Electron ionization (EI) mass spectra of bi- and poly-ring carbo- and heterocycles including saturated and unsaturated spiranes, condensed ring and bridged ring systems are examined. Three, four, five, six-membered and larger rings are considered. The rings may include oxygen, sulfur, nitrogen, selenium or phosphorus atom or multiple hetero atoms. Characteristic fragmentation modes and diagnostically important ions generated by these compounds under EI are established. Detailed analysis of mass spectra of halides, alcohols and mercaptans, ethers and thioethers, aldehydes, ketones and thiones, carboxylic and thiocarboxylic acids, amines, amides and thioamides, nitro compounds, nitrites and nitrates of mono- and poly-ring carbo- and heterocyclic systems is performed. Basic fragmentation rules typical for a specific ring and general dissociation modes governed by a particular functional group are determined. The potential and its limitations of EI mass spectrometry in structure determination of unknowns are emphasized.
研究了双环和多环碳水化合物和杂环（包括饱和和不饱和螺旋环、缩合环和桥环系统）的电子电离（EI）质谱。研究对象包括三元环、四元环、五元环、六元环和更大的环。这些环可能包括氧、硫、氮、硒或磷原子或多个杂原子。确定了这些化合物在 EI 下产生的特征碎片模式和重要诊断离子。详细分析了卤化物、醇和硫醇、醚和硫醚、醛、酮和硫醚、羧酸和硫代羧酸、胺、酰胺和硫代酰胺、硝基化合物、亚硝酸盐以及单环和多环碳水化合物和杂环系统的硝酸盐的质谱。确定了特定环的典型基本破碎规则和受特定官能团支配的一般解离模式。强调了电离质谱法在确定未知物结构方面的潜力及其局限性。
{"title":"Protocol for Structure Determination of Unknowns by EI Mass Spectrometry. III. Diagnostic Ions in Multiple Ring Carbo- and Heterocycles, and Mono-Functional Derivatives","authors":"A. Mikaia","doi":"10.1063/5.0188260","DOIUrl":"https://doi.org/10.1063/5.0188260","url":null,"abstract":"Electron ionization (EI) mass spectra of bi- and poly-ring carbo- and heterocycles including saturated and unsaturated spiranes, condensed ring and bridged ring systems are examined. Three, four, five, six-membered and larger rings are considered. The rings may include oxygen, sulfur, nitrogen, selenium or phosphorus atom or multiple hetero atoms. Characteristic fragmentation modes and diagnostically important ions generated by these compounds under EI are established. Detailed analysis of mass spectra of halides, alcohols and mercaptans, ethers and thioethers, aldehydes, ketones and thiones, carboxylic and thiocarboxylic acids, amines, amides and thioamides, nitro compounds, nitrites and nitrates of mono- and poly-ring carbo- and heterocyclic systems is performed. Basic fragmentation rules typical for a specific ring and general dissociation modes governed by a particular functional group are determined. The potential and its limitations of EI mass spectrometry in structure determination of unknowns are emphasized.","PeriodicalId":510576,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":"83 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140426714","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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