ACCESSION: MSBNK-RIKEN-PR100621
RECORD_TITLE: Uridine 5'-diphospho-N-acetylglucosamine; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Uridine 5'-diphospho-N-acetylglucosamine
CH$NAME: UDPAG
CH$NAME: UDP-GlcNAc
CH$NAME: UDP-N-acetylglucosamine
CH$COMPOUND_CLASS: Nucleotide-carbohydrates
CH$FORMULA: C₁₇H₂₇N₃O₁₇P₂
CH$EXACT_MASS: 607.08157
CH$SMILES: OCC(O1)C(O)C(O)C(NC(C)=O)C1OP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2N(C=3)C(=O)NC(=O)C3
CH$IUPAC: InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
CH$LINK: CAS 528-04-1
CH$LINK: CHEMSPIDER 393240
CH$LINK: KEGG C00043
CH$LINK: KNAPSACK C00019358
CH$LINK: PUBCHEM CID:445675
CH$LINK: INCHIKEY LFTYTUAZOPRMMI-CFRASDGPSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 606.07377
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-05cr-4796000000-6c09aa3a2dac66281973
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  78.9599 1924 758
  96.9698 793.1 312
  111.0203 544 214
  158.9251 2244 884
  174.9800 281 111
  176.9359 1011 398
  260.9575 363.4 143
  264.0286 175.6 69
  272.9576 2536 999
  282.0388 1899 748
  300.0489 321.5 127
  305.0190 388.5 153
  323.0292 434.2 171
  343.9947 149.2 59
  362.0050 383.3 151
  384.9844 1834 722
  402.9955 416.2 164
  606.0738 141.2 56
//