Dataset

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

This MassBank record with Accession MSBNK-Athens_Univ-AU238659 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-AU238659
Version
Author
Maintainer
Language
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
    511204 eMolecules
    91760 PubChem
    16196048 PubChem: Thomson Pharma
    SCHEMBL55030 SureChEMBL
    99105-77-8 ACToR
    114680-61-4 ACToR
    5UEH9SXW7V FDA SRS
    PD063848 ProbesDrugs
    123174-48-1 ACToR
    CHEMBL2252422 ChEMBL
    HY-107368 MedChemExpress
    50075318 BindingDB
    83465 ChEBI
    HMDB0258570 Human Metabolome Database
    J660.087E Nikkaji
    16758 Brenda
    155079 Brenda
    135217 Brenda
    ZINC000100004255 ZINC
    5BQ PDBe
    DTXSID9058230 EPA CompTox Dashboard
    CB6710497 ChemicalBook
    The data in this table is sourced from UniChem at EBI.