Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive (T3D2698)
Spectrum Details
| T3DB ID: | T3D2698 |
|---|---|
| Compound Name: | Folic acid |
| Derivative IUPAC Name: | (2S)-2-(1-{4-[({4-oxo-2-[(trimethylsilyl)amino]-1,4-dihydropteridin-6-yl}methyl)amino]phenyl}-N-(trimethylsilyl)formamido)pentanedioic acid |
| Derivative SMILES: | C[Si](C)(C)NC1=NC(=O)C2=NC(CNC3=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)=CN=C2[NH]1 |
| Derivative InChIKey: | InChIKey=KBYKOZVAADHRKC-SFHVURJKSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive |
| Splash Key: | Not Available |
| 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: | C19H19N7O6 |
| Molecular Weight (Monoisotopic Mass): | 441.1397 Da |
| Derivative Type: | TMS_2_12 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)NC1=NC(=O)C2=NC(CNC3=CC=C(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C3)=CN=C2[NH]1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 750 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available