Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive (T3D3081)
Spectrum Details
| T3DB ID: | T3D3081 |
|---|---|
| Compound Name: | (-)-Gossypol |
| Derivative IUPAC Name: | 1,6',7,7'-tetrahydroxy-3,3'-dimethyl-5,5'-bis(propan-2-yl)-1',6-bis[(trimethylsilyl)oxy]-[2,2'-binaphthalene]-8,8'-dicarbaldehyde |
| Derivative SMILES: | CC1=CC2=C(C(C)C)C(O[Si](C)(C)C)=C(O)C(C=O)=C2C(O)=C1C1=C(C)C=C2C(C(C)C)=C(O)C(O)=C(C=O)C2=C1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=UUBXIXVPVASSFL-UHFFFAOYSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
| Splash Key: | splash10-0002-0000019000-f115e0a1dfade9af2f9b |
| 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: | C36H46O8Si2 |
| Molecular Weight (Monoisotopic Mass): | 662.273 Da |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC1=CC2=C(C(C)C)C(O[Si](C)(C)C)=C(O)C(C=O)=C2C(O)=C1C1=C(C)C=C2C(C(C)C)=C(O)C(O)=C(C=O)C2=C1O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 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 ]