Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (MMDBc0013955)
Spectrum Details
| MiMe ID: | MMDBc0013955 |
|---|---|
| Compound Name: | (2S,4aR,4bR,6aS,12bS,12cS,14aS)-4a-demethylpaspaline-4a-carboxylic acid |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC(C)(O)[C@@H]1CC[C@]2(C(=O)O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2CC4=C(N([Si](C)(C)C)C5=CC=CC=C45)[C@@]23C)O1 |
| Derivative InChIKey: | Not Available |
| 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: | C28H37NO4 |
| Molecular Weight (Monoisotopic Mass): | 451.2723 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 | 770 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References