Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive ()
Spectrum Details
| T3DB ID: | Not Available |
|---|---|
| Compound Name: | Not Available |
| Derivative IUPAC Name: | ethyl 2-[({5-chloro-3-methyl-1-oxo-8-[(trimethylsilyl)oxy]-3,4-dihydro-1H-2-benzopyran-7-yl}[(trimethylsilyl)oxy]methylidene)amino]-3-phenylpropanoate |
| Derivative SMILES: | CCOC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C1=CC(Cl)=C2CC(C)OC(=O)C2=C1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=VZRDFZDZQMZTTI-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive |
| Splash Key: | splash10-03fu-9002260000-31b2f835982ccd442d9f |
| 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: | C28H38ClNO6Si2 |
| Molecular Weight (Monoisotopic Mass): | 575.193 Da |
| Derivative Type: | 2 TMS |
Notes
Predicted by CFMID-EI,
Ionization energy 70 eV fully TMS-derivatized (structure: CCOC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C1=CC(Cl)=C2CC(C)OC(=O)C2=C1O[Si](C)(C)C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 755 Bytes |
| Generated list of m/z values for the spectrum (TXT) | Download file | 755 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 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 ]