Dataset

Perfluoroheptanoic acid; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU241060 contains the MS2 mass spectrum of Perfluoroheptanoic acid with the InChIkey ZWBAMYVPMDSJGQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)
SMILES OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key ZWBAMYVPMDSJGQ-UHFFFAOYSA-N
Molecular Formula C7HF13O2
Exact Mass 363.977 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-AU241060
Version
Author
Maintainer
Language
MetadataPublished 2019-03-29
Related Molecule
  • 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL172763 ChEMBL
    35547 ChEBI
    CB6489085 ChemicalBook
    DTXSID1037303 EPA CompTox Dashboard
    HMDB0256322 Human Metabolome Database
    J213.583C Nikkaji
    67818 PubChem
    15941274 PubChem: Thomson Pharma
    375-85-9 ACToR
    4EI PDBe
    499629 eMolecules
    ZINC000043443262 ZINC
    SCHEMBL64484 SureChEMBL
    MCULE-7519380581 Mcule
    The data in this table is sourced from UniChem at EBI.