Dataset

Zeranol; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M-H2O+H]+

This MassBank record with Accession MSBNK-AAFC-AC000646 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-AC000646
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Maintainer
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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
    DB11478 drugbank
    CHEBI:35064 chebi
    27J rcsb_pdb
    CHEMBL450613 chembl
    109174 surechembl
    29554783 surechembl
    2999413 pubchem
    76LO2L2V39 fdasrs
    27J - Ideal conformer pdbe
    PD013497 probes_and_drugs
    SECCEK CCDC
    2860 drugcentral
    32073 bindingdb
    The data in this table is sourced from UniChem at EBI.