WO2017179147A1 - Procédé d'analyse d'isomères utilisant la spectrométrie de masse, et spectromètre de masse en tandem - Google Patents

Procédé d'analyse d'isomères utilisant la spectrométrie de masse, et spectromètre de masse en tandem Download PDF

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Publication number
WO2017179147A1
WO2017179147A1 PCT/JP2016/061876 JP2016061876W WO2017179147A1 WO 2017179147 A1 WO2017179147 A1 WO 2017179147A1 JP 2016061876 W JP2016061876 W JP 2016061876W WO 2017179147 A1 WO2017179147 A1 WO 2017179147A1
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mass
isomer
collision energy
unit
compound
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PCT/JP2016/061876
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English (en)
Japanese (ja)
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雄紀 坂本
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株式会社島津製作所
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Priority to PCT/JP2016/061876 priority Critical patent/WO2017179147A1/fr
Publication of WO2017179147A1 publication Critical patent/WO2017179147A1/fr

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    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N27/00—Investigating or analysing materials by the use of electric, electrochemical, or magnetic means
    • G01N27/62—Investigating or analysing materials by the use of electric, electrochemical, or magnetic means by investigating the ionisation of gases, e.g. aerosols; by investigating electric discharges, e.g. emission of cathode
    • G01N27/622—Ion mobility spectrometry
    • G01N27/623—Ion mobility spectrometry combined with mass spectrometry

Definitions

  • the isomers are roughly classified into structural isomers and stereoisomers.
  • Structural isomers often have very different chemical properties.
  • isomers with different main chains and isomers with different functional groups such as chain compounds, mass spectra and gas chromatograph tandems obtained by scanning measurement with a gas chromatograph mass spectrometer (GC-MS)
  • GC-MS gas chromatograph mass spectrometer
  • identification is possible by using a mass spectrum obtained by product ion scan measurement in a scanning mass spectrometer (GC-MS / MS).
  • the structural isomers are identified as follows, for example (see Patent Document 1).
  • Various components in the sample to be measured are separated by a gas chromatograph and introduced into a triple quadrupole mass spectrometer in which a quadrupole mass filter is arranged before and after the collision cell.
  • product ion scan measurement is repeated.
  • ions having a specific mass-to-charge ratio are selected by the quadrupole mass filter in the previous stage, and the selected ions are dissociated in the collision cell. Produces product ions.
  • the product ions are separated for each mass-to-charge ratio by a quadrupole mass filter at the subsequent stage and detected by an ion detector. Based on the detection signal, the data processing unit creates a mass spectrum in which the relative intensity with respect to the peak (base peak) in the mass-to-charge ratio at which the maximum signal intensity is obtained is the intensity of the peak in each mass-to-charge ratio.
  • Iu (m / z) is the relative intensity of the peak at the mass-to-charge ratio m / z on the mass spectrum for an unknown sample, and It (m / z) is on the mass spectrum of a specific compound registered in the library.
  • the isomers having different main chains and functional groups as described above since there is often a certain difference in the similarity SI between the isomers, it is relatively easy to identify the isomers.
  • NMR nuclear magnetic resonance apparatus
  • the present invention has been made to solve the above-mentioned problems, and the object of the present invention is to make it possible to easily identify regioisomers that have been difficult to identify using mass spectrometry. It is therefore an object of the present invention to provide an isomer analysis method capable of easily identifying isomers at low cost without preparing a standard sample, and a tandem mass spectrometer for the same.
  • An isomer analysis method made to solve the above problems is a tandem mass spectrometer capable of dissociating ions derived from a compound and performing mass analysis of product ions generated thereby.
  • An analysis method for identifying positional isomers of a given compound comprising: a) Product ion scan measurement in which one of the ion dissociation conditions is changed by a predetermined range within a range of values according to the target compound, and the mass-to-charge ratio according to the target compound is used as the mass-to-charge ratio of the precursor ion.
  • a tandem mass spectrometer which has been made to solve the above problems, is a mass spectrometer for carrying out the isomer analysis method according to the present invention, and ionizes a compound in a sample.
  • a tandem mass spectrometer comprising: a) While changing one of the ion dissociation conditions in the collision cell within a range of a value corresponding to the target compound with a predetermined width, the mass-to-charge ratio corresponding to the target compound was
  • An analysis control unit for controlling the operation of each unit so as to obtain a mass spectrum by performing a product ion scan measurement; b) For mass spectra for different ion dissociation condition values obtained under the control of the analysis control unit, the intensity ratio of specific peaks according to the target compound with respect to changes in the ion dissociation condition values Or a data processing unit that determines which of the plurality of positional isomers of the target compound is based on a change in at least one of the magnitude relationships of the strengths; It is characterized by having.
  • the tandem mass spectrometer used in the isomer analysis method according to the present invention or the tandem mass spectrometer according to the present invention is typically a quadrupole mass filter in both the former mass separator and the latter mass separator.
  • a triple quadrupole mass spectrometer, or a front mass separator is a quadrupole mass filter, and a rear quadrupole separator is a Q-TOF mass spectrometer which is a time-of-flight mass spectrometer.
  • the voltage applied to the inlet electrode of the collision cell or the like may be changed, and the collision energy is immediately switched by the change. Therefore, in order to collect necessary data in a short time, it is better to perform product ion scan measurement while changing the collision energy.
  • the fragment patterns differ slightly depending on the isomer, so the magnitude of the peak intensity at multiple specific mass-to-charge ratios is reversed or the relative intensity ratio is noticeable.
  • the value of the collision energy that changes varies depending on the isomer.
  • the collision energy value at which such a change occurs is affected by fluctuations in the collision gas pressure, etc., a plurality of specific mass-to-charge ratios as described above are obtained from a mass spectrum under a specific collision energy value. It is difficult to grasp the magnitude relationship of peak intensities and the difference in relative intensity ratio.
  • product ion scan measurement is performed while changing the collision energy within a predetermined range within a predetermined collision energy range corresponding to the target compound, for example, cresol. Since a plurality of mass spectra obtained by performing the above are utilized, even if the collision energy value at which the magnitude relationship of the peak intensity and the relative intensity ratio change at a plurality of specific mass-to-charge ratios change to some extent, It is possible to reliably determine the collision energy value at which the change occurs. And it becomes possible to determine an isomer based on the collision energy value.
  • the analysis control unit includes a condition determining unit that determines a range of collision energy to be changed and a change width thereof according to a target compound. For each compound in which positional isomers exist, it is possible to experimentally determine the range of collision energy and the range of change appropriate for identifying the positional isomers. By storing the information in the storage unit, the condition determination unit can easily obtain an appropriate collision energy range corresponding to the target compound and its change range from the storage unit.
  • the data processing unit is a collision in which a change that matches a criterion set in advance according to a target compound is generated based on a plurality of mass spectra for different collision energy values. It can be set as the structure which extracts an energy value and determines a positional isomer using the extracted energy value.
  • the “predetermined criterion” is, for example, a change in the magnitude relationship of peak intensities at a plurality of specific mass-to-charge ratios described above.
  • Such a determination criterion may be stored in the storage unit together with a collision energy range suitable for identifying the above-described positional isomers and a change width thereof.
  • the ionization unit preferably performs ionization by an electron ionization method.
  • the isomer analysis method and the tandem mass spectrometer it is possible to identify positional isomers that are difficult to identify from a peak pattern of a certain mass spectrum.
  • This identification eliminates the need for the user to prepare a standard sample in advance because the standard sample does not need to be analyzed in advance, which saves the labor of the standard sample and enables isomer analysis of compounds that are generally difficult to obtain. It becomes.
  • isomers can be easily identified at low cost.
  • FIG. 1 is a schematic configuration diagram of an embodiment of a GC-MS / MS system for carrying out an isomer identification method according to the present invention.
  • the conceptual diagram which shows an example of the setting range of the collision energy at the time of measuring in the GC-MS / MS system of a present Example.
  • the flowchart which shows the procedure of the isomer identification process in the GC-MS / MS system of a present Example. Explanatory drawing of the isomer identification processing method in the GC-MS / MS system of a present Example.
  • a triple quadrupole mass spectrometer which will be described later, is used as a tandem mass spectrometer for measuring a sample.
  • a Q-TOF mass spectrometer or the like can be used. Obviously, it may be used.
  • collision energy used for ion dissociation in a triple quadrupole mass spectrometer is called low energy CID, and the collision energy is in the range of several eV to several tens eV.
  • the unit of collision energy is eV.
  • the collision energy is determined by the acceleration voltage when ions are incident on the collision cell. Therefore, the collision energy is conventionally expressed by this acceleration voltage. . Therefore, in the following description, the collision energy is expressed by the value of the acceleration voltage.
  • FIG. 8 shows the collision energy of a precursor ion having a mass-to-charge ratio of 108 for isomers of ortho (o), meta (m), and para (p) positions of cresol, which is a typical example of aromatic disubstituted compounds.
  • This is an example of a mass spectrum obtained by performing product ion scan measurement by changing the measurement (hereinafter, the mass spectrum refers to a product ion spectrum).
  • the collision energy is set in three stages of 10V, 15V, and 20V. Comparing the patterns of the three mass spectra for each collision energy shows little difference in the observed mass-to-charge ratio of the ions and the relative intensity ratio of the peaks of the ions, from which the three isomers are identified. It is difficult.
  • FIGS. 5 to 7 are actual mass spectra of three isomers of cresol, which were collected by performing product ion scan measurement while changing the collision energy (CE) with a finer step width.
  • FIG. 5 is a mass spectrum in the range of CE: 21V to 27V.
  • CE 23V
  • CE 21 V
  • the p-cresol specificity as described above is difficult to grasp by looking at the mass spectrum at a certain collision energy as in the example shown in FIG. 8, but the value of the collision energy with a fine step width. It is possible to grasp by extracting the above-mentioned feature points from the mass spectrum collected while changing and capturing the change. Specifically, by obtaining a collision energy value with an intensity ratio exceeding 1 from the graph as shown in FIG.
  • the mode of ion dissociation is also affected by factors other than collision energy, such as the collision gas pressure in the collision cell and the type of gas.
  • the collision energy value that causes a specific change in the positional isomer as described above may fluctuate (fluctuate) due to such a variation in conditions or a difference in apparatus.
  • the collision energy value that causes a specific change in the positional isomer as described above may fluctuate (fluctuate) due to such a variation in conditions or a difference in apparatus.
  • the relative intensity ratio is about 30%, which is about twice as large. Yes.
  • no significant difference is seen in the relative intensity ratio with the collision energy far from the CE value.
  • the mass spectrum is collected while changing the collision energy with a fine step width in a predetermined collision energy range including CE: 28V to 29V, the relative intensity ratio is calculated, and the change is observed to detect o-cresol. It can be distinguished from the other two isomers.
  • FIG. 7 shows mass spectra of CE: 41V and 42V.
  • FIG. 1 is a schematic configuration diagram of the GC-MS / MS system of the present embodiment
  • FIG. 2 is a conceptual diagram showing an example of a collision energy setting range
  • FIG. 3 is an isomer identification process in the GC-MS / MS of the present embodiment.
  • FIG. 4 is an explanatory diagram of an isomer identification processing method in GC-MS / MS of this example.
  • the GC-MS / MS system of this embodiment includes a GC unit 1 and an MS / MS unit 2.
  • the GC unit 1 includes a sample vaporizing chamber 10 that vaporizes a small amount of sample, a column 12 that separates compounds in the sample in a time direction, and a column oven 11 that controls the temperature of the column 12.
  • the MS / MS unit 2 includes an ionization unit 21 that ionizes a compound by an electron ionization (EI) method in a chamber 20 that is evacuated by a vacuum pump (not shown), and a front quadrupole that includes four rod electrodes.
  • EI electron ionization
  • the control unit 4 to which the input unit 6 and the display unit 7 that are user interfaces are connected operates the power supply unit 5 that applies a predetermined voltage to each unit of the GC unit 1 and each unit of the MS / MS unit 2. Each has a function to control.
  • the control unit 4 includes an isomer identification time control unit 40 and a compound correspondence MS / MS condition storage unit 41 as characteristic blocks in the system of this embodiment.
  • the data processing unit 3 includes a spectrum data collection unit 30 that collects and stores data obtained by measurement, a compound database (DB) 32, and a compound DB 32 as characteristic blocks of the system of the present embodiment.
  • a compound identification unit 31 that identifies a target compound by using, an isomer identification information storage unit 34 that stores information for identifying an isomer of a predetermined compound, and an isomer identification information storage unit 34. And an isomer identification unit 33 for identifying an isomer by using the existing information.
  • mass spectra obtained by product ion scan measurement using a plurality of characteristic ion species as precursor ions are recorded in advance for various compounds.
  • control unit 4 and the data processing unit 3 may be embodied by executing a dedicated control / processing software installed in the computer using a personal computer as hardware. it can.
  • the input unit 6 is a keyboard or a pointing device (such as a mouse)
  • the display unit 7 is a display monitor.
  • the operation of the product ion scan measurement which is one of the MS / MS analyzes in the GC-MS / MS system of the present embodiment will be schematically described.
  • the sample liquid is vaporized in a short time, and the compound in the sample is sent into the column 12 on a carrier gas such as helium.
  • a carrier gas such as helium.
  • each compound in the sample reaches the outlet of the column 12 with a different delay.
  • the column oven 11 is heated according to a predetermined temperature profile.
  • the ionization unit 21 sequentially ionizes compounds in the gas supplied from the column 12 outlet. Since the ionization unit 21 is an EI ion source, a part of the compound bond is cleaved during ionization (that is, fragmentation occurs), and ions of various fragments derived from one compound are generated.
  • the power supply unit 5 applies a voltage that allows ions having a specific mass-to-charge ratio to pass through the rod electrodes of the front-stage quadrupole mass filter 22 and the rear-stage quadrupole mass filter 25. Apply. Thereby, ions having a specific mass-to-charge ratio among various ions derived from the compound pass through the front quadrupole mass filter 22 and are introduced into the collision cell 23. A collision gas is introduced into the collision cell 23, and the ions introduced into the collision cell 23 come into contact with the collision gas and are cleaved by collision-induced dissociation.
  • the analysis conditions such as the mass-to-charge ratio of the target precursor ion and the retention time range in which the corresponding compound is introduced into the MS / MS unit 2 are associated with the compound, and the MS / MS corresponding to the compound
  • the analysis conditions corresponding to the compound are read from the compound correspondence MS / MS condition storage unit 41, It is set in the isomer identification control unit 40.
  • the analysis conditions as described above can be checked by the user through experiments and registered in the storage unit 41. In general, however, the manufacturer who provides the system checks through experiments and the like when providing the system. Alternatively, it can be registered in the storage unit 41 at an appropriate time after the system is provided.
  • the isomer identification information storage unit 34 information necessary for identifying the isomer when the mass spectrum of the product ion scan measurement is acquired while the collision energy is changed with a fine step width as described above. (Hereinafter referred to as “isomer identification information”) is stored in association with the compound.
  • the isomer identification information includes index value calculation information for calculating an index value used for identifying the isomer, and determination conditions such as a threshold value and a range for determining the index value.
  • the determination of the collision energy value is index value calculation information, and the collision energy range in which it can be determined that the measurement target cresol is p-cresol is determined.
  • the determination condition may be determined with an appropriate margin in consideration of, for example, a change in collision gas pressure within a range in which isomers can be identified.
  • the analysis conditions corresponding to the compound are read from the compound correspondence MS / MS condition storage unit 41 and the isomer is read out.
  • the isomer identification information corresponding to the compound is read from the isomer identification information storage unit 34 and set in the isomer identification unit 33 (step S1).
  • the isomer identification control unit 40 changes the collision energy within the holding time range set as the analysis condition by the step width ⁇ CE set in order from the lower limit CEmin of the collision energy range. While reaching the upper limit CEmax (see FIG. 2), the product ion scan measurement is performed for each collision energy.
  • the spectrum data collection unit 30 acquires and stores mass spectrum data over a predetermined mass-to-charge ratio range for each product ion scan measurement (step S2). Thereby, a large number of mass spectrum data are obtained.
  • the compound identification unit 31 identifies the compound by collating the peak pattern of one or a plurality of mass spectra obtained with the peak pattern of the mass spectrum in the compound database 32 (step S3). This makes it possible to confirm whether the measured compound is indeed the measurement target compound.
  • the isomer cannot be determined here, for example, it is not clear which isomer is the compound to be measured, but it can only be confirmed as cresol.
  • the isomer identification unit 33 calculates an index value for identifying the isomer based on the index value calculation information from the mass spectra respectively obtained corresponding to different collision energies (step S4). Then, the isomer is determined by comparing the obtained index value with the determination condition (step S5), and the isomer identification result is output from the display unit 7 (step S6).
  • o-cresol and m-cresol can be determined according to different index values and determination conditions. Based on the determination results, it is determined which isomer is finally attributed. It may be. Of course, it may be judged that it is not assigned to any isomer.
  • the GC-MS / MS system was used on the assumption that the sample contains various compounds other than the measurement target compound for which isomers are to be identified. If there is, it is not necessary to separate the components in the GC unit 1, and the vaporized sample may be directly introduced into the MS / MS unit 2.

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Abstract

Dans la présente invention, des conditions de mesure telles que l'ion précurseur m/z, la plage d'énergie de collision (CE) et la largeur de l'étape de CE, sont déterminées en fonction du composé pour une identification d'isomère (S1). Des spectres de masse sont obtenus par une mesure de balayage d'ions de produit de l'échantillon cible tandis que la CE est modifiée conformément aux conditions (S2). Une valeur prescrite, telle que le rapport d'intensité de pic à un m/z spécifique, est déterminée à partir des spectres de masse obtenus, et un isomère est identifié par la comparaison de la variation de la valeur prescrite par rapport à la variation de la CE avec une référence prescrite (S3-S5). Par exemple, parmi les trois isomères de position du crésol, la relation de taille entre les intensités de pic lorsque m/z = 77 et m/z = 79 s'inverse dans une plage de valeurs de CE inférieure pour l'isomère p par rapport aux isomères m et o. En outre, l'augmentation de l'intensité du pic lorsque m/z = 89 par rapport à un pic de base dans la plage de CE = 28-29 V est plus prononcée pour l'isomère o que pour les isomères p et m. Ainsi, de multiples conditions telles que celles-ci sont évaluées de manière complète pour identifier l'isomère de position de l'échantillon cible.
PCT/JP2016/061876 2016-04-13 2016-04-13 Procédé d'analyse d'isomères utilisant la spectrométrie de masse, et spectromètre de masse en tandem WO2017179147A1 (fr)

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Publication number Priority date Publication date Assignee Title
CN112611798A (zh) * 2021-01-08 2021-04-06 中国计量科学研究院 一种同分异构体的在线质谱探测方法
CN113056670A (zh) * 2018-11-29 2021-06-29 英国质谱公司 通过离子迁移率谱法表征分子的方法
WO2022045142A1 (fr) * 2020-08-31 2022-03-03 株式会社島津製作所 Procédé d'analyse d'acylcarnitine et dispositif d'analyse d'acylcarnitine

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WO2013051148A1 (fr) * 2011-10-07 2013-04-11 株式会社島津製作所 Méthode et dispositif d'analyse de données d'analyse de masses
JP2015076338A (ja) * 2013-10-11 2015-04-20 株式会社島津製作所 タンデム四重極型質量分析装置

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Cited By (6)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN113056670A (zh) * 2018-11-29 2021-06-29 英国质谱公司 通过离子迁移率谱法表征分子的方法
WO2022045142A1 (fr) * 2020-08-31 2022-03-03 株式会社島津製作所 Procédé d'analyse d'acylcarnitine et dispositif d'analyse d'acylcarnitine
JPWO2022045142A1 (fr) * 2020-08-31 2022-03-03
JP7229501B2 (ja) 2020-08-31 2023-02-28 株式会社島津製作所 アシルカルニチン分析方法及びアシルカルニチン分析装置
CN112611798A (zh) * 2021-01-08 2021-04-06 中国计量科学研究院 一种同分异构体的在线质谱探测方法
CN112611798B (zh) * 2021-01-08 2023-08-15 中国计量科学研究院 一种同分异构体的在线质谱探测方法

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