Investigation of Fragmentation Pattern of bis(Trimethylsilyl) Ester of 3-Mercaptopropionic Acid Научная публикация
Журнал |
International Journal of Mass Spectrometry (International Journal of Mass Spectrometry and Ion Processes up to 1998)
ISSN: 1387-3806 |
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Вых. Данные | Год: 2004, Том: 235, Номер: 2, Страницы: 163-170 Страниц : 8 DOI: 10.1016/j.ijms.2004.04.014 | ||
Ключевые слова | CID, Derivatization, Rearrangement, Tandem mass spectrometry, TMS derivatives | ||
Авторы |
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Организации |
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Информация о финансировании (1)
1 | Совет по грантам Президента Российской Федерации | НШ-1484.2003.3 |
Реферат:
The routes of fragmentation of the parent molecule resulting from electron impact ionization have been studied in a quadrupole ion trap using collision induced dissociation (CID) of fragments. Fragmentation of the parent molecular ion m/z 250 results in major ions 235, 178, 163, 135, 129, 75, 73, and 55. While some fragments are easily assigned according to literature—m/z 235 to [M − CH3]+, m/z 73 to [Si(CH3)3]+, m/z 75 to [Si(CH3)2OH]+, and m/z 55 to [CH2CHCO]+—other ions required CID to obtain their structure. Fragment m/z 178 was found to emerge from breaking of SiS bond and hydrogen rearrangement in the molecular ion. Fragment m/z 163 is formed by elimination of CH3 group from ion m/z 178. Elimination of H2S from ion m/z 163 leads to formation of the ion m/z 129. Another route is elimination of molecule CO from ion m/z 163 to form ion m/z 135. Fragmentation of ion m/z 129 by elimination of neutral molecule CO2 leads to emerging of ion m/z 85. For supporting the assumed structure of ions m/z 178, 163, 135, quantum chemical calculations were performed using methods PM3 and DFT. The calculations demonstrated that these ions have TMS group attached to the carboxyl group. The stability of the ions is associated with forming cyclic structures containing new bonds SO (m/z 178), OSi (m/z 163) and SSi (m/z 129). Molecular dynamics calculations confirmed that these structures are the most stable conformations of the ions.
Библиографическая ссылка:
Potapov A.I.
, Vorontsov A.V.
Investigation of Fragmentation Pattern of bis(Trimethylsilyl) Ester of 3-Mercaptopropionic Acid
International Journal of Mass Spectrometry (International Journal of Mass Spectrometry and Ion Processes up to 1998). 2004. V.235. N2. P.163-170. DOI: 10.1016/j.ijms.2004.04.014 WOS Scopus РИНЦ
Investigation of Fragmentation Pattern of bis(Trimethylsilyl) Ester of 3-Mercaptopropionic Acid
International Journal of Mass Spectrometry (International Journal of Mass Spectrometry and Ion Processes up to 1998). 2004. V.235. N2. P.163-170. DOI: 10.1016/j.ijms.2004.04.014 WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 11 нояб. 2003 г. |
Принята к публикации: | 30 апр. 2004 г. |
Опубликована online: | 8 июн. 2004 г. |
Опубликована в печати: | 1 июл. 2004 г. |
Идентификаторы БД:
Web of science | WOS:000222441300008 |
Scopus | 2-s2.0-3042576719 |
РИНЦ | 13471344 |
Chemical Abstracts | 2004:519974 |
Chemical Abstracts (print) | 141:260193 |
OpenAlex | W2000204895 |