High Resolution Mass Spectrometry Fragmentation Rules of Etomidate and Its Structural Analogues
ObjectiveTo explore the characteristic fragment ions, ion abundance ratios and mass spectrometry fragmentation rules of etomidate and its structural analogues by using gas chromatography-quadrupole/orbitrap mass spectrometry （GC-Q/Orbitrap MS） and liquid chromatography-linear ion trap quadrupole-orb...
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Editorial Office of Journal of Forensic Medicine
2024-12-01
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| Series: | Fayixue Zazhi |
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| Online Access: | http://www.fyxzz.cn/CN/10.12116/j.issn.1004-5619.2024.340602 |
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| author | FAN Xian-yu ZHU Xue-yan WANG Xin XIANG Ping ZHAO Jun-bo |
| author_facet | FAN Xian-yu ZHU Xue-yan WANG Xin XIANG Ping ZHAO Jun-bo |
| author_sort | FAN Xian-yu |
| collection | DOAJ |
| description | ObjectiveTo explore the characteristic fragment ions, ion abundance ratios and mass spectrometry fragmentation rules of etomidate and its structural analogues by using gas chromatography-quadrupole/orbitrap mass spectrometry （GC-Q/Orbitrap MS） and liquid chromatography-linear ion trap quadrupole-orbitrap mass spectrometry （LC-LTQ-Orbitrap MS） techniques, providing important data support for the identification and prediction of etomidate structural analogues.MethodsGC-Q/Orbitrap MS and LC-LTQ-Orbitrap MS were used to analyze metomidate, etomidate, isopropoxate and propoxate, to obtain their GC high resolution mass spectra and LC high resolution mass spectra.ResultsUnder the electron impact （EI） ion source mode, etomidate, metomidate and the other two analogues all produced their molecular ions and seven identical fragment ions （m/z 77.038 6, 79.054 2, 95.024 0, 105.069 9, 143.073 0, 172.099 5 and 199.086 6）, among which isopropoxate and propoxate also produced characteristic fragment ions m/z 216.089 3. In the collision cell of the electrospray ionization （ESI） source mode, etomidate, metomidate and the other two analogues all produced three identical fragment ions （m/z 95.024 0, 105.069 9 and 113.034 6）. Meanwhile, each substance produced one characteristic fragment ion （metomidate: m/z 127.050 2; etomidate: m/z 141.065 9; isopropoxate and propoxate: m/z 155.081 5）.ConclusionCommon fragment ions exist among etomidate and its structural analogues, and characteristic ion fragments are generated based on the different carbon numbers of their side chains. The structure of side chains can affect the abundance ratio of each fragment ion, providing a basis for the structural identification and prediction of such compounds. |
| format | Article |
| id | doaj-art-92816f8bac1947938de95e50a9280aa4 |
| institution | DOAJ |
| issn | 1004-5619 |
| language | zho |
| publishDate | 2024-12-01 |
| publisher | Editorial Office of Journal of Forensic Medicine |
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| series | Fayixue Zazhi |
| spelling | doaj-art-92816f8bac1947938de95e50a9280aa42025-08-20T02:52:59ZzhoEditorial Office of Journal of Forensic MedicineFayixue Zazhi1004-56192024-12-0140655756310.12116/j.issn.1004-5619.2024.3406021004-5619（2024）06-0557-07High Resolution Mass Spectrometry Fragmentation Rules of Etomidate and Its Structural AnaloguesFAN Xian-yu0ZHU Xue-yan1WANG Xin2XIANG Ping3ZHAO Jun-bo4Shanghai Key Laboratory of Forensic Medicine, Key Laboratory of Forensic Science, Ministry of Justice, Shanghai Forensic Service Platform, Academy of Forensic Science, Shanghai 200063, ChinaShanghai Key Laboratory of Forensic Medicine, Key Laboratory of Forensic Science, Ministry of Justice, Shanghai Forensic Service Platform, Academy of Forensic Science, Shanghai 200063, ChinaShanghai Key Laboratory of Forensic Medicine, Key Laboratory of Forensic Science, Ministry of Justice, Shanghai Forensic Service Platform, Academy of Forensic Science, Shanghai 200063, ChinaShanghai Key Laboratory of Forensic Medicine, Key Laboratory of Forensic Science, Ministry of Justice, Shanghai Forensic Service Platform, Academy of Forensic Science, Shanghai 200063, ChinaShanghai Key Laboratory of Forensic Medicine, Key Laboratory of Forensic Science, Ministry of Justice, Shanghai Forensic Service Platform, Academy of Forensic Science, Shanghai 200063, ChinaObjectiveTo explore the characteristic fragment ions, ion abundance ratios and mass spectrometry fragmentation rules of etomidate and its structural analogues by using gas chromatography-quadrupole/orbitrap mass spectrometry （GC-Q/Orbitrap MS） and liquid chromatography-linear ion trap quadrupole-orbitrap mass spectrometry （LC-LTQ-Orbitrap MS） techniques, providing important data support for the identification and prediction of etomidate structural analogues.MethodsGC-Q/Orbitrap MS and LC-LTQ-Orbitrap MS were used to analyze metomidate, etomidate, isopropoxate and propoxate, to obtain their GC high resolution mass spectra and LC high resolution mass spectra.ResultsUnder the electron impact （EI） ion source mode, etomidate, metomidate and the other two analogues all produced their molecular ions and seven identical fragment ions （m/z 77.038 6, 79.054 2, 95.024 0, 105.069 9, 143.073 0, 172.099 5 and 199.086 6）, among which isopropoxate and propoxate also produced characteristic fragment ions m/z 216.089 3. In the collision cell of the electrospray ionization （ESI） source mode, etomidate, metomidate and the other two analogues all produced three identical fragment ions （m/z 95.024 0, 105.069 9 and 113.034 6）. Meanwhile, each substance produced one characteristic fragment ion （metomidate: m/z 127.050 2; etomidate: m/z 141.065 9; isopropoxate and propoxate: m/z 155.081 5）.ConclusionCommon fragment ions exist among etomidate and its structural analogues, and characteristic ion fragments are generated based on the different carbon numbers of their side chains. The structure of side chains can affect the abundance ratio of each fragment ion, providing a basis for the structural identification and prediction of such compounds.http://www.fyxzz.cn/CN/10.12116/j.issn.1004-5619.2024.340602forensic medicinetoxicological analysisetomidatemetomidateisopropoxatepropoxatehigh resolution mass spectrometry （hrms）gas chromatography （gc）liquid chromatography （lc）fragmentation rule |
| spellingShingle | FAN Xian-yu ZHU Xue-yan WANG Xin XIANG Ping ZHAO Jun-bo High Resolution Mass Spectrometry Fragmentation Rules of Etomidate and Its Structural Analogues Fayixue Zazhi forensic medicine toxicological analysis etomidate metomidate isopropoxate propoxate high resolution mass spectrometry （hrms） gas chromatography （gc） liquid chromatography （lc） fragmentation rule |
| title | High Resolution Mass Spectrometry Fragmentation Rules of Etomidate and Its Structural Analogues |
| title_full | High Resolution Mass Spectrometry Fragmentation Rules of Etomidate and Its Structural Analogues |
| title_fullStr | High Resolution Mass Spectrometry Fragmentation Rules of Etomidate and Its Structural Analogues |
| title_full_unstemmed | High Resolution Mass Spectrometry Fragmentation Rules of Etomidate and Its Structural Analogues |
| title_short | High Resolution Mass Spectrometry Fragmentation Rules of Etomidate and Its Structural Analogues |
| title_sort | high resolution mass spectrometry fragmentation rules of etomidate and its structural analogues |
| topic | forensic medicine toxicological analysis etomidate metomidate isopropoxate propoxate high resolution mass spectrometry （hrms） gas chromatography （gc） liquid chromatography （lc） fragmentation rule |
| url | http://www.fyxzz.cn/CN/10.12116/j.issn.1004-5619.2024.340602 |
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