleotide CLASS3 Uridine phosphate
CH$FORMULA: C₁₇H₂₇N₃O₁₇P₂
CH$EXACT_MASS: 607.359
CH$SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
CH$IUPAC: InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)
CH$LINK: CAS 528-04-1
CH$LINK: INCHIKEY LFTYTUAZOPRMMI-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 30 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 606.07377

PK$SPLASH: splash10-05cr-4796000000-6c09aa3a2dac66281973
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  78.9599 1924.0 758
  96.9698 793.1 312
  111.0203 544.0 214
  158.9251 2244.0 884
  174.98 281.0 111
  176.9359 1011.0 398
  260.9575 363.4 143
  264.0286 175.6 69
  272.9576 2536.0 999
  282.0388 1899.0 748
  300.0489 321.5 127
  305.019 388.5 153
  323.0292 434.2 171
  343.9947 149.2 59
  362.005 383.3 151
  384.9844 1834.0 722
  402.9955 416.2 164
  606.0738 141.2 56
//