Data Supporting the Total Synthesis and Identification of Phenolic Phytoprostanes

This dataset contains the raw analytical data generated in support of the study “Total Synthesis of Phenolic Phytoprostanes, Metabolites of Lipophenols”. The raw files are organized into two main folders: Standards: LC-HRMS/MS injections of the synthesized PhytoPs-HT used for retention time and MS/MS spectral matching. In vitro oxidations: LC-HRMS/MS data from various HT-ALA oxidation experiments. File Naming and Experimental Conditions The naming convention of the oxidation files encodes the experimental conditions: Blank_XX: Mobile phase blank injections. HT-ALA: Refers to hydroxytyrosol-ALA (HT-ALA) lipophenol. oxHT-ALA: Refers to oxidized HT-ALA samples. oxHT_plus_oxALA: Oxidized samples where HT and ALA were added separately (not esterified). HT_plus_ALA: Non-oxidized HT and ALA were added separately (not esterified). v70: Indicates oxidation with V70 radical initiator. v70_H2O: V70 used with added water to simulate aqueous radical conditions. 1month: Natural oxidation under ambient light and room temperature over one month. purified: The sample was subjected to preparative silica gel chromatography to remove unoxidized starting material prior to LC-HRMS/MS analysis. NOpurified: No purification step; samples were directly evaporated and reconstituted in mobile phase after oxidation.本数据集包含为支持研究《脂酚代谢产物——酚类植物前列腺素的全合成》所产生的原始分析数据。 原始文件分为两个核心文件夹： - 标准品文件夹（Standards）：用于保留时间匹配与MS/MS谱图比对的合成PhytoPs-HT的液相色谱-高分辨串联质谱（LC-HRMS/MS）进样数据。 - 体外氧化实验文件夹（In vitro oxidations）：来自多组HT-ALA氧化实验的LC-HRMS/MS数据。 文件命名规则与实验条件 氧化类文件的命名规则编码了具体实验条件： - Blank_XX：流动相空白进样。 - HT-ALA：指代羟基酪醇-ALA（HT-ALA）脂酚类化合物。 - oxHT-ALA：指代经氧化处理的HT-ALA样品。 - oxHT_plus_oxALA：指HT与ALA分别添加（未发生酯化反应）的氧化样品。 - HT_plus_ALA：指分别添加未氧化的HT与ALA（未发生酯化反应）的样品。 - v70：指使用V70自由基引发剂开展的氧化反应。 - v70_H2O：指使用V70自由基引发剂并添加水以模拟水相自由基环境的氧化反应。 - 1month：指在室温与自然光环境下进行为期一个月的自然氧化。 - purified：指在LC-HRMS/MS分析前，通过制备型硅胶色谱法去除未氧化起始原料的样品。 - NOpurified：指未经过纯化步骤的样品：氧化完成后直接经蒸发、复溶于流动相后进样。