Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (CDB005002)
Spectrum Details
| CDB ID: | CDB005002 |
|---|---|
| Compound Name: | 5-Methyltetrahydropteroyltri-L-glutamic acid |
| Derivative IUPAC Name: | (2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-5-oxo-5-[(trimethylsilyl)oxy]pentanamido]pentanedioic acid |
| Derivative SMILES: | CN1C2=C(NC[C@@H]1CNC1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=O |
| Derivative InChIKey: | InChIKey=NAHMIPHXMCGKBV-CMOCDZPBSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 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: | C30H39N9O12 |
| Molecular Weight (Monoisotopic Mass): | 717.2718 Da |
| Derivative Type: | TMS_1_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CN1C2=C(NC[C@@H]1CNC1=CC=C(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O[Si](C)(C)C)C(=O)O)C=C1)[NH]C(N)=NC2=O)
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