Predicted GC-MS Spectrum - GC-MS (TMS_2_22) - 70eV, Positive (MMDBc0031914)
Spectrum Details
| MiMe ID: | MMDBc0031914 |
|---|---|
| Compound Name: | L-Threonylcarbamoyladenylate |
| Derivative IUPAC Name: | (2S,3R)-2-({[({[(2R,3S,4R,5R)-5-{6-[bis(trimethylsilyl)amino]-9H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)methylidene}amino)-3-hydroxybutanoic acid |
| Derivative SMILES: | C[C@@H](O)[C@H](N=C(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)C(=O)O |
| Derivative InChIKey: | InChIKey=MBGVKZSOQZSFTH-CSLGFEJZSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_22) - 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: | C15H21N6O11P |
| Molecular Weight (Monoisotopic Mass): | 492.1006 Da |
| Derivative Type: | TMS_2_22 |
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 | 776 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References