Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive (MMDBc0017603)
Spectrum Details
| MiMe ID: | MMDBc0017603 |
|---|---|
| Compound Name: | Trans-Ruakuric acid |
| Derivative IUPAC Name: | trimethylsilyl (2R,4S)-6-acetyl-4-methoxy-5-[(trimethylsilyl)oxy]-3,4-dihydro-2H-1-benzopyran-2-carboxylate |
| Derivative SMILES: | CO[C@H]1C[C@H](C(=O)O[Si](C)(C)C)OC2=CC=C(C(C)=O)C(O[Si](C)(C)C)=C21 |
| Derivative InChIKey: | InChIKey=XNZBUMBQKDCMJR-JKSUJKDBSA-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: | C13H14O6 |
| Molecular Weight (Monoisotopic Mass): | 266.079 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 | 772 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References