Dataset

Macrosporin; LC-ESI-ITFT; MS2; CE: 45; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000188 contains the MS2 mass spectrum of Macrosporin with the InChIkey FKTPLNFTYJEAAB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H12O5/c1-7-3-9-10(6-12(7)17)16(20)14-11(15(9)19)4-8(21-2)5-13(14)18/h3-6,17-18H,1-2H3
SMILES CC1=C(C=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)OC)O
InChI Key FKTPLNFTYJEAAB-UHFFFAOYSA-N
Molecular Formula C16H12O5
Exact Mass 284.068 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-AC000188
Version
Author
Maintainer
Language
MetadataPublished 2017-07-07
Related Molecule
  • 1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    50480484 BindingDB
    J16.783E Nikkaji
    DTXSID50176769 EPA CompTox Dashboard
    CHEMBL463054 ChEMBL
    SCHEMBL16227189 SureChEMBL
    16888407 PubChem: Thomson Pharma
    159926 PubChem
    22225-67-8 ACToR
    70000558 NMRShiftDB
    31239935 eMolecules
    The data in this table is sourced from UniChem at EBI.