Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive (CDB005081)
Spectrum Details
| CDB ID: | CDB005081 |
|---|---|
| Compound Name: | Adenosine diphosphate |
| Derivative IUPAC Name: | [({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-bis[(trimethylsilyl)oxy]oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid |
| Derivative SMILES: | C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=ZSIMKTAAMFAJKW-XNIJJKJLSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
| Splash Key: | splash10-004j-9814310000-161f4ca9b901a0d2af95 |
| 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: | C16H31N5O10P2Si2 |
| Molecular Weight (Monoisotopic Mass): | 571.108 Da |
| Derivative Type: | 2 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)OP(=O)(O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 753 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 753 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 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 ]