Predicted GC-MS Spectrum - 25-O-Desacetyl rifabutin GC-MS (TMS_1_2) - 70eV, Positive (HMDB0060732)
Spectrum Details
| HMDB ID: | HMDB0060732 |
|---|---|
| Compound Name: | 25-O-Desacetyl rifabutin |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CO[C@H]1/C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(N=C(O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H]1C)C(C=NN1CCN(C)CC1)=C(O)C4=C3C2=O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - 25-O-Desacetyl rifabutin GC-MS (TMS_1_2) - 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: | C41H56N4O11 |
| Molecular Weight (Monoisotopic Mass): | 780.3946 Da |
| Derivative Type: | TMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CO[C@H]1/C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O[Si](C)(C)C)=C(N=C(O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H]1C)C(C=NN1CCN(C)CC1)=C(O)C4=C3C2=O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 744 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available