Dataset

Hyperoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+

This MassBank record with Accession MSBNK-RIKEN-PR040178 contains the MS2 mass spectrum of Hyperoside with the InChIkey OVSQVDMCBVZWGM-DTGCRPNFSA-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-DTGCRPNFSA-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-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR040178
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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,5R,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
    CHEMBL251254 ChEMBL
    SAM001246776 NIH Clinical Collection
    C10073 KEGG Ligand
    12015313 PubChem: Drugs of the Future
    429266 BindingDB
    J12.400A Nikkaji
    MCULE-5363142212 Mcule
    HY-N0452 MedChemExpress
    15058548 PubChem: Thomson Pharma
    5281643 PubChem
    60021422 NMRShiftDB
    LMPK12112041 LipidMaps
    J6O PDBe
    8O1CR18L82 FDA SRS
    LSM-5907 LINCS
    PD002972 ProbesDrugs
    531295 eMolecules
    HMDB0030775 Human Metabolome Database
    71872 Brenda
    CB9240043 ChemicalBook
    ZINC000003973253 ZINC
    60669 Brenda
    56625 Brenda
    11743 Brenda
    15941 Brenda
    66582 Brenda
    MTBLC67486 Metabolights
    67486 ChEBI
    SCHEMBL1250514 SureChEMBL
    The data in this table is sourced from UniChem at EBI.