ACCESSION: MSBNK-RIKEN-PR100927
RECORD_TITLE: E-3,4,5'-Trihydroxy-3'-glucopyranosylstilbene; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2012.05.21)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: E-3,4,5'-Trihydroxy-3'-glucopyranosylstilbene
CH$NAME: E-Astringin
CH$COMPOUND_CLASS: Stilbene
CH$FORMULA: C₂₀H₂₂O₉
CH$EXACT_MASS: 406.12638
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](Oc(c2)cc(C=Cc(c3)cc(O)c(O)c3)cc(O)2)1
CH$IUPAC: InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1
CH$LINK: CAS 29884-49-9
CH$LINK: CHEMSPIDER 4445028
CH$LINK: KEGG C10245
CH$LINK: KNAPSACK C00002870
CH$LINK: PUBCHEM CID:5281712
CH$LINK: INCHIKEY PERPNFLGJXUDDW-CUYWLFDKSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 405
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0090100000-e038f7f50b54cde4da01
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  159.0434 15.01 161
  201.0559 11.65 125
  241.0499 42.59 457
  242.0522 28.26 303
  243.0645 93.04 999
  405.1158 19.71 212
//