Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive (MMDBc0047954)
Spectrum Details
| MiMe ID: | MMDBc0047954 |
|---|---|
| Compound Name: | 3-Carboxy-1-hydroxypropylthiamine diphosphate |
| Derivative IUPAC Name: | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-2-{4-oxo-1,4-bis[(trimethylsilyl)oxy]butyl}-1,3-thiazol-3-ium |
| Derivative SMILES: | CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N1 |
| Derivative InChIKey: | InChIKey=JNRZXHLOZNMTNN-UHFFFAOYNA-O |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
| Splash Key: | splash10-0002-8080197000-6f52c57ca3a187968f4b |
| 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: | C22H41N4O10P2SSi2+ |
| Molecular Weight (Monoisotopic Mass): | 671.155 Da |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CC1=NC=C(C[N+]2=C(C(CCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N1)
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 | 4.67 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 ]