Predicted GC-MS Spectrum - Celecoxib glucuronide GC-MS (TMS_2_4) - 70eV, Positive (HMDB0061132)
Spectrum Details
| HMDB ID: | HMDB0061132 |
|---|---|
| Compound Name: | Celecoxib glucuronide |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | C[Si](C)(C)NS(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C2)C=C1 |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - Celecoxib glucuronide GC-MS (TMS_2_4) - 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: | C23H20F3N3O10S |
| Molecular Weight (Monoisotopic Mass): | 587.0821 Da |
| Derivative Type: | TMS_2_4 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)NS(=O)(=O)C1=CC=C(N2N=C(C(F)(F)F)C=C2C2=CC=C(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C=C2)C=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 758 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available