Dataset

Diuron; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU241205 contains the MS2 mass spectrum of Diuron with the InChIkey XMTQQYYKAHVGBJ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
SMILES CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1
InChI Key XMTQQYYKAHVGBJ-UHFFFAOYSA-N
Molecular Formula C9H10Cl2N2O
Exact Mass 232.017 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU241205
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Maintainer
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MetadataPublished 2019-05-31
Related Molecule
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    Measurement Technique liquid chromatography-mass spectrometry
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    Data-Source Molecule ID Data-Source
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    107569 Brenda
    CB4163723 ChemicalBook
    20249 Brenda
    122924 Brenda
    139214 Brenda
    29457 Brenda
    15114694 PubChem: Thomson Pharma
    3120 PubChem
    PD001936 ProbesDrugs
    147772 Brenda
    330-54-1 ACToR
    LSM-25609 LINCS
    W9M PDBe
    SCHEMBL7279 SureChEMBL
    102962-29-8 ACToR
    9I3SDS92WY FDA SRS
    27677901 eMolecules
    509776 eMolecules
    CHEMBL278489 ChEMBL
    C18428 KEGG Ligand
    116509 ChEBI
    HY-B0860 MedChemExpress
    116509 Rhea
    DTXSID0020446 EPA CompTox Dashboard
    ZINC000000057287 ZINC
    50487027 BindingDB
    J30.227I Nikkaji
    HMDB0251497 Human Metabolome Database
    CLPHUR CCDC
    The data in this table is sourced from UniChem at EBI.