Spectrum Details
MiMe ID:MMDBc0003715
Compound Name:Nigerone
Derivative IUPAC Name:10-{6,8-dimethoxy-2-methyl-4-oxo-5-[(trimethylsilyl)oxy]-4H-benzo[g]chromen-10-yl}-5-hydroxy-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one
Derivative SMILES:COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C4OC(C)=CC(=O)C4=C(O[Si](C)(C)C)C4=C(OC)C=C(OC)C=C34)C2=C1
Derivative InChIKey:InChIKey=HBNQQMVHJLSLNU-UHFFFAOYSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive
Splash Key:splash10-004i-1000069000-f795399d882d33f65e28
Notes:This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification.
Spectrum View
Experimental Conditions
Ionization Mode:Positive
Ionization Energy:70 eV
Chromatography Type:Gas Chromatography Column (GC)
Instrument Type:Single quadrupole, spectrum predicted by CFM-ID(EI)
Mass Resolution:0.0001 Da
Molecular Formula:C35H34O10Si
Molecular Weight (Monoisotopic Mass):642.192 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)OC3=C(C3=C4OC(C)=CC(=O)C4=C(O[Si](C)(C)C)C4=C(OC)C=C(OC)C=C34)C2=C1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file745 Bytes
Generated list of m/z values for the spectrum (TXT)Download file745 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
  1. Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]