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
    118746 Brenda
    109416 Brenda
    F52 PDBe
    MCULE-5451577697 Mcule
    20041096 NMRShiftDB
    510225 eMolecules
    9Q963S4YMX FDA SRS
    LSM-24946 LINCS
    SCHEMBL117704 SureChEMBL
    93-76-5 ACToR
    37785-57-2 ACToR
    15070051 PubChem: Thomson Pharma
    1480 PubChem
    CHEMBL194458 ChEMBL
    C07100 KEGG Ligand
    27903 ChEBI
    CB6263140 ChemicalBook
    J3.941A Nikkaji
    HMDB0245475 Human Metabolome Database
    TCPXAD CCDC
    50410519 BindingDB
    DTXSID5021388 EPA CompTox Dashboard
    ZINC000000056520 ZINC
    The data in this table is sourced from UniChem at EBI.