Dataset

PFDoDS; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ01145156 contains the MS2 mass spectrum of PFDoDS with the InChIkey CFCRODHVHXGTPC-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12HF25O3S/c13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)41(38,39)40/h(H,38,39,40)
SMILES C(C(C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI Key CFCRODHVHXGTPC-UHFFFAOYSA-N
Molecular Formula C12HF25O3S
Exact Mass 699.925 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-EQ01145156
Version
Author
Maintainer
Language
MetadataPublished 2024-05-15
Related Molecule
  • 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane-1-sulfonic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    79780-39-5 ACToR
    DTXSID20873011 EPA CompTox Dashboard
    J320.157K Nikkaji
    SCHEMBL716738 SureChEMBL
    3018866 PubChem
    The data in this table is sourced from UniChem at EBI.