Predicted GC-MS Spectrum - GC-MS (TMS_6_1) - 70eV, Positive (MMDBc0055342)
Spectrum Details
| MiMe ID: | MMDBc0055342 |
|---|---|
| Compound Name: | 3-[[[(2R,3R)-3-carboxyoxiran-2-yl]carbonyl]amino]-L-alanine |
| Derivative IUPAC Name: | trimethylsilyl (2S)-3-[bis(trimethylsilyl)amino]-2-({[(2R,3R)-3-(2,2,6,6-tetramethyl-3-oxa-5-aza-2,6-disilahept-4-en-4-yl)oxiran-2-yl][(trimethylsilyl)oxy]methylidene}amino)propanoate |
| Derivative SMILES: | C[Si](C)(C)N=C(O[Si](C)(C)C)[C@@H]1O[C@H]1C(=N[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=VCVVXAVTAMAAOZ-BHDDXSALSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_6_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: | C7H11N3O5 |
| Molecular Weight (Monoisotopic Mass): | 217.0699 Da |
| Derivative Type: | TMS_6_1 |
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 | 773 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References