Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive (MMDBc0017270)
Spectrum Details
| MiMe ID: | MMDBc0017270 |
|---|---|
| Compound Name: | Isochromophilone XIII |
| Derivative IUPAC Name: | (7S)-5-chloro-7-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-7-[(trimethylsilyl)oxy]-2-{2-[(trimethylsilyl)oxy]ethyl}-2,6,7,8-tetrahydroisoquinoline-6,8-dione |
| Derivative SMILES: | CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O[Si](C)(C)C)C(=O)C2=CN1CCO[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=LTESUZYUGCZLJE-PEVZAWCOSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 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: | C18H22ClNO4 |
| Molecular Weight (Monoisotopic Mass): | 351.1237 Da |
| Derivative Type: | TMS_2_1 |
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 | 776 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References