Article(id=1241314574624945109, tenantId=1146029695717560320, journalId=1205117023404326918, issueId=1241314565582025478, articleNumber=null, orderNo=null, doi=10.16155/j.0254-1793.2024-0289, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1714406400000, receivedDateStr=2024-04-30, revisedDate=null, revisedDateStr=null, acceptedDate=null, acceptedDateStr=null, onlineDate=1773882057100, onlineDateStr=2026-03-19, pubDate=1738252800000, pubDateStr=2025-01-31, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1773882057100, onlineIssueDateStr=2026-03-19, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1773882057100, creator=13701087609, updateTime=1773882057100, updator=13701087609, issue=Issue{id=1241314565582025478, tenantId=1146029695717560320, journalId=1205117023404326918, year='2025', volume='45', issue='1', pageStart='1', pageEnd='180', issueExtLink='null', onlineDate='null', pubDate='null', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1773882054943, creator=13701087609, updateTime=1773882204745, updator=13701087609, preIssue=null, nextIssue=null, ext={EN=IssueExt(id=1241315193960059168, tenantId=1146029695717560320, journalId=1205117023404326918, issueId=1241314565582025478, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1241315193964253473, tenantId=1146029695717560320, journalId=1205117023404326918, issueId=1241314565582025478, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null}, startPage=116, endPage=124, ext={EN=ArticleExt(id=1241314574943712231, articleId=1241314574624945109, tenantId=1146029695717560320, journalId=1205117023404326918, language=EN, title=Fragmentation patterns of etomidate analogues based on GC-Q TOF MS and LC-Q Orbitrap MS, columnId=1206272757852074373, journalTitle=Chinese Journal of Pharmaceutical Analysis, columnName=Safety Monitoring, runingTitle=null, highlight=null, articleAbstract=
Objective:

To explore the fragmentation patterns of etomidate analogues by mass spectrometry to provide reference for the identification and structural analysis of these substances.

Methods:

Etomidate, metomidate, propaxate and isopropaxate were analyzed by gas chromatography-quadrupole time-of-flight mass spectrometry(GC-Q TOF MS) and liquid chromatography high-resolution mass spectrometry (LC-Q Orbitrap MS) under EI and ESI positive ionization modes. And the EI-MS and ESI-MS/MS fragmentation patterns of etomidate analogues were deduced.

Results:

Etomidate and its analogues had similar fragmentation pathways. In EI-MS mode, the fragmentation pathway was mainly focused on the breaking of carbon-nitrogen bonds, and the specific fragment ions (m/z 105 and m/z 77) were formed. In ESI-MS/MS positive ion mode, the fragmentation pathway was mainly focused on the fracture of carbon-nitrogen bond, resulting in the formation of the characteristic fragment ion with styrene as neutral loss, Subsequently, the neutral fragments R1 and H2O were lost in turn, and the specific fragment ions (m/z 113 and m/z 95) was formed. Moreover, the neutral loss of R1 in ESI-MS/MS positive ion mode could more intuitively indicate the substituents on the parent nucleus and further determine the structure of etomidate and its analogues.

Conclusion:

The fragmentation patterns of etomidate and its analogues are helpful to analyze and infer the structure of these substances, and provide reference for the identification and structural analysis of these substances in forensic laboratory.

, correspAuthors=Yu XU, Xian-xin CHEN, authorNote=null, correspAuthorsNote=null, copyrightStatement=null, copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=null, magXml=null, pdfUrl=null, pdf=null, pdfFileSize=null, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=null, mapNumber=null, authorCompany=null, fund=null, authors=null, authorsList=Yi-lei FAN, Sen ZHAO, Yi-xuan YANG, Xing KE, Yu XU, Xian-xin CHEN), CN=ArticleExt(id=1241314578743750807, articleId=1241314574624945109, tenantId=1146029695717560320, journalId=1205117023404326918, language=CN, title=基于GC-Q TOF MS和LC-Q Orbitrap MS的依托咪酯及其类似物质谱裂解规律研究*, columnId=1206272758036623764, journalTitle=药物分析杂志, columnName=安全监测, runingTitle=null, highlight=null, articleAbstract=
目的:

探讨依托咪酯及其类似物在质谱下的裂解规律,为该类物质的鉴定及结构分析提供参考。

方法:

基于气相色谱-四极杆飞行时间质谱(GC-Q TOF MS)联用技术和液相色谱-静电场轨道阱质谱(LC-Q Orbitrap MS)技术在EI和ESI正电离模式下对依托咪酯、美托咪酯、丙帕酯和异丙帕酯进行质谱分析,推测该类物质的EI-MS以及ESI-MS/MS裂解规律。

结果:

依托咪酯及其类似物具有相似的裂解途径,在EI-MS模式下断裂过程主要集中在碳氮键的断裂,形成特定的离子碎片(m/z 105和m/z 77)。在ESI-MS/MS正离子模式下断裂过程主要集中在碳氮键的断裂,形成以苯乙烯为中性丢失的特征碎片离子,接着依次丢失中性碎片R1及H2O,形成特定的离子碎片(m/z 113和m/z 95)。此外,在ESI-MS/MS正离子模式中丢失的中性碎片R1可以较直观地反映母核上的取代基,从而进一步确定依托咪酯及其类似物结构。

结论:

依托咪酯及其类似物质谱裂解规律有助于对该类物质的结构进行解析与推断,为法庭科学实验室该类物质的鉴定及结构分析提供参考。

, correspAuthors=徐雨, 陈显鑫, authorNote=null, correspAuthorsNote=
** 徐雨 Tel:(0571)87180358;E-mail:;
陈显鑫 Tel:(0571)87180358;E-mail:
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Tel:(0571)87180358;E-mail:

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J Chin Mass Spectrom Soc,2023, 44(4): 508, articleTitle=Mass fragmentation characteristic of ketamine analogues, refAbstract=null), Reference(id=1241324072873808833, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, doi=null, pmid=null, pmcid=null, year=2024, volume=43, issue=1, pageStart=57, pageEnd=null, url=null, language=null, rfNumber=[15], rfOrder=23, authorNames=范一雷, 陈显鑫, 薛锦锋, journalName=分析试验室, refType=null, unstructuredReference=范一雷,陈显鑫,薛锦锋,等. 新型靛红腙类合成大麻素质谱裂解规律研究[J]. 分析试验室202443(1):57, articleTitle=新型靛红腙类合成大麻素质谱裂解规律研究, refAbstract=null), Reference(id=1241324072953500610, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, doi=null, pmid=null, pmcid=null, year=2024, volume=43, issue=1, pageStart=57, pageEnd=null, url=null, language=null, rfNumber=[15], rfOrder=24, authorNames=FAN YL, CHEN XX, XUE JF, journalName=Chin J Anal Lab, refType=null, unstructuredReference=FAN YL, CHEN XX, XUE JF, et al. 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Chin J Anal Lab, 2024, 43(1): 57, articleTitle=Investigation of mass spectrometry-based fragmentation patterns of new “OXIZZID” synthetic cannabinoids, refAbstract=null), Reference(id=1241324073033192387, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, doi=null, pmid=null, pmcid=null, year=2008, volume=36, issue=10, pageStart=1375, pageEnd=null, url=null, language=null, rfNumber=[16], rfOrder=25, authorNames=赵永信, 陈关喜, 柯颖芬, journalName=分析化学, refType=null, unstructuredReference=赵永信,陈关喜,柯颖芬,等. 气相色谱-质谱法研究3-氧代戊酸酯烯醇-酮互变体质谱断裂途径[J]. 分析化学200836(10):1375, articleTitle=气相色谱-质谱法研究3-氧代戊酸酯烯醇-酮互变体质谱断裂途径, refAbstract=null), Reference(id=1241324073121272772, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, doi=null, pmid=null, pmcid=null, year=2008, volume=36, issue=10, pageStart=1375, pageEnd=null, url=null, language=null, rfNumber=[16], rfOrder=26, authorNames=ZHAO YX, CHEN GX, KE YF, journalName=Chin J Anal Chem, refType=null, unstructuredReference=ZHAO YX, CHEN GX, KE YF, et al. Analysis of mass spectral fragmentation of enol-keto tautomers of some 3-oxo pentanoate esters by gas chromatography-mass spectrometry[J]. Chin J Anal Chem, 2008, 36(10): 1375, articleTitle=Analysis of mass spectral fragmentation of enol-keto tautomers of some 3-oxo pentanoate esters by gas chromatography-mass spectrometry, refAbstract=null)], funds=[Fund(id=1241324069941990259, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, awardId=2023YFC3303903-3, language=CN, fundingSource=*国家重点研发计划项目(2023YFC3303903-3), fundOrder=null, country=null), Fund(id=1241324070042653558, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, awardId=LTGC23H230001; LTGC23B050003, language=CN, fundingSource=浙江省自然科学基金资助项目(LTGC23H230001; LTGC23B050003), fundOrder=null, country=null), Fund(id=1241324070143316860, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, awardId=2022-KLDMC-06, language=CN, fundingSource=毒品监测管控与禁毒关键技术公安部重点实验室开放基金资助项目(2022-KLDMC-06), fundOrder=null, country=null), Fund(id=1241324070235591550, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, awardId=NNLZRC-2024-005, language=CN, fundingSource=全省毒品防控技术研究重点实验室,国家毒品实验室浙江分中心资助项目(NNLZRC-2024-005), fundOrder=null, country=null), Fund(id=1241324070336254849, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, awardId=2024XCWZK11, language=CN, fundingSource=上海市现场物证重点实验室开放课题基金资助项目(2024XCWZK11), fundOrder=null, country=null)], companyList=[AuthorCompany(id=1241324062803284515, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, xref=1., ext=[AuthorCompanyExt(id=1241324062811673125, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, companyId=1241324062803284515, language=EN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=1. 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Key Laboratory of Drug Monitoring and Control of Zhejiang Province, National Narcotics Laboratory Zhejiang Regional Center, Hangzhou 310053, China), AuthorCompanyExt(id=1241324062996222521, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, companyId=1241324062979445302, language=CN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=2. 浙江省禁毒和毒情监测关键技术研究重点实验室 国家毒品实验室浙江分中心,杭州310053)])], figs=[ArticleFig(id=1241324067547042577, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=EN, label=Fig. 1, caption=Chemical structures of etomidate and its analogues, figureFileSmall=+xaIVO0ag4qr/4WeMlilfQ==, figureFileBig=5O5KAD9TGBgUuh0/M3hX+w==, tableContent=null), ArticleFig(id=1241324067706426135, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=CN, label=图1, caption=依托咪酯及其类似物的化学结构式, figureFileSmall=+xaIVO0ag4qr/4WeMlilfQ==, figureFileBig=5O5KAD9TGBgUuh0/M3hX+w==, tableContent=null), ArticleFig(id=1241324067832255258, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=EN, label=Fig. 2, caption=EIC chromatogram of etomidate and its analogues by GC-EI Q TOF MS, figureFileSmall=44bt/KfCkKCjyADniq7VAw==, figureFileBig=ct1YV/xXzAe9gbYvXxYS6w==, tableContent=null), ArticleFig(id=1241324067903558428, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=CN, label=图2, caption=依托咪酯及其类似物的GC-EI Q TOF MS的提取离子流图

1.美托咪酯(metomidate) 2.依托咪酯(etomidate)3.异丙帕酯(isopropoxate) 4.丙帕酯(propoxate)

, figureFileSmall=44bt/KfCkKCjyADniq7VAw==, figureFileBig=ct1YV/xXzAe9gbYvXxYS6w==, tableContent=null), ArticleFig(id=1241324067983250207, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=EN, label=Fig. 3, caption=EI mass spectra of etomidate and its analogues, figureFileSmall=e1rS+3QyJjgXhIM3rYgUvg==, figureFileBig=GyYMUhtTJ/kMOrm5Gw/rfA==, tableContent=null), ArticleFig(id=1241324068092302114, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=CN, label=图3, caption=依托咪酯及其类似物的EI质谱图

a.依托咪酯(etomidate) b.美托咪酯(metomidate) c.丙帕酯(propoxate) d.异丙帕酯(isopropoxate)

, figureFileSmall=e1rS+3QyJjgXhIM3rYgUvg==, figureFileBig=GyYMUhtTJ/kMOrm5Gw/rfA==, tableContent=null), ArticleFig(id=1241324068184576805, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=EN, label=Fig. 4, caption=The EI-MS fragmentation patterns of etomidate and its analogues (a) and the fragmentation pathway of the ion at m/z 216.089 1 in isopropoxate, figureFileSmall=zjZB35BAEGoO69eBIIW+aA==, figureFileBig=L5iFtRH721M6Nob74mpWfg==, tableContent=null), ArticleFig(id=1241324068297823016, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=CN, label=图4, caption=依托咪酯及其类似物的EI源质谱裂解规律(a)及异丙帕酯中碎片离子m/z 216.089 1裂解途径(b), figureFileSmall=zjZB35BAEGoO69eBIIW+aA==, figureFileBig=L5iFtRH721M6Nob74mpWfg==, tableContent=null), ArticleFig(id=1241324068381709104, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=EN, label=Fig. 5, caption=Extraction ion chromatogram of etomidate and its analogues by LC-Q Orbitrap MS, figureFileSmall=pzYmFofUGudO15oUIPui8A==, figureFileBig=YgdXEP/r9C4Y0tpsM55YZA==, tableContent=null), ArticleFig(id=1241324068486566705, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=CN, label=图5, caption=依托咪酯及其类似物的LC-Q Orbitrap MS的提取离子流图

1.美托咪酯(metomidate) 2.依托咪酯(etomidate) 3.异丙帕酯(isopropoxate) 4.丙帕酯(propoxate)

, figureFileSmall=pzYmFofUGudO15oUIPui8A==, figureFileBig=YgdXEP/r9C4Y0tpsM55YZA==, tableContent=null), ArticleFig(id=1241324068587230006, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=EN, label=Fig. 6, caption=ESI secondary mass spectra of etomidate and its analogues, figureFileSmall=+CHbLpuuPLDOlqtKjJup6Q==, figureFileBig=5jrQl1xBrDjlBu8NipGQ0g==, tableContent=null), ArticleFig(id=1241324068696281916, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=CN, label=图6, caption=依托咪酯及其类似物的ESI二级质谱图

a.依托咪酯(etomidate) b.美托咪酯(metomidate) c.丙帕酯(propoxate) d.异丙帕酯(isopropoxate)

, figureFileSmall=+CHbLpuuPLDOlqtKjJup6Q==, figureFileBig=5jrQl1xBrDjlBu8NipGQ0g==, tableContent=null), ArticleFig(id=1241324068817916736, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=EN, label=Fig. 7, caption=The ESI-MS fragmentation patterns of etomidate and its analogues, figureFileSmall=mxK4d64MnxDleUCKNydijQ==, figureFileBig=4n09RIaCvcOxlKkCn5NqRg==, tableContent=null), ArticleFig(id=1241324068926968644, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=CN, label=图7, caption=依托咪酯及其类似物的ESI源质谱裂解规律, figureFileSmall=mxK4d64MnxDleUCKNydijQ==, figureFileBig=4n09RIaCvcOxlKkCn5NqRg==, tableContent=null), ArticleFig(id=1241324069069574987, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=EN, label=Fig. 8, caption=TIC chromatograms and mass spectra of suspected sample in electronic cigarette oil, figureFileSmall=Q3tq6OepQbDpVvM28xO0GA==, figureFileBig=Vy0Dcy9PydKX3asMbolcKA==, tableContent=null), ArticleFig(id=1241324069149266769, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=CN, label=图8, caption=电子烟油中可疑物质的离子流色谱图及质谱图

a. GC-Q TOF MS总离子流图(GC-Q TOF MS total ion chromatogram) b. LC-Q Orbitrap MS总离子流图(LC-Q Orbitrap MS total ion chromatogram)c. EI-MS d. ESI-MS/MS

, figureFileSmall=Q3tq6OepQbDpVvM28xO0GA==, figureFileBig=Vy0Dcy9PydKX3asMbolcKA==, tableContent=null), ArticleFig(id=1241324069233152852, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=EN, label=Fig. 9, caption=EI-MS (a) and ESI-MS/MS (b) mass spectrometry fragmentation pathways of suspected sample in electronic cigarette oil, figureFileSmall=qC1lApcyBBB1tdUoXgfsrA==, figureFileBig=7oqaHNdxzdkryi8a9Rxu1g==, tableContent=null), ArticleFig(id=1241324069317038935, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=CN, label=图9, caption=电子烟油中可疑物质的EI-MS(a)和ESI-MS/MS(b)质谱裂解途径, figureFileSmall=qC1lApcyBBB1tdUoXgfsrA==, figureFileBig=7oqaHNdxzdkryi8a9Rxu1g==, tableContent=null), ArticleFig(id=1241324069417702235, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=EN, label=Tab. 1, caption=

Main fragment ion of etomidate and its analogues in EI-MS mode

, figureFileSmall=null, figureFileBig=null, tableContent=
化合物
(compound)
保留时间
(retention time)/min
离子
(ion)
化学式
(chemical formula)
理论值
(theoretical mass)m/z
实测值
(experimental mass)m/z
误差
(error)×10-6
依托咪酯(etomidate)8.457AC14H16N2O2•+244.120 6244.121 2-2.46
BC8H9+105.069 9105.070 2-2.86
CC6H5+77.038 677.038 8-2.60
美托咪酯(metomidate)8.112AC13H14N2O2•+230.105 0230.105 7-3.04
BC8H9+105.069 9105.070 1-1.90
CC6H5+77.038 677.038 9-3.89
丙帕酯(propoxate)8.972AC15H18N2O2•+258.136 3258.135 91.55
BC8H9+105.069 9105.070 1-1.90
CC6H5+77.038 677.038 8-2.60
异丙帕酯(isopropoxate)8.574AC15H18N2O2•+258.136 3258.136 6-1.16
BC8H9+105.069 9105.070 1-1.90
CC6H5+77.038 677.038 8-2.60
), ArticleFig(id=1241324069505782623, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=CN, label=表1, caption=

EI-MS模式下依托咪酯及其类似物的主要碎片离子

, figureFileSmall=null, figureFileBig=null, tableContent=
化合物
(compound)
保留时间
(retention time)/min
离子
(ion)
化学式
(chemical formula)
理论值
(theoretical mass)m/z
实测值
(experimental mass)m/z
误差
(error)×10-6
依托咪酯(etomidate)8.457AC14H16N2O2•+244.120 6244.121 2-2.46
BC8H9+105.069 9105.070 2-2.86
CC6H5+77.038 677.038 8-2.60
美托咪酯(metomidate)8.112AC13H14N2O2•+230.105 0230.105 7-3.04
BC8H9+105.069 9105.070 1-1.90
CC6H5+77.038 677.038 9-3.89
丙帕酯(propoxate)8.972AC15H18N2O2•+258.136 3258.135 91.55
BC8H9+105.069 9105.070 1-1.90
CC6H5+77.038 677.038 8-2.60
异丙帕酯(isopropoxate)8.574AC15H18N2O2•+258.136 3258.136 6-1.16
BC8H9+105.069 9105.070 1-1.90
CC6H5+77.038 677.038 8-2.60
), ArticleFig(id=1241324069619028838, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=EN, label=Tab. 2, caption=

Main fragment ion of etomidate and its analogues in ESI-MS/MS mode

, figureFileSmall=null, figureFileBig=null, tableContent=
化合物
(compound)
保留时间
(retention time/min
离子
(ion)
化学式
(chemical formula)
理论值
(theoretical mass)m/z
实测值
(experimental mass)m/z
误差
(error)×10-6
依托咪酯(etomidate)11.31C14H17N2O2+245.128 45245.127 852.45
AC6H9N2O2+141.065 85141.055 511.91
BC4H5N2O2+113.034 55113.034 61-0.53
CC8H9+105.069 88105.070 19-2.95
DC4H3N2O+95.023 9995.024 42-4.53
美托咪酯(metomidate)10.53C13H15N2O2+231.112 80231.112 232.47
AC5H7N2O2+127.050 20127.050 180.16
BC4H5N2O2+113.034 55113.034 67-1.06
CC8H9+105.069 88105.070 11-2.19
DC4H3N2O+95.023 9995.024 36-3.89
丙帕酯(propoxate)12.28C15H19N2O2+259.144 10259.143 552.12
AC7H11N2O2+155.081 50155.081 331.10
BC4H5N2O2+113.034 55113.034 71-1.42
CC8H9+105.069 88105.070 13-2.38
DC4H3N2O+95.023 9995.024 36-3.89
异丙帕酯(isopropoxate)12.00C15H19N2O2+259.144 10259.143 522.24
AC7H11N2O2+155.081 50155.081 281.42
BC4H5N2O2+113.034 55113.034 68-1.15
CC8H9+105.069 88105.070 10-2.09
DC4H3N2O+95.023 9995.024 35-3.79
), ArticleFig(id=1241324069707109224, tenantId=1146029695717560320, journalId=1205117023404326918, articleId=1241314574624945109, language=CN, label=表2, caption=

ESI-MS/MS模式下依托咪酯及其类似物的主要碎片离子

, figureFileSmall=null, figureFileBig=null, tableContent=
化合物
(compound)
保留时间
(retention time/min
离子
(ion)
化学式
(chemical formula)
理论值
(theoretical mass)m/z
实测值
(experimental mass)m/z
误差
(error)×10-6
依托咪酯(etomidate)11.31C14H17N2O2+245.128 45245.127 852.45
AC6H9N2O2+141.065 85141.055 511.91
BC4H5N2O2+113.034 55113.034 61-0.53
CC8H9+105.069 88105.070 19-2.95
DC4H3N2O+95.023 9995.024 42-4.53
美托咪酯(metomidate)10.53C13H15N2O2+231.112 80231.112 232.47
AC5H7N2O2+127.050 20127.050 180.16
BC4H5N2O2+113.034 55113.034 67-1.06
CC8H9+105.069 88105.070 11-2.19
DC4H3N2O+95.023 9995.024 36-3.89
丙帕酯(propoxate)12.28C15H19N2O2+259.144 10259.143 552.12
AC7H11N2O2+155.081 50155.081 331.10
BC4H5N2O2+113.034 55113.034 71-1.42
CC8H9+105.069 88105.070 13-2.38
DC4H3N2O+95.023 9995.024 36-3.89
异丙帕酯(isopropoxate)12.00C15H19N2O2+259.144 10259.143 522.24
AC7H11N2O2+155.081 50155.081 281.42
BC4H5N2O2+113.034 55113.034 68-1.15
CC8H9+105.069 88105.070 10-2.09
DC4H3N2O+95.023 9995.024 35-3.79
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基于GC-Q TOF MS和LC-Q Orbitrap MS的依托咪酯及其类似物质谱裂解规律研究*
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范一雷 1 , 赵森 1 , 杨奕轩 1 , 柯星 1 , 徐雨 2, ** , 陈显鑫 2, **
药物分析杂志 | 安全监测 2025,45(1): 116-124
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药物分析杂志 | 安全监测 2025, 45(1): 116-124
基于GC-Q TOF MS和LC-Q Orbitrap MS的依托咪酯及其类似物质谱裂解规律研究*
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范一雷1 , 赵森1, 杨奕轩1, 柯星1, 徐雨2, ** , 陈显鑫2, **
作者信息
  • 1. 浙江省毒品防控技术研究重点实验室 浙江警察学院,杭州310053
  • 2. 浙江省禁毒和毒情监测关键技术研究重点实验室 国家毒品实验室浙江分中心,杭州310053
  • Tel:(0571)87180358;E-mail:

通讯作者:

** 徐雨 Tel:(0571)87180358;E-mail:;
陈显鑫 Tel:(0571)87180358;E-mail:
Fragmentation patterns of etomidate analogues based on GC-Q TOF MS and LC-Q Orbitrap MS
Yi-lei FAN1 , Sen ZHAO1, Yi-xuan YANG1, Xing KE1, Yu XU2, ** , Xian-xin CHEN2, **
Affiliations
  • 1. Key Laboratory of Drug Prevention and Control Technology of Zhejiang Province, Zhejiang Police College, Hangzhou 310053, China
  • 2. Key Laboratory of Drug Monitoring and Control of Zhejiang Province, National Narcotics Laboratory Zhejiang Regional Center, Hangzhou 310053, China
出版时间: 2025-01-31 doi: 10.16155/j.0254-1793.2024-0289
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目的:

探讨依托咪酯及其类似物在质谱下的裂解规律,为该类物质的鉴定及结构分析提供参考。

方法:

基于气相色谱-四极杆飞行时间质谱(GC-Q TOF MS)联用技术和液相色谱-静电场轨道阱质谱(LC-Q Orbitrap MS)技术在EI和ESI正电离模式下对依托咪酯、美托咪酯、丙帕酯和异丙帕酯进行质谱分析,推测该类物质的EI-MS以及ESI-MS/MS裂解规律。

结果:

依托咪酯及其类似物具有相似的裂解途径,在EI-MS模式下断裂过程主要集中在碳氮键的断裂,形成特定的离子碎片(m/z 105和m/z 77)。在ESI-MS/MS正离子模式下断裂过程主要集中在碳氮键的断裂,形成以苯乙烯为中性丢失的特征碎片离子,接着依次丢失中性碎片R1及H2O,形成特定的离子碎片(m/z 113和m/z 95)。此外,在ESI-MS/MS正离子模式中丢失的中性碎片R1可以较直观地反映母核上的取代基,从而进一步确定依托咪酯及其类似物结构。

结论:

依托咪酯及其类似物质谱裂解规律有助于对该类物质的结构进行解析与推断,为法庭科学实验室该类物质的鉴定及结构分析提供参考。

依托咪酯及其类似物  /  质谱裂解规律  /  快速筛查  /  电子轰击质谱  /  电喷雾质谱  /  毒品替代物  /  新精神活性物质
Objective:

To explore the fragmentation patterns of etomidate analogues by mass spectrometry to provide reference for the identification and structural analysis of these substances.

Methods:

Etomidate, metomidate, propaxate and isopropaxate were analyzed by gas chromatography-quadrupole time-of-flight mass spectrometry(GC-Q TOF MS) and liquid chromatography high-resolution mass spectrometry (LC-Q Orbitrap MS) under EI and ESI positive ionization modes. And the EI-MS and ESI-MS/MS fragmentation patterns of etomidate analogues were deduced.

Results:

Etomidate and its analogues had similar fragmentation pathways. In EI-MS mode, the fragmentation pathway was mainly focused on the breaking of carbon-nitrogen bonds, and the specific fragment ions (m/z 105 and m/z 77) were formed. In ESI-MS/MS positive ion mode, the fragmentation pathway was mainly focused on the fracture of carbon-nitrogen bond, resulting in the formation of the characteristic fragment ion with styrene as neutral loss, Subsequently, the neutral fragments R1 and H2O were lost in turn, and the specific fragment ions (m/z 113 and m/z 95) was formed. Moreover, the neutral loss of R1 in ESI-MS/MS positive ion mode could more intuitively indicate the substituents on the parent nucleus and further determine the structure of etomidate and its analogues.

Conclusion:

The fragmentation patterns of etomidate and its analogues are helpful to analyze and infer the structure of these substances, and provide reference for the identification and structural analysis of these substances in forensic laboratory.

etomidate analogues  /  fragmentation patterns  /  rapid screen  /  EI-MS  /  ESI-MS/MS  /  drug substitutes  /  new psychoactive substances
范一雷, 赵森, 杨奕轩, 柯星, 徐雨, 陈显鑫. 基于GC-Q TOF MS和LC-Q Orbitrap MS的依托咪酯及其类似物质谱裂解规律研究*. 药物分析杂志, 2025 , 45 (1) : 116 -124 . DOI: 10.16155/j.0254-1793.2024-0289
Yi-lei FAN, Sen ZHAO, Yi-xuan YANG, Xing KE, Yu XU, Xian-xin CHEN. Fragmentation patterns of etomidate analogues based on GC-Q TOF MS and LC-Q Orbitrap MS[J]. Chinese Journal of Pharmaceutical Analysis, 2025 , 45 (1) : 116 -124 . DOI: 10.16155/j.0254-1793.2024-0289
依托咪酯是一类非巴比妥类静脉短效催眠药,具有起效时间短,维持时间短,药理活性高及循环稳定等多种优势,自1974年以来一直作为静脉麻醉剂使用,广泛应用于全麻诱导及短时手术麻醉[1-3]。根据《2021年中国毒情形势报告》,我国部分地区已有将依托咪酯作为毒品替代物吸食的情况[4]。随着我国禁毒打击力度不断加大,传统毒品的制造、贩卖及吸食均受到极大的打压,依托咪酯作为毒品替代物的滥用情况日益加剧。一些不法分子利用依托咪酯的麻醉效果,将其添加进电子烟中进行销售。吸食依托咪酯后,会出现一系列不良反应,包括颤抖、头晕,甚至产生幻觉等严重精神障碍。长期或过量吸食依托咪酯可能会对脑部神经造成不可逆的损害,严重影响身体健康[5-6]。为应对依托咪酯滥用和非法制售所造成的危害,2023年9月6日,国家药品监督管理局、公安部、国家卫生健康委员联合发文,调整麻醉药品和精神药品目录,将依托咪酯(在中国境内批准上市的含依托咪酯的药品制剂除外)列入第二类精神药品目录。
自依托咪酯列管以来,依托咪酯的滥用情况受到有效遏制。但与此同时,一些通过对依托咪酯化学结构的细微修饰改造而成的类似物(图1),如:1-(1-苯基乙基)-1H-咪唑-5-羧酸甲酯(美托咪酯)、1-(1-苯基乙基)-1H-咪唑-5-羧酸丙酯(丙帕酯)、1-(1-苯基乙基)-1H-咪唑-5-羧酸异丙酯(异丙帕酯),在躲避法律法规的同时也保留了其药理活性,有极大的滥用风险隐患。这类物质往往具有结构相似、管制不完善等特点,已经引起了广泛的关注。目前,主要的检测方法包括红外光谱法、拉曼光谱法、气相色谱质谱和液相色谱质谱法、核磁共振波谱法等[6-11]。红外光谱法和拉曼光谱法适用于纯度较高化合物的检测,而依托咪酯及其类似物主要以混入电子烟等产品进行销售和滥用。刘雪燕等[11]建立了缴获可疑固体和电子烟油样品中依托咪酯的定量核磁共振氢谱方法,但核磁共振波谱仪可及性有限。色谱-质谱联用仪由于其具有高特异性和灵敏性,普遍存在于法庭科学实验室,并一直被作为检测不同基质中痕量化合物的首选技术[12-16],获得的新精神活性物质质谱碎裂规律,有助于在法庭科学实验室中新精神活性物质的快速检测与鉴定。
因此,本文采用气相色谱-四极杆飞行时间质谱(GC-Q TOF MS)联用技术和液相色谱-静电场轨道阱质谱(LC-Q Orbitrap MS)技术分析研究依托咪酯及其类似物的质谱特征及裂解规律,对于法庭科学实验室在案件工作中鉴定该类物质具有十分重要的意义。
Agilent 8890-7250 气相色谱质谱联用仪(GCEI-Q TOF MS,安捷伦科技有限公司);Dionex Ultimate 3000液相色谱仪,Thermo Q Extractive四极杆-静电场轨道阱高分辨质谱仪,Xcalibur 4.0工作站(LCESI-Q Orbitrap/MS;赛默飞公司)。
1-(1-苯基乙基)-1H-咪唑-5-羧酸甲酯(美托咪酯,批号030007095OT09320231103)、1-(1-苯基乙基)-1H-咪唑-5-羧酸乙酯(依托咪酯,批号028008009OT07120230814)、1-(1-苯基乙基)-1H-咪唑-5-羧酸丙酯(丙帕酯,批号028008065OT099 20240131)、1-(1-苯基乙基)-1H-咪唑-5-羧酸异丙酯(异丙帕酯,批号024008062OT10020240228)对照品(上海原思标物公司);甲醇和乙腈(HPLC级,Merck公司);甲酸(HPLC级,ROE Scientific INC公司)。试验中所用含依托咪酯类似物的缴获样品由公安部门提供。
采用安捷伦DB-5MS石英毛细管柱(30 m×0.25 mm×0.25 μm);柱温程序:起始温度140 ℃,保持3 min,以20 ℃·min-1升至320 ℃,保持13 min;进样口温度280 ℃;He为载气;流速1.0 mL·min-1;分流进样,分流比20:1;进样量1 μL。
采用EI离子源,电子能量70 eV,传输线温度250 ℃,离子源温度230 ℃,质量范围m/z 35~500,扫描方式为全扫模式(SCAN),溶剂延迟2 min。
采用Waters T3(100 mm×2.1 mm, 1.8 μm)色谱柱,以0.1%甲酸水溶液(A)-乙腈溶液(B)为流动相,梯度洗脱(0~3 min,2%B;3~15 min,2%B→100%B;15~17 min,100%B;17~17.5 min,100%B→2%B;17.5~20 min,2%B),柱温35 ℃,流速0.3 mL·min-1,进样量1 µL。
采用ESI+电离源,喷射电压3 500 V,碰撞气N2,雾化温度350 ℃,雾化气压力0.7 MPa,辅助气压力0.7 MPa,毛细管温度350 ℃。采用Full MS-ddMS2扫描模式采集数据;全扫描数据采集参数,Full MS分辨率70 000,最大注射时间(maximum IT)100 ms,扫描范围m/z 60~900;二级质谱数据采集参数,分辨率17 500,碰撞能量为35 eV。
精密称取依托咪酯及其类似物对照品适量,用甲醇配制成每1 mL含各对照品10 mg的单一对照品溶液,即得。
精密量取烟油100 μL,加入甲醇900 μL,涡旋混匀,超声(500 W,40 kHz)5 min,滤过,滤液作为供试品溶液。
依托咪酯及其类似物的GC-EI Q TOF MS的提取离子流图见图2。依托咪酯、美托咪酯、丙帕酯和异丙帕酯基本实现了基线分离。依托咪酯及其类似物的EI质谱图以及主要碎片离子分别见图3表1
4个物质的裂解途径具有高度的相似性,依托咪酯及其类似物均存在分子离子峰。并且分子离子A经N游离基中心诱导的i断裂生成碎片离子B(m/z 105),且碎片离子B的丰度最强,为基峰。碎片离子B进一步发生α断裂并失去一分子C2H4生成碎片离子C(m/z 77)。图4为依托咪酯及其类似物的EI源质谱裂解规律。其中,异丙帕酯的碎片离子m/z 258可通过麦氏重排并失去一分子C3H6生成特征碎片离子(m/z 216)[13]。而美托咪酯因不具有γH,无法完成麦氏重排,无法生成相应的特征碎片离子。此外,相较于依托咪酯和丙帕酯,异丙帕酯的异丙基具备6个γH,更易发生H迁移,同时酯键断裂形成双键时具备2个成键位置,对于中性分子的形成和离去更为有利,易生成特征碎片离子m/z 216。
依托咪酯及其类似物的LC-ESI Q Orbitrap MS的提取离子流图见图5。依托咪酯、美托咪酯、丙帕酯和异丙帕酯在图谱中也基本实现了基线分离。依托咪酯及其类似物的ESI-MS/MS质谱图以及主要碎片离子分别见图6表2。依托咪酯、美托咪酯、丙帕酯和异丙帕酯的ESI-MS/MS的碎裂途径基本一致。[M+H]+离子通过碳氮键的断裂并失去一分子C8H8生成碎片离子A,进一步发生键断裂并失去一分子R1生成碎片离子B(m/z 113)。碎片离子B失去一分子H2O生成碎片离子D(m/z 95)。[M+H]+离子另一条裂解路径是经碳氮键的断裂生成碎片离子C(m/z 105)。图7为依托咪酯及其类似物的ESI源质谱裂解规律。
高分辨质谱显示可疑物质的元素组成为C13H14N2O2图8为电子烟油中可疑物质的GC-Q TOF MS和LC-Q Orbitrap MS总离子流图及其质谱图。在EI-MS模式下,分子离子(m/z 230.105 8)经N游离基中心诱导的i断裂生成碎片离子(m/z 105.071 9),进一步发生α断裂并失去一分子C2H4生成碎片离子(m/z 77.038 7)。在ESI-MS/MS正离子模式下,一级质谱图中(m/z 231.112 50)为[M+H]+离子。二级质谱显示[M+H]+离子通过碳氮键的断裂并失去一分子C8H8生成碎片离子(m/z 127.050 20),进一步发生键断裂并失去1个CH2生成碎片离子(m/z 113.035 15),接着失去一分子H2O生成碎片离子(m/z 95.024 45)。[M+H]+离子另一条裂解路径是经碳氮键的断裂生成碎片离子(m/z 105.070 19)。碎片离子(m/z 105.071 9、77.038 7、113.035 15、105.070 19以及95.024 45)与依托咪酯类似物的质谱特征碎片相一致,可推测该可疑物质为依托咪酯类似物,且该可疑物质的元素组成为C13H14N2O2,相对依托咪酯少1个CH2。此外,通过ESI-MS/MS正离子模式下碎片离子(m/z 127.050 20)失去1个CH2生成碎片离子(m/z 113.035 15)的特征裂解途径,推测可疑物质的结构为1-(1-苯基乙基)-1H-咪唑-5-羧酸甲酯(美托咪酯)。图9为电子烟油中可疑物质的EI-MS和ESI-MS/MS质谱裂解途径。
采用JD/Y JY01.07-2024《疑似毒品中2-氟苯丙胺等388种麻醉药品和精神药品的定性检验 气相色谱-质谱法》对疑似物进行定性检验,该可疑物质的保留时间(8.302 min)与美托咪酯标准物质的保留时间(8.303 min)基本一致,相对误差为0.01 %。可疑物质与美托咪酯标准物质具有相同的特征离子(m/z 230、105和77),且各离子丰度比的最大允许相对偏差范围不超过标准规定,证明该可疑物质为美托咪酯,与采用质谱裂解规律推断依托咪酯及其类似物的结果相一致。
采用GC-Q TOF MS和LC-Q Orbitrap MS对依托咪酯、美托咪酯、丙帕酯和异丙帕酯进行分析,从中发现依托咪酯及其类似物质谱裂解途径均在EI模式下,发生i断裂和α断裂生成共性碎片离子(m/z 105和m/z 77)。而在ESI正离子模式下,发生C-N和C-O断裂生成共性碎片离子(m/z 113、105和95),且因四者母核结构差异可以产生相应的特征碎片。本研究对依托咪酯及其类似物质谱裂解规律的总结,可为其快速鉴定提供依据。
  • *国家重点研发计划项目(2023YFC3303903-3)
  • 浙江省自然科学基金资助项目(LTGC23H230001; LTGC23B050003)
  • 毒品监测管控与禁毒关键技术公安部重点实验室开放基金资助项目(2022-KLDMC-06)
  • 全省毒品防控技术研究重点实验室,国家毒品实验室浙江分中心资助项目(NNLZRC-2024-005)
  • 上海市现场物证重点实验室开放课题基金资助项目(2024XCWZK11)
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doi: 10.16155/j.0254-1793.2024-0289
  • 接收时间:2024-04-30
  • 首发时间:2026-03-19
  • 出版时间:2025-01-31
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  • 收稿日期:2024-04-30
基金
*国家重点研发计划项目(2023YFC3303903-3)
浙江省自然科学基金资助项目(LTGC23H230001; LTGC23B050003)
毒品监测管控与禁毒关键技术公安部重点实验室开放基金资助项目(2022-KLDMC-06)
全省毒品防控技术研究重点实验室,国家毒品实验室浙江分中心资助项目(NNLZRC-2024-005)
上海市现场物证重点实验室开放课题基金资助项目(2024XCWZK11)
作者信息
    1. 浙江省毒品防控技术研究重点实验室 浙江警察学院,杭州310053
    2. 浙江省禁毒和毒情监测关键技术研究重点实验室 国家毒品实验室浙江分中心,杭州310053

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2种不同金属材料的力学参数

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Genus
种数
Number of
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Percentage of total
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鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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