Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive (MMDBc0009571)
Spectrum Details
| MiMe ID: | MMDBc0009571 |
|---|---|
| Compound Name: | Fumigatoside B |
| Derivative IUPAC Name: | (2S,9S,9aS)-9-{[(1R,4S)-1,3-dihydroxy-1-methyl-6-oxo-1H,4H,6H-pyrazino[2,1-b]quinazolin-4-yl]methyl}-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(trimethylsilyl)oxy]oxan-2-yl]-9-hydroxy-2-methyl-1H,2H,3H,9H,9aH-imidazo[1,2-a]indol-3-one |
| Derivative SMILES: | C[C@H]1C(=O)N2C3=CC=CC=C3[C@@](O)(C[C@H]3C(O)=N[C@](C)(O)C4=NC5=CC=CC=C5C(=O)N43)[C@H]2N1[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O |
| Derivative InChIKey: | InChIKey=QJEBQDGWJCQIRK-OCQIYUORSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 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: | C30H33N5O10 |
| Molecular Weight (Monoisotopic Mass): | 623.2227 Da |
| Derivative Type: | TMS_1_5 |
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 | 777 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References