Dataset

2,4,5-T / 2,4,5-Trichlorophenoxyacetic acid; ESI-QTOF; MS2; CE: 20; [M-H]-

This MassBank record with Accession MSBNK-AGILENT-AG000059 contains the MS2 mass spectrum of 2,4,5-T / 2,4,5-Trichlorophenoxyacetic acid with the InChIkey SMYMJHWAQXWPDB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)
SMILES OC(=O)COC1C=C(Cl)C(Cl)=CC=1Cl
InChI Key SMYMJHWAQXWPDB-UHFFFAOYSA-N
Molecular Formula C8H5Cl3O3
Exact Mass 253.930 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-AGILENT-AG000059
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MetadataPublished 2023-02-17
Related Molecule
  • 2-(2,4,5-trichlorophenoxy)acetic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:27903 chebi
    F52 rcsb_pdb
    CHEMBL194458 chembl
    117704 surechembl
    29525126 surechembl
    1480 pubchem
    9Q963S4YMX fdasrs
    TCPXAD CCDC
    109416 brenda
    118746 brenda
    184401 brenda
    184402 brenda
    184403 brenda
    184404 brenda
    184405 brenda
    184406 brenda
    HMDB0245475 hmdb
    51001680 bindingdb
    The data in this table is sourced from UniChem at EBI.