Dataset

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

This MassBank record with Accession MSBNK-Fiocruz-FIO00202 contains the MS2 mass spectrum of Myricitrin with the InChIkey DCYOADKBABEMIQ-OWMUPTOHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
SMILES Oc(c4)cc(O1)c(c(O)4)C(=O)C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)=C1c(c2)cc(O)c(O)c(O)2
InChI Key DCYOADKBABEMIQ-OWMUPTOHSA-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-FIO00202
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Maintainer
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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
    12015664 PubChem: Drugs of the Future
    CHEMBL522983 ChEMBL
    C10108 KEGG Ligand
    DTXSID40170771 EPA CompTox Dashboard
    153266 BindingDB
    234310 Brenda
    HY-N0152 MedChemExpress
    LMPK12112436 LipidMaps
    MCULE-4761802327 Mcule
    J986E Nikkaji
    1935924 eMolecules
    35876011 eMolecules
    70082 ChEBI
    5281673 PubChem
    Myricitrin(Myricitrine) Selleck
    5Z0ZO61WPJ FDA SRS
    16649344 PubChem: Thomson Pharma
    PD021617 ProbesDrugs
    60022436 NMRShiftDB
    SCHEMBL226022 SureChEMBL
    MTBLC70082 Metabolights
    94103 Brenda
    ZINC000004098556 ZINC
    CB3477294 ChemicalBook
    The data in this table is sourced from UniChem at EBI.