Screening and identification

Screening and identification

The high-resolution mass spectrometers are used for screening and identification of unknown substances in the samples. LC separation with accurate mass measurement and MS/MS fragmentation is the method of choice for screening of unknown and predicted compounds in biological, pharmaceutical, and environmental samples. This instrument technique is also used for non-targeted metabolite profiling, i.e., metabolomics and/or lipidomics studies. Identification is based on measurement of the elemental composition, isotopic pattern, use of MS/MS data banks, and comparison with pure standards.

In addition to non-targeted metabolite profiling, this technology may be used in studies involving drug metabolism, detection of endogenic compounds or pollutants in biological samples, analysis of plant chemicals, or analysis of degradants and extractables/leachable in pharmaceutical packing materials, in process control, and in analysis of environmental contaminants.

For example, see:

Lehtonen M, Storvik M, Malinen H, Hyytiä P, Lakso M, Auriola S, Wong G, Callaway JC: Determination of endocannabinoids in nematodes and human brain tissue by liquid chromatography electrospray ionization tandem mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2011 Apr 1;879(11-12):677-94.

Häkkinen MR, Heinosalo T, Saarinen N, Linnanen T, Voutilainen R, Lakka T, Jääskeläinen J, Poutanen M, Auriola S: Analysis by LC-MS/MS of endogenous steroids from human serum, plasma, endometrium and endometriotic tissue. J Pharm Biomed Anal. 2018 Jan 31;152:165-172.

Ramsay E, Ruponen M, Picardat T, Tengvall U, Tuomainen M, Auriola S, Toropainen E, Urtti A, Del Amo EM. Impact of Chemical Structure on Conjunctival Drug Permeability: Adopting Porcine Conjunctiva and Cassette Dosing for Construction of In Silico Model. J Pharm Sci. 2017 Sep;106(9):2463-2471.

Zhang Z, Uchida Y, Hirano S, Ando D, Kubo Y, Auriola S, Akanuma SI, Hosoya KI, Urtti A, Terasaki T, Tachikawa M: Inner Blood-Retinal Barrier Dominantly Expresses Breast Cancer Resistance Protein: Comparative Quantitative Targeted Absolute Proteomics Study of CNS Barriers in Pig. Mol Pharm. 2017 Nov 6;14(11):3729-3738.