ACCESSION: MSBNK-RIKEN_ReSpect-PT109240
RECORD_TITLE: Kaempferol-3-glucuronoside, Kaem-3-GlcA, Kaempferol-3-Glucuronide, (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid; LC-ESI-QTOF; MS2
DATE: 2008.09.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Kaempferol-3-glucuronoside
CH$NAME: Kaem-3-GlcA
CH$NAME: Kaempferol-3-Glucuronide
CH$NAME: (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Kaempferol glycoside
CH$FORMULA: C₂₁H₁₈O₁₂
CH$EXACT_MASS: 462.363
CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)
CH$LINK: CAS 22688-78-4
CH$LINK: INCHIKEY FNTJVYCFNVUBOL-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 463.08764

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
  258.055 50.1 13
  287.0553 3789.0 999
  288.0596 101.5 27
  463.0876 256.8 68
//