Dataset

Oxycarboxin; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

This MassBank record with Accession MSBNK-LCSB-LU102704 contains the MS2 mass spectrum of Oxycarboxin with the InChIkey AMEKQAFGQBKLKX-UHFFFAOYSA-N.

Chemical Information

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 CC1=C(C(=O)NC2=CC=CC=C2)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/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-LCSB-LU102704
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MetadataPublished 2020-08-19
Related Molecule
  • 6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    217135 Brenda
    7858 ChEBI
    21330 PubChem
    500958 eMolecules
    60023577 NMRShiftDB
    5259-88-1 ACToR
    SCHEMBL18897 SureChEMBL
    NPU5GBN17X FDA SRS
    CHEMBL1712057 ChEMBL
    C10956 KEGG Ligand
    J3.071F Nikkaji
    ZINC000000129184 ZINC
    DTXSID8034792 EPA CompTox Dashboard
    MCULE-8801750656 Mcule
    KABFEA CCDC
    15021214 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.