Dataset

Perfluorohexanoic acid; LC-ESI-QTOF; MS2; CE: Ramp 24.5-36.8 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU240662 contains the MS2 mass spectrum of Perfluorohexanoic acid with the InChIkey PXUULQAPEKKVAH-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)
SMILES OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key PXUULQAPEKKVAH-UHFFFAOYSA-N
Molecular Formula C6HF11O2
Exact Mass 313.980 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-AU240662
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MetadataPublished 2019-03-29
Related Molecule
  • 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    67542 PubChem
    ZINC000038141478 ZINC
    HMDB0256324 Human Metabolome Database
    DTXSID3031862 EPA CompTox Dashboard
    83492 ChEBI
    J193.717K Nikkaji
    CHEMBL3183213 ChEMBL
    CB2341691 ChemicalBook
    SCHEMBL62447 SureChEMBL
    ZP34Q2220R FDA SRS
    495336 eMolecules
    15469537 PubChem: Thomson Pharma
    307-24-4 ACToR
    The data in this table is sourced from UniChem at EBI.