ACCESSION: MSBNK-RIKEN-PR100617
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$SPLASH: splash10-0100-9338060000-cf68946745e51f64bdea
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  78.9606 2326 730
  96.9708 1449 455
  111.0213 362.2 114
  138.9813 190.1 60
  150.9811 172.3 54
  158.9265 724.1 227
  211.0032 364.1 114
  241.0141 648.1 203
  272.9597 322.6 101
  280.0260 196.6 62
  320.9821 194.3 61
  323.0308 3184 999
  384.9876 317.8 100
  565.0472 2811 882
//