Dataset

Purpurin; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-

This MassBank record with Accession MSBNK-LCSB-LU076055 contains the MS2 mass spectrum of Purpurin with the InChIkey BBNQQADTFFCFGB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
SMILES OC1=CC(O)=C(O)C2=C1C(=O)C1=C(C=CC=C1)C2=O
InChI Key BBNQQADTFFCFGB-UHFFFAOYSA-N
Molecular Formula C14H8O5
Exact Mass 256.037 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-LCSB-LU076055
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MetadataPublished 2020-08-19
Related Molecule
  • 1,2,4-trihydroxyanthracene-9,10-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:8645 chebi
    9TF rcsb_pdb
    CHEMBL294264 chembl
    29429206 surechembl
    29539242 surechembl
    33871 surechembl
    6683 pubchem
    L1GT81LS6N fdasrs
    PD000957 probes_and_drugs
    YEQGIO CCDC
    33231 brenda
    HMDB0256928 hmdb
    Molport-000-627-704 molport
    67454 bindingdb
    The data in this table is sourced from UniChem at EBI.