Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (MMDBc0027261)
Spectrum Details
| MiMe ID: | MMDBc0027261 |
|---|---|
| Compound Name: | Mooreaside A |
| Derivative IUPAC Name: | N-[(2S,3R,5E)-1-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-3-hydroxyheptadec-5-en-2-yl]pentacosanimidic acid |
| Derivative SMILES: | CCCCCCCCCCC/C=C/C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCC |
| Derivative InChIKey: | InChIKey=XOLIXYRJNGYTDZ-ILMYFIQBSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 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: | C48H93NO8 |
| Molecular Weight (Monoisotopic Mass): | 811.6901 Da |
| Derivative Type: | TMS_1_3 |
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 | 781 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References