ACCESSION: MSBNK-RIKEN-PR100967
RECORD_TITLE: Kaempferol-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$NAME: Kaempferol-3-Glucuronide
CH$NAME: Kaem-3-GlcA
CH$NAME: Kaempferol-3-glucuronoside
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₁H₁₈O₁₂
CH$EXACT_MASS: 462.07983
CH$SMILES: Oc(c4)ccc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(C(O)=O)3)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1
CH$LINK: CAS 22688-78-4
CH$LINK: CHEMSPIDER 4477252
CH$LINK: KNAPSACK C00005141
CH$LINK: PUBCHEM CID:5318759
CH$LINK: INCHIKEY FNTJVYCFNVUBOL-ZUGPOPFOSA-N
CH$LINK: COMPTOX DTXSID90415745

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$FOCUSED_ION: PRECURSOR_M/Z 461.072
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0190200000-622b956b09b1e119f921
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  113.0247 602.9 129
  229.0511 665.7 143
  285.0405 4656 999
  461.0720 1500 322
//