Dataset

Isoorientin; LC-ESI-QTOF; MS2; [M-H]-; CE: 10eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00713 contains the MS2 mass spectrum of Isoorientin with the InChIkey ODBRNZZJSYPIDI-VJXVFPJBSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1
SMILES OCC(C(O)4)OC(C(O)C(O)4)c(c(O)1)c(O)c(C(=O)3)c(OC(=C3)c(c2)cc(O)c(O)c2)c1
InChI Key ODBRNZZJSYPIDI-VJXVFPJBSA-N
Molecular Formula C21H20O11
Exact Mass 448.101 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00713
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MetadataPublished 2016-01-19
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL23761 SureChEMBL
    A37342TIX1 FDA SRS
    ZINC000004349262 ZINC
    CB5151208 ChemicalBook
    114776 PubChem
    H9R PDBe
    15404522 PubChem: Thomson Pharma
    PD087885 ProbesDrugs
    4261-42-1 ACToR
    60022754 NMRShiftDB
    35875928 eMolecules
    J14.555F Nikkaji
    HY-N0767 MedChemExpress
    LMPK12110469 LipidMaps
    50487756 BindingDB
    HMDB0301981 Human Metabolome Database
    249102 Brenda
    CHEMBL239559 ChEMBL
    C01821 KEGG Ligand
    57304419 PubChem: Drugs of the Future
    17965 ChEBI
    The data in this table is sourced from UniChem at EBI.