Dataset

Alternariol methyl ether; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000063 contains the MS2 mass spectrum of Alternariol methyl ether with the InChIkey LCSDQFNUYFTXMT-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3
SMILES CC1=CC(=CC2=C1C3=CC(=CC(=C3C(=O)O2)O)OC)O
InChI Key LCSDQFNUYFTXMT-UHFFFAOYSA-N
Molecular Formula C15H12O5
Exact Mass 272.068 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-AC000063
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MetadataPublished 2017-07-07
Related Molecule
  • 3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZAQHIK CCDC
    J597.088A Nikkaji
    DTXSID30178004 EPA CompTox Dashboard
    Y79STA800H FDA SRS
    MCULE-9702870667 Mcule
    CB6405270 ChemicalBook
    CB71312301 ChemicalBook
    50276157 BindingDB
    CHEMBL483526 ChEMBL
    ZINC000005765088 ZINC
    MTBLC141315 Metabolights
    143767 Brenda
    141315 ChEBI
    5360741 PubChem
    60059644 NMRShiftDB
    14799420 PubChem: Thomson Pharma
    23452-05-3 ACToR
    15417731 PubChem: Thomson Pharma
    PD041605 ProbesDrugs
    763811 eMolecules
    The data in this table is sourced from UniChem at EBI.