Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive (MMDBc0055720)
Spectrum Details
| MiMe ID: | MMDBc0055720 |
|---|---|
| Compound Name: | alpha,alpha'-trehalose 6-mycolic acid |
| Derivative IUPAC Name: | [(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (11E)-3-hydroxy-2-tetradecyloctadec-11-enoate |
| Derivative SMILES: | CCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
| Derivative InChIKey: | InChIKey=ZEVKSBYIRPCWLJ-NPPXUFJBSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_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: | C44H82O13 |
| Molecular Weight (Monoisotopic Mass): | 818.5755 Da |
| Derivative Type: | TMS_1_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 | 781 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References