Dataset

Metosulam

This MassBank record with Accession MSBNK-AGILENT-AG000029 contains the MS2 mass spectrum of Metosulam with the InChIkey VGHPMIFEKOFHHQ-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3
SMILES CC1C=CC(Cl)=C(NS(=O)(=O)C2N=C3N=C(C=C(OC)N3N=2)OC)C=1Cl
InChI Key VGHPMIFEKOFHHQ-UHFFFAOYSA-N
Molecular Formula C14H13Cl2N5O4S
Exact Mass 417.007 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AGILENT-AG000029
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:29:05.108515
MetadataModified 2024-01-11T09:29:05.259900
MetadataPublished 2023-02-17
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
J669.286I Nikkaji
SCHEMBL55076 SureChEMBL
38SY84A64X FDA SRS
CHEMBL2288020 ChEMBL
86422 PubChem
15930507 PubChem: Thomson Pharma
139528-85-1 ACToR
CB9460355 ChemicalBook
HMDB0034850 Human Metabolome Database
G87 PDBe
206240 Brenda
ZINC000002382739 ZINC
82024 ChEBI
DTXSID9047544 EPA CompTox Dashboard
C18867 KEGG Ligand
511202 eMolecules
The data in this table is sourced from UniChem at EBI.