Dataset

Secoisolariciresinol diglucoside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR307908 contains the MS2 mass spectrum of Secoisolariciresinol diglucoside with the InChIkey SBVBJPHMDABKJV-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3
SMILES COC1=C(O)C=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1
InChI Key SBVBJPHMDABKJV-UHFFFAOYSA-N
Molecular Formula C32H46O16
Exact Mass 686.704 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR307908
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Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • 2-[2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    PD056624 ProbesDrugs
    70122805 NMRShiftDB
    HMDB0036323 Human Metabolome Database
    74328989 PubChem
    172801 ChEBI
    The data in this table is sourced from UniChem at EBI.