Dataset

Perfluorotridecanoic acid (PFTrDA); LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU595352 contains the MS2 mass spectrum of Perfluorotridecanoic acid (PFTrDA) with the InChIkey LVDGGZAZAYHXEY-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13HF25O2/c14-2(15,1(39)40)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)38/h(H,39,40)
SMILES C(=O)(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)O
InChI Key LVDGGZAZAYHXEY-UHFFFAOYSA-N
Molecular Formula C13HF25O2
Exact Mass 663.958 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-AU595352
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Maintainer
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MetadataPublished 2020-04-11
Related Molecule
  • 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL2447939 chembl
    105881 surechembl
    3018355 pubchem
    PD192461 probes_and_drugs
    HMDB0256336 hmdb
    Molport-003-938-358 molport
    The data in this table is sourced from UniChem at EBI.