Dataset

Thifensulfuron-methyl

This MassBank record with Accession MSBNK-Waters-WA000223 contains the MS2 mass spectrum of Thifensulfuron-methyl with the InChIkey AHTPATJNIAFOLR-UHFFFAOYSA-N.

Chemical Info

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

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000223
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:48:00.877531
MetadataModified	2024-01-11T22:48:01.052265
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL1904815	ChEMBL
C10957	KEGG Ligand
510726	eMolecules
DTXSID1024124	EPA CompTox Dashboard
ZINC000001532076	ZINC
HY-W020020	MedChemExpress
CB7439269	ChemicalBook
SCHEMBL21300509	SureChEMBL
151287	Brenda
151279	Brenda
73674	PubChem
15978284	PubChem: Thomson Pharma
79277-27-3	ACToR
SCHEMBL53606	SureChEMBL
R4O	PDBe
5VFH25ES6F	FDA SRS
83453	ChEBI
HMDB0258993	Human Metabolome Database
AGEJII	CCDC
J372.958C	Nikkaji
The data in this table is sourced from UniChem at EBI.