ACCESSION: MSBNK-RIKEN_ReSpect-PT112300
RECORD_TITLE: E-Isorhapontin, (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, E-4,5'-dihydroxy-3-methoxy-3'-glucopyranosylstilbene; 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$NAME: E-Isorhapontin
CH$NAME: (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CH$NAME: E-4,5'-dihydroxy-3-methoxy-3'-glucopyranosylstilbene
CH$COMPOUND_CLASS: CLASS1 Stilbenoid CLASS2 Stilben CLASS3 Isorhapontin
CH$FORMULA: C₂₁H₂₄O₉
CH$EXACT_MASS: 420.414
CH$SMILES: COC1=C(C=CC(=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3
CH$LINK: CAS 32727-29-0
CH$LINK: INCHIKEY KLPUXMNQDCUPNO-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 420.142

PK$SPLASH: splash10-0a4i-0290000000-2e46f15996576a64553a
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  141.0726 21.77 97
  169.0663 23.82 107
  197.0622 50.95 228
  215.0703 12.16 54
  225.0576 15.43 69
  227.0745 9.103 41
  257.0825 10.37 46
  258.0908 223.2 999
  259.0984 23.67 106
  420.142 20.44 91
//