Dataset

Trichoverrol A; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000251 contains the MS2 mass spectrum of Trichoverrol A with the InChIkey QFKRKMXPKBHGGO-OYWHZMLYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C23H32O7/c1-14-8-9-22(12-24)18(10-14)29-19-11-17(21(22,3)23(19)13-28-23)30-20(27)7-5-4-6-16(26)15(2)25/h4-7,10,15-19,24-26H,8-9,11-13H2,1-3H3/b6-4+,7-5-/t15-,16-,17+,18+,19+,21+,22+,23-/m0/s1
SMILES CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO
InChI Key QFKRKMXPKBHGGO-OYWHZMLYSA-N
Molecular Formula C23H32O7
Exact Mass 420.215 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-AC000251
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • [(1S,2R,7R,9R,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2Z,4E,6S,7S)-6,7-dihydroxyocta-2,4-dienoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J546.786A Nikkaji
    70004084 NMRShiftDB
    101649339 PubChem
    23412OK33Q FDA SRS
    ZINC000085562893 ZINC
    The data in this table is sourced from UniChem at EBI.