Dataset

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

This MassBank record with Accession MSBNK-AAFC-AC000061 contains the MS2 mass spectrum of Alternariol with the InChIkey CEBXXEKPIIDJHL-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3
SMILES CC1=CC(=CC2=C1C3=CC(=CC(=C3C(=O)O2)O)O)O
InChI Key CEBXXEKPIIDJHL-UHFFFAOYSA-N
Molecular Formula C14H10O5
Exact Mass 258.053 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-AC000061
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MetadataPublished 2017-07-07
Related Molecule
  • 3,7,9-trihydroxy-1-methylbenzo[c]chromen-6-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    5359485 PubChem
    60059645 NMRShiftDB
    PD019701 ProbesDrugs
    KN9L4260JW FDA SRS
    641-38-3 ACToR
    SCHEMBL1096830 SureChEMBL
    64983 ChEBI
    533815 eMolecules
    143768 Brenda
    HMDB0030831 Human Metabolome Database
    MTBLC64983 Metabolights
    CHEMBL519982 ChEMBL
    C16838 KEGG Ligand
    MCULE-2577421243 Mcule
    HY-N6714 MedChemExpress
    50479267 BindingDB
    TUPJOE CCDC
    J12.511C Nikkaji
    ZINC000000402623 ZINC
    DTXSID80214305 EPA CompTox Dashboard
    CB3297090 ChemicalBook
    16510430 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.