Dataset

53FTA; LC-ESI-QQ; MS2; CE30; [M-H]-

This MassBank record with Accession MSBNK-PFOS_research_group-FFF00382 contains the MS2 mass spectrum of 53FTA with the InChIkey ABFCFCPCGMHSRX-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21)
SMILES OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key ABFCFCPCGMHSRX-UHFFFAOYSA-N
Molecular Formula C8H5F11O2
Exact Mass 342.011 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-PFOS_research_group-FFF00382
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Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000100037251 ZINC
    J2.811.863E Nikkaji
    177062 ChEBI
    DTXSID20874028 EPA CompTox Dashboard
    13312999 eMolecules
    14632790 PubChem
    SCHEMBL1828702 SureChEMBL
    The data in this table is sourced from UniChem at EBI.