Predicted GC-MS Spectrum - GC-MS (TMS_5_53) - 70eV, Positive (MMDBc0055204)
Spectrum Details
| MiMe ID: | MMDBc0055204 |
|---|---|
| Compound Name: | 2-[(L-alanin-3-ylcarbamoyl)methyl]-3-(2-aminoethylcarbamoyl)-2-hydroxypropanoic acid |
| Derivative IUPAC Name: | (2S)-2-[bis(trimethylsilyl)amino]-3-{[(3S)-1-hydroxy-4-({2-[(trimethylsilyl)amino]ethyl}-C-hydroxycarbonimidoyl)-3-[(trimethylsilyl)oxy]-3-{[(trimethylsilyl)oxy]carbonyl}butylidene]amino}propanoic acid |
| Derivative SMILES: | C[Si](C)(C)NCCN=C(O)C[C@@](CC(O)=NC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=FDVAAWHRHRJSKJ-LVXARBLLSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_5_53) - 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: | C11H20N4O7 |
| Molecular Weight (Monoisotopic Mass): | 320.1332 Da |
| Derivative Type: | TMS_5_53 |
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 | 4.64 KB |
References