Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive ()
Spectrum Details
| T3DB ID: | Not Available |
|---|---|
| Compound Name: | Not Available |
| Derivative IUPAC Name: | trimethylsilyl 3,6,8-trihydroxy-1-methyl-9,10-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(trimethylsilyl)oxy]-9,10-dihydroanthracene-2-carboxylate |
| Derivative SMILES: | CC1=C(C(=O)O[Si](C)(C)C)C(O)=CC2=C1C(=O)C1=C(O)C(C3OC(CO)C(O)C(O)C3O)=C(O)C(O[Si](C)(C)C)=C1C2=O |
| Derivative InChIKey: | InChIKey=KNQPATKXZZKLQU-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
| Splash Key: | splash10-00fs-4100095000-80e7d8ab1196f8641c4c |
| 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: | C28H36O13Si2 |
| Molecular Weight (Monoisotopic Mass): | 636.169 Da |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC1=C(C(=O)O[Si](C)(C)C)C(O)=CC2=C1C(=O)C1=C(O)C(C3OC(CO)C(O)C(O)C3O)=C(O)C(O[Si](C)(C)C)=C1C2=O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 740 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 740 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 ]