Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive ()
Spectrum Details
| T3DB ID: | Not Available |
|---|---|
| Compound Name: | Not Available |
| Derivative IUPAC Name: | (3S,7R,11E)-3-methyl-7,14,16-tris[(trimethylsilyl)oxy]-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one |
| Derivative SMILES: | C[C@H]1CCC[C@H](O[Si](C)(C)C)CCC/C=C/C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1 |
| Derivative InChIKey: | InChIKey=WOQLEUHTMOUINU-XWIPDCMNSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive |
| Splash Key: | splash10-0229-8500950000-f4d3c9bdf8d5f08d6cad |
| 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: | C27H48O5Si3 |
| Molecular Weight (Monoisotopic Mass): | 536.281 Da |
| Derivative Type: | 3 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[C@H]1CCC[C@H](O[Si](C)(C)C)CCC/C=C/C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 744 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 744 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 ]