ACCESSION: MSBNK-RIKEN_ReSpect-PT204380
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: 2008.07.28
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 NEGATIVE
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 415.10293

PK$SPLASH: splash10-0udi-0190200000-21f48ac2697d0d52ecd2
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  132.0217 187.8 106
  135.0087 97.89 55
  195.046 290.0 164
  223.0403 513.0 291
  224.0491 132.9 75
  251.0357 316.2 179
  252.0435 1763.0 999
  253.0517 496.1 281
  267.0679 172.2 98
  295.062 120.4 68
  415.1029 1117.0 633
//