MassBank Record: PR100927



 E-3,4,5'-Trihydroxy-3'-glucopyranosylstilbene; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 (2010.06.21, 2012.05.21)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., 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_METHOD 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$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$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 //

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