Dataset

Kotanin

This MassBank record with Accession MSBNK-AAFC-AC000179 contains the MS2 mass spectrum of Kotanin with the InChIkey CSJOUDOXDHMIAH-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C24H22O8/c1-11-7-13(27-3)21(23-19(11)15(29-5)9-17(25)31-23)22-14(28-4)8-12(2)20-16(30-6)10-18(26)32-24(20)22/h7-10H,1-6H3
SMILES CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)OC)OC
InChI Key CSJOUDOXDHMIAH-UHFFFAOYSA-N
Molecular Formula C24H22O8
Exact Mass 438.131 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-AAFC-AC000179
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:41.103271
MetadataModified 2024-01-11T09:22:41.281710
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
34059 PubChem
J18.292C Nikkaji
DTXSID00182193 EPA CompTox Dashboard
MTBLC64454 Metabolights
16089478 PubChem: Thomson Pharma
SCHEMBL1696046 SureChEMBL
27909-08-6 ACToR
64454 ChEBI
PD078110 ProbesDrugs
CHEMBL4634315 ChEMBL
70013682 NMRShiftDB
The data in this table is sourced from UniChem at EBI.