WO2015104844A1

WO2015104844A1 - Mass-spectrometry-data processing method and mass-spectrometry-data processing device

Info

Publication number: WO2015104844A1
Application number: PCT/JP2014/050367
Authority: WO
Inventors: 雄太郎山村
Original assignee: 株式会社島津製作所
Priority date: 2014-01-10
Filing date: 2014-01-10
Publication date: 2015-07-16

Abstract

In this mass-spectrometry-data processing method, in which a mass spectrometer capable of MSⁿ analysis (n being an integer greater than or equal to 2) is used to perform MSⁿ analysis on an analyte compound, reference-compound information that is prepared in advance for a plurality of reference compounds and associates each reference compound with a set of mass/charge ratios corresponding respectively to a plurality of mass peaks in the mass spectrum of said reference compound is presented to the operator, said operator selects one or more of the reference compounds, and the ions corresponding to the set(s) of mass/charge ratios associated with the selected reference compound(s) are all set as excluded ions. If the set of mass/charge ratios corresponding to the peaks in the MS^k spectrum of the analyte compound does not include the sets of mass/charge ratios associated with the reference compounds, the aforementioned excluded ions are excluded from the mass peaks in the MS^k spectrum and a precursor ion is selected.

Description

Mass spectrometry data processing method and mass spectrometry data processing apparatus

The present invention relates to a data processing method and a data processing apparatus for processing mass spectrometry data obtained by a mass spectrometer capable of performing MS ⁿ analysis (n is an integer of 2 or more).

MS / MS analysis (also referred to as tandem analysis) is one of mass spectrometry techniques used to identify an analysis target compound in a sample. In general MS / MS (= MS ² ) analysis, first, among a plurality of mass peaks appearing in a mass spectrum (MS ¹ spectrum) obtained by MS analysis, ions corresponding to mass peaks having a large signal intensity are used as precursor ions. Sort out. Then, the selected precursor ions are cleaved by collision-induced dissociation (CID) to generate product ions having a mass-to-charge ratio smaller than that of the precursor ions. The mode of cleavage at this time depends on the structure of the compound to be analyzed. Therefore, MS ² spectra are collected by mass analysis of various product ions generated by cleavage, and the analysis target compound is identified by collating with a mass spectrum of a reference compound stored in advance in a database.

When the compound to be analyzed is a compound having a large molecular weight or a compound that is difficult to cleave, the precursor ion does not cleave to a product ion having a small mass-to-charge ratio in one CID, and MS ^{2 that} can be collated with the mass spectrum of the reference compound. Often a spectrum cannot be obtained. In such a case, analysis of MS ³ or higher is performed in which CID is repeated a plurality of times to generate and analyze product ions having a small mass-to-charge ratio.

Among mass spectrometers capable of performing MS ⁿ (n is an integer of 2 or more) analysis, 1 to 1 of MS ^k spectra obtained by analyzing an analysis target compound by MS ^k (k is an integer of 1 or more and less than n). A function (automatic MS ⁿ analysis) that automatically selects ions corresponding to a mass peak satisfying a predetermined selection condition (peak intensity is a predetermined value or more) from a plurality of mass peaks as a precursor ion and performs MS ^{k + 1} analysis. There is a device having a function).

However, even if the intensity of the mass peak is a predetermined value or more, the ion corresponding to the mass peak is a background ion (such as an ion generated from a mobile phase in a liquid chromatograph or an ion generated from a contaminating component). In some cases, information on the compound to be analyzed cannot be obtained even if MS ^{k + 1} analysis is performed using this as a precursor ion. Therefore, in a mass spectrometer having an automatic MS ⁿ analysis function, an analyzer can set background ions as excluded ions. When an analyst sets an excluded ion, an ion corresponding to the mass-to-charge ratio of the excluded ion is not selected as a precursor ion regardless of whether the mass peak satisfies the predetermined selection condition. Thereby, the mass spectrum with respect to the component contained in a sample can be collected efficiently (for example, patent documents 1).

JP 2008-298427 A

By the way, among the compounds contained in the sample, for unknown compounds, it is necessary to perform CID multiple times and collect MS ^{k + 1} spectra reflecting the structure of the compounds, but the mass spectra are already registered in the database. Many of the compounds (hereinafter referred to as “registered compounds”) can be identified by MS spectrum or MS ² spectrum, and the importance of MS ^{k + 1} spectrum is low. Therefore, it is desirable to set not only background ions but also ions generated from registered compounds as excluded ions and efficiently collect mass spectra regarding unknown compounds contained in the sample. However, thousands to tens of thousands of compounds are registered in the database, and many ions are generated from each compound. Therefore, the analyst cannot individually register all these ions, and there is a problem that it is difficult to efficiently collect mass spectra concerning unknown compounds.

The problem to be solved by the present invention is obtained by performing MS ^k analysis (k is an integer of 1 or more and less than n) by a mass spectrometer capable of performing MS ⁿ analysis (n is an integer of 2 or more). ^A mass spectrometry data processing method and apparatus capable of efficiently collecting a mass spectrum of an unknown compound when automatically selecting a precursor ion based on a ^k spectrum and performing MS ^{k + 1} analysis on the precursor ion. Is to provide.

The first aspect of the mass spectrometry data processing method according to the present invention, which has been made to solve the above-mentioned problems, is the use of a mass spectrometer capable of performing MS ⁿ analysis (n is an integer of 2 or more) of the compound to be analyzed. A mass spectrometry data processing method for automatically selecting a precursor ion based on an MS ^k spectrum obtained by performing MS ^k analysis (k is an integer of 1 or more and less than n), and performing MS ^{k + 1} analysis on the precursor ion. There,
a) presenting to the analyst reference compound information prepared in advance for a plurality of reference compounds, each of which is associated with a reference compound and a set of mass-to-charge ratios respectively corresponding to a plurality of mass peaks of the mass spectrum of the reference compound;
b) allowing an analyst to select one or more reference compounds from the plurality of reference compounds;
c) A plurality of ions corresponding to the set of mass to charge ratios associated with the selected one or more reference compounds are collectively set as excluded ions,
d) A precursor ion is selected by extracting a mass peak satisfying a predetermined selection condition from a plurality of mass peaks on the MS ^k spectrum, excluding a mass peak corresponding to the excluded ion.

In the mass spectrometry data processing method according to the first aspect, when an analyst designates a reference compound, ions corresponding to a set of mass-to-charge ratios associated with the reference compound are collectively set as excluded ions. Therefore, not only background ions but also many ions generated from registered compounds can be registered as excluded ions, and mass spectra concerning unknown compounds can be efficiently collected.
The predetermined selection condition may be, for example, that the intensity of mass peaks is equal to or greater than a predetermined value, or that a predetermined number of mass peaks are selected in descending order of intensity.

The second aspect of the mass spectrometry data processing method according to the present invention, which has been made to solve the above-mentioned problems, is the use of a mass spectrometer capable of performing MS ⁿ analysis (n is an integer of 2 or more) of the compound to be analyzed. A mass spectrometry data processing method for automatically selecting a precursor ion based on an MS ^k spectrum obtained by performing MS ^k analysis (k is an integer of 1 or more and less than n), and performing MS ^{k + 1} analysis on the precursor ion. There,
a) A set of mass-to-charge ratios respectively corresponding to a plurality of mass peaks of the MS ^k spectrum of the analysis target compound is created in advance for a plurality of reference compounds, and each corresponds to a plurality of mass peaks of the mass spectrum of the reference compound and the reference compound. The reference compound information matched with the mass-to-charge ratio pair to be matched,
b) determining whether the plurality of mass-to-charge ratio pairs of the analyte compound includes a mass-to-charge ratio pair associated with any of the plurality of reference compounds;
c) As a result of the determination, when the plurality of mass-to-charge ratio sets of the analysis target compound does not include any of the plurality of mass-to-charge ratio sets associated with each of the plurality of reference compounds, the MS ^A precursor ion is selected by extracting a mass peak satisfying a predetermined selection condition from a plurality of mass peaks on the ^k spectrum.

In the mass spectrometry data processing method according to the second aspect, the set of mass to charge ratios respectively corresponding to the plurality of mass peaks of the MS ^k spectrum of the analysis target compound includes the set of mass to charge ratios corresponding to the reference compound. If the mass spectrum of the reference compound does not exist, a precursor ion is selected and an MS ^{k + 1} spectrum is acquired. Therefore, it is possible to efficiently acquire a mass spectrum related to an unknown compound.
The conventionally used mass spectrum matching method takes time because the similarity is determined by comparing the position and intensity of each mass peak of the mass spectrum. Therefore, after acquiring the MS ⁿ spectrum, it was necessary to collate with the mass spectrum of the reference compound. On the other hand, in the method according to this aspect, the mass spectrum can be collated at high speed, so that the mass spectrum can be collated while proceeding with MS ⁿ analysis.

In particular, when an unknown compound is subjected to mass spectrometry using a chromatograph mass spectrometer, the time during which the analysis target compound separated from other compounds in time by the chromatograph is introduced into the mass spectrometer is limited. Therefore, there is a remarkable effect particularly in the automatic MS ⁿ analysis by the chromatograph mass spectrometer.

Further, the first aspect of the mass spectrometry data processing apparatus according to the present invention has a configuration capable of performing MS ⁿ analysis (n is an integer of 2 or more), and MS ^k analysis (k is 1 or more) of the analysis target compound. a mass spectrometric data processing apparatus that automatically selects a precursor ion based on an MS ^k spectrum obtained by performing an MS ^{k + 1} analysis on the precursor ion;
a) a storage unit that stores reference compound information that is created in advance for a plurality of reference compounds and that associates a reference compound and a set of mass-to-charge ratios respectively corresponding to a plurality of mass peaks of the mass spectrum of the reference compound;
b) a display to present the required information to the analyst;
c) a reference compound information presentation unit that presents the reference compound information on a screen of the display unit and allows an analyst to select one or more reference compounds;
d) an excluded ion setting unit that sets a plurality of mass-to-charge ratios respectively corresponding to the selected one or more reference compounds as excluded ions;
e) a precursor ion selection unit that selects a precursor ion by extracting a mass peak that satisfies a predetermined selection condition from a plurality of mass peaks on the MS ^k spectrum, excluding a mass peak corresponding to the excluded ion;
It is characterized by providing.

A second aspect of the mass spectrometry data processing apparatus according to the present invention, which has been made to solve the above problems, has a configuration capable of performing MS ⁿ analysis (n is an integer of 2 or more), and A mass spectrometry data processing apparatus that automatically selects a precursor ion based on an MS ^k spectrum obtained by performing MS ^k analysis (k is an integer of 1 or more and less than n) and performs MS ^{k + 1} analysis on the precursor ion. There,
a) a storage unit that stores reference compound information that is created in advance for a plurality of reference compounds and that associates a reference compound and a set of mass-to-charge ratios respectively corresponding to a plurality of mass peaks of the mass spectrum of the reference compound;
b) a mass-to-charge ratio matching unit that matches a set of mass-to-charge ratios respectively corresponding to a plurality of mass peaks of the MS ^k spectrum of the analysis target compound with the reference compound information;
c) As a result of the collation, when the plurality of mass-to-charge ratio sets of the analysis target compound include a set of mass-to-charge ratios associated with any of the plurality of reference compounds, the MS ^k spectrum A precursor ion selector that selects a precursor ion by extracting a mass peak satisfying a predetermined selection condition from the plurality of mass peaks;
It is characterized by providing.

By using the mass spectrometry data processing method or apparatus according to the present invention, a mass spectrum relating to an unknown compound can be efficiently obtained in MS ⁿ analysis.

BRIEF DESCRIPTION OF THE DRAWINGS The figure explaining the structure which combined one Example of the mass spectrometry data processing apparatus which concerns on this invention with the liquid chromatograph mass spectrometer. The flowchart explaining one Example of the mass spectrometry data processing method which concerns on this invention. The example of the reference compound selection screen shown to an analyst in a present Example. The figure explaining the measurement data acquired in a present Example. The figure explaining the mass spectrum for collation used in a present Example. The figure explaining the AND operation | movement of the mass spectrum for the collation of a sample, and the mass spectrum for the collation of a reference compound.

Hereinafter, an embodiment of a mass spectrometry data processing method and apparatus according to the present invention will be described with reference to the drawings. FIG. 1 is a diagram showing a configuration in which the mass spectrometry data processing apparatus of this embodiment is combined with a liquid chromatograph mass spectrometer.

The mass spectrometric data processing apparatus of this embodiment controls the operation of a liquid chromatograph mass spectrometer (LC / MS) configured by combining a liquid chromatograph part (not shown) and the mass spectroscope part 1 to control various kinds of samples in a sample. It is a device that performs mass analysis of components and processes data acquired thereby. Specifically, the data processing unit 4 described later corresponds to the mass spectrometry data processing apparatus in the present invention.

First, the mass spectrometer 1 of the liquid chromatograph mass spectrometer, whose operation is controlled by the mass spectrometry data processing apparatus of the present embodiment, will be described.
The mass spectrometer 1 removes an ESI (electrospray ionization) ion source 10 that ionizes a substance in a liquid sample whose components are separated by an LC column under atmospheric pressure, and a solvent mixed in the generated ion flow and ion A heated capillary tube 11 that guides ions into a vacuum chamber (not shown), an ion transport optical system 12 for converging ions to the subsequent stage, a three-dimensional quadrupole ion trap 13, and the ion trap 13 A time-of-flight mass analyzer (TOFMS) 14 that mass-separates various ions released from the time of flight, and a detector 15 that detects ions mass-separated by the TOFMS 14.

The detection signal from the detector 15 is input to the data processing unit 4 and converted into digital data by an A / D converter (not shown), and then predetermined data processing is executed. In addition to the storage unit 41, the data processing unit 4 includes functional blocks of a reference compound information presentation unit 42, an excluded ion setting unit 43, a mass-to-charge ratio matching unit 44, and a precursor ion selection unit 45. Moreover, it is comprised so that a predetermined | prescribed signal may be transmitted / received between the control part 5 which controls each part of a liquid chromatograph part and the mass spectrometry part 1. FIG. Furthermore, an input unit 6 and a display unit 7 as a user interface are connected to the data processing unit 4. The function of the data processing unit 4 can be realized by a personal computer equipped with dedicated control / processing software.

Although not shown, CID gas can be introduced into the ion trap 13 from the outside in accordance with an instruction from the control unit 5, and after selectively capturing ions having a specific mass-to-charge ratio in the ion trap 13, the CID gas Is introduced, and the captured ions are resonantly excited by a high-frequency electric field (this is referred to as “CID operation”) so that the ions collide with the CID gas and can be cleaved. Furthermore, by repeating the selection of ions and the CID operation, the ions can be cleaved into a plurality of stages, and fragment ions (fragment ions) having a small mass-to-charge ratio can be generated. That is, the mass spectrometer 1 is a mass spectrometer capable of MS ⁿ analysis.

The storage unit 41 stores a compound database. The compound database includes compound names, molecular weights, composition formulas, chemical structural formulas, and the like of various compounds. For example, PubChem managed by the National Center for Biotechnology Information in the United States can be used. Of course, the compound database 26 is not limited to this. In addition to those provided in general, the compound database 26 may be constructed by the user himself or a combination of an existing database and a user database. The compound database constructed by the user himself is created based on theoretical information regarding the molecular weight of various compounds. Specifically, compound molecular ions (including those with different valences and those with different polarities), fragment ions generated by cleavage of molecular ions, or adduct ions with water molecules added to them It is information created theoretically.

Next, the procedure of MS ⁿ analysis executed by the mass spectrometry data processing apparatus of the present embodiment will be described with reference to the flowchart of FIG.

When MS ⁿ analysis of the sample is indicated by the analyst, before starting the measurement by introducing a sample into LC / MS, the reference compound information presentation unit 42, the reference compounds which are registered in the compound database trout The spectrum is displayed on the display unit 7 and presented to the analyst (step S1, see FIG. 3). When one or more compounds are selected from the reference compound by the analyst, the excluded ion setting unit 43 collectively selects ions having a mass-to-charge ratio corresponding to each peak of the mass spectrum of the compound as excluded ions. Set (step S2). Conventionally, an analyst has to input mass-to-charge ratios individually and set exclusion ions one by one, but in this example, when an analyst selects a reference compound, it is associated with the compound. Ions are collectively set as excluded ions.

When step S2 is completed, a signal for instructing the start of measurement is transmitted to the control unit 5, a sample is introduced into the LC / MS under the control of the control unit 5, and mass spectrometry (MS ¹ analysis) is performed. (Step S3). Further, as will be described later, MS ² analysis to MS ⁿ analysis are further performed as necessary. Data obtained by these analyzes is stored in the storage unit 41.

In LC / MS, a total ion chromatogram as shown in FIG. 4 (a) is obtained, and within the elution time of the components in the sample, the MS ¹ spectrum and the figure as shown in FIG. 4 (b) are obtained. An MS ² spectrum as shown in 4 (c) is also obtained.

When the MS ¹ spectrum as shown in FIG. 4B is acquired, the mass-to-charge ratio collation unit 44 collates the mass peak of the spectrum with the mass spectrum of the reference compound registered in the compound database. This collation is performed as follows.

The mass-to-charge ratio matching unit 44 extracts position information (mass-to-charge ratio) of each peak of the acquired MS ¹ spectrum, and generates matching mass spectrum data having a constant value as shown in FIG. . Similarly, position information of each peak is extracted from the mass spectrum of the reference compound (step S4). Then, the matching mass spectrum data obtained from the sample and the matching mass spectrum data created for the reference compound are collated by an AND operation to determine whether or not they match (see FIG. 6). Conventionally, when comparing the mass spectrum obtained for a sample with the mass spectrum of the reference compound, the position information and intensity information of each peak of the mass spectrum are individually verified, and the similarity of the mass spectrum is obtained from the verification results for all peaks. It took a long time because it was determined to be matched / mismatched, and the spectrum could not be verified in parallel with the measurement. However, in the method of this example, the mass spectrum was verified at high speed, and the result was MS ⁿ Reflect in measurement.

In the above verification, if there is a mass spectrum of the reference compound that matches the mass spectrum obtained from the sample (YES in step S5), the analysis regarding the component being eluted is terminated. On the other hand, when there is no coincident spectrum (NO in step S5), the precursor ion selection unit 45 removes the mass peak corresponding to the previously set excluded ion from the mass peaks of the MS ¹ spectrum. A mass peak that satisfies the selection conditions is extracted, and ions corresponding to the mass peak are selected as precursor ions (step S6). The predetermined condition here is, for example, to have an intensity equal to or higher than a preset threshold. Other predetermined conditions may include selecting a preset number of mass peaks in descending order of intensity.

When a precursor ion is selected by the precursor ion selection unit 45, an MS ² spectrum is acquired under the control of the control unit 5 (step S3). Then, by comparing with the mass spectrum of the reference compound in the same procedure as described above, the coincidence / non-coincidence is determined. If the mass spectrum of the coincident reference compound does not exist (NO in step S5), a precursor ion is further selected. Repeat the process of acquiring the MS ³ spectrum. Then, when there is no precursor ion to be selected for the component under analysis, the mass analysis for the component is terminated, and when a new component is introduced from the liquid chromatograph, the mass analysis of the component is started. In the second and subsequent verifications, since a verification mass spectrum related to the reference compound already exists, the step of generating this is omitted, and a new verification mass spectrum is generated only from the mass spectrum obtained for the sample.

In the mass spectrometry data processing apparatus and method of this example, the MS ^k spectrum (k is an integer of 1 or more and less than n) obtained by measurement is compared with the mass spectrum of the reference compound to determine match / mismatch, Based on this, a precursor ion for acquiring the MS ^{k + 1} spectrum is selected. Therefore, a mass spectrum related to an unknown compound that is not registered in the compound database can be efficiently acquired.

The above-described embodiment is an example, and can be appropriately changed in accordance with the gist of the present invention. In the above-described embodiment, the configuration having the characteristics in both the setting of the excluded ion based on the reference compound and the comparison of the mass spectrum of the reference compound has been described, but only one of these may be used.
In the above embodiment, the case where a mass spectrum is acquired by a liquid chromatograph mass spectrometer has been described. However, mass spectrometry is similarly performed for MS ⁿ analysis using a gas chromatograph mass spectrometer or a mass spectrometer having no chromatograph. Data processing can be performed.
In the above embodiment, the AND operation is used in the comparison of the mass spectrum. However, the present invention is not limited to this. For example, various methods such as determining the match / mismatch by checking the list of mass-to-charge ratio information are used. Can be used.

DESCRIPTION OF SYMBOLS 1 ... Mass spectrometry part 10 ... Ion source 11 ... Heating capillary tube 12 ... Ion transport optical system 13 ... Ion trap 14 ... TOFMS
DESCRIPTION OF SYMBOLS 15 ... Detector 4 ... Data processing part 41 ... Memory | storage part 42 ... Reference compound information presentation part 43 ... Exclusion ion setting part 44 ... Mass to charge ratio collation part 45 ... Precursor ion selection part 5 ... Control part 6 ... Input part 7 ... Display Part

Claims

A precursor based on an MS k spectrum obtained by performing MS k analysis (k is an integer of 1 or more and less than n) of a compound to be analyzed by a mass spectrometer capable of performing MS n analysis (n is an integer of 2 or more). A mass spectrometry data processing method for automatically selecting ions and performing MS k + 1 analysis on the precursor ions comprising:
a) presenting to the analyst reference compound information prepared in advance for a plurality of reference compounds, each of which is associated with a reference compound and a set of mass-to-charge ratios respectively corresponding to a plurality of mass peaks of the mass spectrum of the reference compound;
b) allowing an analyst to select one or more reference compounds from the plurality of reference compounds;
c) A plurality of ions corresponding to the set of mass to charge ratios associated with the selected one or more reference compounds are collectively set as excluded ions,
d) Mass spectrometry data processing characterized by selecting a precursor ion by extracting a mass peak satisfying a predetermined selection condition from a plurality of mass peaks on the MS k spectrum, excluding a mass peak corresponding to the excluded ion Method.
A precursor based on an MS k spectrum obtained by performing MS k analysis (k is an integer of 1 or more and less than n) of a compound to be analyzed by a mass spectrometer capable of performing MS n analysis (n is an integer of 2 or more). A mass spectrometry data processing method for automatically selecting ions and performing MS k + 1 analysis on the precursor ions comprising:
a) A set of mass-to-charge ratios respectively corresponding to a plurality of mass peaks of the MS k spectrum of the analysis target compound is created in advance for a plurality of reference compounds, and each corresponds to a plurality of mass peaks of the mass spectrum of the reference compound and the reference compound. The reference compound information matched with the mass-to-charge ratio pair to be matched,
b) determining whether the plurality of mass-to-charge ratio pairs of the analyte compound includes a mass-to-charge ratio pair associated with any of the plurality of reference compounds;
c) As a result of the determination, when the plurality of mass-to-charge ratio sets of the analysis target compound does not include any of the plurality of mass-to-charge ratio sets associated with each of the plurality of reference compounds, the MS A mass spectrometric data processing method comprising: extracting a precursor peak satisfying a predetermined selection condition from a plurality of mass peaks on a k spectrum and selecting a precursor ion.
3. The mass spectrometry data processing method according to claim 1, wherein the reference compound information includes information theoretically created based on information on the molecular weight of the compound.
It has a configuration capable of performing MS n analysis (n is an integer of 2 or more), and is based on an MS k spectrum obtained by performing MS k analysis (k is an integer of 1 or more and less than n) of a target compound. A mass spectrometry data processing device that automatically selects ions and performs MS k + 1 analysis on the precursor ions,
a) a storage unit that stores reference compound information that is created in advance for a plurality of reference compounds and that associates a reference compound and a set of mass-to-charge ratios respectively corresponding to a plurality of mass peaks of the mass spectrum of the reference compound;
b) a display to present the required information to the analyst;
c) a reference compound information presentation unit that presents the reference compound information on a screen of the display unit and allows an analyst to select one or more reference compounds;
d) an excluded ion setting unit that sets a plurality of mass-to-charge ratios respectively corresponding to the selected one or more reference compounds as excluded ions;
e) a precursor ion selection unit that selects a precursor ion by extracting a mass peak that satisfies a predetermined selection condition from a plurality of mass peaks on the MS k spectrum, excluding a mass peak corresponding to the excluded ion;
A mass spectrometry data processing device comprising:
It has a configuration capable of performing MS n analysis (n is an integer of 2 or more), and is based on an MS k spectrum obtained by performing MS k analysis (k is an integer of 1 or more and less than n) of a target compound. A mass spectrometry data processing device that automatically selects ions and performs MS k + 1 analysis on the precursor ions,
a) a storage unit that stores reference compound information that is created in advance for a plurality of reference compounds and that associates a reference compound and a set of mass-to-charge ratios respectively corresponding to a plurality of mass peaks of the mass spectrum of the reference compound;
b) a mass-to-charge ratio matching unit that matches a set of mass-to-charge ratios respectively corresponding to a plurality of mass peaks of the MS k spectrum of the analysis target compound with the reference compound information;
c) As a result of the collation, when the plurality of mass-to-charge ratio pairs of the analysis target compound do not include the mass-to-charge ratio pair associated with any of the plurality of reference compounds, the MS k spectrum A precursor ion selector that selects a precursor ion by extracting a mass peak satisfying a predetermined selection condition from the plurality of mass peaks;
A mass spectrometry data processing device comprising: