Dataset

Carabrone; LC-ESI-ITFT; MS2; CE: 50eV; [M+H]+

This MassBank record with Accession MSBNK-mFam-MC14_000023 contains the MS2 mass spectrum of Carabrone with the InChIkey AGIQIKMGJVLKMA-NLRWUALESA-N.

Chemical Information

Molecular Image
InChI InChI=1S/C15H20O3/c1-8(16)4-5-11-12-6-10-9(2)14(17)18-13(10)7-15(11,12)3/h10-13H,2,4-7H2,1,3H3/t10-,11+,12+,13-,15-/m1/s1
SMILES CC(=O)CC[C@H]1[C@H]2[C@@]1(C[C@@H]3[C@H](C2)C(=C)C(=O)O3)C
InChI Key AGIQIKMGJVLKMA-NLRWUALESA-N
Exact Mass 248.141 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-mFam-MC14_000023
Version
Author
Maintainer
Language
MetadataPublished 2023-02-05
Related Molecule
  • (3aR,4aS,5S,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL3315226 chembl
    164879 pubchem
    PD125224 probes_and_drugs
    NASDET CCDC
    267214 brenda
    DTXSID90938585 comptox
    Molport-001-742-430 molport
    The data in this table is sourced from UniChem at EBI.