Dataset

Daidzin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003830 contains the MS2 mass spectrum of Daidzin with the InChIkey KYQZWONCHDNPDP-QNDFHXLGSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
SMILES C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI Key KYQZWONCHDNPDP-QNDFHXLGSA-N
Molecular Formula C21H20O9
Exact Mass 416.111 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-BS-BS003830
Version
Author
Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB02115 drugbank
    LMPK12050013 lipidmaps
    DZN rcsb_pdb
    CHEMBL486422 chembl
    30600131 surechembl
    315373 surechembl
    107971 pubchem
    4R2X91A5M5 fdasrs
    CHEBI:42202 rhea
    PD008540 probes_and_drugs
    11121 brenda
    11529 brenda
    123332 brenda
    123721 brenda
    123722 brenda
    129146 brenda
    183963 brenda
    23180 brenda
    248534 brenda
    256598 brenda
    34690 brenda
    37130 brenda
    4380 brenda
    45451 brenda
    48965 brenda
    HMDB0033991 hmdb
    50109093 bindingdb
    50733505 bindingdb
    50733507 bindingdb
    50733519 bindingdb
    50733521 bindingdb
    50733539 bindingdb
    50997108 bindingdb
    50997947 bindingdb
    Molport-000-002-994 molport
    The data in this table is sourced from UniChem at EBI.