COMPREHENSIVE SOLUTIONS AND TECHNICAL WORKFLOWS FOR THE ANALYSIS ON ENVIRONMENTAL POLLUTANTS

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1 CMPREHESIVE SLUTIS AD TECHICAL WRKFLWS FR THE AALYSIS EVIRMETAL PLLUTATS Jaume C. Morales MS Product Specialist Agilent Technologies December, 202

2 Introduction Traditional approach ew improvements for new problems Backflush for GCMS GCQTF t-mrm Qual/Quant approach Ion funnel Q-TF technology overview Software for compound identification and quantitation All Ions MS/MS MSC, MetID Mass Profiler Professional Example of QUAL/QUAT. Pharmaceuticals in surface water 2

3 Actual situation on the Enviro and Food analysis

4 Main concern: reduce impact of contaminants to population ff.control Labs Regulatory MRLs control Research Labs Manuf/Distribution Labs Surveillance and risk evaluation, emerging risks studies, (treatment, transport, new contaminants) Contract Labs Warranty regulatory MRLs control

5 Main concern: reduce impact of contaminants to population ff.control Labs Regulatory Target MRLs compounds control Research Labs Manuf/Distribution Labs Unknowns & Surveillance Untarget and risk evaluation, emerging risks studies, Target (treatment, compounds compounds transport, new contaminants) Contract Labs Warranty Target regulatory compounds MRLs control

6 Workflow: Screening Confirmation & Quantification S C Q Sampling GC/MS (MMI) SIM/Scan Final Report for Targets & Unknowns from S Deconvolution C Q If required Extraction GC/QQQ MRM for Targets S C Q LC/QQQ MRM for Targets S C Q If required LC/TF or QTF for Unknowns Identification by querying Exact Mass Data Base Clean-up Molecular Formula Generation C6 H9 P Cl C5 H25 P S Cl C8 H2 P Cl S Q 2 nd injection on MS/MS (QQQ or QTF) C

7 ptimal Workflow for Target analysis Quantification of all regulated compounds in one shot can compromise robustness and sensitivity of the system. Multiresidue methods can show limits depending on chromatography. A previous screening analysis, using identification techniques, allows to have a list of compounds which are present on the sample. Quantification of LY those compounds which were positive on the screening analysis is more robust, sensitive and reliable than trying to afford all regulated compounds at the same time. Screening Confirmation Quantification

8 ptimal Workflow for Target analysis GC/SQ LC/QQQ GC/QQQ LC/TF/QTF Screening Confirmation Cuantification

9 Workflow: Screening Confirmation & Quantification S C Q Sampling GC/MS (MMI) SIM/Scan Final Report for Targets & Unknowns from S Deconvolution C Q If required Extraction GC/QQQ MRM for Targets S C Q LC/QQQ MRM for Targets S C Q If required LC/TF or QTF for Unknowns Identification by querying Exact Mass Data Base Clean-up Molecular Formula Generation C6 H9 P Cl C5 H25 P S Cl C8 H2 P Cl S Q 2 nd injection on MS/MS (QQQ or QTF) C

10 Unknowns Analysis w TF systems TF TF Full Scan HR spectra acquisition x0 +ESI Scan (.89 min) Frag=50.0V 962_D_direkt C5 H S S CH H 0.8 HC HC CH Tiapride 0.8 ppm Counts (%) vs. Mass-to-Charge (m/z) QTF QTF Full Scan HR spectra acquisition HR MS/MS spectra acquisition : x0 +ESI Scan (.89 min) Frag=50.0V 962_D_direkt C5 H S Counts (%) vs. Mass-to-Charge (m/z) Tiapride 0.8 ppm

11 Unknowns Analysis w TF systems Scoring based on Monoisotopic mass (Diff in ppm) Isotopic Distribution (Diff in %) Isotope spacing (Diff in ppm) Analysis with LC/MS TF/QTF of Unknown compounds wants to iedentify these compounds through : Exact mass Isotopic distribution MS/MS spectrum (QTF) n top of that, Full Scan acquisition allows for retrospective analysis.

12 Workflow: Screening Confirmation & Quantification S C Q Sampling GC/MS (MMI) SIM/Scan Final Report for Targets & Unknowns from S Deconvolution C This has been traditional WRKFLW. Q If required Extraction GC/QQQ MRM for Targets AGILET S C Q LC/QQQ MRM for Targets Is introducing new IMPRVEMETS S C Q If required Clean-up LC/TF or QTF for Unknowns Hardware, Software & Tools Identification by querying Exact Mass Data Base to make it more reliable, easy, robust and sensitive Molecular Formula Generation C6 H9 P Cl C5 H25 P S Cl C8 H2 P Cl S Q 2 nd injection on MS/MS (QQQ or QTF) C

13 Workflow: Screening Confirmation & Quantification S C Q Sampling GC/MS (MMI) SIM/Scan Final Report for Targets & Unknowns from S Deconvolution C (+backflush) Q If required Extraction GC/QQQ MRM for Targets S C Q LC/QQQ MRM for Targets S C Q (+backflush) If required LC/TF or QTF for Unknowns Identification by querying Exact Mass Data Base Clean-up Molecular Formula Generation C6 H9 P Cl C5 H25 P S Cl C8 H2 P Cl S Q 2 nd injection on MS/MS (QQQ or QTF) C

14 Microflow Technology Backflush Configurations Constant Pressure with Post-column Backflush EPC Inlet 0 m HP-5ms UI Purged Ultimate Union MS/MS Flexibility to add GC detectors and scalable for shorter runtime! Constant Flow with Mid-column Backflush EPC Inlet 5 m HP-5ms UI Purged Ultimate Union 5 m HP-5ms UI Provides optimal performance and shortest cycle time!. MS/MS

15 Extract Analysis nce set, backflush timing will work for ALL high boilers. - heaviest compounds elute later It took additional min and column to 20 o C to remove these high boilers. Run stopped at 42 min and back flushed at 280 o C for 7 min Blank run after back flushing Column is clean min

16 Workflow: Screening Confirmation & Quantification S C Q Sampling GC/MS (MMI) SIM/Scan Final Report for Targets & Unknowns from S Deconvolution C (+backflush) Q If required Extraction GC/QQQ MRM for Targets S C Q LC/QQQ MRM for Targets S C Q (+backflush) If required Clean-up LC/TF or QTF for Unknowns GCMS? Identification by querying Exact Mass Data Base Molecular Formula Generation C6 H9 P Cl C5 H25 P S Cl C8 H2 P Cl S Q 2 nd injection on MS/MS (QQQ or QTF) C

17 Workflow: Screening Confirmation & Quantification S C Q Sampling GC/MS (MMI) SIM/Scan Final Report for Targets & Unknowns from S Deconvolution C (+backflush) Q If required Extraction GC/QQQ MRM for Targets S C Q LC/QQQ MRM for Targets S C Q (+backflush) If required LC/QTF or GC/QTF for Unknowns Identification by querying Exact Mass Data Base Clean-up GC/QTF Molecular Formula Generation C6 H9 P Cl C5 H25 P S Cl C8 H2 P Cl S Q 2 nd injection on MS/MS (QQQ or QTF) C

18 7200 GC-QTF A new analytical tool to solve complex analytical problems GC/Q-TF for Target, on-target and Unknowns: High Resolution, Accurate Mass and Fast Acquisition Rates MS and MS/MS

19 What is it? 7200 GC/Q-TF = Triple Quadrupole MS + = Quadrupole Time of Flight MS Time of Flight MS

20 The merging of two platforms Ion Mirror 7000 GC/MS QQQ based 6500 LC/MS Q-TF based Quad Mass Filter (Q) Ion Source Transfer optics Collision Cell Ion Pulser Ion Detector Turbo b Turbo a Turbo 2 Turbo

21 ew... Yet Totally Proven 4GHz ADC electronics enable a high sampling rate (2 Gbit/s) which improves the resolution, mass accuracy, and sensitivity for low-abundance samples. Dual gain amplifiers simultaneously process detector signals through both lowgain and high gain channels, extending the dynamic range to 0 5. Hot, quartz monolithic quadrupole analyzer and collision cell identical to the 7000 Quadrupole MS/MS ew Removable Ion Source includes repeller, ion volume, extraction lens and dual filaments Dual-stage ion mirror improves second-order time focusing for high mass resolution. Proprietary IVAR flight tube sealed in a vacuum-insulated shell eliminates thermal mass drift due to temperature changes to maintain excellent mass accuracy, 24/7. Added length improves mass resolution. Analog-to-digital (ADC) Detector: Unlike time-to-digital (TDC) detectors which record single ion events, ADC detection records multiple ion events, allowing very accurate mass assignments over a wide mass range and dynamic range of concentrations. ew Internal Reference Mass can be delivered to the source at a low and high concentration Two 00L/s t urbos pump the focusing optics and flight tube Split-flow turbo differentially pumps the ion source and quadrupole analyzer compartments Hexapole collision cell accelerates ion through the cell to enable faster generation of high-quality MS/MS spectra without cross-talk

22 Key Features of the Internal Reference Mass for routine 2ppm mass accuracy even in heavy matrix 2. Removable Ion Source for quick source cleaning, filament replacement and EI/CI swapping without breaking vacuum. Q-TF MS/MS: Chemical noise reduction. Selectivity. Structural information Method development 4. Software tools formula calculator

23 x TIC スキャンICA0.D GC/MS and LC/MS data analysis Differential analysis with Mass Profiler Professional CE-MS, LC/MS Sample prep Advanced workflow by MPP Detection Data Analysis Chtromatogram Mass Spectrum Component Extraction Create the component list Differential analysis using statistic method Feature extraction by MassHunter or AMDIS GC/MS カウント 対 測 定 時 間 (min) Sample prep MassHunter, MSD ChemStation Detection You can utilize the result of MPP in further data analysis in MassHunter and MSD ChemStation. Mass Profiler Professional 2

24 Agilent Multi-omics Workflow Separate & Detect Feature Finding Alignment & Statistics Identify Pathways Mass Profiler (MP) GC-QTF GC/MSD GC-QQQ MassHunter Qual Find by Chromatogram Deconvolution Mass Profiler Professional (MPP) ID Browser Pathway Architect LC-TF/QTF LC-QQQ MassHunter Qual MFE, Find by Formula, Find by Ion 24

25 Pathway Directed Experiment Creation Propose new experiments based on pathway analysis Re-examine acquired untargeted metabolomics data based on pathway analysis Design new experiments (metabolite, protein or genes) based on pathway results interpretation Build custom metabolite database Custom microarray or GS design PCDL earray Targeted MS/MS Spectrum Mill 25

26 Coffee extract has a much more complex matrix although LLE

27 EIC of 2-Formyl thiophene in Coffee extract at different extraction window

28 MS/MS Chemical oise Reduction (EI) When R and Accurate Are ot Enough (pg F in PFTBA Background) MS m/z : S/ MS/MS 272:222 26: S/ Matrix ions Analyte ions with minimal matrix ions Analyte ions

29 Summary of MS/MS Experiments Accurate mass measurement of molecular ion and fragments C 6 H 7 C 0 H 4 C 4 H 6 C 5 H 6 C 5 H 7 C 6 H 8 C 6 H 6 C 7 H 8 C 9 H 4 C 9 H C 0 H 5 C 4 H 5 09 C 6 H 7 22 C 7 H 8 6 C 9 H 4 48 C 0 H 4 MS 8 C 5 H 7 08 C 6 H 6 80 C 5 H 6 94 C 6 H 8 MS/MS 78 C 5 H 4 55 C H 5 5 C 4 H 5 4 C H 5 66 C 4 H 4 C 9 H

30 Summary of MS/MS Experiments Calculate possible empirical formulas C 6 H 7 C 0 H 4 C 4 H 6 C 5 H 6 C 5 H 7 C 6 H 8 C 6 H 6 C 7 H 8 C 9 H 4 C 9 H C 0 H 5 C 4 H 5 09 C 6 H 7 22 C 7 H 8 6 C 9 H 4 48 C 0 H 4 MS 8 C 5 H 7 08 C 6 H 6 80 C 5 H 6 94 C 6 H 8 MS/MS 78 C 5 H 4 55 C H 5 5 C 4 H 5 4 C H 5 66 C 4 H 4 C 9 H

31 Summary of MS/MS Experiments MS/MS on fragments + accurate mass to find empirical formulas C 6 H 7 C 0 H 4 H C 4 H 6 C 5 H 6 C 5 H 7 C 6 H 8 C 6 H 6 C 7 H 8 C 9 H 4 C 9 H C 0 H 5 C 4 H 5 09 C 6 H 7 22 C 7 H 8 6 C 9 H 4 48 C 0 H 4 MS 80 C 5 H 6 C 5 H 8 CH MS/MS 78 C 5 H 4 H 2 5 C 4 H 5 CH C 9 H

32 Summary of MS/MS Experiments MS/MS on other fragments C 6 H 7 C 0 H 4 C 4 H 6 C 5 H 6 C 5 H 7 C 6 H 8 C 6 H 6 C 7 H 8 C 9 H 4 C 9 H C 0 H 5 C 4 H 5 09 C 6 H 7 22 C 7 H 8 6 C 9 H 4 48 C 0 H 4 MS 8 C 5 H 7 08 C 6 H 6 80 C 5 H 6 94 C 6 H 8 MS/MS 78 C 5 H 4 55 C H 5 5 C 4 H 5 4 C H 5 66 C 4 H 4 C 9 H

33 Formula Calculator: formulas consistent with accurate mass and formula of parent molecule C 5 H 2 2 PS m/z =

34 MassHunter Tools for GC/Q-TF verlaid chromatograms for each deconvoluted compound found Compound mass spectrum with mass caliper tool displaying m/z difference between two ion fragments Molecular and fragment formula calculation results based on accurate mass of the ion

35 Workflow: Screening Confirmation & Quantification S C Q Sampling GC/MS (MMI) SIM/Scan Final Report for Targets & Unknowns from S Deconvolution C (+backflush) Q If required Extraction GC/QQQ MRM for Targets S C Q LC/QQQ MRM for Targets S C Q (+backflush) If required LC/QTF or GC/QTF for Unknowns Identification by querying Exact Mass Data Base Clean-up Molecular Formula Generation C6 H9 P Cl C5 H25 P S Cl C8 H2 P Cl S Q 2 nd injection on MS/MS (QQQ or QTF) C

36 Triggered MRM SCREEIG, QUATIFICATI & CFIRMATI 6

37 Triggered MRM (tmrm) Data Dependent : ~ Scan Specificity with MRM Speed and Sensitivity monitoring MRM per compound triggers up to 8 confirmation MRM of each of the detected compounds Quantification & Confirmation with MRM speed and sensitivity Secondary MRM Transitions are Triggered Threshold Very useful for massive quantification and confirmation with Triple Quadrupole Página 7

38 tmrm Product Ion Spectrum x x > 76 4 > 9 4 > 05 4 > 7 4 > x x x x > 2 x0 4 > x0 4 > 47 x0 4 > x tmrm Product Ion Spectrum

39 tmrm Library Searching Tebufenpyrad Standard 50 ppb Library match score: x x x Cpd : Tebufenpyrad: +ESI MRM:6 ( min, 5 Scans) Frag=65.0V ( Cpd : Tebufenpyrad: +ESI MRM:6 ( min, 5 Scans) Frag=65.0V ( Tebufenpyrad C8H24Cl + MRM CAS_Library.mslibrary.xml Counts vs. Mass-to-Charge (m/z)

40 Pesticide Analysis LC/MS QQQ tmrm Pesticide Application Kit 200 Series LC and 6400 Series QQQ LC/MS 40

41 Workflow: Screening Confirmation & Quantification S C Q Sampling GC/MS (MMI) SIM/Scan Final Report for Targets & Unknowns from S Deconvolution C (+backflush) Q If required Extraction GC/QQQ MRM for Targets S C Q LC/QQQ MRM for Targets S C Q (+backflush) If required LC/QTF or GC/QTF for Unknowns Identification by querying Exact Mass Data Base Clean-up Molecular Formula Generation C6 H9 P Cl C5 H25 P S Cl C8 H2 P Cl S Q 2 nd injection on MS/MS (QQQ or QTF) C

42 QUAL/QUA Solutions ew strategy for High Sensitive QTF Instruments Quant Analysis Qualitative Analysis

43 QUAL/QUA Solutions : Agilent 6550 Q-TF with ifunnel Technologies Longer Invar flight tube (resolution + stable mass accuracy) ew- Dual Agilent JetStream orthogonal spray (robust and stable mass calibration) ew- ifunnel (0X sensitivity gain) ew- Ion Beam Compression and Shaping (resolution + sensitivity) Hexapole axial focusing collision cell (faster MS/MS spectra) ew embedded processor (50 spectra/sec) 4 GHz digitizer + ADC detector (resolution, mass accuracy, dynamic range) 4

44 ifunnel Technology Revolutionizes Ion Sampling More efficient ionization Thermal confinement of ESI ion plume Efficient desolvation to create gas phase ions Creates an ion rich zone Heat Sink with Forced Air Cooling Increased ion sampling 6 capillary inlets Samples 2x more ion rich gas from the source Captures the majority of the gas from the source region Greater ion transfer Removes the gas but captures the ions Helps to remove source generated noise Extends turbo pump life ebulizer Heated Sheath Gas Thermal Gradient Focusing Region MS Inlet High Pressure Funnel Low Pressure Funnel 44 44

45 But having just a sensitive QTF is not enough Data process with a SMART Software is key for Qual and Quant workflow 45

46 MassHunter 64 Integrated Software Tools Confidence

47 MassHunter 64 Harness the Power of 64-bit Improved performance for the most complex data sets: Windows 7 64-bit and native 64-bit applications can utilize up to 92 GB of RAM When a native 64-bit program such as MassHunter Qual runs on Windows 7, it can use all the remaining memory! 2 GB 6 GB (shipping Workstation) Windows 7 Pro Up to 24 GB optional --MassHunter Qual --MassHunter Quant =

48 What MassHunter enables for Users? Identify MRE Compounds with Greater Confidence Unique

49 Find by Formula Ion Information 5 x Cpd 4: Tramadol: +ESI EIC( ; ; Ion chromatogram drawn from information Spectra extracted from integrated peak Counts vs. Acquisition Time (min) Compound information from formula or Database Spectral performance calculated

50 All Ions MS/MS AIM for confidence in identification EW! Retrospective Analysis 50

51 MassHunter 64 Identify with Confidence Accurate Mass LC/MS Application Kits Untargeted Screening with TF or QTF 5

52 All Ions MS/MS is enabled on all high-res instruments 6200 Series TF Instruments 6500 Series QTF Instruments 6550 Series ifunnel Q-TF Ion Source Region Collision Cell 52

53 ALL Ions MSMS Workflow Qual EW Find by Formula Algorithm for All ions Use PCDL Lib as source of fragments Acquisition.d data file FindbyFormula on MS low channel Find EICs for fragments on MS high channel Targets m/z, ion species PCDL Targets fragment ions Export modified CEF file for Quant method building Quant requirement : Ability to convert new CEF file in Quant method and Quantitate on All Ions data file. PCDL Requirement : PCDL library content for pesticide available. Extract Align EICs of fragments with parent EIC Qualify and confirm fragments Correlate qualified fragments with target Export 5

54 All Ions MSMS Results verview

55 Import and build Qual/Quant Method from Qual MH Quant MH Qual Compound results + Scan ( min, 5 scans) Tomato 0ppb-r00.d x (M+H) (M+H) (M+H) (M+H)+ (M+H) Mass-to-Charge (m/z) Reference pattern library.cef file Adduct pattern Quant method - Accurate mass EICs for quantifier and qualifier - Relative responses - Retention times 55

56 Quant Method after import of All Ions MS/MS results from Qual Collision energies Product ion information Relative response ratios Uncertainty values updated following point system rules 56

57 Quant Batch at a Glance 57

58 Pharmaceuticals in surface water Direct injection of water samples using high resolution mass spectrometry utilizing the new 6550 Series Agilent QTF ASMS Vancouver, May 202

59 Content Direct Analysis of pharmaceutical in water Method Setup Quantitative Performance Qualitative Performance Summary ASMS Vancouver, May 202

60 Instrumental Setup Agilent 290 UHPLC System including high performance auto sampler and column compartment Up to 200 bar pressure Low dead volume for maximum turn around time Agilent 6550 ifunnel- QTF system ew ifunnel sample introduction for maximum sensitivity resolution for best matrix discrimination and compound identification 4.5 orders in spectral linearity for best quantitative performance ASMS Vancouver, May 202

61 QTF Parameters Mass Spectrometer MS Screening Method: MS Mode:.5 scans/sec, Mass Range: m/z Auto-MS/MS method (data-dependent): MS/MS: 5 scans/sec, Mass Range: m/z for MS 5 scans/sec, Mass Range: m/z for MS2 Precursors per cycle: 0, Threshold 500 counts Active Exclusion after spectra for 0.08 minutes The collision energy (CE) varied proportionally to the precursor m/z value at a slope of 6 ev/00 m/z and an offset of 4 ev. Method : Long Gradient 0.4 ml/min ebulizer: 27 psig Drying gas: 8 L C Sheath gas: L C ozzle: 500 V VCap: 500 V Fragmentor: 20 V Method 2: Short Gradient 0.8 ml/min ebulizer: 5 psig Drying gas: 9 L C Sheath gas: L C ozzle: 500 V VCap: 500 V Fragmentor: 20 V 6 ASMS 202 Vancouver, May 202

62 Import and build Qual/Quant Method from Qual MH Quant MH Qual Compound results + Scan ( min, 5 scans) Tomato 0ppb-r00.d x (M+H) (M+H) (M+H) (M+H)+ (M+H) Mass-to-Charge (m/z) Reference pattern library.cef file Adduct pattern Quant method - Accurate mass EICs for quantifier and qualifier - Relative responses - Retention times ASMS Vancouver, May 202

63 Find by Formula to evaluate compounds, adducts and isotopes, here Diazepam as an example +-0ppm extraction window 0.27 ppm mass error Resolution ASMS 202 Vancouver, May 202

64 Quantitative Performance MS Scan Propranolol x Cpd 7: Propranolol: +ESI EIC( , 277.9) Scan Frag=225.0 oise (RMS) = ; SR (.55min) = MRL 00 ppt.55 x0 4 4 Cpd 7: Propranolol: +ESI EIC( , 277.9) Scan Frag=225.0 oise (RMS) = ; SR (.5min) = ppt Counts vs. Acquisition Time (min) Counts vs. Acquisition Time (min) x0 2 0 Cpd 7: Propranolol: +ESI EIC( , 277.9) Scan Frag=225.0 oise (RMS) = 65.06; SR (.50min) = 5.0 LD 2 ppt Counts vs. Acquisition Time (min) Propranolol - 5 Levels, 5 Levels Used, 0 Points, 0 Points Used, 0 QCs x0 6 y = * x R^2 = Type:Linear, rigin:include, Weight:/x Concentration (ng/ml) 64 ASMS 202 Vancouver, May 202

65 Quantitative Performance MS Scan Ketoprofen x Cpd 6: Ketoprofen: +ESI EIC(255.06, ) Scan Frag=225.0V oise (RMS) = 54.75; SR (4.224min) = 24. MRL 00 ppt x Cpd 6: <Ketoprofen>: +ESI EIC(255.06, ) Scan Frag=225. oise (RMS) = ; SR (4.2min) = ppt Counts vs. Acquisition Time (min) Counts vs. Acquisition Time (min) x0 2.5 Cpd 6: Ketoprofen: +ESI EIC(255.06, ) Scan Frag=225.0V oise (RMS) = ; SR (4.225min) =.5 LD 0 ppt Responses Counts vs. Acquisition Time (min) 65 ASMS 202 Vancouver, May 202

66 Direct injection 00µL surface water spike Results Table Compound ame LD LQ Atenolol Sotalol Metronidazole Ronidazole Sulfadiazine Trimethoprim Sulfamerazine Sulfadimidine Phenazone Pentoxifylline Metoprolol Furazolidone Dapson Sulfamethoxazole Carbamazepine 0, epoxide Phenacetin Bisoprolol Propranolol Carbamazepine Betaxolol n,n Diethyl methylbenzamide (DEET) Bezafibrate Crotamitron Diazepam Fenofibrate.5 2. All Values in ng/l (ppt) Based on DI 2645 calculation using SQS 200, a visual basic add on for Excel Courtesy of Dr. Joachim Kleiner (www.kleiner-j.de) All values not more than 5% of the 00 ng/l MRL typical for water analysis ASMS 202 Vancouver, May 202

67 Qual/Quan Results MS-Scan 00 ng/l 50 ng/l 67 ASMS 202 Vancouver, May 202

68 Qual/Quan Results data-dependent MSMS 50 ng/l 68 ASMS 202 Vancouver, May 202

69 Quantitative Performance MS-Scan vs. data dependent MSMS mode Responses MS-Scan Responses 69 ASMS 202 Vancouver, May 202

70 Compound at a glance utlier ASMS Vancouver, May 202

71 Harness the full power of AM MS/MS MS/MS Structural Correlation (MSC) TF MS Generate Formula MS/MS Q-TF MS/MS Correlate Structure Confirm structures Unknown analysis Correlate observed AM MS/MS fragments into proposed structure Using novel systematic bond breaking approach, based on work from Alastair Hill, RCM 2005, 9, -8) The fewer bonds need to be broken, the higher the probability that a proposed fragment will show in the MS/MS spectrum. Breaking double bonds gets assigned a higher penalty than breaking a single bond Same scientific approach as WATERS Mass Fragment Much faster than MassFragment Unique: Can do parallel processing of hundreds of structures! Availability of MassHunter MSC Will ship with MassHunter B as a Tool on Supplemental Disk for FREE! Page 7

72 MassHunter MS/MS Structural Correlation (MSC) USE CASE : Confirm proposed structures Provides highest confidence in confirmation of proposed structures in minutes instead of hours USE CASE : Assigns fragment ions to substructures of a proposed parent structure Metabolite ID Metabolomics Applied Markets Screening Page 72

73 MassHunter MSC USE CASE Confirm proposed structure via accurate mass MS/MS MFG score based on accurate mass of each MS/MS fragment ion and its neutral loss from precursor Total score very high (97.) due to high individual scores and explanation of all high intensity fragment ions. All fragment ions exhibit very high scores (few bond breakages), but multiple candidate isomeric structures are possible, e.g. 4 for MSC calculates molecular formulas (MFG) based on precursor and fragment ions (unique!). The correct formula has a lower precursor score, because only two isotopes were put in and the abundance could not be accurately determined by measuring the printout! MSC calculates all possible subformulas for each fragment ion with mass deviation in mda Showing individual substructures with penalties for Beta Jan 20 Release Mid 20 Page 7

74 MassHunter MS/MS Structural Correlation (MSC) USE CASE 2: Aid true unknown analysis Help identify true unknown compounds STEP : Generate as few as possible molecular formulas from unknown compounds using MS and MS/MS STEP 2: Retrieve all possible structures for the high scoring formulas STEP : Run MS/MS Structural Correlation in batch mode on all formulas => unique to MassHunter MSC STEP 4: Review structures from high scoring structures! Page 74

75 MassHunter MSC USE CASE 2 Correlate total unknown versus large compound set Generate Molecular Formula Generation 94% of Fragment ions explained Retrieved 588 structures and ran MS/MS structural correlation on those. RESULTS in 40 SECDS! Correct structure in rd position

76 MetID software Looking for metabolites of my compounds Structure Pool, created by either: rd party Metabolite prediction Software Data base search / look-up Self-drawn (e.g. with ACD/Labs ChemSketch) F F F m/z 597 S F F F m/z 584 S F F F m/z 570 S MS/MS m/z Measured MS/MS spectrum of metabolite F F F - CH 2 S m/z 6 F F F + 2 m/z 568, major S F F F S m/z 554, major F F F F F F - CH 2 S m/z 625, major + 2 S m/z 64 - CH 2 S F F F Parent, [M+H] + m/z 69 F F F m/z 4, major + 2 F F F F F F - CH 2 m/z 540 S S m/z 655, 2 in rat species 2 4 CH H 5 6 H H CH H CH 2 20 H 22 2 H CH 27 Assigned structure to metabolite

77 Metabolite Structure Elucidation Fragment Assignment Control Sample MS MS/MS m/z Fragmentation 2 4 CH H 6 H H CH H CH 2 20 H 22 2 H CH 27 Metabolite Sample MS Fragmentation MS/MS m/z m/z m/z Manual or software guided solution for fragment assignment with identification of metabolism reaction by detection of chemical shifts H 2 4 CH H 6 H H CH H CH 2 20 H 22 2 H CH 27

78 x Product Ion (99. sec) ( > **) G ppm C) C 0 H D) C H E) C 8 H A) C 9 H F) C 5 H G) C 6 H E ppm A A D -4. ppm ppm C -.08 ppm B) C 2 H F H) C 7 H Azaspirone decane dione C-chainButyl piperazine Pyrimidine (P) (ADD) (BP) ppm ppm Abundance vs. Mass-to-Charge (m/z) QTF MS/MS spectrum of Buspirone. Measured accurate masses of the fragments are annotated in red and calculated relative mass accuracies are annotated in blue.

79 4 x Product Ion (5.5 min) ( > **) G ppm C) C 0 H D) C H E) C 8 H F) C 5 H G) C 6 H E ppm 92.8 C D ppm ppm F -.67ppm ppm Abundance vs. Mass-to-Charge (m/z) Azaspirone decane dione C-chainButyl piperazine Pyrimidine (P) (ADD) (BP) MS/MS spectrum of the monohydroxy metabolite of buspirone. The mass shifts of the fragments (green) in comparison to the MS/MS spectrum of buspirone and the comparable fragments (red) indicate the hydroxylation at the ADD Group (calculated relative mass accuracies are annotated in blue).

80 AALYZERS & KITS Analyzer is a factory-configured GC or GC/MS system configured, tuned and tested for the application prior to delivery to the customer s laboratory. An Application Kit contains the methods, consumables, databases, and standards needed to quickly implement a select GC, GC/MS or LC/MS application at the customer s laboratory. 80

81 Application Kits for Target Screenning 8

82 Application Kits for Untarget Screening 82

83 Agilent Portfolio Atomic Spectroscopy ew!! Flame AA MP AES ICP MS ew!! Graphite C. AA ICP ES ICP MS QQQ

84 Agilent Expertos en Aplicaciones! Más de 70 ingenieros especializados

85 CLEARLY BETTER MS SLUTIS Questions? Mass Spectrometry Technology Products Solutions EW EW EW

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