2H-SIAM for 6PPD transformation product in soil

This is the dataset for the manuscript named with "H/D Exchange Coupled with 2H-labeled Stable Isotope Assisted Metabolomics Discover Transformation Products of 6PPD in Soils". Quantitative data of HRMS were provided here. The abstract for the manuscript is as following: 6PPD ((N-(1,3-dimethylbutyl)-N′-phenyl-p-phenylenediamine) and its transformation products (TPs), 6PPD-quinone (6PPDQ), have raised worldwide concern due to that 6PPDQ induced high mortality in coho salmon. In this study, TPs of 6PPD in soils were firstly explored by the coupling use of Hydrogen/Deuterium (H/D) exchange, High-Resolution Mass Spectrometry (HRMS), and 2H-labeled Stable Isotope Assisted Metabolomics (2H-SIAM). 6PPD-d9 was synthesized by H/D exchange, and 9 TPs of 6PPD were annotated with identification confidences level 2a or 2b by 2H-SIAM pipeline. Among them, 6PPDQ and PPPD (N-phenyl-p-phenylenediamine), were further identified by commercially available standards with confidences level 1. The toxicity of 6PPD, 6PPDQ and PPPD were further evaluated by the acute toxicity tests in adult zebrafish (Danio rerio), zebrafish embryo, and Vibrio fischeri. 6PPDQ did not exhibit acute toxicity to the tested species even at very high nominal concentration, and toxicity of 6PPD and PPPD were more ubiquitous, indicating their differences in toxic mechanism. Furthermore, possible new formation and toxic mechanism for 6PPDQ were proposed with preliminary data, and further investigation is necessary. In summary, this study highlighted the new strategy and its performance in discovering TPs of contaminants of emerging concern (CECs), and ecotoxicology study contributed to understanding the fate of 6PPD and its TPs in the environment.

本数据集对应题为《H/D交换耦合2H标记稳定同位素辅助代谢组学识别土壤中6PPD转化产物》（H/D Exchange Coupled with 2H-labeled Stable Isotope Assisted Metabolomics Discover Transformation Products of 6PPD in Soils）的研究论文，文中提供了高分辨质谱（High-Resolution Mass Spectrometry, HRMS）定量数据。该论文的摘要如下：6PPD（N-(1,3-二甲基丁基)-N′-苯基对苯二胺，N-(1,3-dimethylbutyl)-N′-phenyl-p-phenylenediamine）及其转化产物（TPs）6PPD-醌（6PPDQ）已引发全球广泛关注，因6PPDQ可导致银大麻哈鱼高死亡率。本研究首次采用氢氘（Hydrogen/Deuterium, H/D）交换、高分辨质谱与2H标记稳定同位素辅助代谢组学（2H-labeled Stable Isotope Assisted Metabolomics, 2H-SIAM）联用技术，对土壤中6PPD的转化产物展开探究。本研究通过H/D交换反应合成了6PPD-d9，并借助2H-SIAM分析流程，以2a或2b级鉴定置信度完成了9种6PPD转化产物的注释。其中，6PPDQ与PPPD（N-苯基对苯二胺，N-phenyl-p-phenylenediamine）可通过市售标准品进一步验证，鉴定置信度达1级。本研究还通过成年斑马鱼（Danio rerio）、斑马鱼胚胎与费氏弧菌（Vibrio fischeri）的急性毒性试验，对6PPD、6PPDQ及PPPD的毒性进行了评估。结果显示，即便在极高标称浓度下，6PPDQ对受试物种仍未表现出急性毒性；而6PPD与PPPD的毒性更为普遍，表明三者的毒性作用机制存在差异。此外，本研究结合初步实验数据提出了6PPDQ可能的新生成路径与毒性作用机制，仍需开展进一步深入研究。综上，本研究验证了该新兴污染物（Contaminants of Emerging Concern, CECs）转化产物识别新策略的有效性，其生态毒理学研究有助于理解6PPD及其转化产物在环境中的归趋。