ACCESSION: MSBNK-RIKEN-PR100978
RECORD_TITLE: Quercetin-3-Glucuronide; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 477.06692
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0609400000-9fd50528da25d66adfc7
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  107.0143 370.8 79
  109.0299 267.7 57
  121.0298 395.4 84
  151.0035 1650 352
  163.0036 295.2 63
  178.9989 793.8 169
  255.0311 333.3 71
  301.0353 4687 999
  302.0432 386 82
  477.0669 2215 472
  478.0759 237.5 51
//