Predicted GC-MS Spectrum - GC-MS (TMS_1_10) - 70eV, Positive (MMDBc0049857)
Spectrum Details
| MiMe ID: | MMDBc0049857 |
|---|---|
| Compound Name: | 5,10-Methylenetetrahydromethanopterin |
| Derivative IUPAC Name: | (2S)-2-[({[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-{4-[(6S,6aS,7R)-1-hydroxy-3-imino-6,7-dimethyl-5-(trimethylsilyl)-3H,4H,5H,6H,6aH,7H,8H,9H-imidazo[1,5-f]pteridin-8-yl]phenyl}-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]pentanedioic acid |
| Derivative SMILES: | C[C@H]1[C@@H]2[C@@H](C)N(C3=CC=C(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]4O[C@H](COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@H]4O)C=C3)CN2C2=C([NH]C(=N)N=C2O)N1[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=MVBIRFYXKAJJNE-FOYQUBCCSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_10) - 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: | C31H45N6O16P |
| Molecular Weight (Monoisotopic Mass): | 788.263 Da |
| Derivative Type: | TMS_1_10 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@H]1[C@@H]2[C@@H](C)N(C3=CC=C(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]4O[C@H](COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@H]4O)C=C3)CN2C2=C([NH]C(=N)N=C2O)N1[Si](C)(C)C)
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