Dataset

4-CPA; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

This MassBank record with Accession MSBNK-Waters-WA000173 contains the MS2 mass spectrum of 4-CPA 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 OC(=O)COc(c1)ccc(Cl)c1
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-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000173
Version
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 2-(4-chlorophenoxy)acetic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    26229 PubChem
    PD159963 ProbesDrugs
    15195265 PubChem: Thomson Pharma
    122-88-3 ACToR
    4EMM3U5P3K FDA SRS
    440195 eMolecules
    94595 Brenda
    CB7189313 ChemicalBook
    ZINC000008403210 ZINC
    MCULE-9539789488 Mcule
    SCHEMBL40485 SureChEMBL
    CHEMBL178018 ChEMBL
    1808 ChEBI
    C07088 KEGG Ligand
    HMDB0246399 Human Metabolome Database
    DTXSID9034282 EPA CompTox Dashboard
    CLPOAC CCDC
    J2.495C Nikkaji
    The data in this table is sourced from UniChem at EBI.