Dataset

Isoquercitrin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00163 contains the MS2 mass spectrum of Isoquercitrin with the InChIkey OVSQVDMCBVZWGM-QSOFNFLRSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
SMILES OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
InChI Key OVSQVDMCBVZWGM-QSOFNFLRSA-N
Molecular Formula C21H20O12
Exact Mass 464.095 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-FIO00163
Version
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(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
    CHEMBL250450 ChEMBL
    12015418 PubChem: Drugs of the Future
    C05623 KEGG Ligand
    SAM001246767 NIH Clinical Collection
    HW2 PDBe
    60005881 NMRShiftDB
    LMPK12112086 LipidMaps
    ISOQUERCETIN clinicaltrials
    ISOQUERCITRIN clinicaltrials
    249134 Brenda
    153265 BindingDB
    MCULE-2852848721 Mcule
    J263.910F Nikkaji
    249131 Brenda
    HY-N1445 MedChemExpress
    17635 Brenda
    SCHEMBL181306 SureChEMBL
    68352 ChEBI
    66051 Brenda
    5785 Brenda
    56778 Brenda
    60676 Brenda
    66580 Brenda
    4048 Brenda
    15801 Brenda
    4984 Brenda
    HMDB0037362 Human Metabolome Database
    CB6419347 ChemicalBook
    CB9419348 ChemicalBook
    ZINC000004096845 ZINC
    MTBLC68352 Metabolights
    DB12665 DrugBank
    56650 Brenda
    5280804 PubChem
    PD002964 ProbesDrugs
    259767 Brenda
    14809282 PubChem: Thomson Pharma
    LSM-5818 LINCS
    14858306 PubChem: Thomson Pharma
    6HN2PC637T FDA SRS
    485752 eMolecules
    The data in this table is sourced from UniChem at EBI.