Dataset

Trifluoroacetic acid; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ410858 contains the MS2 mass spectrum of Trifluoroacetic acid with the InChIkey DTQVDTLACAAQTR-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
SMILES C(=O)(C(F)(F)F)O
InChI Key DTQVDTLACAAQTR-UHFFFAOYSA-N
Molecular Formula C2HF3O2
Exact Mass 113.993 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-EQ410858
Version
Author
Maintainer
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MetadataPublished 2021-03-16
Related Molecule
  • 2,2,2-trifluoroacetic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    TFA rcsb_pdb
    CHEMBL506259 chembl
    4398806 surechembl
    474 surechembl
    23138861 pubchem
    6422 pubchem
    E5R8Z4G708 fdasrs
    PD148433 probes_and_drugs
    11072 brenda
    154303 brenda
    34885 brenda
    TFA - Ideal conformer pdbe
    CHEBI:45892 chebi
    HMDB0014118 hmdb
    10016792 nmrshiftdb2
    Molport-000-158-778 molport
    The data in this table is sourced from UniChem at EBI.