Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0027578)
Spectrum Details
| MiMe ID: | MMDBc0027578 |
|---|---|
| Compound Name: | (3R)-methyl-7,8-dimethoxy-6-(hydroxymethyl)dihydroisocoumarin |
| Derivative IUPAC Name: | (3R)-7,8-dimethoxy-3-methyl-6-{[(trimethylsilyl)oxy]methyl}-3,4-dihydro-1H-2-benzopyran-1-one |
| Derivative SMILES: | COC1=C(CO[Si](C)(C)C)C=C2C[C@@H](C)OC(=O)C2=C1OC |
| Derivative InChIKey: | InChIKey=JYBSNXXVSSYKKL-SNVBAGLBSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_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: | C13H16O5 |
| Molecular Weight (Monoisotopic Mass): | 252.0998 Da |
| Derivative Type: | TMS_1_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 | 768 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References