Theory and Practical Consequences.

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1 Theory and Practical Consequences. Number of hits depending on reachable mass accuracy 250 ±10 ppm 137 ±5 ppm 78 ±3 ppm 29 ±1 ppm 3 ±0.1 ppm 1 ± 0.05 ppm Intens Rel. mass accuracy absolute error 10 ppm = Da (6 mda) 1 ppm = Da (0.6 mda) 0.05 ppm = Da (0.03 mda) Impossible 1000 for any MS technology on a routine basis! C33H40N2O9, M+nH, Mass Spectrum of Reserpine m/z July 23,

2 Highest Confidence in Identification and Confirmation of Sum Formula due to Spectral Fidelity and SmartFormula Intens. [%] MS, found: Imazalil(C??H??Cl?N?O?, , [[M+nH]+: ]) ppb Imazalil, 500 ppb mass accuracy Unambiguous identification of C 14 H 15 Cl 2 N 2 O, Imazalil with SmartFormula Measured specturm [%] Imazalil(C??H??Cl?N?O?, , err[mda]: -0.15, msigma: 6.2) Theoretical spectrum m/z Perfect fit of isotopic ratios and spacing SmartFormula does confirm the identification in spite of matrix background signals. July 23,

3 Broad-Band Collision Induced Dissociation - bbcid TOF Analysis Rapid, alternating MS and MS/MS acquisition MS bbcid MS/MS Mixture of ions Q1 allows all ions to pass Collision cell fragments all ions Broad-band CID (bbcid) is an all-ion fragmentation method. The fragments detected are from every ion eluting at that moment - no risk of missing anything Full scan MS and fragment spectra are acquired across every peak Fragments will have the same LC peak profile as their precursor Example bbcid Spectra: 5 x oxamyl [M+H] + = m/z 5 x tebufenozide [M+H] + = x spinosad A [M+H] + = m/z m/z July 23,

4 ToxScreener & PesticideScreener Workflow A complete LC-QTOF solution from Bruker based on full-scan high resolution accurate mass data for multi-target screening, confirmation and quantitation in food and feed samples. Atrazine Sample food, feed, water, urine, blood serum, LC-QTOF-MS: High sensitivity high resolution accurate mass data true isotope pattern Processing: High Quality Pesticide & Forensic Database Identification Confirmation Report July 23,

5 ToxScreener & PesticideScreener High Quality Database High-quality Forensic database with ~ 800 compounds Toxicology database with ~ 1200 compounds Not just a list of compounds Retention times for the matched UHPLC method Adduct information Isomer information Fragment ions Isotopic confirmation Qualifier ions Fragment ions from bbcid Diagnostic ions M+1, M+2 (e.g. 13 C, 37 Cl, ) Enabling fast and reliable identification of selected compounds at ppb levels in a complex sample matrix, with very low false positive rates. July 23,

6 ToxScreener & PesticideScreener Results Rating: Evaluation of mass error, SigmaFit value, retention time and qualifier ions ++++ Excellent match + confirmed fragment ions +++ Excellent match, no fragment ions considered ++ Low deviations found --- Larger deviations found, result needs revision Note: We can use bbcid toxicology database (1200 compounds) for toxicology and bbcid pesticide database (800 compounds) July 23,

7 Q-TOF Target Screening Summary Powerful workflows for targeted, retrospective and unknown unknown screening by accurate-mass LC-MS Compact and impact II: market-leading accurate mass performance for complex toxicology samples! Full Sensitivity Resolution Broad mass transfer range Widest intrascan dynamic range Mass accuracy, isotopic patterns and fragments, plus UHPLC retention times allow a thorough analysis of pesticides and forensic toxicology, doping samples 2000 compound database is being rapidly developed in partnership with our forensic collaborators to widen the scope of targeted screening July 23,

8 Low Resolution Screening based on QQQ technology EVOQ Elite EVOQ Qube 83

9 EVOQ LC-TQ Performance Leader The EVOQ Ion Source 1 1. VIP Heated-ESI 2. Active Exhaust 3. Large Orifice Interface 4. IQ Dual Ion Funnel Sustained High Sensitivity The EVOQ Analyzer Lens-free design: less tuning Curved Q2: less noise Small footprint: less benchspace 84

10 Active Exhaust Technology: A Picture is Worth a Thousand Words Picture of the EVOQ LC-TQ ion source after running 500 equine plasma samples and 4 calibration curves. Game-Changing Performance 500 Injections (Dilute-&-Shoot) Clenbuterol in Equine Plasma 85

11 VIP Heated-ESI The Problem Low sensitivity due to thermal breakdown of thermally fragile compounds due to LC eluent over-heating before the nebulization process. Technical Solution: Vacuum Insulated Probe Heated-ESI A layer of vacuum between the ESI probe heater and the LC-eluent dramatically reduces heat transfer from the hot ceramic heater to the sample. User benefit provided by Bruker Less thermal degradation, more sensitivity. 86

12 Sustained High Sensitivity: IQ dual ion funnel The Problem Ion funnels get dirty, sensitivity drops, resulting in re-tuning to re-gain sensitivity for previously run methods or worse, shut-down and clean key elements. Multi-axis high pressure DC ion funnels make tuning difficult and method transfer between instruments inconsistent Technical Solution: Inter-laced Quadrupole Dual Ion Funnel Optimized pumping in high-pressure IQ dual ion funnel due to revolutionary design that does not use stacked plates. Enhanced ion transmission. Linear, on-axis design of the IQ dual ion funnel virtually eliminates instrument-toinstrument tune variability. User benefit provided by Bruker Increased capacity through reduced maintenance. Decreased cost of ownership. Effortlessly transfer methods between EVOQ instruments. Save time by eliminating re-tuning. 87

13 Determination of 160 Pesticides using the EVOQ Elite TQ: MRM Transitions 88

14 OLE vs. Conventional injection Pesticides in water 10 µl 1 ml Atrazine Prometryn Cyanazine 89

15 Reproducibility for 3 ppb (n=6) Pesticides in water Acetamiprid RT (min) Area Avg Std. dev %R.S.D Flutolanil RT (min) Area Avg Std. dev %R.S.D

16 Sensitivity and Reproducibility Microcystins Area reproducibility at 0.05 ppb (n=7) MC RR MC YR MC LR Area avg std dev (%RSD)

17 Summary: High Resolution Screening Excellent sensitivity, speed and resolution Targeted and untargeted screening Sub pg sensitivity Low Resolution Screening OLE (On Line Extraction) feature Targeted screening Extraordinary Low fg sensitivity 92

18 3. NMR Food Autenticity WineProfiling Fruit Authenticity Coffee Authenticity 93

19 Targeted and non-targeted data analysis from one experiment Targeted analysis Non-targeted analysis Deconvolution Metabolic profiling Identification and quantification Statistics Metabolic fingerprinting Classification / discrimination 94

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