Dataset

Rugulosin; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000568 contains the MS2 mass spectrum of Rugulosin with the InChIkey QFDPVUTXKUGISP-NVWQCAADSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3/t15?,16?,19-,20-,23?,24?,29-,30-/m1/s1
SMILES CC1=CC(=C2C(=C1)C(=O)[C@]34[C@@H]5C(C6C3C([C@@H]([C@]67C(=C(C8=C(C=C(C=C8C7=O)C)O)O)C5=O)C(=O)C4=C2O)O)O)O
InChI Key QFDPVUTXKUGISP-NVWQCAADSA-N
Molecular Formula C30H22O10
Exact Mass 542.121 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-AC000568
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MetadataPublished 2017-07-07
Related Molecule
  • (1R,2S,13R,17S)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    10053075 PubChem
    The data in this table is sourced from UniChem at EBI.