ACCESSION: MSBNK-RIKEN-PR101022
RECORD_TITLE: Kaempferol-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$NAME: Kaempferol-3-Glucuronide
CH$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 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$FOCUSED_ION: PRECURSOR_M/Z 463.08764
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0190000000-700699b4e6047a245907
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  73.0304 89.26 24
  85.0293 222.3 59
  95.0133 41.27 11
  113.0243 183.5 48
  121.0294 117.7 31
  137.0225 43.75 12
  141.0182 56.19 15
  153.0188 206.8 55
  159.0289 71.2 19
  165.0189 109.4 29
  207.0332 40.02 11
  213.0551 70.3 19
  241.0515 41.94 11
  258.0550 50.1 13
  287.0553 3789 999
  288.0596 101.5 27
  463.0876 256.8 68
//