Quantum Chemical Prediction of Electron Ionization Mass Spectra of Trimethylsilylated Metabolites.

ABSTRACT: Chemical derivatization, especially silylation, is widely used in gas chromatography coupled to mass spectrometry (GC-MS). By introducing the trimethylsilyl (TMS) group to substitute active hydrogens in the molecule, thermostable volatile compounds are created that can be easily analyzed. While large GC-MS libraries are available, the number of spectra for TMS-derivatized compounds is comparatively small. In addition, many metabolites cannot be purchased to produce authentic library spectra. Therefore, computationally generated in silico mass spectral databases need to take TMS derivatizations into account for metabolomics. The quantum chemistry method QCEIMS is an automatic method to generate electron ionization (EI) mass spectra directly from compound structures. To evaluate the performa

SUBMITTER: Wang S 

PROVIDER: S-EPMC11492809 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature