Dataset

Triflusulfuron-methyl

This MassBank record with Accession MSBNK-Waters-WA000231 contains the MS2 mass spectrum of Triflusulfuron-methyl with the InChIkey IMEVJVISCHQJRM-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)
SMILES COC(=O)c(c2)c(c(C)cc2)S(=O)(=O)NC(=O)Nc(n1)nc(OCC(F)(F)F)nc(N(C)C)1
InChI Key IMEVJVISCHQJRM-UHFFFAOYSA-N
Molecular Formula C17H19F3N6O6S
Exact Mass 492.104 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-WA000231
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:46:17.398092
MetadataModified 2024-01-11T22:46:17.594099
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C18901 KEGG Ligand
82047 ChEBI
HMDB0259213 Human Metabolome Database
J640.608D Nikkaji
EVEQEC CCDC
ZINC000002384331 ZINC
DTXSID2032502 EPA CompTox Dashboard
126535-15-7 ACToR
SCHEMBL55457 SureChEMBL
Y8AR13FYC0 FDA SRS
15943781 PubChem: Thomson Pharma
CHEMBL2143050 ChEMBL
92434 PubChem
46408 Brenda
CB8103147 ChemicalBook
511216 eMolecules
The data in this table is sourced from UniChem at EBI.