Dataset

Perfluorooctanoic acid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ00271753 contains the MS2 mass spectrum of Perfluorooctanoic acid with the InChIkey SNGREZUHAYWORS-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
SMILES OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key SNGREZUHAYWORS-UHFFFAOYSA-N
Molecular Formula C8HF15O2
Exact Mass 413.974 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-EQ00271753
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MetadataPublished 2024-06-14
Related Molecule
  • 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:35549 chebi
    8PF rcsb_pdb
    CHEMBL172988 chembl
    22556 surechembl
    9554 pubchem
    947VD76D3L fdasrs
    PD053508 probes_and_drugs
    KEQREG CCDC
    6578 brenda
    8PF pdbe
    The data in this table is sourced from UniChem at EBI.