Dataset

Isobavachin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003462 contains the MS2 mass spectrum of Isobavachin with the InChIkey KYFBXCHUXFKMGQ-IBGZPJMESA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1
SMILES C(C(=C(C(C1=C(C(=C(C2=C1OC(C(C2=O)([H])[H])(C3=C(C(=C(C(=C3[H])[H])O[H])[H])[H])[H])[H])[H])O[H])([H])[H])[H])C([H])([H])[H])([H])([H])[H]
InChI Key KYFBXCHUXFKMGQ-IBGZPJMESA-N
Molecular Formula C20H20O4
Exact Mass 324.136 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-BS003462
Version
Author
Maintainer
Language
MetadataPublished 2017-12-01
Related Molecule
  • (2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J18.895F Nikkaji
    HY-N0762 MedChemExpress
    CHEMBL491534 ChEMBL
    ZINC000005430816 ZINC
    CB11483205 ChemicalBook
    135051 Brenda
    193679 PubChem
    60024730 NMRShiftDB
    31524-62-6 ACToR
    PD087883 ProbesDrugs
    186172 ChEBI
    The data in this table is sourced from UniChem at EBI.