Predicted GC-MS Spectrum - Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate GC-MS (4 TMS) - 70eV, Positive (HMDB0031955)
Spectrum Details
| HMDB ID: | HMDB0031955 |
|---|---|
| Compound Name: | Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | COC(=O)CC1C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1C(=O)OC |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - Dimethyl (1R*,2S*,3S*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate GC-MS (4 TMS) - 70eV, Positive |
| Splash Key: | splash10-03di-0000009000-9037a8e6623834d9b537 |
| 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: | C32H52O8Si4 |
| Molecular Weight (Monoisotopic Mass): | 676.274 Da |
| Derivative Type: | 4 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: COC(=O)CC1C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2C(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1C(=O)OC)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 745 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 745 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
- Allen F, Pon A, Greiner R, Wishart D: Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. Anal Chem. 2016 Aug 2;88(15):7689-97. doi: 10.1021/acs.analchem.6b01622. Epub 2016 Jul 21. [PubMed: 27381172 ]