ACCESSION: MSBNK-RIKEN_ReSpect-PT108680
RECORD_TITLE: 5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, astroside, Sissotrin, Biochanin-alpha-7-Glucoside, Sissostrin; 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$NAME: 5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CH$NAME: astroside
CH$NAME: Sissotrin
CH$NAME: Biochanin-alpha-7-Glucoside
CH$NAME: Sissostrin
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Isoflavone CLASS3 Biochanin glycoside
CH$FORMULA: C₂₂H₂₂O₁₀
CH$EXACT_MASS: 446.408
CH$SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O
CH$IUPAC: InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3
CH$LINK: CAS 5928-26-7
CH$LINK: INCHIKEY LFEUICHQZGNOHD-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 447.12909

PK$SPLASH: splash10-0f7a-6940000000-98bb928eef0b0ad6f74c
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  79.0282 2.37 148
  90.5178 3.751 235
  90.5362 2.185 137
  98.5224 2.646 166
  99.5246 11.21 701
  100.5191 8.066 505
  105.0848 4.918 308
  111.0335 5.236 328
  112.0327 2.132 133
  167.0941 5.848 366
  193.1125 2.63 165
  235.1256 15.97 999
  447.1291 2.261 141
//