Dataset

Cercosporin

This MassBank record with Accession MSBNK-AAFC-AC000541 contains the MS2 mass spectrum of Cercosporin with the InChIkey MXLWQNCWIIZUQT-GHMZBOCLSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-31,34-35H,5-6,9H2,1-4H3/t10-,11-/m1/s1
SMILES C[C@H](CC1=C(C(=C2C(=O)C=C3C4=C5C(=CC(=O)C6=C(C(=C(C(=C56)C1=C42)C[C@@H](C)O)OC)O)OCO3)O)OC)O
InChI Key MXLWQNCWIIZUQT-GHMZBOCLSA-N
Molecular Formula C29H26O10
Exact Mass 534.153 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-AC000541
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:24:10.729836
MetadataModified 2024-01-11T09:24:10.886903
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
36101-35-6 ACToR
80002043 NMRShiftDB
91617 PubChem
ZINC000004536350 ZINC
The data in this table is sourced from UniChem at EBI.