ACCESSION: MSBNK-RIKEN_ReSpect-PT112290
RECORD_TITLE: E-Astringin, E-3,4,5'-trihydroxy-3'-glucopyranosylstilbene, (2S,3R,4S,5S,6R)-2-[3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; 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$NAME: E-Astringin
CH$NAME: E-3,4,5'-trihydroxy-3'-glucopyranosylstilbene
CH$NAME: (2S,3R,4S,5S,6R)-2-[3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CH$COMPOUND_CLASS: CLASS1 Stilbenoid CLASS2 Stilben CLASS3 Stilbene glycoside
CH$FORMULA: C₂₀H₂₂O₉
CH$EXACT_MASS: 406.387
CH$SMILES: C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2
CH$LINK: CAS 29884-49-9
CH$LINK: INCHIKEY PERPNFLGJXUDDW-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 406.12635

PK$SPLASH: splash10-0a4i-1930000000-7e393ae302163218bf75
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  93.0668 26.73 127
  98.9724 61.28 291
  105.0666 210.3 999
  106.0703 40.64 193
  110.9721 34.9 166
  121.0616 48.72 231
  124.9879 60.43 287
  166.0311 41.86 199
  185.005 32.57 155
  226.0546 51.87 246
  244.064 90.96 432
  286.0801 58.56 278
  346.1079 43.91 209
  406.1263 25.34 120
//