Dataset

Zeranol; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M-H2O+H]+

This MassBank record with Accession MSBNK-AAFC-AC000643 contains the MS2 mass spectrum of Zeranol with the InChIkey DWTTZBARDOXEAM-GXTWGEPZSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H26O5/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/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1
SMILES C[C@H]1CCC[C@@H](CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O
InChI Key DWTTZBARDOXEAM-GXTWGEPZSA-N
Molecular Formula C18H26O5
Exact Mass 322.178 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-AC000643
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MetadataPublished 2017-07-07
Related Molecule
  • (4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    32073 BindingDB
    ZERANOL rxnorm
    RALGRO rxnorm
    HY-N6709 MedChemExpress
    SECCEK CCDC
    DTXSID4022315 EPA CompTox Dashboard
    2860 DrugCentral
    J10.434E Nikkaji
    35064 ChEBI
    14801488 PubChem: Thomson Pharma
    CB1232523 ChemicalBook
    DB11478 DrugBank
    CHEMBL450613 ChEMBL
    C14752 KEGG Ligand
    2999413 PubChem
    SCHEMBL109174 SureChEMBL
    76LO2L2V39 FDA SRS
    PD013497 ProbesDrugs
    596274 eMolecules
    27J PDBe
    ZINC000003831615 ZINC
    The data in this table is sourced from UniChem at EBI.