Predicted GC-MS Spectrum - GC-MS (TMS_3_16) - 70eV, Positive (MMDBc0055871)
Spectrum Details
| MiMe ID: | MMDBc0055871 |
|---|---|
| Compound Name: | D-octopine |
| Derivative IUPAC Name: | (2S)-2-{[(2R)-1-oxo-1-[(trimethylsilyl)oxy]propan-2-yl](trimethylsilyl)amino}-5-[N-(trimethylsilyl)carbamimidamido]pentanoic acid |
| Derivative SMILES: | C[C@H](C(=O)O[Si](C)(C)C)N([C@@H](CCCN(C(=N)N)[Si](C)(C)C)C(=O)O)[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=YBKNSGTWFUONHN-CABCVRRESA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_16) - 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: | C9H18N4O4 |
| Molecular Weight (Monoisotopic Mass): | 246.1328 Da |
| Derivative Type: | TMS_3_16 |
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 | 766 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References