75种农药的离子流淌度质谱多维数据库的建立

目的 探讨了碰撞面积值可以用于目标化合物定性和确证。方法 本研究中的农药包括杀虫剂、除草剂和杀菌剂，对75种农药采用离子淌度多维鉴定分析，数据采集信息种包括精确质量数、二级碎片和碰撞截面积值数据，运用拟合优度作为统计方法，探究碰撞截面积值和质荷比之间的相关性。结果 用75种农药的碰撞截面积值和质荷比进行了统计分析，获得了在不同加合物情况下，碰撞截面值与质荷比之间的非线性关系。在不同的加合物情况下，获得了不同的拟合度结果,首先进行了全部加合物计算，拟合度值R2达到 为0.8440；加合物+H离子时，拟合度值R2 为0.7786；加合物+Na离子时，拟合度值R2 为0.9141；在加合物+H和+Na离子时，拟合度值R2 为0.8267。在27份液态奶和20份牛肉样本中，经过筛查，未发现本研究中的75种农药残留。结论 本方法适用于这75种农药在未知物种的筛查和确证，为农药相关未知物筛查中提供数据基础。 关键词：碰撞截面积值；农药；数据库；牛肉和液态奶

Establishment of multidimensional database of ion mobility mass spectrometry for 75 kinds of pesticides

Objective To establish a multidimensional database of ion mobility mass spectrometry for 75 kinds of pesticides. Methods Pesticides in this study included pesticides, herbicides and fungicides, ion mobility multidimensional identification analysis was used for 75 kinds of pesticides, the types of data collection information included accurate mass numbers, secondary fragments and collision cross-section value data, goodness of fit (R2) was used as a statistical method to explore the correlation between collision cross-section value and mass charge ratio. Results The collision cross-section value and mass charge ratio of 75 kinds of pesticides were statistically analyzed, and the nonlinear relationship between collision cross-section value and mass charge ratio was obtained under different adducts. Different fitting results were obtained under different adducts. Firstly, all adducts were calculated, and the fitting value R2 was 0.8440; when adduct + H ion, the fitting value R2 was 0.7786; when adduct + Na ion, the fitting value R2 was 0.9141; and when adducts + H and + Na ions, the fitting value R2 was 0.8267. In 27 liquid milk and 20 beef samples, 75 kinds of pesticide residues in this study were not found after screening. Conclusion This method is applicable to the screening and confirmation of these 75 kind of pesticides in unknown substances, and provides a data basis for the screening of pesticides in unknown substances.