Quick analysis method of chemical structure

A rapid analysis and chemical structure technology, applied in the field of chemical analysis, can solve problems such as increasing the difficulty of mass spectrum analysis, difficulty in analyzing unknown mass spectra, and small non-polar molecular weight of gas phase components

Active Publication Date: 2017-11-24
广州分子信息科技有限公司
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  • Abstract
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Problems solved by technology

However, there are still many difficulties in using mass spectrometry to analyze unknowns in mixtures, such as:
[0006] 1) Usually, the use of mass spectrometry to analyze the unknowns in the mixture requires the use of MS n Technology, that is, tandem mass spectrometry technology, and tandem mass spectrometry technology will bring a lot of information, many mass spectrometer ion fragments obtained in different collision energy segments are mixed together, which greatly interferes with the analysis of mass spectrometry, thus increasing the difficulty of mass spectrometry analysis; In addition, With the increase of the number of secondary mass spectra, more and more mass spectrum information, the greater the complexity, the analysis of its structure becomes more and more difficult
[0007] 2) Compared with liquid phase components, the structural analysis of gas phase components is actually very difficult
For the analysis and identification of unknown componen

Method used

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Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0076] Example 1: Rapid analysis of gas phase composition structure based on gas phase mass spectrometer

[0077] On an Agilent (Agilent) GC-CI-Q-TOF-MS instrument, the capillary chromatographic column used for separation in the GC instrument is detached from the GC, and then connected to a short capillary with no separation efficiency of only 3 meters long, And connect one end of the capillary to a 2ml sealed sample bottle (containing a liquid sample), and keep the capillary above the liquid level of the sample. The other end of the capillary is connected to the mass spectrometer. The vial and capillary are housed in the capillary lumen of the chromatograph. Set the temperature program of the GC, for example, from 2°C per minute, from 30°C to 200°C; and start mass spectrometry.

[0078] Using the temperature-raising program of the GC, the temperature of the liquid sample is slowly raised, and at the same time, the gasified sample is directly sucked into the mass spectromete...

Embodiment 2

[0081] Example 2: Rapid analysis of component structure based on liquid phase mass spectrometer

[0082] In this experiment, Thermo Fisher LC-Quadrupole-Orbitrap-MS was used. Dissolve an unknown substance in methanol solution to make a 10ug / mL solution, and put it into a bottle that usually contains solvents. The sample is slowly injected into the ESI source using a syringe pump. The injection rate is 0.1mL / min. The mass detection mode is ESI-.

[0083] Since the sample is slowly injected into the ESI source, it is possible to obtain MS 1 The mass spectrum of this MS 1 In the mass spectrogram, it can be concluded that the molecular ion of this unknown is m / z=440. For this MS 1 Choose different perturbation conditions to get a series of MS 2 peaks for analysis. On this instrument, select different CID energies (0 to 180eV) to obtain a series of MS 2 data. These MS 2 When the data are combined, a three-dimensional map can be obtained, that is, a two-dimensional mass sp...

Embodiment 3

[0091] Embodiment 3: Rapid analysis of component structure based on liquid phase mass spectrometer

[0092] On a Shimadzu LC-IT-TOF instrument, the liquid chromatography column used for separation in the LC instrument was short-circuited (by pass). Use the 10ug / mL solution prepared by dissolving the folic acid molecule in the previous example in methanol solution, and put it into a bottle that usually contains solvents, and pump it directly into the ESI source as the mobile phase without being separated, and the injection rate is 0.2mL / min. The mass detection mode is ESI-.

[0093] MS according to folic acid molecule 1 Molecular ion m / z / =440 is obtained in the spectrogram. On this instrument, the selected disturbance condition is the disturbance of the collision gas (collision gas) pressure: we set the collision gas pressure from 0 to 100%, with an interval of 0.5% continuous change, each change lasts 500 milliseconds, and finally a value containing 200 MS 2 The two-dimen...

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Abstract

The invention provides a quick analysis method of a chemical structure. The method comprises the following steps that a gas phase or liquid phase mixture is directly fed into a gas phase or liquid phase mass spectrometer; then, a primary mass spectrum of each ingredient in the mixture is obtained by a soft ionization method; then, parameters are changed so as to add one or a plurality of perturbation to obtain a two-dimensional mass spectrum; then, the two-dimensional mass spectrum is analyzed by a dynamic entropy minimum method; each independent ion and the corresponding dynamic process are found; next, the chemical formula of each independent ion is calculated by using high-resolution mass-to-charge ratio data of the independent ions, or the structure formula of each independent ion is determined by the comparison with the existing independent ion and dynamic database; further, the chemical formula or chemical structure of each ingredient in the mixture is determined. The method has the advantages that the demand on original samples is small; the samples do not need preprocessing; the operation is simple and convenient; the analysis result is accurate; the quick analysis on the structures of unknown substances and known substances in the mixture by the gas phase/liquid phase mass spectrometer is facilitated.

Description

technical field [0001] This application specifically relates to a method for rapid analysis of chemical structures, which is used to quickly discover the chemical formulas or chemical structures of various unknown and known components in a mixture, and belongs to the field of chemical analysis. Background technique [0002] Discovering the structure of unknown components in mixtures is a fascinating field with wide-ranging applications. For example, among various traditional Chinese medicine ingredients, many unknown ingredients are still unknown, and their medicinal value and commercial value are urgently needed to be developed. However, analyzing unknown components in mixtures can also be challenging. For example, nuclear magnetic resonance spectroscopy (NMR Spectroscopy) is a common technical means in the field of chemical analysis. Using NMR spectroscopy to analyze the structure of unknown substances can obtain its structure very accurately. However, using NMR spectros...

Claims

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Application Information

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IPC IPC(8): G01N27/62
CPCG01N27/62
Inventor 张华俊吕云波
Owner 广州分子信息科技有限公司
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