Dataset

Perfluorooctanoic acid; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU240457 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/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU240457
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Maintainer
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MetadataPublished 2019-03-29
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
    J65.650J Nikkaji
    KEQREG CCDC
    DTXSID8031865 EPA CompTox Dashboard
    8PF PDBe
    35549 ChEBI
    87551007 PubChem: Drugs of the Future
    CHEMBL172988 ChEMBL
    SCHEMBL22556 SureChEMBL
    MCULE-1103416295 Mcule
    CB4256038 ChemicalBook
    ZINC000006844606 ZINC
    6578 Brenda
    335-67-1 ACToR
    947VD76D3L FDA SRS
    15101126 PubChem: Thomson Pharma
    9554 PubChem
    PD053508 ProbesDrugs
    485125 eMolecules
    The data in this table is sourced from UniChem at EBI.