Dataset

Bucharaine; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00052 contains the MS2 mass spectrum of Bucharaine with the InChIkey PBWIOAMUZKICDN-JLHYYAGUSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+
SMILES C/C(=C\COC1=CC(=O)NC2=CC=CC=C21)/CCC(C(C)(C)O)O
InChI Key PBWIOAMUZKICDN-JLHYYAGUSA-N
Molecular Formula C19H25NO4
Exact Mass 331.178 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-Washington_State_Univ-BML00052
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MetadataPublished 2016-01-19
Related Molecule
  • 4-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1H-quinolin-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DTXSID50416758 EPA CompTox Dashboard
    J16.792D Nikkaji
    3203 ChEBI
    CHEMBL1338870 ChEMBL
    C10649 KEGG Ligand
    SCHEMBL177779 SureChEMBL
    4775032 eMolecules
    60019994 NMRShiftDB
    5338262 PubChem
    The data in this table is sourced from UniChem at EBI.