Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive (CDB005170)
Spectrum Details
| CDB ID: | CDB005170 |
|---|---|
| Compound Name: | Cyclic pyranopterin monophosphate |
| Derivative IUPAC Name: | (4aR,5aR,11aR,12aS)-2-hydroxy-8-imino-10,12,12-tris[(trimethylsilyl)oxy]-4,4a,5a,6,7,8,11,11a,12,12a-decahydro-2H-1,3,5-trioxa-6,7,9,11-tetraaza-2λ⁵-phosphatetracen-2-one |
| Derivative SMILES: | C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N[C@@H]1[C@H](N2)O[C@@H]2COP(=O)(O)O[C@@H]2C1(O[Si](C)(C)C)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=KABPUUVHAZEJSC-MBMVNNNZSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive |
| Splash Key: | splash10-0h50-7792680000-b9bc8825f210f215306e |
| 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: | C19H38N5O8PSi3 |
| Molecular Weight (Monoisotopic Mass): | 579.177 Da |
| Derivative Type: | 3 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=NC(=N)[NH]C2=C1N[C@@H]1[C@H](N2)O[C@@H]2COP(=O)(O)O[C@@H]2C1(O[Si](C)(C)C)O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 748 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 748 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 ]