Dataset

Purpurin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA01019 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 O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChI Key BBNQQADTFFCFGB-UHFFFAOYSA-N
Molecular Formula C14H8O5
Exact Mass 256.217 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-NGA01019
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MetadataPublished 2018-04-04
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
    DTXSID4021214 EPA CompTox Dashboard
    J3.859H Nikkaji
    HY-N0571 MedChemExpress
    YEQGIO CCDC
    67454 BindingDB
    HMDB0256928 Human Metabolome Database
    9TF PDBe
    8645 ChEBI
    CHEMBL294264 ChEMBL
    C10395 KEGG Ligand
    ZINC000003861633 ZINC
    CB0715728 ChemicalBook
    33231 Brenda
    MTBLC8645 Metabolights
    MCULE-4728464964 Mcule
    SCHEMBL33871 SureChEMBL
    30100945 NMRShiftDB
    490133 eMolecules
    6683 PubChem
    PD000957 ProbesDrugs
    15196889 PubChem: Thomson Pharma
    81-54-9 ACToR
    L1GT81LS6N FDA SRS
    The data in this table is sourced from UniChem at EBI.