Predicted GC-MS Spectrum - Doxorubicin-semiquinone GC-MS (TMS_1_1) - 70eV, Positive (HMDB0060822)
Spectrum Details
| HMDB ID: | HMDB0060822 |
|---|---|
| Compound Name: | Doxorubicin-semiquinone |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - Doxorubicin-semiquinone 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: | C27H33NO11 |
| Molecular Weight (Monoisotopic Mass): | 547.2054 Da |
| Derivative Type: | TMS_1_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC=CC2=C1C(O[Si](C)(C)C)C1=C(O)C3=C(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)C(O)=C1C2O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 751 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available