Using LC-MS/MS and Advanced Software Tools to Screen for Unknown and Non-targeted PPCP in Environmental Samples
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1 Using LC-MS/MS and Advanced Software Tools to Screen for Unknown and Non-targeted PPCP in Environmental Samples Stacy Tremintin and André Schreiber AB SCIEX
2 Outline Pharmaceuticals and Personal Care Products (PPCP), Endocrine Disrupting Compounds (EDC), Pesticides Screening for PPCP in water samples Comprehensive screening using Multi-MRM methods Direct injection of water with LOD < 10ppt Hybrid triple quadrupole linear ion trap systems (QTRAP ) Compound Identification MRM ratio MS/MS library searching Multi-Target Screening (MTS) and Quantitation General Unknown Screening (GUS) Non-targeted peak finding algorithm Statistical data analysis (Principal Components Analysis PCA) Automatic data reporting AB SCIEX
3 LC-MS/MS analysis of EDC and PPCP Screening for hundreds or possibly thousands of compounds covering a wide range of chemical properties in environmental samples (water, soil, biota ) Minimum sample cleanup without time consuming derivatization and generic LC setup LC-MS/MS ideal for analysis of medium polar, polar and ionic compounds in trace levels Positive and negative ionization with different ion sources (ESI, APCI, APPI) Quantitation and identification at ng/l (ppt) levels Screening for unknown environmental pollutants AB SCIEX
4 Screening strategies using LC-MS/MS Screening using full scan (high resolution) spectra lacks in selectivity and sensitivity causing a high risk of false positive and false negative results Fragment ions are needed for identification 2 Multiple Reaction Monitoring transitions per compound MRM ratio for identification [1] Scheduled MRM for extended screening [3-4] Information Dependent Acquisition (IDA) of MS/MS Multi Target Screening: MRM to trigger MS/MS [2] Unknown Screening: Full scan MS to trigger MS/MS [5] [1] Christopher Borton et al.: at ASMS conference (2006) Seattle, WA [2] Jim Krol et al.: at AOAC annual meeting (2007) Anaheim, CA [3] André Schreiber et al.: at ASMS conference (2008) Denver, CO [4] Rolf Kern et al.: at Pittcon (2009) Chicago, IL [5] André Schreiber et al.: at LC/MS/MS workshop (2010) Barcelona, Spain AB SCIEX
5 Experimental Sample preparation Direct injection of drinking water samples SPE cleanup of waste water and sea water HPLC separation Shimadzu Prominence UFLC XR system Different RP columns with fast gradients of water/methanol and volatile buffer, such as (ammonium acetate, formate, formic acid) MS/MS detection New QTRAP 5500 LC-MS/MS system with Turbo V source and Electrospray Ionization (ESI) probe MRM with Scheduled MRM algorithm for targeted quantitation Enhanced MS (EMS) for non-target screening Enhanced Product Ion (EPI) CE=35 with CES=15V for compound identification using MS/MS library searching AB SCIEX
6 New Technology in the 5500 QTRAP Systems Curtain Plate Orifice QJet Q0 Q3L Q1 Q3/LIT Q2/Q2L TurboV source for highest ionization efficiency, ruggedness and robustness with low carry-over Ceramic interface and QJet 2 ion guide for best ion transmission Space saving design of collision cell with Linear Accelerator fields Faster electronics for fast MRM (2ms dwell time) and polarity switching in 50ms without loss in S/N Linear Accelerator Q3 for fastest QTRAP scanning (20,000Da/s) AB SCIEX
7 Multi Target Screening and Quantitation AB SCIEX
8 MRM offers highest Selectivity and Sensitivity Ion production Ion filtering Ion filtering Ion transport Fragmentation AB SCIEX
9 MRM in Multi-Target Analysis 1.7e6 1.5e6 Many MRM transitions with long cycle time insufficient number of data points 9.1e4 8.0e e6 5.0e e4 4.0e4 2.0e4 cycle time Time, min Time min cycle time 1.7e6 1.5e6 1.0e6 Many MRM transitions with short dwell time for better qualitative data 1.11e5 1.00e5 8.00e4 6.00e4 3.1 cycle time 5.0e Time, min cycle time 4.00e4 2.00e Time, min AB SCIEX
10 The Key for Multi-Target Analysis Smart Software 1.7e6 1.5e6 Scheduled MRM Algorithm 1.0e6 5.0e Time, min Adjusts detection windows automatically depending on retention time Optimizes dwell times for each analyte and cycle time Allows detecting many more MRM transitions Allows using UHPLC AB SCIEX
11 Maintaining Quantitative Accuracy Maximizing Effective Duty Cycle Poor peak sampling makes robust peak integration very difficult (left) Proper cycle time provides good peak sampling and increases assay reproducibility 300 Normal MRMs 300 Scheduled MRMs 12% CV 8.4% CV 7.8% CV 5.3% CV AB SCIEX
12 LC-MS/MS Screening Direct Injection of Water XIC of +MRM (158 pairs): 415.1/178.1 amu Expected RT: 5.2 ID: Diltiazem 1 from Samp... Max. 8.2e6 cps 8.0e6 7.0e6 6.0e6 5.0e6 4.0e6 3.0e6 2.0e6 1.0e6 1μg/L (100μL injected) Time, min 158 Scheduled MRM transitions to screen for PPCP (EPA 1694) Injection of 100µL into QTRAP 5500 LC/MS/MS system Phenomenex Luna C18 HST (100x3mm 2.5µm) and gradient of water/acetonitrile with 0.1% formic acid AB SCIEX
13 LC-MS/MS Screening Farmland Drain Sample XIC of +MRM (158 pairs): 216.1/96.1 amu Expected RT: 6.9 ID: Atrazine 2 from Sample 37 (Farmland Drai... Max. 1.1e5 cps. 1.13e5 1.10e5 1.05e5 1.00e5 9.50e4 9.00e4 8.50e4 8.00e4 7.50e4 7.00e4 6.50e4 6.00e4 5.50e4 5.00e4 LOD of PPCP <10ppt ppt Atrazine 4.50e4 4.00e4 3.50e4 3.00e4 2.50e4 2.00e4 1.50e4 1.00e ppt Sulfadimethoxazine 6ppt Metolachlor 2ppt Propazine Time, min 2010 AB SCIEX
14 LC-MS/MS Screening Urban Water Sample XIC of +MRM (158 pairs): 216.1/96.1 amu Expected RT: 6.9 ID: Atrazine 2 from Sample 36 (Urban) of Max. 1.9e4 cps. 1.15e5 1.10e5 1.05e5 1.00e5 9.50e4 9.00e4 8.50e4 8.00e4 7.50e4 7.00e4 6.50e4 6.00e4 200ppt Cotinine 100ppt Metformin LOD of PPCP <10ppt 5.50e4 5.00e4 4.50e4 4.00e4 3.50e4 3.00e4 2.50e4 2.00e4 420ppt Caffeine 10ppt Atrazine 5ppt Metolachlor 1ppt 2ppt Simazine Thiabendazole 20ppt Diuron e4 1.00e Time, min 2010 AB SCIEX
15 Multi-Target Screening with MS/MS Library Searching AB SCIEX
16 An Alternative to MRM Ratios Full Scan MS/MS Q3 of a QTRAP System can be used as quadrupole or as linear ion trap Ion trapping Ion production Ion filtering Ion filtering Ion transport Fragmentation AB SCIEX
17 Trapping and Scanning in a Linear Ion Trap (Q3) (1) Trapping Exit lens (2) Scanning Entrance lens AB SCIEX
18 Multi-Target Screening with MS/MS Library Search Scheduled MRM Algorithm intensity threshold Threshold EPI Library Search AB SCIEX
19 LC-MS/MS Screening Farmland Drain Sample XIC of +MRM (79 pairs): Exp 1, 130.1/71.1 amu Expected RT: 0.6 ID: Metformin from S... Max. 9.2e4 cps 9.2e4 8.0e4 6.0e4 4.0e4 0.5 Scheduled MRM EPI 2.0e Time, min +EPI (311.30) Charge (+0) CE... Max. 1.2e5 cps. +EPI (216.10) Charge (+0) CE... Max. 1.1e6 cps 1.16e5 1.00e5 5.00e Sulfadimethoxazine FIT 83.7% m/z, Da +EPI (230.20) Charge (+0) CE... Max. 1.9e5 cps. In te n s ity, c p s 1.15e6 1.00e6 5.00e Atrazine FIT 98.3% m/z, Da +EPI (284.20) Charge (+0) CE... Max. 7.9e4 cps 1.9e5 1.5e5 1.0e5 Propazine FIT = 98.8% In te n s ity, c p s 5.0e e m/z, Da m/z, Da 2010 AB SCIEX 7.9e4 6.0e4 4.0e4 Metolachlor FIT=91.8%
20 LC-MS/MS Screening Urban Water Sample XIC of +MRM (79 pairs): Exp 1, 216.1/174.1 amu Expected RT: 6.9 ID: Atrazine from Sample 15 (Urban)... Max cps. 5.7e4 5.0e4 4.0e4 3.0e4 Scheduled MRM EPI 2.0e4 1.0e Time, min +EPI (130.10) Cha... Max. 2.0e5 cps. +EPI (177.20) Cha... Max. 3.1e5 cps. +EPI (202.10) Cha... Max. 1.4e5 cps e5 1.5e5 1.0e5 Metformin Fit 57.8% 71.0? Intensity, cps 5.0e m/z, Da +EPI (202.10) Cha... Max. 5.7e4 cps. 3.0e5 Cotinine Fit 76.8% 2.5e5 2.0e5 1.5e e5 5.0e In ten s ity, cp s m/z, Da +EPI (216.10) Cha... Max. 7.4e4 cps. 1.4e5 1.2e5 1.0e Thiabendazole Fit 94.2% 8.0e e e e m/z, Da +EPI (284.20) Cha... Max. 8.2e4 cps. 5.7e4 5.0e4 4.0e4 Simazine Fit 83.8% e4 2.0e e Intensity, cps 7.4e4 6.0e4 4.0e4 2.0e Atrazine Fit 94.9% m/z, Da m/z, Da m/z, Da 2010 AB SCIEX In ten sity, cp s 8.0e4 6.0e4 4.0e4 Metolachlor Fit 87.9% e
21 LC-MS/MS Screening MRM vs. EPI Identification XIC of +MRM (158 pairs): Max. 1.8e5 cps. +EPI (130.10) Charge (+0) CE... Max. 1.2e6 cps e5 1.5e5 1.0e5 5.0e4 Standard 1μg/L MRM ratio Time, min XIC of +MRM (158 pairs): Max. 2.7e4 cps. Intensity, cps e6 1.00e6 8.00e e5 4.00e e Library spectrum (Metformin) m/z, Da +EPI (130) CE (20): Exp 1,... Max. 1.1e6 cps 5.0e4 4.0e4 3.0e e4 1.0e4 Water sample 1μg/L MRM ratio 82? Intensity, cps e6 1.00e6 8.00e5 6.00e e5 2.00e5 Unknown spectrum Time, min m/z, Da 2010 AB SCIEX
22 General Unknown Screening and Quantitation AB SCIEX
23 General Unknown Screening using a Non-Target Peak Finding Algorithm in Cliquid Software EMS survey intensity threshold, DBS EPI Threshold Library Search AB SCIEX
24 Comparison of chromatograms and mass spectra 2 unknown samples Chromatograms (TIC) Mass spectra TIC of +MRM (53 pairs): Exp 1, from Sample 9 (EDC River 2 Influent) of Samples POS mode_1epi.wiff (Turbo Spray) e5 4.5e5 +EMS: Max. Exp 5.2e5 1, 10 cps. to min from Sample 1 (GUS Testmix in urine extract (150ng/mL)) of Data Forensic samples ST Boniface_ e e5 Max. 8.1e5 cps. 4.0e5 6.0e e e e e5 4.0e e5 3.0e e5 2.0e e e e Time, min m/z, amu TIC of +MRM (53 pairs): Exp 1, from Sample 10 (EDC River 2 Effluent) of Samples POS mode_1epi.wiff (Turbo Spray) +EMS: Max. Exp 9.9e5 1, cps. to min from Sample 1 (GUS Testmix in urine extract (150ng/mL)) of Data Forensic samples ST Boniface_08... Max. 1.6e6 cps. 9.9e e e5 1.4e6 8.0e5 1.2e6 7.0e5 6.0e5 5.0e e6 8.0e5 4.0e5 3.0e5 2.0e5 1.0e e5 4.0e5 2.0e Time, min m/z, amu AB SCIEX
25 PCA Explanation 1 y 2 dimensional plot x AB SCIEX
26 PCA Explanation 2 z y x 3 dimensional plot AB SCIEX
27 PCA Explanation 3 PC1 z (0, 0, 0) PC1 Score y x PC1 PC1 = 0.1 x y z AB SCIEX
28 Analysis of Street Cocaine Samples Procaine Sample 2 Cocaine Sample 1 Benzoylecgonine Sample 3 Diltiazem Principal Components Analysis (PCA) scores and loadings plot AB SCIEX
29 Screening for Unexpected PPCP Samples from wilderness areas with extensive recreational use DEET Drinking water produced from river bank filtrate during flood Increasing urbanity of samples 2.5µg/L 3.6µg/L Distribution of the insect repellent DEET 2.6µg/L 2.4µg/L 3.3µg/L AB SCIEX
30 Quantitation of Benzoylecgonine (Metabolite of Cocaine) in 70 Water Samples Berlin BE Concentration (µg/ Std. 0.1µg/L Zermatt Creeks Drinking water Canoe Lake (Algonquin) Lake Zürich Lakes Dresden Philadelphia Rio de Janeiro Santa Fe Rome Vienna Toronto 00 Sample Rivers AB SCIEX
31 Cliquid General Unknown Screening AB SCIEX
32 Summary LC-MS/MS is a powerful tool for the analysis of Pharmaceuticals and Personal Care Products in environmental samples The combination of high resolution LC separation and high sensitivity MS/MS is the most powerful tool to screen and quantify targeted compounds. Direct injection of water samples MS/MS fragmentation required to identify compounds MRM transitions to quantify targeted contaminants MRM ratios or MRM to trigger MS/MS spectra (EPI) for compound identification with high confidence GUS coupled with library searching and PCA is a powerful research tool for any laboratory AB SCIEX
33 Trademarks/Licensing For Research Use Only. Not for use in diagnostic procedures. The trademarks mentioned herein are the property of AB Sciex Pte. Ltd. or their respective owners AB SCIEX AB SCIEX
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