Dataset

Thifensulfuron-methyl; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

This MassBank record with Accession MSBNK-Waters-WA000220 contains the MS2 mass spectrum of Thifensulfuron-methyl with the InChIkey AHTPATJNIAFOLR-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
SMILES COc(n2)nc(nc(C)2)NC(=O)NS(=O)(=O)c(c1)c(sc1)C(=O)OC
InChI Key AHTPATJNIAFOLR-UHFFFAOYSA-N
Molecular Formula C12H13N5O6S2
Exact Mass 387.031 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000220
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MetadataPublished 2016-01-19
Related Molecule
  • methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    151287 Brenda
    CB7439269 ChemicalBook
    151279 Brenda
    73674 PubChem
    15978284 PubChem: Thomson Pharma
    79277-27-3 ACToR
    SCHEMBL53606 SureChEMBL
    R4O PDBe
    5VFH25ES6F FDA SRS
    510726 eMolecules
    CHEMBL1904815 ChEMBL
    C10957 KEGG Ligand
    J372.958C Nikkaji
    HMDB0258993 Human Metabolome Database
    83453 ChEBI
    HY-W020020 MedChemExpress
    AGEJII CCDC
    ZINC000001532076 ZINC
    DTXSID1024124 EPA CompTox Dashboard
    SCHEMBL21300509 SureChEMBL
    The data in this table is sourced from UniChem at EBI.