Protocol for Structure Determination of Unknowns by EI Mass Spectrometry. I. Diagnostic Ions for Acyclic Compounds with up to One Functional Group

IF 4.4 2区工程技术 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physical and Chemical Reference Data Pub Date : 2022-09-01 DOI:10.1063/5.0091956

A. Mikaia

{"title":"Protocol for Structure Determination of Unknowns by EI Mass Spectrometry. I. Diagnostic Ions for Acyclic Compounds with up to One Functional Group","authors":"A. Mikaia","doi":"10.1063/5.0091956","DOIUrl":null,"url":null,"abstract":"This Review covers wide-ranging electron ionization (EI) dissociation reactions for various acyclic compounds and their derivatives, such as alcohols, aldehydes, ketones, carboxylic acids, amines, halides, thiols, thiones, esters, thioesters, amides, and more. Common derivatives of monofunctional compounds, such as trialkylsilyl, acyl, perfluoroacyl, oxazoline, and nicotinyl derivatives, are also discussed. The behavior of these under mass spectrometry (MS) conditions is determined, structures and stabilities of product ions are considered, and the ions of diagnostic power in their EI spectra are highlighted. Characteristic dissociation pathways for specific structural elements and their application for spectra/structure correlations are presented. Fundamental approaches for identifying unknowns are given. The advantages and limitations of EI-MS are emphasized. This knowledge is the key for successful applications of the exceptional capabilities of EI-MS for initial structure elucidation and then reliable structure determination of unknowns.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.4000,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Physical and Chemical Reference Data","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1063/5.0091956","RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 2

Abstract

This Review covers wide-ranging electron ionization (EI) dissociation reactions for various acyclic compounds and their derivatives, such as alcohols, aldehydes, ketones, carboxylic acids, amines, halides, thiols, thiones, esters, thioesters, amides, and more. Common derivatives of monofunctional compounds, such as trialkylsilyl, acyl, perfluoroacyl, oxazoline, and nicotinyl derivatives, are also discussed. The behavior of these under mass spectrometry (MS) conditions is determined, structures and stabilities of product ions are considered, and the ions of diagnostic power in their EI spectra are highlighted. Characteristic dissociation pathways for specific structural elements and their application for spectra/structure correlations are presented. Fundamental approaches for identifying unknowns are given. The advantages and limitations of EI-MS are emphasized. This knowledge is the key for successful applications of the exceptional capabilities of EI-MS for initial structure elucidation and then reliable structure determination of unknowns.

查看原文本刊更多论文

EI质谱法测定未知物质结构的方案。I.具有至多一个官能团的非环状化合物的诊断离子

本综述涵盖了各种无环化合物及其衍生物的广泛的电子电离(EI)解离反应，如醇、醛、酮、羧酸、胺、卤化物、硫醇、硫酮、酯、硫酯、酰胺等。还讨论了单官能团化合物的常见衍生物，如三烷基硅基、酰基、全氟酰基、恶唑啉和烟碱衍生物。测定了它们在质谱(MS)条件下的行为，考虑了产物离子的结构和稳定性，并强调了它们的EI谱中具有诊断能力的离子。介绍了特定结构元素的特征解离途径及其在光谱/结构相关性中的应用。给出了识别未知数的基本方法。强调了EI-MS的优点和局限性。这些知识是EI-MS在初始结构解析和未知结构可靠确定方面的卓越能力成功应用的关键。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Journal of Physical and Chemical Reference Data 化学-化学综合

CiteScore

6.90

自引率

11.60%

发文量

审稿时长

>12 weeks

期刊介绍： The Journal of Physical and Chemical Reference Data (JPCRD) is published by AIP Publishing for the U.S. Department of Commerce National Institute of Standards and Technology (NIST). The journal provides critically evaluated physical and chemical property data, fully documented as to the original sources and the criteria used for evaluation, preferably with uncertainty analysis. Critical reviews may also be included if they document a reference database, review the data situation in a field, review reference-quality measurement techniques, or review data evaluation methods.