Spectrum Details
MiMe ID:MMDBc0019803
Compound Name:Aurantricholide B
Derivative IUPAC Name:6,7-bis[(trimethylsilyl)oxy]-3-{4-[(trimethylsilyl)oxy]phenyl}-2H-furo[3,2-b]chromen-2-one
Derivative SMILES:C[Si](C)(C)OC1=CC=C(C2=C3OC4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C4C=C3OC2=O)C=C1
Derivative InChIKey:InChIKey=DFWJXNXFBADZCI-UHFFFAOYSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive
Splash Key:splash10-0ir0-3100920000-02cd9c14d2f9e94de2fb
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:C26H34O6Si3
Molecular Weight (Monoisotopic Mass):526.166 Da
Derivative Type:3 TMS
Notes
Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=C(C2=C3OC4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C4C=C3OC2=O)C=C1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file741 Bytes
Generated list of m/z values for the spectrum (TXT)Download file741 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 ]