Dataset

Griseofulvin; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000511 contains the MS2 mass spectrum of Griseofulvin with the InChIkey DDUHZTYCFQRHIY-RBHXEPJQSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1
SMILES C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC
InChI Key DDUHZTYCFQRHIY-RBHXEPJQSA-N
Molecular Formula C17H17ClO6
Exact Mass 352.071 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-AAFC-AC000511
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00400 drugbank
    CHEBI:27779 chebi
    LMPK13060001 lipidmaps
    CHEMBL562 chembl
    21988 surechembl
    29379397 surechembl
    441140 pubchem
    32HRV3E3D5 fdasrs
    PD002235 probes_and_drugs
    GRISFL CCDC
    HMDB0014544 hmdb
    Molport-001-739-410 molport
    1331 drugcentral
    31775 bindingdb
    The data in this table is sourced from UniChem at EBI.