Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (M2MDB000269)
Spectrum Details
| ECMDB ID: | ECMDB01134 |
|---|---|
| Compound Name: | Phosphoadenosine phosphosulfate |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-0002-9441110000-619798b0c3242743c13a View in MoNA |
| 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: | C13H23N5O13P2SSi |
| Molecular Weight (Monoisotopic Mass): | 579.026 Da |
| Molecular Weight (Avergae Mass): | 579.45 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](OP(=O)(O)O)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21)
Documentation
| Document Description | Download |
|---|---|
| List of m/z values for the spectrum | Download file |
| Generated list of m/z values for the spectrum | Download file |
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 ]