Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (MMDBc0018424)
Spectrum Details
| MiMe ID: | MMDBc0018424 |
|---|---|
| Compound Name: | Aspernigrin B |
| Derivative IUPAC Name: | 6-benzyl-1-[(1S)-1-(4-methoxy-2-oxo-2H-pyran-6-yl)-2-phenylethyl]-4-oxo-N-(trimethylsilyl)-1,4-dihydropyridine-3-carboximidic acid |
| Derivative SMILES: | COC1=CC(=O)OC([C@H](CC2=CC=CC=C2)N2C=C(C(O)=N[Si](C)(C)C)C(=O)C=C2CC2=CC=CC=C2)=C1 |
| Derivative InChIKey: | InChIKey=NHRBZGAMWGRHJR-SANMLTNESA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 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: | C27H24N2O5 |
| Molecular Weight (Monoisotopic Mass): | 456.1685 Da |
| Derivative Type: | TMS_1_2 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 779 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References