Dataset

Cercosporin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

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

Chemical Information

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
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • 7,19-dihydroxy-5,21-bis[(2R)-2-hydroxypropyl]-6,20-dimethoxy-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaene-9,17-dione
    • 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.