Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (MMDBc0029821)
Spectrum Details
| MiMe ID: | MMDBc0029821 |
|---|---|
| Compound Name: | Biotinyl-5'-AMP |
| Derivative IUPAC Name: | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}({5-[(4S)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy)phosphinic acid |
| Derivative SMILES: | C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OC(=O)CCCC[C@@H]2SCC3NC(=O)NC32)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O |
| Derivative InChIKey: | InChIKey=ROTFVAAUVUXRRG-DBXZCQSJSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-00kb-9733703000-98bae5a17ded03704629 |
| 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: | C23H36N7O9PSSi |
| Molecular Weight (Monoisotopic Mass): | 645.18 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OC(=O)CCCC[C@@H]2SCC3NC(=O)NC32)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 756 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 756 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
- Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]