Predicted GC-MS Spectrum - Pimecrolimus GC-MS (TMS_1_3) - 70eV, Positive (HMDB0014481)
Spectrum Details
| HMDB ID: | HMDB0014481 |
|---|---|
| Compound Name: | Pimecrolimus |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CCC1=C(O[Si](C)(C)C)C[C@H](O)[C@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@H](Cl)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@@H](OC)C[C@@H](C)C/C(C)=C\1)[C@@H](OC)C[C@H]2C |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - Pimecrolimus GC-MS (TMS_1_3) - 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: | C43H68ClNO11 |
| Molecular Weight (Monoisotopic Mass): | 809.4481 Da |
| Derivative Type: | TMS_1_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CCC1=C(O[Si](C)(C)C)C[C@H](O)[C@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@H](Cl)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@@H](OC)C[C@@H](C)C/C(C)=C\1)[C@@H](OC)C[C@H]2C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available