Dataset

Zearalenone; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000292 contains the MS2 mass spectrum of Zearalenone with the InChIkey MBMQEIFVQACCCH-QBODLPLBSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1
SMILES C[C@H]1CCCC(=O)CCC/C=C/C2=CC(=CC(=C2C(=O)O1)O)O
InChI Key MBMQEIFVQACCCH-QBODLPLBSA-N
Molecular Formula C18H22O5
Exact Mass 318.147 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-AC000292
Version
Author
Maintainer
Language
MetadataPublished 2017-07-07
Related Molecule
  • (4S,12E)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    HY-103447 MedChemExpress
    LMPK04000016 LipidMaps
    DTXSID0021460 EPA CompTox Dashboard
    J2.749I Nikkaji
    50247676 BindingDB
    J3.201.628F Nikkaji
    ZEARLN CCDC
    C09981 KEGG Ligand
    CHEMBL454173 ChEMBL
    10106 ChEBI
    MTBLC10106 Metabolights
    16728 Brenda
    CB4131407 ChemicalBook
    ZINC000003881412 ZINC
    MCULE-7589492367 Mcule
    5281576 PubChem
    60027499 NMRShiftDB
    PD020069 ProbesDrugs
    14850406 PubChem: Thomson Pharma
    5W827M159J FDA SRS
    ZER PDBe
    SCHEMBL33754 SureChEMBL
    zearalenone Atlas
    533474 eMolecules
    The data in this table is sourced from UniChem at EBI.