Dataset

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

This MassBank record with Accession MSBNK-Athens_Univ-AU595551 contains the MS2 mass spectrum of Perfluorobutane sulfonic acid (PFBS) with the InChIkey JGTNAGYHADQMCM-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)
SMILES C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F
InChI Key JGTNAGYHADQMCM-UHFFFAOYSA-N
Molecular Formula C4HF9O3S
Exact Mass 299.950 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-AU595551
Version
Author
Maintainer
Language
MetadataPublished 2020-04-11
Related Molecule
  • 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB6321385 ChemicalBook
    ZINC000006827719 ZINC
    SCHEMBL23932 SureChEMBL
    67815 PubChem
    14849523 PubChem: Thomson Pharma
    375-73-5 ACToR
    521703 eMolecules
    CHEMBL1198521 ChEMBL
    DTXSID5030030 EPA CompTox Dashboard
    132446 ChEBI
    1FV02N6NVO FDA SRS
    J213.578G Nikkaji
    HMDB0246220 Human Metabolome Database
    CB84803872 ChemicalBook
    The data in this table is sourced from UniChem at EBI.