Dataset

Aurofusarin; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000703 contains the MS2 mass spectrum of Aurofusarin with the InChIkey VSWWTKVILIZDGX-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C30H18O12/c1-9-5-13(31)19-15(41-9)7-11-17(25(19)35)27(37)21(29(39-3)23(11)33)22-28(38)18-12(24(34)30(22)40-4)8-16-20(26(18)36)14(32)6-10(2)42-16/h5-8,35-36H,1-4H3
SMILES CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C(=O)C(=C(C3=O)OC)C4=C(C(=O)C5=CC6=C(C(=O)C=C(O6)C)C(=C5C4=O)O)OC
InChI Key VSWWTKVILIZDGX-UHFFFAOYSA-N
Molecular Formula C30H18O12
Exact Mass 570.080 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-AC000703
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • 5-hydroxy-7-(5-hydroxy-8-methoxy-2-methyl-4,6,9-trioxobenzo[g]chromen-7-yl)-8-methoxy-2-methylbenzo[g]chromene-4,6,9-trione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    136883129 PubChem: Thomson Pharma
    DTXSID50157250 EPA CompTox Dashboard
    SCHEMBL5578918 SureChEMBL
    177751 ChEBI
    J13.450C Nikkaji
    70108933 NMRShiftDB
    13191-64-5 ACToR
    EYG3R23SI1 FDA SRS
    99586 PubChem
    The data in this table is sourced from UniChem at EBI.