Dataset

Verrucarol; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000268 contains the MS2 mass spectrum of Verrucarol with the InChIkey ZSRVBNXAPSQDFY-OJVARPOJSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H22O4/c1-9-3-4-14(7-16)11(5-9)19-12-6-10(17)13(14,2)15(12)8-18-15/h5,10-12,16-17H,3-4,6-8H2,1-2H3/t10-,11-,12-,13-,14-,15+/m1/s1
SMILES CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)O)C)CO
InChI Key ZSRVBNXAPSQDFY-OJVARPOJSA-N
Molecular Formula C15H22O4
Exact Mass 266.152 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-AC000268
Version
Author
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-ol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL504718 ChEMBL
    J34.207F Nikkaji
    16Z45187LG FDA SRS
    4FAZ232G4J FDA SRS
    10038552 PubChem
    70103640 NMRShiftDB
    15021149 PubChem: Thomson Pharma
    16193861 PubChem: Thomson Pharma
    ZINC000005767450 ZINC
    The data in this table is sourced from UniChem at EBI.