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首页> 外文期刊>Journal of mass spectrometry: JMS >Fragmentation pathways and differentiation of positional isomers of sorafenib and structural analogues by ESI‐IT‐MS nn and ESI‐Q‐TOF‐MS/MS coupled with DFT calculations
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Fragmentation pathways and differentiation of positional isomers of sorafenib and structural analogues by ESI‐IT‐MS nn and ESI‐Q‐TOF‐MS/MS coupled with DFT calculations

机译：Sorafenib和结构类似物的分段途径和分化通过ESI-IT-MS n n和esi-q-tof -ms / ms与DFT计算耦合

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Abstract > Sorafenib is an orally active multikinase inhibitor for the treatment of renal cell carcinoma. A series of sorafenib structural analogues were investigated in this work for their gas‐phase fragmentation behaviors using electrospray ionization ion trap mass spectrometry and quadrupole time‐of‐flight mass spectrometry in the positive mode. The possible fragmentation pathways were proposed based on ESI‐MS/MS data and theoretical calculation. Different from the typical α‐cleavage of amide, consecutive reactions that involved elimination of H <sub>2</sub> O and CH <sub>3</sub> NC were observed for 2‐pyridinecarboxamide derivatives, which were followed by the formation of a stabilized 7‐membered ring carbocation by loss of CO. Two possible protonation sites occurred at carbonyl oxygen atoms for aryl‐urea derivatives and the α‐cleavage of urea was the main fragmentation pathways, which was followed by the formation of stable benzo [d] oxazole ring characteristic to aryl‐urea derivatives. The relative abundance of characteristic fragment ions and the energy‐resolved breakdown curves were used to distinguish the 4 sets of positional isomers of sorafenib and analogues. The methodology and results of the present work would contribute to the chemical structure identification of other structural analogues and the potential impurities presented in active pharmaceutical ingredients and drug formulations. </abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译：</span><abstract xmlns =“http://www.wiley.com/namespaces/wiley”type =“main”xml：lang =“en”> <title type =“main”>抽象</ title> > sorafenib是一种口服活性多立糖酶抑制剂，用于治疗肾细胞癌。在该工作中研究了一系列索拉非尼结构类似物，用于使用电喷雾电离离子捕集物质谱和正模式下的四极杆飞行时间质谱法的气相碎片行为。基于ESI-MS / MS数据和理论计算提出了可能的碎片途径。不同于酰胺的典型α - 切割，观察到H <sub> 2 </ sub> O和CH <sub> 3 </ sub> Nc的连续反应，用于2-吡啶羧酰胺衍生物，其次是通过丧失CO的稳定的7元环碳结构。芳基 - 脲衍生物的羰基氧原子发生两种可能的质子化位点，尿素的α-切割是主要的碎片途径，然后形成稳定的苯并形成[D]芳基脲衍生物的氧氧环形特征。特征性片段离子和能量分辨击穿曲线的相对丰度用于区分索拉非尼和类似物的4套位置异构体。本作者的方法和结果将有助于其他结构类似物的化学结构鉴定和活性药物成分和药物制剂中呈现的潜在杂质。 </ p> </ abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-34906/'>《Journal of mass spectrometry: JMS》</a> <b style="margin: 0 2px;">|</b><span>2018年第7期</span><b style="margin: 0 2px;">|</b><span>共11页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Yu Dandan&option=202" target="_blank" rel="nofollow">Yu Dandan;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Liang Xianrui&option=202" target="_blank" rel="nofollow">Liang Xianrui;</a> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> <p>Key Laboratory for Green Pharmaceutical Technologies and Related Equipment of Ministry of Education College of Pharmaceutical SciencesZhejiang University of TechnologyHangzhou China;</p> <p>Key Laboratory for Green Pharmaceutical Technologies and Related Equipment of Ministry of Education College of Pharmaceutical SciencesZhejiang University of TechnologyHangzhou China;</p> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/1187.html" title="分析化学">分析化学;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=breakdown curves&option=203" rel="nofollow">breakdown curves;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=DFT calculations&option=203" rel="nofollow">DFT calculations;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=fragmentation pathways&option=203" rel="nofollow">fragmentation pathways;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=positional isomers&option=203" rel="nofollow">positional isomers;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=sorafenib&option=203" rel="nofollow">sorafenib;</a> </p> <div class="translation"> 机译：击穿曲线;DFT计算;碎片途径;位置异构体;索拉非尼; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" id="enpatent66">相似文献</h3> <div class="similaritytab clearfix"> <ul> <li class="active" >外文文献</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704025633332.html">Fragmentation pathways and differentiation of positional isomers of sorafenib and structural analogues by ESI‐IT‐MS <sup xmlns="http://www.wiley.com/namespaces/wiley">nn and ESI‐Q‐TOF‐MS/MS coupled with DFT calculations</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Yu Dandan&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Yu Dandan,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Liang Xianrui&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Liang Xianrui </a> <a href="/journal-foreign-34906/" target="_blank" rel="nofollow" class="tuijian_authcolor">Journal of mass spectrometry: JMS .</a> <span>2018</span><span>,第7期</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：Sorafenib和结构类似物的分段途径和分化通过ESI-IT-MS <SUP XMLNS =“http://www.wiley.com/namespaces/wiley”> n </ sup> n和esi-q-tof -ms / ms与DFT计算耦合</span> </p> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704025633294.html">The investigation of substituent effects on the fragmentation pathways of pentacoordinated phenoxyspirophosphoranes by <fc xmlns="http://www.wiley.com/namespaces/wiley"> ESI‐MS n </fc> ESI‐MS <sup xmlns="http://www.wiley.com/namespaces/wiley">nn</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Cui Xiaoyan&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Cui Xiaoyan,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Sun Can&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Sun Can,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Zhao Pei&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Zhao Pei,</a> <a href="/journal-foreign-34906/" target="_blank" rel="nofollow" class="tuijian_authcolor">Journal of mass spectrometry: JMS .</a> <span>2018</span><span>,第4期</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：通过<fc xmlns =“http://www.wiley.com/namespaces/wiley”> esi-ms n </ sup> </ fc> esi- ms <sup xmlns =“http://www.wiley.com/namespaces/wiley”> n </ sup> n</span> </p> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704025633466.html">UHPLC‐ESI‐QqTOF‐MS/MS characterization of minor chlorogenic acids in roasted <fc xmlns="http://www.wiley.com/namespaces/wiley"> <fi>Coffea arabica</fi> </fc> <fi xmlns="http://www.wiley.com/namespaces/wiley">Coffea arabica</fi>Coffea arabica from different geographical origin</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=De Rosso Mirko&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">De Rosso Mirko,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Colomban Silvia&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Colomban Silvia,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Flamini Riccardo&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Flamini Riccardo,</a> <a href="/journal-foreign-34906/" target="_blank" rel="nofollow" class="tuijian_authcolor">Journal of mass spectrometry: JMS .</a> <span>2018</span><span>,第9期</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：UHPLC-ESI-QQTOF-MS / MS表征在焙烧<FC XMLNS =“http://www.wiley.com/namespaces/wiley”> <fi> coffeaabica </ fi> </ fc> < fi xmlns =“http://www.wiley.com/namespaces/wiley”> coffeaabica </ fi>来自不同地理原点的Coffea阿拉伯里卡</span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/academic-conference-foreign_meeting-256173_thesis/0705010370726.html">Analytical Strategies for Characterisation and Quantitation of Zinc-Binding Proteins by 2D-LC coupled to ICP-MS, ESI-Q-TOF-MS and MALDI-TOF-TOF-MS</a> <b>[C]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=L. 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