Predicted GC-MS Spectrum - Ticagrelor GC-MS (2 TMS) - 70eV, Positive (HMDB0015702)
Spectrum Details
| HMDB ID: | HMDB0015702 |
|---|---|
| Compound Name: | Ticagrelor |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N1 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - Ticagrelor GC-MS (2 TMS) - 70eV, Positive |
| Splash Key: | splash10-0uei-5810579000-20481db318bcc027bef1 |
| 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: | C29H44F2N6O4SSi2 |
| Molecular Weight (Monoisotopic Mass): | 666.265 Da |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CCCSC1=NC(N[C@@H]2C[C@H]2C2=CC=C(F)C(F)=C2)=C2N=NN([C@@H]3C[C@H](OCCO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O)C2=N1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 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 ]