Dataset

4-Trifluoromethylphenol; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU200953 contains the MS2 mass spectrum of 4-Trifluoromethylphenol with the InChIkey BAYGVMXZJBFEMB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
SMILES Oc1ccc(C(F)(F)F)cc1
InChI Key BAYGVMXZJBFEMB-UHFFFAOYSA-N
Molecular Formula C7H5F3O
Exact Mass 162.029 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-Athens_Univ-AU200953
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MetadataPublished 2016-02-27
Related Molecule
  • 4-(trifluoromethyl)phenol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MTBLC42578 Metabolights
    CB6371577 ChemicalBook
    HMDB0014023 Human Metabolome Database
    42578 ChEBI
    MCULE-3925033033 Mcule
    20208764 NMRShiftDB
    PD006771 ProbesDrugs
    402-45-9 ACToR
    14992346 PubChem: Thomson Pharma
    SCHEMBL57109 SureChEMBL
    485824 eMolecules
    FCR PDBe
    DB03610 DrugBank
    CHEMBL539165 ChEMBL
    67874 PubChem
    ZINC000001847459 ZINC
    G8PMO13PO4 FDA SRS
    J60.107A Nikkaji
    DTXSID2075392 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.