Dataset

Sulcotrione; LC-ESI-QTOF; MS2; CE: Ramp 25.1-37.6 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU238662 contains the MS2 mass spectrum of Sulcotrione with the InChIkey PQTBTIFWAXVEPB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
SMILES CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)C1C(=O)CCCC1=O
InChI Key PQTBTIFWAXVEPB-UHFFFAOYSA-N
Molecular Formula C14H13ClO5S
Exact Mass 328.017 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-AU238662
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MetadataPublished 2019-03-29
Related Molecule
  • 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:83465 chebi
    5BQ rcsb_pdb
    CHEMBL2252422 chembl
    29565861 surechembl
    55030 surechembl
    91760 pubchem
    5UEH9SXW7V fdasrs
    PD063848 probes_and_drugs
    135217 brenda
    155079 brenda
    16758 brenda
    5BQ pdbe
    HMDB0258570 hmdb
    Molport-003-933-774 molport
    50075318 bindingdb
    The data in this table is sourced from UniChem at EBI.