Dataset

Genistein -7-O-Glc-Xyl, Acetate; LC-ESI-QTOF; MS2; CE 40 ev; [M+CH3COOH-H]-

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01639 contains the MS2 mass spectrum of Genistein -7-O-Glc-Xyl, Acetate with the InChIkey PWNURKDPPRSGQU-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C42H44O22/c1-18(43)55-27-11-9-26(10-12-27)29-15-52-30-13-28(14-31(56-19(2)44)34(30)35(29)51)63-42-40(62-25(8)50)38(60-23(6)48)36(58-21(4)46)33(64-42)17-54-41-39(61-24(7)49)37(59-22(5)47)32(16-53-41)57-20(3)45/h9-15,32-33,36-42H,16-17H2,1-8H3
SMILES CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI Key PWNURKDPPRSGQU-UHFFFAOYSA-N
Molecular Formula C42H44O22
Exact Mass 900.232 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML01639
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Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • [4,5-diacetyloxy-6-[[3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    20106114 pubchem
    The data in this table is sourced from UniChem at EBI.