ACCESSION: MSBNK-RIKEN-PR100622
RECORD_TITLE: UDP-D-Glucuronic acid; 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$NAME: Uridine 5'-diphosphoglucuronic acid
CH$NAME: UDPGA
CH$NAME: UDP-GlcA
CH$NAME: UDP-Glucuronate
CH$NAME: Uridine-diphosphate-glucuronic acid
CH$NAME: UDP-Glucopyranosuronic Acid
CH$NAME: UDP-D-Glucuronic acid
CH$COMPOUND_CLASS: Nucleotide-carbohydrates
CH$FORMULA: C₁₅H₂₂N₂O₁₈P₂
CH$EXACT_MASS: 580.03428
CH$SMILES: O=C(C=3)NC(=O)N(C3)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@@H](O2)[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)2)1
CH$IUPAC: InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1
CH$LINK: CAS 2616-64-0
CH$LINK: CHEMSPIDER 16522
CH$LINK: KEGG C00167
CH$LINK: KNAPSACK C00007238
CH$LINK: PUBCHEM CID:17473
CH$LINK: INCHIKEY HDYANYHVCAPMJV-LXQIFKJMSA-N
CH$LINK: COMPTOX DTXSID00903961

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$FOCUSED_ION: PRECURSOR_M/Z 579.02649
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0fb9-6935580000-b318343ac4c63183c04d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  78.9602 338.9 563
  96.9703 121.8 202
  111.0203 181.3 301
  158.9253 415.4 690
  174.9807 19.61 33
  192.9915 28.74 48
  211.0030 19.93 33
  254.9920 141.4 235
  272.9568 101 168
  290.9683 18.29 30
  305.0202 67.33 112
  323.0293 211.8 352
  384.9875 85.01 141
  402.9958 398 661
  579.0265 601.2 999
//