Full
Outline
To establish an untargeted screening method for rapidly identifying pesticide residues and their metabolites in Triticum aestivum L. by ultra performance liquid chromatography coupled to quadrupole-orbitrap high-resolution mass spectrometry (UPLC-Q-Orbitrap HRMS) combined with a molecular networking strategy.
Fortified Triticum aestivum L. samples were analyzed using UPLC-Q-Orbitrap HRMS to acquire high-resolution mass spectrometry data. The raw data were converted by MSConvert, imported into MZmine software for preprocessing, and then uploaded to the global natural products social molecular networking (GNPS) platform for constructing a visual molecular network. The effects of the MS2 spectral denoising threshold and GNPS network construction parameters (minimum matched fragment ions, minimum matched spectra for library search) on seed node identification efficiency were systematically investigated. Target compounds were identified by integrating accurate mass, retention time and characteristic fragment ion cleavage patterns.
Optimal network annotation rate (58.9%) and seed node recognition rate (94.9%) were achieved when the MS2 denoising parameter was set to 1.0E3, and both the minimum matched fragment ions and library search minimum matches in GNPS were set to 2. Under the optimized conditions, structurally similar pesticides were successfully clustered and identified through molecular networking, along with the metabolites of oxamyl, pirimicarb, prochloraz, phosmet and malathion, with their major fragmentation pathways elucidated.
A UPLC-Q-Orbitrap HRMS-molecular networking non-targeted screening strategy is developed, enabling rapid and efficient identification of structurally similar pesticide residues and metabolites in Triticum aestivum L.. This approach provides a reliable analytical framework and technical methodology for screening non-targeted pesticide residues and metabolites in complex matrices.
15
5
| 科 Family | 属数 Number of genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) | 属 Genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) |
|---|---|---|---|---|---|---|
| 鹅膏菌科Amanitaceae | 2 | 11 | 5.26 | 鹅膏菌属 Amanita | 10 | 4.78 |
| 小菇科 Mycenaceae | 2 | 12 | 5.74 | 丝盖伞属 Inocybe | 5 | 2.39 |
| 多孔菌科 Polyporaceae | 8 | 14 | 6.70 | 蜡蘑属 Laccaria | 5 | 2.39 |
| 红菇科 Russulaceae | 3 | 23 | 11.00 | 小皮伞属 Marasmius | 6 | 2.87 |
| 小菇属 Mycena | 11 | 5.26 | ||||
| 光柄菇属 Pluteus | 5 | 2.39 | ||||
| 红菇属 Russula | 17 | 8.13 | ||||
| 栓菌属 Trametes | 5 | 2.39 |
关闭全屏
No. 86 Xueyuan South Road, Haidian District, Beijing
010-62662699(Operation and Technical Support)
qkjq@cast.org.cn
Copyright © 2025 China Association for Science and Technology. All rights reserved. For all open access content, the relevant licensing terms apply.
Sponsored by the Office of the Leading Group for Cybersecurity and Informatization of CAST, and supported by Science and Technology Review Publishing House
