Dataset

Fipronil sulfone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU242159 contains the MS2 mass spectrum of Fipronil sulfone with the InChIkey LGHZJDKSVUTELU-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2
SMILES NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F
InChI Key LGHZJDKSVUTELU-UHFFFAOYSA-N
Molecular Formula C12H4Cl2F6N4O2S
Exact Mass 451.934 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU242159
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MetadataPublished 2019-03-29
Related Molecule
  • 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    KE7T0T1PQ7 FDA SRS
    70115493 NMRShiftDB
    120068-36-2 ACToR
    85158089 PubChem: Thomson Pharma
    3078139 PubChem
    SCHEMBL922220 SureChEMBL
    CB6500597 ChemicalBook
    MTBLC83487 Metabolights
    DTXSID6074750 EPA CompTox Dashboard
    83487 ChEBI
    J1.048.279H Nikkaji
    HMDB0252267 Human Metabolome Database
    ZINC000033900823 ZINC
    The data in this table is sourced from UniChem at EBI.