Dataset

Rugulotrosin A; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M-H]-

This MassBank record with Accession MSBNK-HBM4EU-HB003227 contains the MS2 mass spectrum of Rugulotrosin A with the InChIkey FCBFXINPLHGRFE-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C32H30O14/c1-11-9-15-21(27(39)23-13(33)5-7-17(35)31(23,45-15)29(41)43-3)25(37)19(11)20-12(2)10-16-22(26(20)38)28(40)24-14(34)6-8-18(36)32(24,46-16)30(42)44-4/h9-10,17-18,35-40H,5-8H2,1-4H3
SMILES CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)OC5(C(CCC(=O)C5=C4O)O)C(=O)OC)O)O)C(=C6C(=O)CCC(C6(O2)C(=O)OC)O)O
InChI Key FCBFXINPLHGRFE-UHFFFAOYSA-N
Molecular Formula C32H30O14
Exact Mass 638.164 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-HBM4EU-HB003227
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Maintainer
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MetadataPublished 2021-10-11
Related Molecule
  • methyl 4,8,9-trihydroxy-6-methyl-1-oxo-7-(1,5,9-trihydroxy-10a-methoxycarbonyl-3-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl)-3,4-dihydro-2H-xanthene-4a-carboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    118797325 pubchem
    The data in this table is sourced from UniChem at EBI.