Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive (MMDBc0018498)
Spectrum Details
| MiMe ID: | MMDBc0018498 |
|---|---|
| Compound Name: | Hydroxy-fumonisin C1 |
| Derivative IUPAC Name: | 2-(2-{[(5R,6R,7S,9R,11R,16R,18R)-19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-16,18-dihydroxy-5,9-dimethyl-11,17-bis[(trimethylsilyl)oxy]nonadecan-7-yl]oxy}-2-oxoethyl)butanedioic acid |
| Derivative SMILES: | CCCC[C@@H](C)[C@@H](OC(=O)CC(CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@@H](CCCC[C@@H](O)C(O[Si](C)(C)C)[C@H](O)CN)O[Si](C)(C)C)OC(=O)CC(CC(=O)O)C(=O)O |
| Derivative InChIKey: | InChIKey=YTESBWQTQVYXAW-ZMIBGHIPSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 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: | C33H57NO16 |
| Molecular Weight (Monoisotopic Mass): | 723.3677 Da |
| Derivative Type: | TMS_2_4 |
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 | 763 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References