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Mass spectral fragmentation of trimethylsilylated small molecules

机译：三甲基甲硅烷基化小分子的质谱分段

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摘要

Mass spectrometry-based untargeted metabolomics detects many peaks that cannot be identified. While advances have been made for automatic structure annotations in LC-electrospray-MS/MS, no open source solutions are available for hard electron ionization used in GC-MS. In metabolomics, most compounds bear moieties with acidic protons, for example, amino, hydroxyl, or carboxyl groups. Such functional groups increase the boiling points of metabolites too much for use in GC-MS. Hence, in GC-MS-focused metabolomics, derivatization of these groups is essential and has been employed since the 1960s. Specifically, trimethylsilylation is known as mild and universal method for GC-MS analysis. Here, we comprehensively compile accurate mass fragmentation rules and pathways of trimethylsilylated small molecules from 80 research articles over the past 5 decades, including diagnostic fragment ions, neutral losses, and typical ion ratios, for alcohols, carboxylic acids, amines, amino acids, sugars, steroids, thiols, and phosphates. These fragmentation rules were subsequently validated by specificity and sensitivity assessments using the NIST 14 nominal mass library and a new in-house GC-QTOF MS library containing 589 accurate mass spectra. From 556 tested fragmentation patterns, 228 rules yielded true positive hits within 4mDa mass accuracy. These rules can be applied to assign substructures for mass spectra computation and unknown identification. (c) 2016 Wiley Periodicals, Inc. Mass Spec Rev 37:245-257, 2018
机译：基于质谱的未标准的代谢组学检测到无法识别的许多峰。虽然LC-Electrospray-MS / MS中的自动结构注释进行了前进，但是在GC-MS中没有用于硬电子电离的开源解决方案。在代谢组科中，大多数化合物与酸性质子的部分，例如氨基，羟基或羧基。这种官能团增加了代谢物的沸点太多，用于GC-MS。因此，在GC-MS-MS--MS-代谢组中，这些组的衍生化是必不可少的，自20世纪60年代以来已经采用。具体地，三甲基甲硅烷化被称为用于GC-MS分析的温和和通用方法。在这里，我们全面地编制了在过去的80年的80个研究用品中的三甲基甲硅烷化小分子的精确质量碎片规则和途径，包括糖粉，羧酸，胺，氨基酸，糖，糖的诊断片段离子，中性损失和典型的离子比例。 ，类固醇，硫醇和磷酸盐。随后使用NIST 14名称群众库和包含589个精确质谱的新内部GC-QTOF MS库，通过特异性和敏感性评估验证了这些碎片规则。从556个测试的碎片模式，228条规则在4MDA质量准确度内产生真正的积极点击。这些规则可以应用于分配质量谱计算和未知识别的子结构。 （c）2016 Wiley期刊，Inc。大众规格Rev 37：245-257,2018

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