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Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (T3D2698)
Spectrum Details
T3DB ID: | T3D2698 |
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Compound Name: | Folic acid |
Derivative IUPAC Name: | (2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-5-oxo-5-[(trimethylsilyl)oxy]pentanoic acid |
Derivative SMILES: | 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=SEOHFHSZTHEIPT-HNNXBMFYSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_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 |
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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_1_1 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: 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 |
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List of m/z values for the spectrum (TXT) | Download file | 754 Bytes |
mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available