Dataset

Carbetapentane; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ00376606 contains the MS2 mass spectrum of Carbetapentane with the InChIkey CFJMRBQWBDQYMK-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3
SMILES CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2
InChI Key CFJMRBQWBDQYMK-UHFFFAOYSA-N
Molecular Formula C20H31NO3
Exact Mass 333.230 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ00376606
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MetadataPublished 2024-06-14
Related Molecule
  • 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB11186 drugbank
    CHEBI:94484 chebi
    CHEMBL73234 chembl
    67879 surechembl
    2562 pubchem
    32C726X12W fdasrs
    PD013138 probes_and_drugs
    HMDB0249630 hmdb
    Molport-006-110-223 molport
    494 drugcentral
    94507 bindingdb
    The data in this table is sourced from UniChem at EBI.