Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (MMDBc0030447)
Spectrum Details
| MiMe ID: | MMDBc0030447 |
|---|---|
| Compound Name: | Tetrahydrofolyl-[Glu](2) |
| Derivative IUPAC Name: | 2-{4-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido}-5-oxo-5-[(trimethylsilyl)oxy]pentanoic acid |
| Derivative SMILES: | C[Si](C)(C)OC(=O)CCC(NC(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(=O)O)C(=O)O |
| Derivative InChIKey: | InChIKey=BTNGUZZMQXKQAV-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive |
| Splash Key: | splash10-0fdk-6293218000-7e3064684464aa734ccb |
| 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: | C27H38N8O9Si |
| Molecular Weight (Monoisotopic Mass): | 646.253 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)CCC(NC(=O)CCC(NC(=O)C1=CC=C(NCC2CNC3=C(N2)C(=O)[NH]C(N)=N3)C=C1)C(=O)O)C(=O)O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 749 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 749 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 ]