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Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive ()
Spectrum Details
T3DB ID: | Not Available |
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Compound Name: | Not Available |
Derivative IUPAC Name: | 11-methoxy-15-[(trimethylsilyl)oxy]-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),4,10,14,16,18-heptaen-13-one |
Derivative SMILES: | COC1=CC2=C(C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1O3)C1C=COC1O2 |
Derivative InChIKey: | InChIKey=UZSWUZYHWFHPBP-UHFFFAOYNA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
Splash Key: | splash10-0fer-2019000000-7b902eddc1918abd0dfd |
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 |
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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: | C21H20O6Si |
Molecular Weight (Monoisotopic Mass): | 396.103 Da |
Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: COC1=CC2=C(C3=C1C(=O)C1=C(O[Si](C)(C)C)C=CC=C1O3)C1C=COC1O2)
Documentation
Document Description | Download | File Size |
---|---|---|
List of m/z values for the spectrum (TXT) | Download file | 743 Bytes |
Generated list of m/z values for the spectrum (TXT) | Download file | 743 Bytes |
mzML formatted file (MZML) | Download file | 4.64 KB |
References
- 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 ]