Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive (MMDBc0000032)
Spectrum Details
| MiMe ID: | MMDBc0000032 |
|---|---|
| Compound Name: | Folic acid |
| Derivative IUPAC Name: | (2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-5-[(tert-butyldimethylsilyl)oxy]-5-oxopentanoic acid |
| Derivative SMILES: | CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)C1=CC=C(NCC2=CN=C3[NH]C(N)=NC(=O)C3=N2)C=C1)C(=O)O |
| Derivative InChIKey: | InChIKey=DXVPEBSAIOXKGC-KRWDZBQOSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 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: | TBDMS_1_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)C1=CC=C(NCC2=CN=C3[NH]C(N)=NC(=O)C3=N2)C=C1)C(=O)O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available