Screening and Determination of Potential Risk Substances Based on Liquid Chromatography–High-Resolution Mass Spectrometry

Abstract

Nontargeted analysis is a useful strategy for the discovery of unknown risk compounds. However, how to rapidly screen and determine risk substances is still a big challenge. In this study based on high-performance liquid chromatography (HPLC)-high resolution mass spectrometry (HRMS), a strategy for the rapid screening and determination of risk substances was established. First, the distribution characteristic of every feature from HRMS in all samples was studied by the mean deviation ratio (MDR) calculation. Features with MDR more than 20 were thought to be the first match of obvious suspected substances. Second, the structure characteristics of specific classes of substances which were summarized from our in-house risk substance (IHRS) database with about 500 different additives and drugs were used to rapidly screen the unknown suspected substances with specific structure classes. To further identify the above suspected risk substances, IHRS retrieval was carried out. For the unknown features not included in IHRS database, the exclusion of endogenous substances and multiple network databases searching were first performed, and the remaining substances had to be identified with comprehensive methods. To test the usefulness of the established screening and identification method, 42 meat samples were analyzed and 6 risk substances were discovered and identified, with the usefulness of the method confirmed.

Accurate Quantification of Sulfonamide Metabolites in Goat Meat: A New Strategy for Minimizing Interaction between Sheep Serum Albumin and Sulfonamide Metabolites

“…In dd-MS 2 mode, the precursor ion in the inclusion list (targeted compound) was then isolated by the quadrupole, providing only single compound-specific production spectra. , A standard database of 34 sulfonamides and their metabolites was established using full MS/dd-MS 2 scan mode including the molecular ionic mass charge ratio (theoretical value), mass charge ratio, and retention time of the secondary fragmentation fragments. In AIF mode, no precursor ion selection was applied, resulting in mixed product ion spectra (where all of the ions entered a collision chamber and were fragmented at once) . This model greatly reduces the false negatives in nontarget screening.…”

Identification of Erythromycin and Clarithromycin Metabolites Formed in Chicken Liver Microsomes Using Liquid Chromatography–High-Resolution Mass Spectrometry

“…The UHPLC-TOF-MS method can detect 100 veterinary medicines simultaneously with good recovery and precision. Fu et al [ 35 ] reported an LC-HRMS method to quickly screen and determine compounds that potentially pose health risks in meat samples and built an in-house risk substance (IHRS) database by summarizing the structural characteristics of specific classes of compounds. The IHRS database, which was established to quickly screen and detect unknown compounds and metabolites in animal-derived foods, contains approximately 500 different additives and drugs and was used to quickly screen unknown and suspicious chemicals in specific structure classes.…”

Non‐targeted screening of pyranosides in Rhodiola crenulata using an all ion fragmentation‐exact neutral loss strategy combined with liquid chromatography‐quadrupole time‐of‐flight mass spectrometry

“…Nevertheless, to achieve HRMS‐based non‐targeted screening, this methodology needs further improvements, including (i) full mass scan acquisition to extend the compound coverage, (ii) non‐targeted tandem mass spectrometry (MS/MS) acquisition to obtain additional molecular characterisation data, and (iii) efficient MS data processing to accurately distinguish and identify the suspected analytes 27–29 . Data‐dependent acquisition (DDA) and data‐independent acquisition (DIA) are two common non‐targeted analysis protocols 30–33 .…”