ACCESSION: MSBNK-RIKEN_ReSpect-PT103690
RECORD_TITLE: [(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate, UDP-N-acetylgalactosamine, Uridine-5'-diphospho-N-acetylgalactosamine disodium salt, Uridine diphospho-2-acetamido-2-deoxy-D-galactose , UDP-GalNAc; LC-ESI-QTOF; MS2
DATE: 2008.07.25
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$NAME: [(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CH$NAME: UDP-N-acetylgalactosamine
CH$NAME: Uridine-5'-diphospho-N-acetylgalactosamine disodium salt
CH$NAME: Uridine diphospho-2-acetamido-2-deoxy-D-galactose
CH$NAME: UDP-GalNAc
CH$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$LINK: CAS 7277-98-7
CH$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 POSITIVE
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 608.08937

PK$SPLASH: splash10-0udr-1960000000-6ceaa442b144ea3c15f7
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  96.0432 11.76 126
  98.0603 10.73 115
  105.0705 17.42 186
  121.066 12.26 131
  126.0564 14.36 154
  138.0568 23.88 255
  144.0667 31.34 335
  168.067 10.96 117
  175.0224 7.621 81
  186.0761 38.83 415
  204.0888 93.43 999
  235.0529 8.119 87
  295.0777 9.228 99
  355.1045 6.475 69
  415.1355 8.053 86
  608.0894 4.779 51
  727.24 4.746 51
//