Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive (T3D3020)
Spectrum Details
| T3DB ID: | T3D3020 |
|---|---|
| Compound Name: | Mitoxantrone |
| Derivative IUPAC Name: | 1,4-bis(8,8-dimethyl-7-oxa-1,4-diaza-8-silanonan-1-yl)-5-hydroxy-8-[(trimethylsilyl)oxy]-9,10-dihydroanthracene-9,10-dione |
| Derivative SMILES: | C[Si](C)(C)OCCNCCNC1=CC=C(NCCNCCO[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O |
| Derivative InChIKey: | InChIKey=QURFDHGBYYHONI-UHFFFAOYSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive |
| Splash Key: | splash10-052b-3100094000-753b733851babd16586e |
| 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: | C31H52N4O6Si3 |
| Molecular Weight (Monoisotopic Mass): | 660.319 Da |
| Derivative Type: | 3 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OCCNCCNC1=CC=C(NCCNCCO[Si](C)(C)C)C2=C1C(=O)C1=C(O)C=CC(O[Si](C)(C)C)=C1C2=O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 756 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 756 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 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 ]