Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive ()
Spectrum Details
| T3DB ID: | Not Available |
|---|---|
| Compound Name: | Not Available |
| Derivative IUPAC Name: | trimethylsilyl 2-(4-{4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]-1-[(trimethylsilyl)oxy]butyl}phenyl)-2-methylpropanoate |
| Derivative SMILES: | CC(C)(C(=O)O[Si](C)(C)C)C1=CC=C(C(CCCN2CCC(C(O)(C3=CC=CC=C3)C3=CC=CC=C3)CC2)O[Si](C)(C)C)C=C1 |
| Derivative InChIKey: | InChIKey=BPXDMORYSIIJFY-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
| Splash Key: | splash10-001i-1931153000-7fd2e3b3cc17ae068da6 |
| 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: | C38H55NO4Si2 |
| Molecular Weight (Monoisotopic Mass): | 645.367 Da |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC(C)(C(=O)O[Si](C)(C)C)C1=CC=C(C(CCCN2CCC(C(O)(C3=CC=CC=C3)C3=CC=CC=C3)CC2)O[Si](C)(C)C)C=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 749 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 749 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 ]