ACCESSION: MSBNK-RIKEN_ReSpect-PT109260
RECORD_TITLE: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one, Kaempferol-3-Rhamnoside, Afzelin, Kaem-3-Rha; 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$NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CH$NAME: Kaempferol-3-Rhamnoside
CH$NAME: Afzelin
CH$NAME: Kaem-3-Rha
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Kaempferol glycoside
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.381
CH$SMILES: CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3
CH$LINK: CAS 482-39-3
CH$LINK: INCHIKEY SOSLMHZOJATCCP-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 433.11346

PK$SPLASH: splash10-000i-3190000000-58061f57dd819e7beeab
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0354 9.859 5
  71.0504 291.5 155
  85.0289 369.7 196
  99.5104 10.63 6
  107.0492 10.9 6
  111.0078 15.37 8
  121.0285 48.25 26
  129.0538 135.9 72
  137.0229 14.67 8
  147.0603 20.84 11
  153.0178 75.7 40
  157.0686 10.89 6
  165.0177 45.58 24
  213.0522 30.15 16
  231.0636 10.32 5
  241.0492 15.76 8
  258.0522 19.06 10
  286.9748 10.42 6
  287.0536 1882.0 999
  288.0566 43.67 23
  433.1135 17.68 9
//