Predicted GC-MS Spectrum - GC-MS (TMS_3_10) - 70eV, Positive (MMDBc0018851)
Spectrum Details
| MiMe ID: | MMDBc0018851 |
|---|---|
| Compound Name: | Fumigatoside D |
| Derivative IUPAC Name: | (2S,9S,9aS)-9-{[(1S,4S)-3-hydroxy-1-methyl-6-oxo-1H,4H,6H-pyrazino[2,1-b]quinazolin-4-yl]methyl}-1-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[(trimethylsilyl)oxy]oxan-2-yl]-2-methyl-9-[(trimethylsilyl)oxy]-1H,2H,3H,9H,9aH-imidazo[1,2-a]indol-3-one |
| Derivative SMILES: | C[C@@H]1N=C(O)[C@H](C[C@]2(O[Si](C)(C)C)C3=CC=CC=C3N3C(=O)[C@H](C)N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H]32)N2C1=NC1=CC=CC=C1C2=O |
| Derivative InChIKey: | InChIKey=RIRQOLDFWSCMKL-BOHRMFRRSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_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: | C30H33N5O9 |
| Molecular Weight (Monoisotopic Mass): | 607.2278 Da |
| Derivative Type: | TMS_3_10 |
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 | 776 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References