Dataset

Mellein; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000004 contains the MS2 mass spectrum of Mellein with the InChIkey KWILGNNWGSNMPA-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3
SMILES CC1CC2=C(C(=CC=C2)O)C(=O)O1
InChI Key KWILGNNWGSNMPA-UHFFFAOYSA-N
Molecular Formula C10H10O3
Exact Mass 178.063 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-AAFC-AC000004
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • 8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    85197663 PubChem: Drugs of the Future
    CHEMBL226090 ChEMBL
    38760 ChEBI
    28516 PubChem
    50208249 BindingDB
    J113.633J Nikkaji
    PD019729 ProbesDrugs
    14891832 PubChem: Thomson Pharma
    17397-85-2 ACToR
    36796365 eMolecules
    SCHEMBL1230955 SureChEMBL
    30102036 NMRShiftDB
    DTXSID60891794 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.