Dataset

4-Chlorophenoxyacetic Acid; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ01126057 contains the MS2 mass spectrum of 4-Chlorophenoxyacetic Acid with the InChIkey SODPIMGUZLOIPE-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
SMILES C1=CC(=CC=C1OCC(=O)O)Cl
InChI Key SODPIMGUZLOIPE-UHFFFAOYSA-N
Molecular Formula C8H7ClO3
Exact Mass 186.008 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-Eawag-EQ01126057
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MetadataPublished 2023-04-27
Related Molecule
  • 2-(4-chlorophenoxy)acetic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:1808 chebi
    A1IHP rcsb_pdb
    CHEMBL178018 chembl
    40485 surechembl
    26229 pubchem
    4EMM3U5P3K fdasrs
    PD159963 probes_and_drugs
    CLPOAC CCDC
    94595 brenda
    A1IHP - Ideal conformer pdbe
    HMDB0246399 hmdb
    Molport-000-183-505 molport
    The data in this table is sourced from UniChem at EBI.