WO2006049064A1 - 質量分析方法 - Google Patents
質量分析方法 Download PDFInfo
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- WO2006049064A1 WO2006049064A1 PCT/JP2005/019728 JP2005019728W WO2006049064A1 WO 2006049064 A1 WO2006049064 A1 WO 2006049064A1 JP 2005019728 W JP2005019728 W JP 2005019728W WO 2006049064 A1 WO2006049064 A1 WO 2006049064A1
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- H—ELECTRICITY
- H01—ELECTRIC ELEMENTS
- H01J—ELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS
- H01J49/00—Particle spectrometers or separator tubes
- H01J49/004—Combinations of spectrometers, tandem spectrometers, e.g. MS/MS, MSn
- H01J49/0081—Tandem in time, i.e. using a single spectrometer
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- H—ELECTRICITY
- H01—ELECTRIC ELEMENTS
- H01J—ELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS
- H01J49/00—Particle spectrometers or separator tubes
- H01J49/0027—Methods for using particle spectrometers
Definitions
- the present invention relates to a mass spectrometry method using a mass spectrometer, and more specifically, a mass spectrometry method using a mass spectrometer capable of analyzing daughter ions generated by cleaving ions to be analyzed, In particular, it relates to a method for analyzing the composition and structure of molecules.
- MSZMS analysis For mass spectrometry using an ion trap mass spectrometer or the like, a technique called MSZMS analysis (tandem analysis) is known.
- MSZMS analysis first, ions having a specific mass number (mass Z charge) are selected from the analysis target as precursor ions (parent ions), and the selected precursor ions are then collided by CID (Collision Induced Dissociation: Cleavage is performed by collision-induced decomposition, and cleavage ions are generated. Then, by analyzing the mass of the daughter ions generated by cleavage, information on the mass and chemical structure of the target ions can be obtained.
- CID collision Induced Dissociation
- Patent Document 1 Japanese Patent Laid-Open No. 10-142196
- Patent Document 2 Japanese Patent Laid-Open No. 2001-249114
- the present invention has been made to solve the above-mentioned problems, and the object of the present invention is to facilitate such analysis particularly when analyzing the molecular structure and composition of a sample having a large molecular weight. Another object of the present invention is to provide a mass spectrometry method that can be performed accurately.
- the mass spectrometry method according to the first aspect of the present invention cleaves a parent ion derived from a sample to be analyzed into n ⁇ 1 (n ⁇ 3) stages.
- a candidate X deriving step for deriving a candidate X of a component corresponding to the parent ion based on the mass number of the parent ion obtained by MS 1 analysis without performing a cleavage operation
- a parent ion derived from a sample to be analyzed is cleaved in a ⁇ -1 ( ⁇ 2) stage,
- a mass spectrometry method for analyzing the molecular structure and composition of the sample using a mass spectrometer capable of MS 1 ⁇ pray that performs mass analysis of daughter ions generated by cleavage,
- MS m (l ⁇ m ⁇ n— 1) Based on the mass number of the parent ion or daughter ion obtained by analysis.
- candidate (Y + Z) creation step for creating a candidate (Y + Z) consisting of the candidate Y and candidate Z
- the third aspect of the present invention which has been made to solve the above-mentioned problem, generates a parent ion derived from the sample to be analyzed in the n ⁇ 1 (n ⁇ 2) stage and is generated by the cleavage.
- an analysis condition table creation step for creating an analysis condition table describing the maximum and minimum numbers of each atom that can be included in the parent ion;
- analysis condition revision step A for increasing the minimum number of atoms described in the above analysis condition table
- the analysis condition was revised in step A. It is characterized by using the minimum and maximum numbers of each atom described in the analysis condition table as analysis conditions when deriving the candidate X.
- the mass number of the parent ion derived from the target sample is measured without performing a cleavage operation as MS 1 analysis.
- the candidate X derivation step takes into account the mass accuracy of the mass spectrometer, the types of atoms that can be a component, the maximum number of conditions, etc., and the candidate X of the component (composition) of the parent ion (that is, the original sample). Give up. If the mass accuracy of the mass spectrometer is extremely high, candidate X of the parent ion component can be easily narrowed down. However, in many cases, there is no mass accuracy up to that point, so there are many candidate X.
- candidate Y of the daughter ion component is selected from the mass number of the daughter ion.
- the candidate Z derivation step determines the candidate Z for the desorbed ions by cleavage.
- candidate Y is refined using candidate Y and candidate ⁇ . If the number of candidate X for the parent ion is reduced to one or less than the predetermined number, the analysis is completed and the candidate X obtained is presented to the user.
- the candidate Z derivation step and the narrowing step may be executed, but as described above Since the possibility of narrowing down the candidate X is very small, there is virtually no point in executing it. Therefore, preferably, if the number of candidates Y in the candidate Y derivation step exceeds a predetermined value, In this case, increase the m without executing the candidate Z derivation step and the narrowing step.
- the mass spectrometric method according to the second aspect of the present invention provides a candidate Y that is a candidate composition of daughter ions and desorbed ions generated by cleaving the target ion once or a plurality of times.
- the present invention relates to a method for narrowing down the target ion composition candidate X using Z.
- a candidate X of a component corresponding to the ion is derived under the predetermined analysis conditions as described above.
- the target ion is a sample that is not cleaved! / ⁇
- the parent ion which may be a ion (parent ion) obtained by MS 1 analysis, is used once. Or it may be a daughter girl obtained by cleaving a plurality of times.
- the composition formula candidate Y is derived from the mass number of the daughter ions obtained by cleaving the target ion one or more times.
- the mass number difference of the ions before and after each one or more of the cleavage operations until obtaining the daughter ions from the target ions is obtained, and based on the mass number difference, Derived ion candidates Z are derived respectively.
- a candidate (Y + Z) is created by combining all composition candidates included in the candidate Y and all composition candidates included in the candidate Z in the candidate (Y + Z) creation step. Then, the candidate X is narrowed down by comparing the candidate (Y + Z) with the candidate X in the narrowing step.
- the mass analysis method according to the third aspect of the present invention narrows down the analysis conditions when estimating the composition of the parent ion, using the analysis results of the daughter ions and desorbed ions generated by the cleavage. .
- an analysis condition table describing the types of atoms that can be constituent elements of the parent ion and the maximum and minimum numbers of each atom is created.
- the target sample is subjected to MS n analysis including one or more cleavage operations to obtain a mass spectrum at each stage.
- the candidate Y derivation step the candidate Y of the composition formula of the component corresponding to the daughter ion is calculated from the mass number of the daughter ion obtained by MS m analysis (2 ⁇ m ⁇ n), and the candidate Z derivation step From this, the candidate Z of the desorbed ions due to cleavage is derived.
- the analysis condition table it is desirable to use the maximum number of each atom described in the analysis condition table as the analysis condition. Further, in order to estimate the composition of the desorbed ion candidate Z, the analysis condition table It is desirable to further narrow down the analysis conditions by subtracting the minimum number of each atom contained in the daughter ion candidate Y from the maximum number of each atom described. As a result, the number of desorbed ion candidates Z in the candidate Z derivation step can be reduced, and the analysis efficiency can be further improved.
- the analysis conditions in the candidate Y derivation step may be narrowed down using the analysis result in the candidate Z derivation step.
- the candidate Z derivation step is executed using the maximum number of atoms described in the analysis condition table as an analysis condition, and then the candidate Z is calculated from the maximum number of atoms described in the analysis condition table.
- the analysis conditions are narrowed down by reducing the minimum number of atoms in the desorbed ion candidate Z obtained in the derivation step. Thereafter, by executing the candidate Y derivation step using the analysis conditions, the number of daughter ion candidates Y in the candidate Y derivation step can be reduced.
- the minimum number of each element contained in the daughter ions and the minimum number of each element contained in the desorbed ions are clarified.
- the total number of atoms is the sum of the minimum number of elements contained in each of the daughter ions and desorbed ions obtained in the analysis. Therefore, in analysis condition revision step A, this value is recorded in the analysis condition table as the minimum number of atoms that can be included in the parent ion. As a result, the analysis conditions are narrowed down.
- the daughter ions and the precursor ions of the desorption ions are considered in consideration of the minimum and maximum numbers of each atom described in the revised analysis condition table.
- the number of precursor ion composition candidates X obtained can be limited by calculating the daughter ion or parent ion composition candidates in the MS m_1 analysis corresponding to. Therefore, according to the mass spectrometry method according to the third aspect of the present invention, it is possible to realize a composition analysis with higher efficiency and accuracy.
- FIG. 1 is a schematic configuration diagram of a mass spectrometer according to an embodiment of the present invention.
- FIG. 2 is a flowchart showing an example of a procedure of characteristic analysis processing operation using the mass spectrometer according to the present embodiment.
- FIG. 3 The first half of a flowchart showing another example of the procedure of the characteristic analysis processing operation using the mass spectrometer according to the present embodiment (steps S21 to S30).
- FIG. 5 is a schematic diagram showing a specific example of the analysis processing operation along the flowchart of FIG.
- FIG. 1 is a schematic configuration diagram of a mass spectrometer according to the present embodiment. Not shown in Fig. 1! Inside the vacuum chamber are an ion source 1, an ion trap 2, and a time-of-flight mass spectrometer (hereinafter referred to as TOFMS (Time Of Flight Mass Spectrometer)) 3. It is arranged.
- the ion trap 2 includes a ring electrode 21 and two end cap electrodes 22 and 23 facing each other. A high frequency high voltage is applied to the ring electrode 21 from the voltage generating unit 27, and an ion trapping space 24 is formed by a quadrupole electric field formed in a space surrounded by the ring electrode 21 and the pair of end cap electrodes 22 and 23. And trap ions there.
- an appropriate auxiliary AC voltage is applied to the end cap electrodes 22 and 23 from the voltage generator 27 according to the analysis mode at that time.
- CID gas can be introduced into the inside of the ion trap 2 from the gas supply source 28 in order to promote the cleavage of ions trapped in the ion trapping space 24.
- the operations of the ion source 1, TOFMS 3, voltage generation unit 27, gas supply source 28, and the like are controlled by a control unit 4 mainly composed of a CPU.
- the target sample is ionized into the ion source 1 and the generated ions are introduced into the ion trap 2 through the entrance 25.
- ions are once trapped in the ion trapping space 24 by the electric field formed by the ring electrode 21 and the end cap electrodes 22 and 23.
- CID gas is introduced into the inside of the ion trap 2 from the gas supply source 28, and ions are collided with molecules of the gas to promote ion cleavage.
- the voltage applied to the electrodes 21, 22 and 23 is changed, and an electric field is formed inside the ion trap 2 to discharge the ions. And release.
- Ions emitted from the ion trap 2 fly in the flight space 31 of the TOFMS 3 and reach the detector 32 with a flight time corresponding to the mass number.
- the detector 32 outputs a detection signal corresponding to the amount of ions that arrive sequentially.
- the data processing unit 5 receives this detection signal, creates a mass spectrum, and refers to the library stored in the database 6 based on the mass number of the peak appearing in the mass spectrum, while referring to the molecule of the target sample. An analysis process for estimating the structure and composition is executed.
- the mass spectrometer of the present embodiment has a great feature in such an analysis processing operation. Regarding this point, an example of the procedure of the analysis processing operation will be described first with reference to the flowchart of FIG.
- a normal mass analysis (MS 1 analysis) is performed without performing the cleavage operation inside the ion trap 2 ( Step Sl).
- MS 1 analysis mass analysis
- the ions generated in the ion source 1 are trapped inside the ion trap 2 and then introduced into the ion trap 2
- the ions are ejected through the outlet 26 at a predetermined timing, and mass analysis is performed by the TOFMS3.
- the mass number data is acquired (step S2).
- the data processor 5 creates a mass spectrum from this mass number data, appears in the mass spectrum, finds the peak of the ion (parent ion) derived from the target sample in the peak, and calculates the mass number P Is calculated (step S3).
- the data processing unit 5 refers to the database 6 and calculates a composition formula candidate X under a predetermined analysis condition with the mass number P force of the parent ion (step S4).
- the analysis conditions include, for example, the types of atoms (elements) that can be selected as constituent elements according to the type of target sample, the maximum number of atoms, mass accuracy of mass analysis, and the like. This analysis condition can limit the number of candidates to some extent. However, if the analysis conditions are too severe, the actual composition formula may leak candidate power, so the analysis conditions must be somewhat relaxed. Therefore, especially when the molecular weight of the target sample is large, the number of candidates based on the mass number of the parent ion is often too large.
- the analysis repetition frequency variable n is set to 2 and MS n analysis is executed (steps S5 and S6). That is, the same target sample as in the above MS 1 analysis is ionized by the ion source 1 and introduced into the ion trap 2.
- the daughter ions generated by the cleavage are mass analyzed with TOFMS3 (MS 2 analysis).
- MS 2 analysis mass number data of daughter ions can be obtained by MS 2 analysis, so the data processor 5 creates a mass spectrum based on this data, and the daughter ions in the peaks appearing in the mass spectrum. Find the peak and calculate its mass number d by n-1 (steps S7, S8).
- the daughter ion composition formula candidate Y is calculated from the daughter ion mass number d force nl under predetermined analysis conditions (step S9).
- the analysis conditions may be changed as appropriate, such as knowledge based on the results of analysis of force past, which is generally the same as that for the above-mentioned treatment for the parent ion.
- step SI 1 calculate the mass number difference f between the parent ion mass number P and the daughter ion mass number d, which is the result of MS 1 analysis and MS 2 analysis (step SI 1), and refer to database 6.
- Step S12 After that, according to a predetermined algorithm, the composition formula candidates Y and Z are narrowed down with respect to the parent ion using the composition formula candidates Y and Z (step S13), and the force focused on only one or less than a predetermined number of candidates is selected. It is determined whether or not (step S14).
- the predetermined number can be determined as appropriate, but in the sense of providing appropriate information to the user, it is at most about several, and usually two to three. If it is determined in step S14 that appropriate narrowing has been made, the result is output through a display screen (step S15).
- composition formula candidates included in the daughter ion candidate Y obtained in step S9 and all composition formula candidate powers included in each desorption ion candidate Z obtained in step S12. Create a possible combination and use it as a candidate (Y + Z).
- the candidate X is narrowed down by comparing the candidate (Y + Z) with the parent ion composition candidate X obtained in step S4, and selecting those that are included in both. As a result, even when a large number of composition candidates are included in the parent ion candidate X, it is possible to exclude candidates that are considered to be inappropriate in the combined force of the daughter ion candidate Y and the desorbed ion candidate Z. It is possible to show the composition formula candidate with high reliability to the user.
- the analysis target sample is subjected to MS 1 analysis without cleavage operation, MS 2 analysis and MS 3 analysis, and the components corresponding to V and parent ions based on the results (i.e., the original sample) ) Shows the analysis procedure for estimating the composition.
- the number of times of performing the cleavage operation may be arbitrarily determined by the user, or as in the case of the analysis processing operation described above, the cleavage is performed until the number Y of daughter ion composition formula candidates is less than a predetermined number. You may repeat the operation.
- the MS 1 spectrum, MS 2 spectrum, and MS 3 spectrum obtained in each analysis include lmax, 2max, and 3max peaks, respectively. Indicates the type of spectrum (number of cleavage stages) and a symbol using the peak number in each spectrum.
- the a-th peak in the MS 1 spectrum is p (a, 0,0)
- the b-th peak in the spectrum obtained by MS 2 analysis of the peak is p (a, b, 0)
- the c-th peak in the spectrum obtained by MS 3 analysis of the peak is expressed as p (a, b, c).
- the data processing unit 5 selects the peak p (a, 0,0) of the target ion (parent ion) from the peaks appearing in the MS 1 spectrum. Select (Step S21).
- step S22 it is determined whether MS 2 analysis has been performed on the peak. If MS 2 analysis has been performed, the peak force in the MS 2 spectrum is also determined according to a predetermined criterion (for example, For example, the peak p (a, b, 0) is selected according to the peak order and height (step S23). If MS 2 analysis has not been performed for p (a, 0,0), step S36 described later is executed.
- a predetermined criterion for example, For example, the peak p (a, b, 0) is selected according to the peak order and height (step S23). If MS 2 analysis has not been performed for p (a, 0,0), step S36 described later is executed.
- step S24 it is determined whether or not MS 3 analysis has been performed on p (a, b, 0) (step S24). If MS 3 analysis has been performed, the peak force in the MS 3 spectrum is predetermined. The peak p (a, b, c) is selected according to the criterion (step S25). If p (a, b, 0) has not been subjected to MS 3 analysis, step S31 described later is executed.
- a candidate Y for the composition formula of the daughter ions p (a, b, c) in the MS 3 analysis is calculated with reference to the database 6 based on the mass number (step S26). At this time, the analysis condition
- the minimum number of atoms of each element in the list that is, the number of atoms of each element at least included in the daughter ion p (a, b, c), Result (a, b, c). Expressed as min (etc). Note that etc indicates an arbitrary element.For example, the minimum number of carbon atoms C and hydrogen H contained in the ion corresponding to p (a, b, c) is Result (a, b, c) .minC , Re sult (a, b, c) .minH.
- the candidate Z is narrowed down in consideration of the maximum number of each atom and the mass accuracy as analysis conditions, but the maximum number of each atom can be found in the above table.
- the composition formula candidate X is derived (step S31).
- the result obtained here is expressed as Result (a, b, 0).
- step S32 the maximum number force of each atom that can be included in the parent ion described in the condition table T is also included in the candidate X obtained in step S31.
- step S28 the minimum number of each atom contained in the daughter ion Result (a, b, 0) and the minimum number of each atom contained in the desorbed ion DResult (a, b, 0 ) Is added to calculate TResult (a, b, 0) .min (etc) (step S33).
- TResult (a, 0,0) .max (etc) described in the analysis condition table T at the start of analysis and the above step 35 Based on the mass number of p (a, 0,0), where TResult (a, 0,0) .min (etc) described in the analysis condition table is the maximum and minimum number of each atom included in the candidate.
- a parent ion composition formula candidate X is derived (step S36). The result obtained here is expressed as Result (a, 0,0).
- step S37 based on Result (a, 0, 0) obtained in step S36, it is determined whether or not the composition estimation is performed again based on a predetermined criterion (step S37). For example, if the number of candidate X included in Result (a, 0,0) is greater than or equal to a predetermined number, the analysis is performed again, and when the number of candidate X falls below the predetermined number, or the analysis is repeated. Also, the analysis can be terminated when the number of candidate Xs does not change.
- step S37 When it is determined in step S37 that the analysis needs to be performed again, the Result (a, 0,0) force obtained in step S36 is also the minimum number of atoms included in the parent ion. And change the TResult (a, 0,0) .min (etc) and TResult (a, 0,0) .max (etc) described in the analysis condition table T to the above values. Thus, the process returns to step S22 and the processes of S22 to S36 are executed again. On the other hand, if it is determined in step S37 that the analysis need not be repeated any more, the composition formula candidate X obtained in S36 is determined in consideration of the isotope distribution, the nitrogen rule, and the like (step S38).
- the minimum number of atoms included in the precursor ions is determined using the analysis results of the daughter ions and desorption ions generated by the cleavage. Since the conditions for estimating the composition of the precursor ions can be narrowed down using the value, the number of candidates obtained by the composition calculation can be reduced. In addition, since the data of all peaks on the MS 2 spectrum and MS 3 spectrum are used to determine analysis conditions, more accurate analysis can be performed.
- the mass number difference f between the daughter ion mass number and the daughter ion mass number in MS n analysis is as shown in Fig. 5 m.
- Table 2 shows the composition formula candidates under the analysis conditions.
- Table 3 shows the candidates for the formula, and the number of candidates is greatly reduced to two.
- Table 4 shows the candidates for desorbed ions.
- composition formula N can be eliminated, and CO can be obtained as a reasonable result.
- step S10 if the predetermined value in step S10 is set to 2 or 3, for example, after MS 6 analysis is performed, YES is determined in step S10, and the mass number Differences f to f are calculated, and each candidate for desorbed ions is derived as described above. Symptoms in Figure 2
- Step D10 force that was not performed here was not set to YES, and the daughter ion composition candidate in MS n analysis was also used, and the consistency with the result obtained as described above was confirmed. By verifying whether or not it can be taken, it is possible to increase the reliability of the results or further refine the results.
- a composition formula candidate for a parent ion is obtained by using a combination of a composition formula candidate for a daughter ion and a composition formula candidate for a desorbed ion.
- the procedure for narrowing down will be described with a specific example.
- CF (P), CF (d), and CF (P-d) are the composition candidates of the parent ion, daughter ion, and desorption ion, respectively, and the daughter ion composition formula candidate CF (d) is desorbed.
- composition formula candidates that match the above-mentioned mass numbers P, d, and Pd are derived. At this time, the price
- composition formula candidates CF (P), CF (d), and CF (Pd) obtained as described above are as follows.
- composition formula is CH N O S, this can be determined as a candidate composition formula for the parent ion.
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2005
- 2005-10-26 WO PCT/JP2005/019728 patent/WO2006049064A1/ja active Application Filing
- 2005-10-26 US US11/718,365 patent/US7544931B2/en not_active Expired - Fee Related
- 2005-10-26 JP JP2006515409A patent/JP4324702B2/ja active Active
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JP2006317326A (ja) * | 2005-05-13 | 2006-11-24 | Hitachi High-Technologies Corp | 質量分析を用いた物質の同定方法 |
JP2007163212A (ja) * | 2005-12-12 | 2007-06-28 | Nara Institute Of Science & Technology | 分子式構築装置、分子式構築装置の制御方法、分子式構築制御プログラム、およびコンピュータ読み取り可能な記録媒体 |
US8026476B2 (en) | 2006-09-21 | 2011-09-27 | Shimadzu Corporation | Mass analyzing method |
JP4849128B2 (ja) * | 2006-09-21 | 2012-01-11 | 株式会社島津製作所 | 質量分析方法 |
JP2010506150A (ja) * | 2006-09-28 | 2010-02-25 | スミスズ ディテクション インコーポレイティド | マルチ検出器によるガス同定システム |
JP4811466B2 (ja) * | 2006-11-15 | 2011-11-09 | 株式会社島津製作所 | 質量分析方法及び質量分析装置 |
JP2012094252A (ja) * | 2010-10-25 | 2012-05-17 | Hitachi Ltd | 質量分析装置 |
WO2015033397A1 (ja) * | 2013-09-04 | 2015-03-12 | 株式会社島津製作所 | クロマトグラフ質量分析用データ処理装置 |
JP6065983B2 (ja) * | 2013-09-04 | 2017-01-25 | 株式会社島津製作所 | クロマトグラフ質量分析用データ処理装置 |
JPWO2015033397A1 (ja) * | 2013-09-04 | 2017-03-02 | 株式会社島津製作所 | クロマトグラフ質量分析用データ処理装置 |
US11145498B2 (en) | 2014-01-20 | 2021-10-12 | Shimadzu Corporation | Tandem mass spectrometry data processing system |
US10249480B2 (en) | 2014-01-20 | 2019-04-02 | Shimadzu Corporation | Tandem mass spectrometry data processing system |
JP2016170174A (ja) * | 2016-05-25 | 2016-09-23 | 株式会社島津製作所 | タンデム質量分析データ処理装置 |
JP2020201110A (ja) * | 2019-06-10 | 2020-12-17 | 日本電子株式会社 | 組成推定装置及び方法 |
EP3751597A1 (en) | 2019-06-10 | 2020-12-16 | Jeol Ltd. | Composition estimating apparatus and method |
JP7114527B2 (ja) | 2019-06-10 | 2022-08-08 | 日本電子株式会社 | 組成推定装置及び方法 |
US11513105B2 (en) | 2019-06-10 | 2022-11-29 | Jeol Ltd. | Composition estimating apparatus and method |
Also Published As
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JP4324702B2 (ja) | 2009-09-02 |
US20080121793A1 (en) | 2008-05-29 |
US7544931B2 (en) | 2009-06-09 |
JPWO2006049064A1 (ja) | 2008-05-29 |
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