CN-121994902-A - EI mass spectrum-based phencyclidine and analogue structure analysis method thereof

CN121994902ACN 121994902 ACN121994902 ACN 121994902ACN-121994902-A

Abstract

The invention relates to the field of molecular structure mass spectrometry, in particular to a method for analyzing structures of phencyclidine and analogues thereof based on EI mass spectrometry. The method comprises the steps of obtaining a characteristic ion sequence in an EI mass spectrum mode of a suspicious object, judging whether the characteristic ion sequence accords with conditions of phencyclidine and analogues thereof, if so, turning to step S30, if not, judging that the suspicious object is not phencyclidine and analogues thereof, ending analysis, judging structures of pyrrolidine and piperidine in the suspicious object according to characteristic ion M6, judging structures of thiophene rings and benzene rings in the suspicious object according to characteristic ion M5, if the suspicious object has a benzene ring structure, turning to step S40, if not, ending analysis of a reduced compound structure, solving the equations (1) and (2) according to the characteristic ion sequence, obtaining results of x and y, wherein x represents CH 2 , y represents O, judging the structure of R in the suspicious object, and ending analysis.

Inventors

Meng Weining
KONG FANDONG
WU MINGXIA
LIANG SHUTING
ZHOU LIMAN
HUANG ZILUN
WAN YONG
PAN ZUXING

Assignees

广西壮族自治区公安厅禁毒情报技术中心

Dates

Publication Date: 20260508
Application Date: 20260129

Claims (10)

1. The structural analysis method of phencyclidine and analogues thereof based on EI mass spectrum is characterized by comprising the following steps: S10, acquiring a characteristic ion sequence of a suspicious object EI in a mass spectrum mode, wherein the molecular structure of phencyclidine and analogues thereof of the suspicious object is as follows: Or (b) ; S20, judging whether the characteristic ion sequence accords with the conditions of phencyclidine and analogues thereof, if so, turning to a step S30, otherwise, considering that the suspicious substance is not phencyclidine and analogues thereof, and ending analysis; s30, judging structures of pyrrolidine and piperidine in the suspicious object according to the characteristic ion M6, judging structures of a thiophene ring and a benzene ring in the suspicious object according to the characteristic ion M5, if the suspicious object has the benzene ring structure, turning to the step S40, otherwise, reducing the structure of the compound, and ending analysis; S40, solving equations (1) and (2) according to the characteristic ion sequence to obtain the results of x and y, wherein x in the formula represents CH 2 , and y represents O to judge the structure of R in the suspicious object; M3=158+14x+16y (1) M4=117+14x+16y (2); and (5) restoring the suspicious structure and ending the analysis.
2. The method for analyzing the structure of phencyclidine and its analogues according to claim 1, wherein the step S10 comprises: S101, identifying a high-mass charge ratio region M in a suspicious object; S102, comparing the generated characteristic ion sequences M1[ M-43], M2[ M-57], M3[ M- (M6+1) ], M4[ M-43- (M6-1) ], M5[91/97], and M6[70/84].
3. The structural analysis method of phencyclidine and its analogues according to claim 2, wherein the step S20 comprises: S201, judging whether the sequence M accords with a high-mass charge ratio region M and characteristic ions M1[ M-43], M2[ M-57], M3[ M- (M6+1) ], M4[ M-43- (M6-1) ], M5[91/97] and M6[70/84]; s202, if the sequence M is in accordance with the analysis result, the step S30 is switched to, and if the sequence M is not in accordance with the analysis result, the suspicious object is not phencyclidine or the analogues thereof, and the analysis is ended.
4. The method for analyzing the structure of phencyclidine and its analogues according to claim 3, wherein the step S30 comprises: If m6=70, n=0, the heterocyclic amine in the suspicious structure is pyrrolidine, and if m6=84, n=1, the heterocyclic amine in the suspicious structure is piperidine.
5. The method for analyzing the structure of phencyclidine and its analogues according to claim 4, wherein the step S30 further comprises: if m5=97, the suspicious structure contains a thiophene ring, and if m5=91, the suspicious structure contains a benzene ring.
6. The method for analyzing the structure of phencyclidine and its analogues according to claim 5, wherein the step S30 further comprises: if the compound has a benzene ring structure, the process proceeds to step S40, and if not, the compound structure is reduced and the analysis is completed.
7. The method for analyzing the structure of phencyclidine and its analogues according to claim 6, wherein the step S40 comprises: s401, solving equations (1) and (2) according to the characteristic ion sequence; M3=158+14x+16y (1) M4=117+14x+16y (2); S402, if x is less than 0 and y is less than 0, the suspicious substance is not phencyclidine or analogues thereof, and the analysis is finished; S403, restoring the suspicious structure according to the structure of R, and ending analysis.
8. The method for analyzing the structure of phencyclidine and its analogues according to claim 4, wherein the step S402 comprises: if x=0 and y=0, then R is-H; if x=0 and y=1 are solved, then R is-OH.
9. The method for resolving structures of phencyclidine and its analogues based on EI mass spectrometry of claim 4, wherein said step S402 further comprises: if x=1 and y=0, then R is-CH 3 ; If x=1 and y=1 are solved, then R is-OCH 3 .
10. The structural analysis method of phencyclidine and analogues thereof according to claim 1, wherein the characteristic ion sequence in the suspicious EI mass spectrum mode is obtained by gas chromatography-mass spectrometer.

Description

EI mass spectrum-based phencyclidine and analogue structure analysis method thereof Technical Field The invention relates to the field of molecular structure mass spectrometry, in particular to a method for analyzing structures of phencyclidine and analogues thereof based on EI mass spectrometry. Background Phencyclidine (PCP) is a central nervous system stimulant or dissociator that acts to modulate the action of the N-methyl-D-aspartate (NMDA) receptor in the brain and create a self-and environmentally-separated, free sensation in humans. Liu Cuimei et al studied mass spectrometry cleavage rules in Electron Ionization (EI) and electrospray-collision induced dissociation (ESI-CID) modes for a variety of novel psychoactive substances such as ketamine structural analogues and successfully applied to structural inference of real samples. Similar Xu Yu et al apply the EI-MS cleavage rules of novel etomidate analogues to analytical methods of this type of structure by computer language and computational formulas. The structural analogues of ketamine have obviously different electron distribution on the structure from phencyclidine and analogues thereof, and different cleavage pathways and characteristic ions. The cleavage pathway of phencyclidine and analogues thereof is rich and molecular ion peaks with high abundance exist, and the most obvious cleavage modes except for the cleavage modes are radical peaks generated by in-ring rearrangement cleavage. In addition, etomidate analogues have a common parent nucleus structure, and the technical scheme of the mass spectrum cleavage analysis method of the etomidate analogues does not involve confirmation of characteristic functional groups in the compounds, but distinguishes substituent groups through characteristic ions in the cleavage process. And different functional groups in the mother nucleus structure of phencyclidine and analogues thereof have different three-dimensional configurations, and the structure of the phencyclidine and analogues thereof needs more characteristic ions for confirmation. The modification of etomidate analogue structure is mainly phenyl substitution or tail alkyl chain extension, while the structure of phencyclidine and analogues thereof is mainly to modify the three-dimensional group on the whole amino group or aromatic group, and there is an essential difference in structural substitution change. The novel phencyclidine structural analogues have the characteristics of quick update, multiple types, lack of standard products and the like, so that the existing identification method cannot quickly identify the structures of the novel phencyclidine and analogues thereof. The structural identification method of phencyclidine and analogues thereof mainly comprises liquid chromatography-high resolution mass spectrometry, infrared spectrometry, raman spectrometry, nuclear magnetic resonance spectrometry and the like. But the spectrometry is suitable for detecting compounds with higher purity, is not suitable for detecting benzene ring stereodine with lower purity and analogues thereof, and the price of a liquid chromatograph-high resolution mass spectrometer and a nuclear magnetic resonance spectrometer is 3-5 times that of a conventional gas chromatograph-mass spectrometer, and the steps of complex pretreatment, instrument condition debugging, spectrogram analysis and the like are required in the analysis process, so that the use in a general laboratory is limited. In order to solve the technical problem, a structural analysis method of phencyclidine and analogues thereof based on EI mass spectrum is provided. Disclosure of Invention In order to solve the technical problems in the prior art, the invention provides a structural analysis method of phencyclidine and analogues thereof based on EI mass spectrum, and specifically provides a structural analysis method of phencyclidine and analogues thereof based on EI mass spectrum, and meanwhile, the invention also overcomes the dependence on a liquid chromatograph-high resolution mass spectrometer and a nuclear magnetic resonance spectrometer. EI mass spectrum characteristic ions of suspicious substances are obtained, a set of specific equations are designed through analyzing characteristic ion cleavage rules and internal relations in ion fragments of the suspicious substances, and the structure of the suspicious substances is deduced through calculation results. The invention has the characteristics of wide universality, high efficiency and low cost. In order to achieve the above object, the embodiment of the present invention provides the following technical solutions: In a first aspect, in one embodiment of the present invention, there is provided a method for structural resolution of phencyclidine and its analogues based on EI mass spectrometry, the method comprising the steps of: S10, acquiring a characteristic ion sequence of a suspicious object EI in a mass spectrum mode, wherein the molec