ACCESSION: MSBNK-RIKEN-PR100757
RECORD_TITLE: UDP-D-glucose; 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$NAME: Uridine 5'-diphospho-D-glucose
CH$NAME: UDPG
CH$NAME: UDP-Glc
CH$NAME: UDP-glucose
CH$NAME: UDP-glucopyranoside
CH$NAME: UDP-D-glucose
CH$COMPOUND_CLASS: Nucleotide-carbohydrates
CH$FORMULA: C₁₅H₂₄N₂O₁₇P₂
CH$EXACT_MASS: 566.05502
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)C1OP(O)(=O)OP(O)(=O)OC[C@@H](O2)[C@@H](O)[C@@H](O)[C@@H]2N(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 133-89-1
CH$LINK: CHEMSPIDER 8308
CH$LINK: KAPPAVIEW KPC01069
CH$LINK: KEGG C00029
CH$LINK: KNAPSACK C00001514
CH$LINK: PUBCHEM CID:8629
CH$LINK: INCHIKEY HSCJRCZFDFQWRP-JZMIEXBBSA-N
CH$LINK: COMPTOX DTXSID00157902

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$SPLASH: splash10-0100-9117060000-ffda65970654fdf0ee77
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  78.9607 2018 718
  96.9709 1345 479
  158.9265 625.4 223
  241.0142 547 195
  323.0306 2807 999
  565.0472 2533 901
//