Dataset

Mesotrione

This MassBank record with Accession MSBNK-Athens_Univ-AU318002 contains the MS2 mass spectrum of Mesotrione with the InChIkey KPUREKXXPHOJQT-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
SMILES CS(=O)(=O)C1=CC=C(C(=O)C2C(=O)CCCC2=O)C(=C1)[N+]([O-])=O
InChI Key KPUREKXXPHOJQT-UHFFFAOYSA-N
Molecular Formula C14H13NO7S
Exact Mass 339.041 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-Athens_Univ-AU318002
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T10:02:12.722684
MetadataModified 2025-02-08T18:55:26.177136
MetadataPublished 2015-12-08
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CB3462579 ChemicalBook
ZINC000100004047 ZINC
126073 Brenda
175967 PubChem
15249532 PubChem: Thomson Pharma
PD118924 ProbesDrugs
48TR68G21T FDA SRS
104206-82-8 ACToR
SCHEMBL22116 SureChEMBL
499049 eMolecules
HMDB0254481 Human Metabolome Database
HY-12853 MedChemExpress
50264337 BindingDB
DTXSID7032424 EPA CompTox Dashboard
38321 ChEBI
CHEMBL1873440 ChEMBL
The data in this table is sourced from UniChem at EBI.