ACCESSION: MSBNK-RIKEN_ReSpect-PT104300
RECORD_TITLE: Puerarin, 4',7-dihydroxy-8-C-glucosylisoflavone, 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one, kakonein, daidzein-8-C-glucoside, Ddze-8-C-Glc, 8-(beta-D-Glucopyranosyl-7-hydroxy-3- (4-hydroxyphenyl)-4H-1-benzopyran-4-one , 8-Glucosyldaidzein; LC-ESI-QTOF; MS2
DATE: 2008.07.25
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$NAME: Puerarin
CH$NAME: 4',7-dihydroxy-8-C-glucosylisoflavone
CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CH$NAME: kakonein
CH$NAME: daidzein-8-C-glucoside
CH$NAME: Ddze-8-C-Glc
CH$NAME: 8-(beta-D-Glucopyranosyl-7-hydroxy-3- (4-hydroxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: 8-Glucosyldaidzein
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Isoflavone CLASS3 Daidzein glycoside
CH$FORMULA: C₂₁H₂₀O₉
CH$EXACT_MASS: 416.382
CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2
CH$LINK: CAS 3681-99-0
CH$LINK: INCHIKEY HKEAFJYKMMKDOR-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 417.11853

PK$SPLASH: splash10-014j-0094300000-4b73ac74f54128ae757c
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  239.0742 984.0 438
  267.0695 1831.0 816
  268.0779 966.9 431
  297.0803 2243.0 999
  307.1005 514.1 229
  321.081 609.5 271
  351.0912 536.8 239
  381.1027 619.3 276
  399.1123 675.9 301
  417.1185 2186.0 974
//