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