Comparison of liquid chromatography-high-resolution tandem mass spectrometry (MS2) and multi-stage mass spectrometry (MS3) for screening toxic natural products
Background: Liquid chromatography-high-resolution mass spectrometry (LC-HR-MS) has emerged as a powerful analytical technology for compound screening in clinical toxicology. To evaluate the potential of LC-HR-MS3 in detecting toxic natural products, a spectral library of 85 natural products (79 alka...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-11-01
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| Series: | Journal of Mass Spectrometry and Advances in the Clinical Lab |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667145X23000329 |
| _version_ | 1797394744117035008 |
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| author | Ruben Yiqi Luo Kate Comstock Caroline Ding Alan H.B. Wu Kara L. Lynch |
| author_facet | Ruben Yiqi Luo Kate Comstock Caroline Ding Alan H.B. Wu Kara L. Lynch |
| author_sort | Ruben Yiqi Luo |
| collection | DOAJ |
| description | Background: Liquid chromatography-high-resolution mass spectrometry (LC-HR-MS) has emerged as a powerful analytical technology for compound screening in clinical toxicology. To evaluate the potential of LC-HR-MS3 in detecting toxic natural products, a spectral library of 85 natural products (79 alkaloids) that contains both MS2 and MS3 mass spectra was constructed and used to identify the natural products. Samples were analyzed using an LC-HR-MS3 method and the generated data were matched to the spectral library to identify the natural products. Methods: To test the performance of the LC-HR-MS3 method in different sample matrices, the 85 natural product standards were divided into three groups to separate structural isomers and avoid ion suppression effects caused by co-elution of multiple analytes. The grouped analytes were spiked into drug-free serum and drug-free urine to produce contrived clinical samples. Results: The compound identification results of the 85 natural products in urine and serum samples were obtained. The match scores using both MS2 and MS3 mass spectra and those using only MS2 mass spectra were compared at 10 different analyte concentrations. The two types of data analysis provided identical identification results for the majority of the analytes (96% in serum, 92% in urine), whereas, for the remaining analytes, the MS2-MS3 tree data analysis had better performance in identifying them at lower concentrations. Conclusion: This study shows that in comparison to LC-HR-MS (MS2), LC-HR-MS3 can increase the performance in identification of a small group of the toxic natural products tested in serum and urine specimens. |
| first_indexed | 2024-03-09T00:23:59Z |
| format | Article |
| id | doaj.art-1bcae8f5baf9483abcf762aff0b79722 |
| institution | Directory Open Access Journal |
| issn | 2667-145X |
| language | English |
| last_indexed | 2024-03-09T00:23:59Z |
| publishDate | 2023-11-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Mass Spectrometry and Advances in the Clinical Lab |
| spelling | doaj.art-1bcae8f5baf9483abcf762aff0b797222023-12-12T04:36:49ZengElsevierJournal of Mass Spectrometry and Advances in the Clinical Lab2667-145X2023-11-01303844Comparison of liquid chromatography-high-resolution tandem mass spectrometry (MS2) and multi-stage mass spectrometry (MS3) for screening toxic natural productsRuben Yiqi Luo0Kate Comstock1Caroline Ding2Alan H.B. Wu3Kara L. Lynch4Department of Pathology, Stanford University, Stanford, CA, USA; Corresponding author at: 3375 Hillview Ave, Palo Alto, CA 94304, United States.Thermo Fisher Scientific, San Jose, CA, USAThermo Fisher Scientific, San Jose, CA, USADepartment of Laboratory Medicine, University of California San Francisco, San Francisco, CA, USADepartment of Laboratory Medicine, University of California San Francisco, San Francisco, CA, USABackground: Liquid chromatography-high-resolution mass spectrometry (LC-HR-MS) has emerged as a powerful analytical technology for compound screening in clinical toxicology. To evaluate the potential of LC-HR-MS3 in detecting toxic natural products, a spectral library of 85 natural products (79 alkaloids) that contains both MS2 and MS3 mass spectra was constructed and used to identify the natural products. Samples were analyzed using an LC-HR-MS3 method and the generated data were matched to the spectral library to identify the natural products. Methods: To test the performance of the LC-HR-MS3 method in different sample matrices, the 85 natural product standards were divided into three groups to separate structural isomers and avoid ion suppression effects caused by co-elution of multiple analytes. The grouped analytes were spiked into drug-free serum and drug-free urine to produce contrived clinical samples. Results: The compound identification results of the 85 natural products in urine and serum samples were obtained. The match scores using both MS2 and MS3 mass spectra and those using only MS2 mass spectra were compared at 10 different analyte concentrations. The two types of data analysis provided identical identification results for the majority of the analytes (96% in serum, 92% in urine), whereas, for the remaining analytes, the MS2-MS3 tree data analysis had better performance in identifying them at lower concentrations. Conclusion: This study shows that in comparison to LC-HR-MS (MS2), LC-HR-MS3 can increase the performance in identification of a small group of the toxic natural products tested in serum and urine specimens.http://www.sciencedirect.com/science/article/pii/S2667145X23000329LC-HR-MS3Natural productsSpectral libraryClinical toxicology |
| spellingShingle | Ruben Yiqi Luo Kate Comstock Caroline Ding Alan H.B. Wu Kara L. Lynch Comparison of liquid chromatography-high-resolution tandem mass spectrometry (MS2) and multi-stage mass spectrometry (MS3) for screening toxic natural products Journal of Mass Spectrometry and Advances in the Clinical Lab LC-HR-MS3 Natural products Spectral library Clinical toxicology |
| title | Comparison of liquid chromatography-high-resolution tandem mass spectrometry (MS2) and multi-stage mass spectrometry (MS3) for screening toxic natural products |
| title_full | Comparison of liquid chromatography-high-resolution tandem mass spectrometry (MS2) and multi-stage mass spectrometry (MS3) for screening toxic natural products |
| title_fullStr | Comparison of liquid chromatography-high-resolution tandem mass spectrometry (MS2) and multi-stage mass spectrometry (MS3) for screening toxic natural products |
| title_full_unstemmed | Comparison of liquid chromatography-high-resolution tandem mass spectrometry (MS2) and multi-stage mass spectrometry (MS3) for screening toxic natural products |
| title_short | Comparison of liquid chromatography-high-resolution tandem mass spectrometry (MS2) and multi-stage mass spectrometry (MS3) for screening toxic natural products |
| title_sort | comparison of liquid chromatography high resolution tandem mass spectrometry ms2 and multi stage mass spectrometry ms3 for screening toxic natural products |
| topic | LC-HR-MS3 Natural products Spectral library Clinical toxicology |
| url | http://www.sciencedirect.com/science/article/pii/S2667145X23000329 |
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