Predicted GC-MS Spectrum - GC-MS (TMS_3_19) - 70eV, Positive (MMDBc0029547)
Spectrum Details
| MiMe ID: | MMDBc0029547 |
|---|---|
| Compound Name: | 5-Methyltetrahydropteroyltri-L-glutamic acid |
| Derivative IUPAC Name: | (4S)-5-[(1-{[(2S)-2-amino-4-carboxybutanoyl]oxy}-1-(4-{[(2S)-2-amino-5-oxo-5-[(trimethylsilyl)oxy]pentanoyl]oxy}-5-methyl-2-[(trimethylsilyl)imino]-1,2,5,8-tetrahydropteridin-6-yl)propan-2-yl)oxy]-5-oxo-4-[(trimethylsilyl)amino]pentanoic acid |
| Derivative SMILES: | CC(OC(=O)[C@H](CCC(=O)O)N[Si](C)(C)C)C(OC(=O)[C@@H](N)CCC(=O)O)C1=CNC2=C(C(OC(=O)[C@@H](N)CCC(=O)O[Si](C)(C)C)=NC(=N[Si](C)(C)C)N2)N1C |
| Derivative InChIKey: | InChIKey=AIEUXYOSQDVAEY-BTOCIMNBSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_19) - 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: | C25H36N8O12 |
| Molecular Weight (Monoisotopic Mass): | 640.2453 Da |
| Derivative Type: | TMS_3_19 |
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 | 775 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References