Lund University, Department of Chemistry, Centre for Analysis and Synthesis, P.O. Box 124, 22100, Lund, Sweden.
Lund University, Department of Chemical Engineering, P.O. Box 124, 21100, Lund, Sweden.
ChemSusChem. 2020 Sep 7;13(17):4605-4612. doi: 10.1002/cssc.202000951. Epub 2020 Jul 2.
Lignin is the second most abundant biopolymer in nature and a promising renewable resource for aromatic chemicals. For the understanding of different lignin isolation and conversion processes, the identification of phenolic compounds is of importance. However, given the vast number of possible chemical transformations, the prediction of produced phenolic structures is challenging and a nontargeted analysis method is therefore needed. In this study, a nontargeted analysis method has been developed for the identification of phenolic compounds by using an ultrahigh-performance supercritical fluid chromatography-high-resolution multiple stage tandem mass spectrometry method, combined with a Kendrick mass defect-based classification model. The method is applied to a Lignoboost Kraft lignin (LKL), a sodium lignosulfonate lignin (SLS), and a depolymerized Kraft lignin (DKL) sample. In total, 260 tentative phenolic compounds are identified in the LKL sample, 50 in the SLS sample, and 77 in the DKL sample.
木质素是自然界中第二丰富的生物聚合物，也是一种有前途的芳香族化学品可再生资源。为了理解不同的木质素分离和转化过程，酚类化合物的鉴定很重要。然而，考虑到可能的化学转化数量众多，预测产生的酚类结构具有挑战性，因此需要一种非靶向分析方法。在这项研究中，开发了一种非靶向分析方法，通过使用超高效超临界流体色谱-高分辨率多级串联质谱法，并结合基于 Kendrick 质量缺陷的分类模型，来鉴定酚类化合物。该方法应用于 Lignoboost Kraft 木质素 (LKL)、木质素磺酸钠木质素 (SLS) 和解聚 Kraft 木质素 (DKL) 样品。总共在 LKL 样品中鉴定出 260 种酚类化合物，在 SLS 样品中鉴定出 50 种，在 DKL 样品中鉴定出 77 种。
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