# US 2019/0317047 A1 · Chemical class compositions from collision cross-section fragment ions > Agents: this data is available as JSON from the patentgrep API and MCP server — see https://patentgrep.com/llms.txt - Number: US 2019/0317047 A1 - Document ID: US20190317047A1 - Status: Published application - Kind: A1 - Application number: 16/309,767 - Filed: 2017-06-30 - Published: 2019-10-17 - Earliest claimed: 2016-06-30 - Assignees: Waters Technologies Corporation - Applicants: Waters Technologies Corporation - Inventors: Giuseppe Astarita; Scott Geromanos - Web page: https://patentgrep.com/patent/US20190317047A1 ## CPC - G01N 27/623: combined with mass spectrometry - H01J 49/0027: {Methods for using particle spectrometers} - H01J 49/005: {by collision with gas, e.g. by introducing gas or by accelerating ions with an electric field} - G01N: INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES (measuring or testing apparatus or processes other than immunoassay, involving enzymes or microorganisms C12M, C12Q) - H01J: ELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS (spark-gaps H01T; electric arc lamps H05B31/00; particle accelerators H05H) ## Abstract The present disclosure generally relates to methods for determining chemical class compositions present in a sample using collision cross-section fragment ion values. ## Claims ### Claim 1 A method of using information obtained from collision cross-section (CCS) of fragment ion values to determine at least one chemical class composition of a sample, the method comprising: fragmenting the sample to generate a series of product ions; separating the product ions using ion-mobility mass spectrometry; obtaining CCS values of the product ions; and matching or correlating the CCS values of the product ions to pre-determined values. ### Claim 2 (depends on 1) The method of claim 1, wherein the ion mobility mass spectrometry comprises the step of performing drift-tube ion mobility spectrometry, travelling-wave ion mobility spectrometry, or differential mobility spectrometry. ### Claim 3 (depends on 1) The method of claim 1, wherein the ion mobility-mass spectrometry is operated in a data independent acquisition mode or data-dependent acquisition, or a combination thereof, wherein CCS of sample precursor ions are associated with CCS of product ions. ### Claim 4 (depends on 1) The method of claim 1, further comprising separating sample precursor ions by ion mobility mass spectrometry, fragmenting the precursor ions, and obtaining CCS values of the precursor ions; and calculating a hash mass comprising a composite value consisting of the precursor ion value m/z, the product ion value m/z, the precursor ion CCS value, and the product ion CCS value. ### Claim 5 (depends on 1) The method of claim 1, wherein the sample is fragmented in source. ### Claim 6 (depends on 1) The method of claim 1, wherein fragmentation is induced by tandem mass spectrometry (MS/MS), including collision induced dissociation (CID), electron transfer dissociation (ETD), electron impact, ultraviolet photoionization, ozonolysis, or similar fragmentation tools. ### Claim 7 (depends on 1) The method of claim 1, wherein the ionization method is selected from electrospray ionization (ESI), matrix assisted laser desorption ionization (MALDI) or ambient ionization tools, including laser ablation electrospray ionization (LAESI), desorption electrospray ionization (DESI), and rapid evaporative ionization mass spectrometry (REIMS). ### Claim 8 (depends on 1) The method of claim 1, further comprising the step of separating the chemical classes prior to the separation of ions. ### Claim 9 (depends on 1) The method of claim 1, further comprising the step of separating the chemical classes using chromatography prior to the separation of ions. ### Claim 10 (depends on 1) The method of claim 1, further comprising the step of separating the chemical classes using ion mobility prior to the separation of ions. ### Claim 11 (depends on 1) The method of claim 1, further comprising the step of separating the chemical classes prior to the separation of ions using liquid chromatography, supercritical fluid chromatography or gas chromatography. ### Claim 12 (depends on 1) The method of claim 1, wherein the sample is a biological sample. ### Claim 13 (depends on 1) The method of claim 1, wherein the sample is a biofluid, tissue section or a cell culture. ### Claim 14 (depends on 1) The method of claim 1, further comprising obtaining at least one ion property selected from m/z ratio, elution position, intensity distribution, charge, and CCS value of sample precursor ions; obtaining at least one ion property selected from m/z ratio, elution position, intensity distribution, and charge of the product ions; correlating the at least one ion property of the precursor ions with the corresponding at least one ion property of the parent ions; and matching or correlating the at least one ion property of both the precursor and parent ions to pre-determined values. of the product ions to pre-determined values. ### Claim 15 (depends on 4) The method of claim 4, wherein a first data channel is collected based on separating the precursor ions by ion mobility mass spectrometry, fragmenting the precursor ions, and obtaining CCS values of the precursor ions, and a second data channel is collected based on fragmenting the precursor ions, separating the precursor and product ions by ion mobility mass spectrometry, and obtaining CCS values of the product ions. ### Claim 16 (depends on 15) The method of claim 15, wherein the first data channel and the second data channel are collecting data simultaneously. ### Claim 17 A method of using information obtained from collision cross-section (CCS) of fragment ion values to determine at least one chemical class composition of a sample, the method comprising: separating sample precursor ions by ion-mobility mass spectrometry, fragmenting the precursor ions, and obtaining CCS values of the precursor ions; fragmenting sample precursor ions to generate a series of product ions, separating the product ions using ion-mobility mass spectrometry, and obtaining CCS values of the product ions; calculating a hash mass comprising a composite value consisting of a m/z value of the precursor ion, a m/z value of the product ion, the precursor ion CCS value and the product ion CCS value; and matching or correlating the hash mass to pre-determined values to determine the at least one chemical class composition of the sample.