Dataset

Tschimganin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+Na]+

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA00888 contains the MS2 mass spectrum of Tschimganin with the InChIkey KTOAGBIQQPGNIR-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H24O4/c1-17(2)12-7-8-18(17,3)15(10-12)22-16(20)11-5-6-13(19)14(9-11)21-4/h5-6,9,12,15,19H,7-8,10H2,1-4H3
SMILES COc1cc(C(=O)OC2CC3CCC2(C)C3(C)C)ccc1O
InChI Key KTOAGBIQQPGNIR-UHFFFAOYSA-N
Molecular Formula C18H24O4
Exact Mass 304.390 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-RIKEN_NPDepo-NGA00888
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MetadataPublished 2018-04-04
Related Molecule
  • (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxy-3-methoxybenzoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-7317820193 Mcule
    2463446 eMolecules
    261818 Brenda
    70085135 NMRShiftDB
    2946267 PubChem
    SCHEMBL15603489 SureChEMBL
    SCHEMBL20077375 SureChEMBL
    The data in this table is sourced from UniChem at EBI.