通过气相色谱-质谱法(gas chromatography-mass spectrometry,GC-MS)发现一种可疑新型喹酮类物质,进一步利用超高效液相色谱-四极杆飞行时间质谱(ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry,UPLC-QTOF-MS)对甲喹酮、依他喹酮和未知化合物进行结构解析,最后采用核磁共振(nuclear magnetic resonance,NMR)进行验证,建立对可疑片剂中未知喹酮类物质的定性分析.对甲喹酮、依他喹酮和疑似喹酮类物质的UPLC-QTOF-MS谱图进行解析后,预测疑似喹酮类物质的结构式可能为 2-甲基-3-(2-甲氧苯基)-4-(3H)-喹唑酮[2-methyl-3-(2-methoxyphenyl)-4(3H)-quinazolinone],NMR 分析结果验证了该结构式,建议新喹酮类物质应命名为甲氧喹酮.
Identification of New Quinazolinone in Suspected Tablets
To study the qualitative analysis of unknown quinazolinone in suspected tablets without reference substance,the new compound discovered from a dubious package called"Huyouyou"seized by the police was tested with methaqualone standard materials and etaqualone standard materials by gas chromatography-mass spectrometry(GC-MS).The retention time of unknown compound is closed to methaqualone and etaqualone,and ion fragment m/z 235 existed both in spectrogram of methaqualone and the unknown compound.There were not any satisfying matching search results in NIST20s and new psychoactive substance(NPS)spectral library Cayman Spectral Library,and the unknown compound was suspected to be a new quinazolinone.Ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry(UPLC-QTOF-MS)was further used to analyze the structures of methaqualone standard materials,etaqualone standard materials and the suspected new quinazolinone.The first-grade fragment and second-grade fragment information of methaqualone standard materials and etaqualone standard materials were consistent to potentially lytic pathway.Possible molecular formula of the suspected new quinazolinone by software Formula Predictor as C16H14N2O2.According to the second-grade fragment information,the suspected new quinazolinone had a quinazolinone nucleus structure and an attached phenyl ring,but the molecular weight was 2 daltones larger than the etaqualone,suggesting a methyl moiety is replaced by oxygen.Chemical structure of the suspected new quinazolinone was predicted as 2-methyl-3-(2-methoxyphenyl)-4(3H)-quinazolinone.Nuclear magnetic resonance(NMR)was finally used to estimate the suspected molecular formula 2-methyl-3-(2-methoxyphenyl)-4(3H)-quinazolinone.1H-NMR and 13C-NMR data supported the location of the oxygen,the locations of the carbons and hydrogens were also estimated simultaneously.The chemical structure of the suspected new quinazolinone was finally verified by NMR,and the new quinazolinone was suggested to be named as methoxyqualone.
forensic toxicologymethoxyqualoneultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry(UPLC-QTOF-MS)new psychoactive substance
国家科技期刊平台
NSTL
万方数据
