ACCESSION: MSBNK-RIKEN_ReSpect-PT104380
RECORD_TITLE: 4'-hydroxyisoflavone-7-O-glucoside, Daidzein-7-O-glucoside, Daidzoside, 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, Cannabiscetin, Daidzin, Ddzi, 7,4'-Dihydroxyisoflavone 7-glucoside, Glucosyl-7-daidzein; 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$NAME: 4'-hydroxyisoflavone-7-O-glucoside
CH$NAME: Daidzein-7-O-glucoside
CH$NAME: Daidzoside
CH$NAME: 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CH$NAME: Cannabiscetin
CH$NAME: Daidzin
CH$NAME: Ddzi
CH$NAME: 7,4'-Dihydroxyisoflavone 7-glucoside
CH$NAME: Glucosyl-7-daidzein
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Isoflavone CLASS3 Daidzein glycoside
CH$FORMULA: C₂₁H₂₀O₉
CH$EXACT_MASS: 416.382
CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2
CH$LINK: CAS 552-66-9
CH$LINK: INCHIKEY KYQZWONCHDNPDP-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$SPLASH: splash10-0a4i-0290000000-0795fc21c6cff9c0c467
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  137.0247 487.2 80
  181.067 355.8 58
  199.0772 670.7 110
  255.0656 6092.0 999
  417.1185 369.6 61
//