Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive (MMDBc0004421)
Spectrum Details
| MiMe ID: | MMDBc0004421 |
|---|---|
| Compound Name: | Butyrolactone I 4''-sulfate |
| Derivative IUPAC Name: | methyl (2R)-4-hydroxy-2-{[3-(3-methylbut-2-en-1-yl)-4-({[(trimethylsilyl)oxy]sulfonyl}oxy)phenyl]methyl}-5-oxo-3-{4-[(trimethylsilyl)oxy]phenyl}-2,5-dihydrofuran-2-carboxylate |
| Derivative SMILES: | COC(=O)[C@]1(CC2=CC=C(OS(=O)(=O)O[Si](C)(C)C)C(CC=C(C)C)=C2)OC(=O)C(O)=C1C1=CC=C(O[Si](C)(C)C)C=C1 |
| Derivative InChIKey: | InChIKey=PTGNBSNERODVDA-SSEXGKCCSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_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: | C24H24O10S |
| Molecular Weight (Monoisotopic Mass): | 504.109 Da |
| Derivative Type: | TMS_2_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 | 771 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References