Predicted GC-MS Spectrum - GC-MS (TMS_2_19) - 70eV, Positive (MMDBc0012428)
Spectrum Details
| MiMe ID: | MMDBc0012428 |
|---|---|
| Compound Name: | Fumonisin B1 |
| Derivative IUPAC Name: | (2R)-4-{[(5R,6R,7S,9S,11R,16R,18S,19S)-19-amino-6-{[(3R)-3-carboxy-3-{2-oxo-2-[(trimethylsilyl)oxy]ethyl}propanoyl]oxy}-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-4-oxo-2-{2-oxo-2-[(trimethylsilyl)oxy]ethyl}butanoic acid |
| Derivative SMILES: | CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O[Si](C)(C)C)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@H](CC(=O)O[Si](C)(C)C)C(=O)O |
| Derivative InChIKey: | InChIKey=KHLZEARTCVHERM-UCPDXPMXSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_19) - 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: | C34H59NO15 |
| Molecular Weight (Monoisotopic Mass): | 721.3885 Da |
| Derivative Type: | TMS_2_19 |
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 | 4.64 KB |
References