Dataset

Perfluoroundecanoic acid (PFUnDA); LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU595150 contains the MS2 mass spectrum of Perfluoroundecanoic acid (PFUnDA) with the InChIkey SIDINRCMMRKXGQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34)
SMILES C(=O)(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)O
InChI Key SIDINRCMMRKXGQ-UHFFFAOYSA-N
Molecular Formula C11HF21O2
Exact Mass 563.964 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-AU595150
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Maintainer
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MetadataPublished 2020-04-11
Related Molecule
  • 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    83493 ChEBI
    CHEMBL3188332 ChEMBL
    J298.676K Nikkaji
    ZINC000095681634 ZINC
    DTXSID8047553 EPA CompTox Dashboard
    MCULE-5047409382 Mcule
    CB5262641 ChemicalBook
    77222 PubChem
    SCHEMBL82682 SureChEMBL
    508969 eMolecules
    16621627 PubChem: Thomson Pharma
    2058-94-8 ACToR
    The data in this table is sourced from UniChem at EBI.