Predicted GC-MS Spectrum - GC-MS (TMS_6_5) - 70eV, Positive (MMDBc0056159)
Spectrum Details
| MiMe ID: | MMDBc0056159 |
|---|---|
| Compound Name: | N,N'-diacetylchitobiono-1,5-lactone |
| Derivative IUPAC Name: | N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5R)-6-oxo-4-[(trimethylsilyl)oxy]-5-({1-[(trimethylsilyl)oxy]ethylidene}amino)-2-{[(trimethylsilyl)oxy]methyl}oxan-3-yl]oxy}-4,5-bis[(trimethylsilyl)oxy]-6-{[(trimethylsilyl)oxy]methyl}oxan-3-yl]ethanimidic acid |
| Derivative SMILES: | CC(O)=N[C@H]1[C@H](O[C@@H]2[C@@H](CO[Si](C)(C)C)OC(=O)[C@H](N=C(C)O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=JUGCZDMXEDNAMS-KFJSDSOLSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_6_5) - 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: | C16H26N2O11 |
| Molecular Weight (Monoisotopic Mass): | 422.1537 Da |
| Derivative Type: | TMS_6_5 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 777 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References