Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive (MMDBc0029478)
Spectrum Details
| MiMe ID: | MMDBc0029478 |
|---|---|
| Compound Name: | Inosine triphosphate |
| Derivative IUPAC Name: | {[hydroxy({[hydroxy({[(2R,3S,4R,5R)-4-hydroxy-3-[(trimethylsilyl)oxy]-5-{6-[(trimethylsilyl)oxy]-9H-purin-9-yl}oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid |
| Derivative SMILES: | C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O |
| Derivative InChIKey: | InChIKey=MXKQDDFQNZYMHB-XNIJJKJLSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
| Splash Key: | splash10-00fr-3110912000-6e11d70bc57c2ac2cefe |
| 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: | C16H31N4O14P3Si2 |
| Molecular Weight (Monoisotopic Mass): | 652.059 Da |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O)
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 | 4.67 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 ]