Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (CDB005117)
Spectrum Details
| CDB ID: | CDB005117 |
|---|---|
| Compound Name: | 5,10-Methenyltetrahydrofolic acid |
| Derivative IUPAC Name: | (6aR)-3-amino-8-(4-{[(1S)-1-carboxylato-4-oxo-4-[(trimethylsilyl)oxy]butyl]carbamoyl}phenyl)-1-oxo-1H,4H,5H,6H,6aH,7H,8H-10λ⁵-imidazo[1,5-f]pteridin-10-ylium |
| Derivative SMILES: | C[Si](C)(C)OC(=O)CC[C@H](NC(=O)C1=CC=C(N2C=[N+]3C4=C(NC[C@@H]3C2)[NH]C(N)=NC4=O)C=C1)C(=O)[O-] |
| Derivative InChIKey: | InChIKey=YZIJRWZSWMCOCV-CVEARBPZSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-0230-9506630000-d9b025a3f36832b17d97 |
| 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: | C23H29N7O6Si |
| Molecular Weight (Monoisotopic Mass): | 527.195 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)CC[C@H](NC(=O)C1=CC=C(N2C=[N+]3C4=C(NC[C@@H]3C2)[NH]C(N)=NC4=O)C=C1)C(=O)[O-])
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 ]