A complex matrix characterization approach, applied to cigarette smoke, that integrates multiple analytical methods and compound identification strategies for non-targeted liquid chromatography with high-resolution mass spectrometry was written by Arndt, Daniel;Wachsmuth, Christian;Buchholz, Christoph;Bentley, Mark. And the article was included in Rapid Communications in Mass Spectrometry in 2020.Name: 1-Octyl-1H-imidazole This article mentions the following:
Rationale : For the characterization of the chem. composition of complex matrixes such as tobacco smoke, containing more than 6000 constituents, several anal. approaches have to be combined to increase compound coverage across the chem. space. Furthermore, the identification of unknown mols. requiring the implementation of addnl. confirmatory tools in the absence of reference standards, such as tandem mass spectrometry spectra comparisons and in silico prediction of mass spectra, is a major bottleneck. Methods : We applied a combination of four chromatog./ionization techniques (reversed-phase (RP) – heated electrospray ionization (HESI) in both pos. (+) and neg. (-) modes, RP – atm. pressure chem. ionization (APCI) in pos. mode, and hydrophilic interaction liquid chromatog. (HILIC) – HESI pos.) using a Thermo Q Exactive® liquid chromatog./high-resolution accurate mass spectrometry (LC/HRAM-MS) platform for the anal. of 3R4F-derived smoke. Compound identification was performed by using mass spectral libraries and in silico predicted fragments from multiple integrated databases. Results : A total of 331 compounds with semi-quant. estimates ≥100 ng per cigarette were identified, which were distributed within the known chem. space of tobacco smoke. The integration of multiple LC/HRAM-MS-based chromatog./ionization approaches combined with complementary compound identification strategies was key for maximizing the number of amenable compounds and for strengthening the level of identification confidence. A total of 50 novel compounds were identified as being present in tobacco smoke. In the absence of reference MS2 spectra, in silico MS2 spectra prediction gave a good indication for compound class and was used as an addnl. confirmatory tool for our integrated non-targeted screening (NTS) approach. Conclusions : This study presents a powerful chem. characterization approach that has been successfully applied for the identification of novel compounds in cigarette smoke. We believe that this innovative approach has general applicability and a huge potential benefit for the anal. of any complex matrixes. In the experiment, the researchers used many compounds, for example, 1-Octyl-1H-imidazole (cas: 21252-69-7Name: 1-Octyl-1H-imidazole).
1-Octyl-1H-imidazole (cas: 21252-69-7) belongs to imidazole derivatives. Imidazole is the basic core of some natural products such as histidine, purine, histamine and DNA based structures, etc. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. Many drugs contain an imidazole ring, such as certain antifungal drugs, the nitroimidazole series of antibiotics, and the sedative midazolam.Name: 1-Octyl-1H-imidazole
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem