Dataset

Perfluorobutanoic acid; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU238158 contains the MS2 mass spectrum of Perfluorobutanoic acid with the InChIkey YPJUNDFVDDCYIH-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)
SMILES OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChI Key YPJUNDFVDDCYIH-UHFFFAOYSA-N
Molecular Formula C4HF7O2
Exact Mass 213.986 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-AU238158
Version
Author
Maintainer
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MetadataPublished 2019-03-29
Related Molecule
  • 2,2,3,3,4,4,4-heptafluorobutanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL367680 ChEMBL
    39426 ChEBI
    J42.917A Nikkaji
    DTXSID4059916 EPA CompTox Dashboard
    HMDB0253102 Human Metabolome Database
    9777 PubChem
    14797774 PubChem: Thomson Pharma
    375-22-4 ACToR
    484628 eMolecules
    ZINC000003861259 ZINC
    12VHZ8L29I FDA SRS
    CB5853573 ChemicalBook
    SCHEMBL37922 SureChEMBL
    20162059 NMRShiftDB
    MCULE-5927217834 Mcule
    The data in this table is sourced from UniChem at EBI.