Dataset

PFHxDA; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ01144551 contains the MS2 mass spectrum of PFHxDA with the InChIkey OJMBMWRMTMHMSZ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16HF31O2/c17-2(18,1(48)49)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)47/h(H,48,49)
SMILES C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI Key OJMBMWRMTMHMSZ-UHFFFAOYSA-N
Molecular Formula C16HF31O2
Exact Mass 813.948 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-EQ01144551
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Maintainer
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MetadataPublished 2024-05-15
Related Molecule
  • 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluorohexadecanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    A1BM9 rcsb_pdb
    516892 surechembl
    106027 pubchem
    45VZ768E35 fdasrs
    A1BM9 - Ideal conformer pdbe
    Molport-000-158-059 molport
    The data in this table is sourced from UniChem at EBI.