Dataset

Bensulfuron-Methyl

This MassBank record with Accession MSBNK-Eawag-EQ01120705 contains the MS2 mass spectrum of Bensulfuron-Methyl with the InChIkey XMQFTWRPUQYINF-UHFFFAOYSA-N.

Chemical Info

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

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01120705
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T14:17:27.774277
MetadataModified	2025-02-09T09:54:23.752574
MetadataPublished	2023-04-27

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
14904196	PubChem: Thomson Pharma
CHEMBL2313154	ChEMBL
54960	PubChem
104466-83-3	ACToR
QWL4I737BL	FDA SRS
83055-99-6	ACToR
501853	eMolecules
CB2680057	ChemicalBook
75852	Brenda
38996	Brenda
SCHEMBL55028	SureChEMBL
C10937	KEGG Ligand
J195.901H	Nikkaji
50424591	BindingDB
LIWBOJ	CCDC
HMDB0248961	Human Metabolome Database
HY-B0870	MedChemExpress
60G	PDBe
3017	ChEBI
ZINC000001532062	ZINC
DTXSID7024164	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.