Multiple reaction monitoring (MRM) profiling is an exploratory mass spectrometry (MS) method applicable to the initial screening of complex samples for small molecules based on their chemical functionalities. We report on the applicability and quality of this method to screen for metabolites, lipids and exogenous compounds in a candidate reference material, the Metabolomics System Suitability Research Grade Material (RGM 10122) which is being developed by the National Institute of Standards and Technology (NIST). In an initial discovery experiment, we recorded data using eighty neutral loss (NL) and precursor ion (Prec) MS/MS scans, selected from literature data as likely of value in recognizing the presence of potential lipids and metabolites. Then the NIST sample was re-examined combining precursor-to-product ion transitions from the discovery experiment with a list of 1357 known literature-based metabolite MRMs. This MRM profiling experiment gave a small set (191) of high-quality lipid specific MRMs for the sample. Similar experiments gave 104 and 17 metabolite and exosome MRM's. These MRM experiments, with a few exceptions, showed relative standard deviations (RSD) under 25% for individual tentatively assigned compounds. At a data acquisition rate of 50 compounds/min, using two MRMs for each compound, this approach allows quick surveys for easily detectable compounds in complex samples.

多反应监测 (MRM) 分析是一种探索性质谱 (MS) 方法，适用于根据小分子的化学功能对复杂样品进行初步筛选。我们报告了该方法在筛选候选参考材料中的代谢物、脂质和外源性化合物方面的适用性和质量，该参考材料是由美国国家标准与技术研究院 (NIST) 开发的代谢组学系统适用性研究级材料 (RGM 10122) ）。在最初的发现实验中，我们使用 80 次中性丢失 (NL) 和母离子 (Prec) MS/MS 扫描记录数据，这些数据选自可能对识别潜在脂质和代谢物存在有价值的文献数据。然后重新检查 NIST 样品，将发现实验中的母离子到产物离子转换与 1357 种已知的基于文献的代谢物 MRM 列表相结合。该 MRM 分析实验为样品提供了一小组 (191) 高质量脂质特异性 MRM。类似的实验给出了 104 和 17 种代谢物和外泌体 MRM。除了少数例外，这些 MRM 实验显示，单个暂定化合物的相对标准偏差 (RSD) 低于 25%。以 50 种化合物/分钟的数据采集速率，每种化合物使用两个 MRM，这种方法可以快速调查复杂样品中易于检测的化合物。类似的实验给出了 104 和 17 种代谢物和外泌体 MRM。除了少数例外，这些 MRM 实验显示，单个暂定化合物的相对标准偏差 (RSD) 低于 25%。在 50 种化合物/分钟的数据采集速率下，每种化合物使用两个 MRM，这种方法可以快速调查复杂样品中易于检测的化合物。类似的实验给出了 104 和 17 种代谢物和外泌体 MRM。除了少数例外，这些 MRM 实验显示，单个暂定化合物的相对标准偏差 (RSD) 低于 25%。以 50 种化合物/分钟的数据采集速率，每种化合物使用两个 MRM，这种方法可以快速调查复杂样品中易于检测的化合物。