ACCESSION: MSBNK-RIKEN-PR100758
RECORD_TITLE: UDP-D-Galactose; LC-ESI-QTOF; MS2; CE:Ramp 5-60 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$NAME: UDP-Galactose
CH$NAME: UDP-Gal
CH$NAME: Uridine-5'-diphosphogalactose
CH$NAME: UDP-D-galactopyranose
CH$NAME: UDP-D-Galactose
CH$COMPOUND_CLASS: Nucleotide-carbohydrates
CH$FORMULA: C₁₅H₂₄N₂O₁₇P₂
CH$EXACT_MASS: 566.05502
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2N(C=3)C(=O)NC(=O)C3
CH$IUPAC: InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1
CH$LINK: CAS 2956-16-3
CH$LINK: CHEMSPIDER 17069
CH$LINK: KEGG C00052
CH$LINK: KNAPSACK C00007390
CH$LINK: PUBCHEM CID:23724458
CH$LINK: INCHIKEY HSCJRCZFDFQWRP-ABVWGUQPSA-N
CH$LINK: COMPTOX DTXSID60903962

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 565.04722
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0100-9428070000-22e8eb5a9b151835ecd7
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  78.9604 1896 721
  96.9706 1137 433
  111.0208 346.8 132
  138.9812 140.3 53
  150.9810 140.3 53
  158.9264 776.9 296
  211.0025 275.3 105
  241.0131 157.2 60
  272.9595 346.6 132
  320.9801 192.6 73
  323.0303 2372 902
  384.9868 350.4 133
  402.9992 153.8 59
  565.0472 2626 999
//