Dataset

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

This MassBank record with Accession MSBNK-Fiocruz-FIO00083 contains the MS2 mass spectrum of Aesculetin with the InChIkey ILEDWLMCKZNDJK-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
SMILES O=C(C=2)Oc(c1)c(C2)cc(O)c(O)1
InChI Key ILEDWLMCKZNDJK-UHFFFAOYSA-N
Molecular Formula C9H6O4
Exact Mass 178.027 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-FIO00083
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 6,7-dihydroxychromen-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL244743 ChEMBL
    490095 ChEBI
    C09263 KEGG Ligand
    HY-N0284 MedChemExpress
    DTXSID3075383 EPA CompTox Dashboard
    ESCULT CCDC
    5180 Guide to Pharmacology
    J5.493C Nikkaji
    ZINC000000057908 ZINC
    34571 BindingDB
    305-01-1 ACToR
    PD001534 ProbesDrugs
    15120576 PubChem: Thomson Pharma
    SCHEMBL24641 SureChEMBL
    5281416 PubChem
    LSM-6624 LINCS
    SM2XD6V944 FDA SRS
    HFC PDBe
    475047 eMolecules
    CB1456020 ChemicalBook
    490095 Rhea
    HMDB0030819 Human Metabolome Database
    1533 Brenda
    11109 Brenda
    143377 Brenda
    88168 Brenda
    MTBLC490095 Metabolights
    MCULE-4460039316 Mcule
    10016210 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.