Studies on Molecular Weight Estimation System of Organic Compounds by High Level Utilization of Ion/Molecule Reactions

高水平利用离子/分子反应的有机化合物分子量估算系统的研究

• 批准号: 04650687
• 负责人: DAISHIMA Shigeki
• 金额: $ 0.9万
• 依托单位: Seikei University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for General Scientific Research (C)
• 财政年份: 1992
• 资助国家: 日本
• 起止时间: 1992 至 1993
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-04650687/
• 关键词: Tandem Mass Spectrometry(MS; MS); Chemical Ionization; Molecular Weight Estimation; Ion; Molecule Reaction; Reagent Gas; Adduction; Collisionally Activated Dissociation; 親イオン; 娘イオン; 化学イオン化質量分析法; 娘イオンスペクトル; 親イオンスペクトル

Reactant ion system tend to generate adduct ion and molecular weight estimation method utilizing collisionally activated dissociation (CAD) of adduct ion have been investigated for the purpose of extension of applicationable range of molecular weight estimation in chemical ionization (CI). In case of reactant ion system, NH_4^+ and Cl^- were formed simultaneously using methane/amine hydrochloride mixture, consequently it was possible to produce (M+NH_4)^+ and (M+Cl)^- for many compounds such as succharides and alcohols. In case of methane/water mixture reagent gas, H_3O^+ was formed as reactant ion and it was possible to generate (M+H_3O)^+ for some compounds such as alkanes which usually hadn't adduct ions. In the study of molecular weight estimation utilizing CAD, firstly daughter ion spectra of several kinds ofadduct ions resulting from CAD were investigated. Consequently, it was proved that (M+R)^+ -> R^+ + M {(M+R)^+ : adduct ion, R^+ : reactant ion, M : molecule } and (M+R)^+ -> MH^+ + (R-H) were correlated with the molecular weight estimation and identification of (M+R)^+ was equal to determination ofmolecular weight. In first method, parent ions corresponded to adduct ion candidates produce known reactant ion R^+ were extracted by parent ion scan mode at first, and identification of (M+R)^+ was carried out by confirmation of daughter ion spectra of the ions had peaks corresponding MH^+ and R^+. In second method, firstly parent ions corresponded to adduct ion candidates were extracted in the same way, and identification of (M+R)^+ was achieved by the fact that elimination of neutral species corresponding molecule was observed in neutral loss spectrum. Molecular weight of main constituent of organic sample which was newly synthesized was determined by these methods. These methods were also applicationable to

为了扩大分子量估算在化学电离(CI)中的应用范围，研究了反应离子体系易产生加合物离子的反应体系和利用加合物离子碰撞活化解离(CAD)估算分子量的方法。在反应物离子体系中，甲烷/胺盐酸盐混合物同时生成NH4+和Cl2-，从而使蔗糖、醇等多种化合物生成(M+NH4)^+和(M+Cl)^-成为可能。在甲烷/水混合试剂气体中，H_3O~+以反应离子的形式生成，而烷烃等通常没有加成离子的化合物有可能生成(M+H_3O)~+。在利用计算机辅助设计估算分子量的研究中，首先研究了计算机辅助设计产生的几种加合离子的子离子光谱。从而证明了(M+R)^-&GT；R^++M{(M+R)^++：加合离子，R^+：反应物离子，M：分子}和(M+R)^+-&GT；MH^++(R-H)与(M+R)^++(R-H)相关，鉴定(M+R)^+等同于测定分子量。在第一种方法中，首先用母离子扫描模式提取与已知反应离子R^+对应的加合离子候选者对应的母离子，并通过确认离子的子离子光谱有对应的MH^+和R^+峰来进行(M+R)^+的鉴定。在第二种方法中，首先用相同的方法提取与候选加合离子对应的母离子，并通过在中性损失光谱中观察到中性物种对应的分子的消除来实现对(M+R)^+的鉴定。用这些方法测定了新合成的有机样品的主要成分的相对分子质量。这些方法也适用于

项目成果

Y.Iida, S.Daishima and A.Shibata: "Methane Positive-ion Chemical Ionization Mass Spectra of Phenols" Org.Mass Spectrom.28. 433-436 (1993)

Y.Iida、S.Daishima 和 A.Shibata：“苯酚的甲烷正离子化学电离质谱”Org.Mass Spectrom.28。

Y.Iida,S.Daishima and A.Shibata: "Methane Positive-ion Chemical Ionization Mass Spectra of Phenols" Org.Mass Spectrom.28. 433-436 (1993)

Y.Iida、S.Daishima 和 A.Shibata：“苯酚的甲烷正离子化学电离质谱”Org.Mass Spectrom.28。