Dataset

Perfluorododecanoic acid (PFDoDA); LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU595251 contains the MS2 mass spectrum of Perfluorododecanoic acid (PFDoDA) with the InChIkey CXGONMQFMIYUJR-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12HF23O2/c13-2(14,1(36)37)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h(H,36,37)
SMILES C(=O)(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)O
InChI Key CXGONMQFMIYUJR-UHFFFAOYSA-N
Molecular Formula C12HF23O2
Exact Mass 613.961 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-AU595251
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MetadataPublished 2020-04-11
Related Molecule
  • 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    67545 PubChem
    perfluorododecanoic acid Atlas
    505261 eMolecules
    14912072 PubChem: Thomson Pharma
    307-55-1 ACToR
    SCHEMBL108127 SureChEMBL
    90633 ChEBI
    DTXSID8031861 EPA CompTox Dashboard
    J111.002K Nikkaji
    HMDB0256318 Human Metabolome Database
    ZINC000095669615 ZINC
    MCULE-7609195664 Mcule
    P6G1J7NM2D FDA SRS
    CB8456483 ChemicalBook
    The data in this table is sourced from UniChem at EBI.