Stacy Tremintin and André Schreiber AB SCIEX

Using LC-MS/MS and Advanced Software Tools to Screen for Unknown and Non-targeted PPCP in Environmental Samples

2 © 2010 AB SCIEX

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

3 © 2010 AB SCIEX

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

4 © 2010 AB SCIEX

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

5 © 2010 AB SCIEX

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

6 © 2010 AB SCIEX

Q1

Q3/LIT

Q2/Q2LQ0QJet

Q3L

OrificeCurtain Plate

New Technology in the 5500 QTRAP® Systems

− 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)

7 © 2010 AB SCIEX

Multi Target Screening and Quantitation

8 © 2010 AB SCIEX

MRM offers highest Selectivity and Sensitivity

Ion filtering

Ion transport

Ion production Ion filtering

Fragmentation

9 © 2010 AB SCIEX

0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0 4.5 5.0 5.5 6.0 6.5 7.0Time, min

0.0

5.0e5

1.0e6

1.5e61.7e6

0.58

cycletime

0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0 4.5 5.0 5.5 6.0 6.5 7.0Time, min

0.0

5.0e5

1.0e6

1.5e61.7e6

0.58

cycletime

2.9 3.0 3.1 3.2 3Time min

0.0

2.0e4

4.0e4

6.0e4

8.0e4

9.1e4 3.1

cycletime

2.9 3.0 3.1 3.2 3Time min

0.0

2.0e4

4.0e4

6.0e4

8.0e4

9.1e4 3.1

cycletime

MRM in Multi-Target Analysis

Many MRM transitions with long cycle time – insufficient number of data points

0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0 4.5 5.0 5.5 6.0 6.5 7.0Time, min

0.0

5.0e5

1.0e6

1.5e61.7e6

0.58

cycletime

0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0 4.5 5.0 5.5 6.0 6.5 7.0Time, min

0.0

5.0e5

1.0e6

1.5e61.7e6

0.58

cycletime

2.9 3.0 3.1 3.2 3.Time, min

0.00

2.00e4

4.00e4

6.00e4

8.00e4

1.00e51.11e5 3.1

cycletime

2.9 3.0 3.1 3.2 3.Time, min

0.00

2.00e4

4.00e4

6.00e4

8.00e4

1.00e51.11e5 3.1

cycletime

Many MRM transitions with short dwell time – for better qualitative data

10 © 2010 AB SCIEX

The Key for Multi-Target Analysis – Smart Software

− 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

0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0 4.5 5.0 5.5 6.0 6.5 7.0Time, min

0.0

5.0e5

1.0e6

1.5e61.7e6

0.58

0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0 4.5 5.0 5.5 6.0 6.5 7.0Time, min

0.0

5.0e5

1.0e6

1.5e61.7e6

0.58

Scheduled MRM™ Algorithm

11 © 2010 AB SCIEX

Maintaining Quantitative AccuracyMaximizing Effective Duty Cycle

− Poor peak sampling makes robust peak integration very difficult (left)

− Proper cycle time provides good peak sampling and increases assay reproducibility

8.4% CV 5.3% CV12% CV 7.8% CV

300 Normal MRMs 300 Scheduled MRMs

12 © 2010 AB SCIEX

XIC of +MRM (158 pairs): 415.1/178.1 amu Expected RT: 5.2 ID: Diltiazem 1 from Samp... Max. 8.2e6 cps

1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0 10.0Time, min

0.0

1.0e6

2.0e6

3.0e6

4.0e6

5.0e6

6.0e6

7.0e6

8.0e65.1

LC-MS/MS Screening – Direct Injection of Water

− 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

1μg/L(100μL injected)

13 © 2010 AB SCIEX

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.

1.0 2.0 3.0 4.0 5.0 6 .0 7.0 8.0 9.0 10.0Time, min

0.00

5000.00

1.00e4

1.50e4

2.00e4

2.50e4

3.00e4

3.50e4

4.00e4

4.50e4

5.00e4

5.50e4

6.00e4

6.50e4

7.00e4

7.50e4

8.00e4

8.50e4

9.00e4

9.50e4

1.00e5

1.05e5

1.10e51.13e5 6.9

70ppt Atrazine

6ppt Metolachlor2ppt

Sulfadimethoxazine

2pptPropazine

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.

1.0 2.0 3.0 4.0 5.0 6 .0 7.0 8.0 9.0 10.0Time, min

0.00

5000.00

1.00e4

1.50e4

2.00e4

2.50e4

3.00e4

3.50e4

4.00e4

4.50e4

5.00e4

5.50e4

6.00e4

6.50e4

7.00e4

7.50e4

8.00e4

8.50e4

9.00e4

9.50e4

1.00e5

1.05e5

1.10e51.13e5 6.9

70ppt Atrazine

6ppt Metolachlor2ppt

Sulfadimethoxazine

2pptPropazine

LC-MS/MS Screening – Farmland Drain Sample

LOD of PPCP <10ppt

14 © 2010 AB SCIEX

XIC of +MRM (158 pairs): 216.1/96.1 amu Expected RT: 6.9 ID: Atrazine 2 from Sample 36 (Urban) of 200... Max. 1.9e4 cps.

1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0 10.0Time, min

0.00

5000.00

1.00e4

1.50e4

2.00e4

2.50e4

3.00e4

3.50e4

4.00e4

4.50e4

5.00e4

5.50e4

6.00e4

6.50e4

7.00e4

7.50e4

8.00e4

8.50e4

9.00e4

9.50e4

1.00e5

1.05e5

1.10e5

1.15e5

6.9

7.26.96.6

10ppt Atrazine

200ppt Cotinine

20pptDiuron

100ppt Metformin

5ppt Metolachlor

2ppt Simazine1ppt Thiabendazole

420ppt Caffeine

XIC of +MRM (158 pairs): 216.1/96.1 amu Expected RT: 6.9 ID: Atrazine 2 from Sample 36 (Urban) of 200... Max. 1.9e4 cps.

1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0 10.0Time, min

0.00

5000.00

1.00e4

1.50e4

2.00e4

2.50e4

3.00e4

3.50e4

4.00e4

4.50e4

5.00e4

5.50e4

6.00e4

6.50e4

7.00e4

7.50e4

8.00e4

8.50e4

9.00e4

9.50e4

1.00e5

1.05e5

1.10e5

1.15e5

6.9

7.26.96.6

10ppt Atrazine

200ppt Cotinine

20pptDiuron

100ppt Metformin

5ppt Metolachlor

2ppt Simazine1ppt Thiabendazole

420ppt Caffeine

LC-MS/MS Screening – Urban Water Sample

LOD of PPCP <10ppt

15 © 2010 AB SCIEX

Multi-Target Screening with MS/MS Library Searching

16 © 2010 AB SCIEX

An Alternative to MRM Ratios – Full Scan MS/MS

Ion transport

Ion production

Q3 of a QTRAP® System can be used as quadrupole or as linear ion trap

Ion trapping

Ion filtering Ion filtering

Fragmentation

17 © 2010 AB SCIEX

Trapping and Scanning in a Linear Ion Trap (Q3)

Exit lens

(1) Trapping

Entrance lens

(2) Scanning

18 © 2010 AB SCIEX

Multi-Target Screening with MS/MS Library Search

intensity threshold

297

159

69 173255

17620181 141109 115

Threshold

Library Search

Scheduled MRM™ Algorithm

EPI

19 © 2010 AB SCIEX

XIC of +MRM (79 pairs): Exp 1, 130.1/71.1 amu Expected RT: 0.6 ID: Metformin from S... Max. 9.2e4 cps

1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0 10.0Time, min

0.0

2.0e4

4.0e4

6.0e4

8.0e49.2e4 0.5

0.8

+EPI (311.30) Charge (+0) CE ... Max. 1.2e5 cps.

100 150 200 250 300 350 400m/z, Da

0.00

5.00e4

1.00e51.16e5 311.0

108.0 156.0

92.0 292.9

+EPI (216.10) Charge (+0) CE ... Max. 1.1e6 cps

100 150 200 250 300 350 400m/z, Da

0.00

5.00e5

1.00e61.15e6

Inte

ns

ity, c

ps

216.1

174.1

103.767.9146.078.6

+EPI (230.20) Charge (+0) CE ... Max. 1.9e5 cps.

100 150 200 250 300 350 400m/z, Da

0.0

5.0e4

1.0e5

1.5e5

1.9e5 230.2

146.079.0 195.1 212.2

+EPI (284.20) Charge (+0) CE ... Max. 7.9e4 cps

100 150 200 250 300 350 400m/z, Da

0.0

2.0e4

4.0e4

6.0e4

7.9e4

Inte

ns

ity, c

ps

252.1

284.2

176.2

133.9 146.373.0 184.0 266.5

LC-MS/MS Screening – Farmland Drain Sample

Scheduled MRM™ – EPI

Sulfadimethoxazine FIT 83.7%

AtrazineFIT 98.3%

PropazineFIT = 98.8%

MetolachlorFIT=91.8%

20 © 2010 AB SCIEX

XIC of +MRM (79 pairs): Exp 1, 216.1/174.1 amu Expected RT: 6.9 ID: Atrazine from Sample 15 (Urban) ... Max. 3174.0 cps.

1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0 10.0Time, min

0.0

1.0e4

2.0e4

3.0e4

4.0e4

5.0e45.7e4

7.0

+EPI (130.10) Cha... Max. 2.0e5 cps.

100 150 200m/z, Da

0.0

5.0e4

1.0e5

1.5e5

2.0e5130.1

71.0

88.8 112.160.8102.0

+EPI (177.20) Cha... Max. 3.1e5 cps.

100 150 200m/z, Da

0.0

5.0e4

1.0e5

1.5e5

2.0e5

2.5e5

3.0e5

Inte

nsity, c

ps

177.1

80.0

149.3 159.0118.172.8 97.9

+EPI (202.10) Cha... Max. 1.4e5 cps.

100 150 200 250m/z, Da

0.0

2.0e4

4.0e4

6.0e4

8.0e4

1.0e5

1.2e51.4e5

Inte

ns

ity, cp

s202.1

184.1175.0

131.0139.1

156.070.9 90.8

+EPI (202.10) Cha... Max. 5.7e4 cps.

100 150 200 250m/z, Da

0.0

1.0e4

2.0e4

3.0e4

4.0e4

5.0e45.7e4 202.1

130.1114.8

105.0 127.9 167.273.8

+EPI (216.10) Cha... Max. 7.4e4 cps.

100 150 200 250 300m/z, Da

0.0

2.0e4

4.0e4

6.0e4

7.4e4

Inte

nsity, c

ps

216.2

170.0

133.9188.2

76.9129.1 154.0 198.296.1

+EPI (284.20) Cha... Max. 8.2e4 cps.

100 150 200 250 300 350m/z, Da

0.0

2.0e4

4.0e4

6.0e4

8.0e4

Inte

ns

ity, cp

s

284.3

252.0

176.0

134.0 163.1105.0 266.2

MetforminFit 57.8%

CotinineFit 76.8%

SimazineFit 83.8%

MetolachlorFit 87.9%

ThiabendazoleFit 94.2%

AtrazineFit 94.9%

XIC of +MRM (79 pairs): Exp 1, 216.1/174.1 amu Expected RT: 6.9 ID: Atrazine from Sample 15 (Urban) ... Max. 3174.0 cps.

1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0 10.0Time, min

0.0

1.0e4

2.0e4

3.0e4

4.0e4

5.0e45.7e4

7.0

+EPI (130.10) Cha... Max. 2.0e5 cps.

100 150 200m/z, Da

0.0

5.0e4

1.0e5

1.5e5

2.0e5130.1

71.0

88.8 112.160.8102.0

+EPI (177.20) Cha... Max. 3.1e5 cps.

100 150 200m/z, Da

0.0

5.0e4

1.0e5

1.5e5

2.0e5

2.5e5

3.0e5

Inte

nsity, c

ps

177.1

80.0

149.3 159.0118.172.8 97.9

+EPI (202.10) Cha... Max. 1.4e5 cps.

100 150 200 250m/z, Da

0.0

2.0e4

4.0e4

6.0e4

8.0e4

1.0e5

1.2e51.4e5

Inte

ns

ity, cp

s202.1

184.1175.0

131.0139.1

156.070.9 90.8

+EPI (202.10) Cha... Max. 5.7e4 cps.

100 150 200 250m/z, Da

0.0

1.0e4

2.0e4

3.0e4

4.0e4

5.0e45.7e4 202.1

130.1114.8

105.0 127.9 167.273.8

+EPI (216.10) Cha... Max. 7.4e4 cps.

100 150 200 250 300m/z, Da

0.0

2.0e4

4.0e4

6.0e4

7.4e4

Inte

nsity, c

ps

216.2

170.0

133.9188.2

76.9129.1 154.0 198.296.1

+EPI (284.20) Cha... Max. 8.2e4 cps.

100 150 200 250 300 350m/z, Da

0.0

2.0e4

4.0e4

6.0e4

8.0e4

Inte

ns

ity, cp

s

284.3

252.0

176.0

134.0 163.1105.0 266.2

MetforminFit 57.8%

CotinineFit 76.8%

SimazineFit 83.8%

MetolachlorFit 87.9%

ThiabendazoleFit 94.2%

AtrazineFit 94.9%

LC-MS/MS Screening – Urban Water Sample

Scheduled MRM™ – EPI

?

21 © 2010 AB SCIEX

XIC of +MRM (158 pairs): 130.1... Max. 1.8e5 cps.

2 4 6 8 10Time, min

0.0

5.0e4

1.0e5

1.5e5

1.8e5 0.6

+EPI (130.10) Charge (+0) CE ... Max. 1.2e6 cps

80 100 120 140 160 180 200m/z, Da

0.00

2.00e5

4.00e5

6.00e5

8.00e5

1.00e6

1.20e6

Inte

nsity, cp

s

88.9

70.9

68.9112.083.9

75.8130.2

XIC of +MRM (158 pairs): 130.1... Max. 2.7e4 cps.

2 4 6 8 10Time, min

0.0

1.0e4

2.0e4

3.0e4

4.0e4

5.0e4

0.7

+EPI (130.00) CE (20): Exp 1, ... Max. 1.1e6 cps

80 100 120 140 160 180 200m/z, Da

0.00

2.00e5

4.00e5

6.00e5

8.00e5

1.00e6

1.14e6In

ten

sity, cp

s71.0

130.2

85.168.0

113.0

66.4 132.0

LC-MS/MS Screening – MRM vs. EPI Identification

Standard 1μg/LMRM ratio 0.083

Water sample 1μg/LMRM ratio 0.082

Library spectrum(Metformin)

Unknown spectrum

?

22 © 2010 AB SCIEX

General Unknown Screeningand Quantitation

23 © 2010 AB SCIEX

4 . 7

9 . 2

7 . 2

8 . 5

9 . 71 4 . 46 . 20 . 8

1 2 . 59 . 91 1 . 1

3 . 91 3 . 1 1 3 . 9

1 0 . 5

6 . 6

8 . 2

2 . 9 4 . 10 . 5 7 . 4

5 . 82 . 2

5 . 2

1 . 8

4 . 7

9 . 2

7 . 2

8 . 5

9 . 71 4 . 46 . 20 . 8

1 2 . 59 . 91 1 . 1

3 . 91 3 . 1 1 3 . 9

1 0 . 5

6 . 6

8 . 2

2 . 9 4 . 10 . 5 7 . 4

5 . 82 . 2

5 . 2

1 . 8

4 . 7

9 . 2

7 . 2

8 . 5

9 . 71 4 . 46 . 20 . 8

1 2 . 59 . 91 1 . 1

3 . 91 3 . 1 1 3 . 9

1 0 . 5

6 . 6

8 . 2

2 . 9 4 . 10 . 5 7 . 4

5 . 82 . 2

5 . 2

1 . 8 intensity threshold, DBS

297

159

69 173255

17620181 141109 115

Threshold

Library Search

EMS survey

EPI

General Unknown Screening using a Non-Target Peak Finding Algorithm in Cliquid® Software

24 © 2010 AB SCIEX

Comparison of chromatograms and mass spectra

TIC of +MRM (53 pairs): Exp 1, from Sample 9 (EDC River 2 Influent) of Samples POS mode_1EPI.wiff (Turbo Spray) Max. 5.2e5 cps.

1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20Time, min

0.0

5.0e4

1.0e5

1.5e5

2.0e5

2.5e5

3.0e5

3.5e5

4.0e5

4.5e5

5.0e58.17

6.42 7.626.24

1.74 5.4610.06

7.14 8.39 10.58

TIC of +MRM (53 pairs): Exp 1, from Sample 10 (EDC River 2 Effluent) of Samples POS mode_1EPI.wiff (Turbo Spray) Max. 9.9e5 cps.

1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20Time, min

0.0

1.0e5

2.0e5

3.0e5

4.0e5

5.0e5

6.0e5

7.0e5

8.0e5

9.0e5

9.9e5 8.18

5.45 7.64

1.735.27 6.25

4.58 10.071.90 6.45

7.174.132.36

+EMS: Exp 1, 0.010 to 19.238 min from Sample 1 (GUS Testmix in urine extract (150ng/mL)) of Data Forensic samples ST Boniface_08.... Max. 8.1e5 cps.

100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480 500 520 540 560 580 600m/z, amu

1.0e5

2.0e5

3.0e5

4.0e5

5.0e5

6.0e5

7.0e5

8.0e5195.1

149.2

114.1153.1

432.2

304.2138.1

374.3 470.2211.2 416.3171.1 287.2235.2 309.1 335.2120.1251.2 346.3177.1156.1 311.2 429.2301.2123.1 227.2 448.2379.2193.2 475.1273.1 365.2355.2144.1 185.2 315.2298.2 413.3130.1 449.3385.2 445.2242.3 494.4267.2 467.2 540.2 563.3 573.2

+EMS: Exp 1, 8.024 to 29.929 min from Sample 1 (GUS Testmix in urine extract (150ng/mL)) of Data Forensic samples ST Boniface_08.... Max. 1.6e6 cps.

100 120 140 160 180 200 220 240 260 280 300 320 340 360 380 400 420 440 460 480 500 520 540 560 580 600m/z, amu

2.0e5

4.0e5

6.0e5

8.0e5

1.0e6

1.2e6

1.4e6

1.6e6 149.0

332.4 432.2360.4153.1 305.2287.2 374.3195.1 470.2416.3363.2124.1 338.4330.2 429.2251.2211.2 391.3311.2167.2 284.3201.1 475.1427.3369.2155.2 522.5357.2 536.2 583.2105.1 423.2 485.3

2 unknown samplesChromatograms (TIC) Mass spectra

25 © 2010 AB SCIEX

PCA Explanation 1

x

y

2 dimensional plot

26 © 2010 AB SCIEX

PCA Explanation 2

x

y

z

3 dimensional plot

27 © 2010 AB SCIEX

PCA Explanation 3

xy

z(0, 0, 0)

PC1

PC1 Score

PC1 = 0.1 x + 0.3 y +0.95 z

PC1

28 © 2010 AB SCIEX

Analysis of “Street Cocaine” Samples

Cocaine

Procaine

Diltiazem

BenzoylecgonineSample 1

Sample 2

Sample 3

Cocaine

Procaine

Diltiazem

BenzoylecgonineSample 1

Sample 2

Sample 3

Principal Components Analysis (PCA) – scores and loadings plot

29 © 2010 AB SCIEX

Samples from wilderness areas with extensive recreational use

Increasing urbanity of samples

Drinking water produced from river bank filtrate during flood

DEET

Screening for Unexpected PPCP

Distribution of the insect repellent DEET

3.3µg/L2.4µg/L2.5µg/L

3.6µg/L

2.6µg/L

30 © 2010 AB SCIEX

Quantitation of Benzoylecgonine (Metabolite of Cocaine) in 70 Water Samples

0 .00 0

0 .02 5

0 .05 0

0 .07 5

0 .10 0

0 .12 5

0 .15 0

0 .17 5

0 .20 0

Sam ple

BE

Con

cen

trat

ion

(µg/

Std. 0.1µg/L

Drinking water

Rivers

Creeks

Zermatt

Berlin

Phi

lade

lphi

aR

io d

e Ja

neiro

Rom

e Vie

nna

San

ta F

e

Toro

nto

Dre

sdenCanoe Lake (Algonquin)

Lake ZürichLakes

0 .00 0

0 .02 5

0 .05 0

0 .07 5

0 .10 0

0 .12 5

0 .15 0

0 .17 5

0 .20 0

Sam ple

BE

Con

cen

trat

ion

(µg/

Std. 0.1µg/L

Drinking water

Rivers

Creeks

Zermatt

Berlin

Phi

lade

lphi

aR

io d

e Ja

neiro

Rom

e Vie

nna

San

ta F

e

Toro

nto

Dre

sdenCanoe Lake (Algonquin)

Lake ZürichLakes

31 © 2010 AB SCIEX

Cliquid® – General Unknown Screening

32 © 2010 AB SCIEX

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

33 © 2010 AB SCIEX

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.

© 2010 AB SCIEX.

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