Predicted GC-MS Spectrum - [(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate GC-MS (TMS_1_1) - 70eV, Positive (HMDB0246478)
Spectrum Details
| HMDB ID: | HMDB0246478 |
|---|---|
| Compound Name: | [(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[Si](C)(C)OC(C(=O)OC1CN2CCC1CC2)(C1=CC=CC=C1)C1=CC=C(I)C=C1 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - [(3S)-1-Azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-(4-iodophenyl)-2-phenylacetate GC-MS (TMS_1_1) - 70eV, Positive |
| Splash Key: | Not Available |
| 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: | C21H22INO3 |
| Molecular Weight (Monoisotopic Mass): | 463.0644 Da |
| Derivative Type: | TMS_1_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC(C(=O)OC1CN2CCC1CC2)(C1=CC=CC=C1)C1=CC=C(I)C=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 746 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available