Dataset

Bensulfuron-Methyl; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ01120755 contains the MS2 mass spectrum of Bensulfuron-Methyl with the InChIkey XMQFTWRPUQYINF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)
SMILES COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC
InChI Key XMQFTWRPUQYINF-UHFFFAOYSA-N
Molecular Formula C16H18N4O7S
Exact Mass 410.090 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01120755
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MetadataPublished 2023-04-27
Related Molecule
  • methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:3017 chebi
    60G rcsb_pdb
    CHEMBL2313154 chembl
    29368260 surechembl
    55028 surechembl
    54960 pubchem
    QWL4I737BL fdasrs
    PD210231 probes_and_drugs
    LIWBOJ CCDC
    186391 brenda
    38996 brenda
    75852 brenda
    60G - Ideal conformer pdbe
    HMDB0248961 hmdb
    Molport-003-931-377 molport
    50424591 bindingdb
    The data in this table is sourced from UniChem at EBI.