Dataset

Triclocarban; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M-H]-

This MassBank record with Accession MSBNK-UFZ-UF418753 contains the MS2 mass spectrum of Triclocarban with the InChIkey ICUTUKXCWQYESQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
SMILES ClC1=CC=C(NC(=O)NC2=CC=C(Cl)C(Cl)=C2)C=C1
InChI Key ICUTUKXCWQYESQ-UHFFFAOYSA-N
Molecular Formula C13H9Cl3N2O
Exact Mass 313.978 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-UFZ-UF418753
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MetadataPublished 2017-01-05
Related Molecule
  • 1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB11155 drugbank
    CHEBI:48347 chebi
    9EG rcsb_pdb
    CHEMBL1076347 chembl
    27313500 surechembl
    68658 surechembl
    7547 pubchem
    PD014559 probes_and_drugs
    YEHHUQ CCDC
    151356 brenda
    40316 brenda
    BGG1Y1ED0Y fdasrs
    HMDB0240702 hmdb
    Molport-001-012-487 molport
    3630 drugcentral
    25730 bindingdb
    The data in this table is sourced from UniChem at EBI.