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MassBank Record: MSBNK-RIKEN_ReSpect-PT203693

[(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

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PT203693
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: 2008.07.28
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$NAME: [(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CH$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 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$SPLASH: splash10-05cr-5796100000-28a7cdf50cd872a70c19
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  78.9601 1496.0 762
  96.9703 783.6 399
  111.0202 576.3 294
  158.9255 1835.0 935
  174.9803 202.1 103
  176.9357 649.5 331
  211.0011 110.8 56
  260.9576 244.0 124
  264.0282 196.0 100
  272.9575 1961.0 999
  282.0391 1203.0 613
  300.0496 227.8 116
  305.0194 383.9 196
  323.0296 451.0 230
  362.0054 290.7 148
  384.9845 1423.0 725
  402.9949 522.6 266
  606.0738 119.6 61
//

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