Dataset

Oxycarboxin

This MassBank record with Accession MSBNK-Waters-WA000036 contains the MS2 mass spectrum of Oxycarboxin with the InChIkey AMEKQAFGQBKLKX-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
SMILES c(c2)ccc(c2)NC(=O)C(=C(C)1)S(=O)(=O)CCO1
InChI Key AMEKQAFGQBKLKX-UHFFFAOYSA-N
Molecular Formula C12H13NO4S
Exact Mass 267.057 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-WA000036
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:46:54.672371
MetadataModified 2024-01-11T22:46:54.847554
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
500958 eMolecules
CHEMBL1712057 ChEMBL
C10956 KEGG Ligand
217135 Brenda
15021214 PubChem: Thomson Pharma
ZINC000000129184 ZINC
DTXSID8034792 EPA CompTox Dashboard
MCULE-8801750656 Mcule
J3.071F Nikkaji
KABFEA CCDC
21330 PubChem
7858 ChEBI
60023577 NMRShiftDB
5259-88-1 ACToR
SCHEMBL18897 SureChEMBL
NPU5GBN17X FDA SRS
The data in this table is sourced from UniChem at EBI.