Dataset

Esculin; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00468 contains the MS2 mass spectrum of Esculin with the InChIkey XHCADAYNFIFUHF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2
SMILES C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
InChI Key XHCADAYNFIFUHF-UHFFFAOYSA-N
Molecular Formula C15H16O9
Exact Mass 340.079 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-Washington_State_Univ-BML00468
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 7-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    531-75-9 ACToR
    5351506 PubChem
    SCHEMBL2894 SureChEMBL
    PD056307 ProbesDrugs
    1971448 eMolecules
    10017721 NMRShiftDB
    237203 BindingDB
    SCHEMBL20179973 SureChEMBL
    CHEMBL359043 ChEMBL
    MCULE-7396618201 Mcule
    The data in this table is sourced from UniChem at EBI.