ACCESSION: MSBNK-RIKEN-PR101031
RECORD_TITLE: Quercetin-3-Glucuronide; 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$NAME: Quercetin-3-Glucuronide
CH$NAME: Quer-3-GlcA
CH$NAME: Miquelianin
CH$NAME: Querciturone
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₁H₁₈O₁₃
CH$EXACT_MASS: 478.07474
CH$SMILES: OC(=O)C(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
CH$IUPAC: InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1
CH$LINK: CAS 22688-79-5
CH$LINK: CHEMSPIDER 4438874
CH$LINK: KNAPSACK C00005376
CH$LINK: PUBCHEM CID:5274585
CH$LINK: INCHIKEY DUBCCGAQYVUYEU-ZUGPOPFOSA-N
CH$LINK: COMPTOX DTXSID70945358

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: PRECURSOR_M/Z 479.08256
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0109000000-44c517ea12c30dc4233a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  73.0303 45.08 18
  85.0295 137 55
  113.0231 123.8 49
  137.0238 90.88 36
  141.0183 39.72 16
  153.0179 102.7 41
  159.0285 51.18 20
  165.0189 74.58 30
  201.0544 45.33 18
  229.0496 118.6 47
  257.0440 67.81 27
  303.0497 2506 999
  304.0533 77.79 31
  479.0826 205.7 82
//