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Subhra Bhattacharya, Eric Oliver and Stephen C. Roemer Thermo Fisher Scientific – Fisher Chemical, One Reagent Lane, Fair Lawn, NJ Headspace Grade Solvents for Trace Analysis of Organic Volatile Chemicals

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Page 1: Headspace Grade Solvents for Trace Analysis of Organic Volatile … · 2020. 9. 21. · – Detector: flame ionization detector (FID) – Detector temperature: 250º C – Injector

Subhra Bhattacharya, Eric Oliver and Stephen C. Roemer Thermo Fisher Scientific – Fisher Chemical, One Reagent Lane, Fair Lawn, NJ

Headspace Grade Solvents for Trace Analysis of Organic Volatile Chemicals

Page 2: Headspace Grade Solvents for Trace Analysis of Organic Volatile … · 2020. 9. 21. · – Detector: flame ionization detector (FID) – Detector temperature: 250º C – Injector

Material and MethodsAbstract

Headspace GC analysis is a common practice in the pharmaceutical industry to detect residual solvents. Per United States Pharmacopoeia (USP), residual solvents in pharmaceuticals are defined as organic volatile chemicals that are used or produced in the manufacturing of drug substances or excipients. Since residual solvents are difficult to remove completely from drug products, the amount of residual solvent should be evaluated by headspace GC analysis. Based on their toxicity effects, residual solvents are classified as Class 1 (most toxic), Class 2 and Class 3. In headspace GC analysis, the pharmaceutical compound of interest is often dissolved in a high boiling solvent to isolate trace amounts of volatile components. Although water is the most common solvent for this purpose, other solvents can be used when solubility of the pharmaceutical compound is an issue.

We have evaluated five different solvents for headspace analysis. The solvents are water, dimethyl sulfoxide (DMSO), N,N-dimethylformamide (DMF), N,N-dimethylacetamide (DMAC) and 1-methyl-2-pyrrolidone (NMP). The purpose of our study is to qualify these high purity solvents for residual solvent analysis in pharmaceuticals. Four different pain medications were purchased from Walgreens and residual solvent analysis performed using DMSO and water. Our results showed that all five headspace solvents are free of trace level impurities and qualified to detect volatile organic components at trace level from pharmaceutical compounds.

• Solvents: All GC headspace grade solvents were from Thermo Fisher Scientific – Fisher Chemical,Fair Lawn, NJ

GC Headspace

Reagent Fisher Chemical

Grade Pack Size PackagingFisher Scientific

Cat. No

Water GC Headspace 1L amber glass W10-1

DMSO, Dimethyl Sulfoxide GC Headspace 1L amber glass D139-1

DMF, Dimethyl Formamide GC Headspace 1L amber glass D133-1

DMAC, Dimethyl Acetamide GC Headspace 1L amber glass D160-1

NMP, N-methyl Pyrrolidone GC Headspace 1L amber glass N140-1

For more information about these products please visit www.fisherchemical.com

• Standards: Class 1 (catalog # PHR1063) and Class IIA (catalog # PHR1064) residual solvent standard mixfrom Sigma-Aldrich, St. Louis, MO

• Samples: pain medication from Walgreens

1. Ibuprofen

2. Acetaminophen

3. Aleve

4. Aspirin

• Sample preparation:

1. Ten tablets were dissolved in 10 mL of water and the mix centrifuged. Supernatant (2 mL) wastransferred to a 20 mL headspace GC (HSGC) vial.

2. Ten tablets were dissolved in a mixture of water and DMSO (50:50). The mixture was centrifuged and thesupernatant transferred to a 20 mL HSGC vial.

Headspace GC-FID run conditions

• Instrument: Thermo Scientific Trace GC Ultra equipped with headspace RSH auto sampler

– Column: ZB-624, 30 m x 0.25 mm x 1.4 micron

– Detector: flame ionization detector (FID)

– Detector temperature: 250º C

– Injector temperature: 200º C

– Syringe volume: 2.5 mL

– Injection volume: 1.0 mL

– Split ratio: 20

– Agitator temperature: 90º C

– Incubation time: 5 min

– Hydrogen: 35, Air: 350, Nitrogen: 40

– Oven temperature:

Initial 40º C & hold 5 min

Ramp 10º C per min

Final 240º C & hold 10 min

2 3

For a limited time: Buy1 Case, Get 1 Case on GC HeadSpace sovlents! Please visit: www.fishersci.com/solventsale to redeem today!

Page 3: Headspace Grade Solvents for Trace Analysis of Organic Volatile … · 2020. 9. 21. · – Detector: flame ionization detector (FID) – Detector temperature: 250º C – Injector

Results and DiscussionResults and Discussion

• Headspace GC-FID run of Class 1 and Class IIA residual standards (without any dilution) in DMSO isshown in Fig. 1. All five peaks of the Class 1 residual solvent mixture were detected using the method; the14 peaks from the Class IIA residual solvent mixture were also detected in the same method. The residualsolvent peaks are eluted before the DMSO peak (at 10.27 minutes).

• Fig. 2 shows an overlay of the expanded chromatograms of DMSO solvent with Class 1 residual solventstandard mix, namely 1 – 5 ppm concentration, 100 – 500 ppm concentration, and the Class IIA standardmix at 100 – 1600 ppm concentration. This data clearly shows that there are no trace amounts ofextraneous peaks present in the HSGC solvent.

• Class IIA residual solvent standard mix was diluted further, and the final concentration of components werewithin the 1 – 16 ppm range. A comparison of this lower concentration standard mix relative to the DMSOblank shows a clean solvent baseline without interference from extraneous peaks (Fig. 3).

• Figs. 4 – 7 show the blank HSGC-FID run of each solvent and the Class 1 and Class IIA standards in thesame solvent. No extraneous peaks were observed in any of the solvents.

• An HSGC-FID analysis of all four pain medications is provided in Fig. 8. Some common peaks wereobserved in all samples; only in the Aleve solution a peak at 8.40 minutes was found different than theother samples.

• Fig. 9 provides the HSGC-MS spectra of the 8.40 min peak from Aleve sample (run in a different columnusing a different method).

• An HSGC-FID analysis of a toluene standard at 1 ppm concentration showed the same retention as theunknown peak in Aleve samples. Moreover, GC-MS spectra of the unknown peak and toluene standard areidentical, which confirms the presence of toluene in the Aleve material. However, the amount of toluene inAleve is less than 1 ppb, which is much lower than the recommended level of USP (Fig. 10).

Figure 1. Class 1 and Class 2 Solvent Standards by GC-FID Headspace

Class 1 solvents mix Full scalefigure 1RT: 0.00 - 25.02

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7.412.511.56 9.370.14 5.062.93 16.0715.52 16.71 17.677.57 18.8014.37 20.50 21.09 22.2010.74 23.5012.20

8.2710.01

1.55

5.65

10.279.68

7.125.323.25

9.504.842.81

7.4124.7323.9122.6221.4419.3918.5917.3616.5515.6714.346.18 13.5410.732.400.99 9.154.72

NL:4.28E5Channel 2 Analog 2 Class-I_residual-solvent-standard-01

NL:1.61E5Channel 2 Analog 2 class-iia_residual-solvent-standard-01

RT: 0.04 - 10.99

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6.26

10.275.86 7.412.51 10.361.56 9.371.280.14 5.062.930.45 4.852.02 3.28 3.83 4.03 6.976.39 7.57 8.03 8.41 8.75 9.57

8.27 10.01

1.555.65

10.279.689.587.125.323.259.504.842.81 7.416.182.400.99 8.371.72 9.157.746.400.17 4.723.34 4.33

NL:4.28E5Channel 2 Analog 2 Class-I_residual-solvent-standard-01

NL:1.61E5Channel 2 Analog 2 class-iia_residual-solvent-standard-01

Class 2 solvents mix

Expanded 1-1 1-2

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1-1 – 1,1-Dichloroethene1-2 – 1,1,1,-Trichloroethane1-3 – Carbon tetrachloride1-4 – Benzene1-5 – 1,2-Dichloroethane

2-1 – Methanol2-2 – Acetonitrile2-3 – Methylene chloride2-4 – Trans-1,2-Dichloroethene2-5 – Cis-1,2-dichloroethane2-6 – Tetrahydrofuran2-7 – Cyclohexane2-8 – Methylcyclohexane2-9 – 1,4-Dioxane2-10 – Toluene2-11 – Chlorobenzene2-12 – Ethylbenzene2-13 – m-Xylene, p-xylene2-14 – o-Xylene

Figure 2. DMSO Neat, Class 1 and Class IIA Standard MixRT: 0.05 - 11.10

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0.98 10.580.14 9.47 10.179.271.19 2.20 8.877.651.74 8.457.422.49 3.03 6.863.44 3.67 4.61 6.394.14 5.01 5.23 6.12

10.319.321.00 6.13 8.442.38 5.581.58 9.508.22 8.897.306.966.735.290.16 4.854.483.863.443.141.94

2.40 6.175.63

9.356.265.86 10.490.99 9.51 9.957.442.52 9.220.16 8.918.307.716.514.531.28 7.002.17 3.04 4.951.73 3.49 4.30 5.47

9.679.58

3.25

5.34 9.504.832.95

10.369.362.82 7.410.990.14 9.121.73 7.506.20 6.823.83 4.38 4.94

NL:4.39E4Channel 2 Analog 2 DMSO_headspace_100to1

NL:1.89E5Channel 2 Analog 2 class-i_1-5ppm_hsfid_20to1_in_dmso

NL:4.86E4Channel 2 Analog 2 class-i~100-500ppm_83to1split_in_dmso

NL:4.64E4Channel 2 Analog 2 class-iia_100-1600ppm_83to1split_in_dmso

DMSO blank

Class 1 standard (1 – 5ppm in DMSO)

Class 1 standard (100 – 500 ppm in DMSO)

Class IIA standard (100 – 1600 ppm in DMSO)

Figure 3. DMSO and Class IIA Standard Mix at Lower Concentration

Class IIA standard mix (1 – 16 ppm)in DMSO

BlankDMSO

4 5

Page 4: Headspace Grade Solvents for Trace Analysis of Organic Volatile … · 2020. 9. 21. · – Detector: flame ionization detector (FID) – Detector temperature: 250º C – Injector

Results and DiscussionResults and Discussion

Figure 4. DMAC Neat, Class 1 and Class IIA Standard Mix Figure 5. DMF Neat, Class 1 and Class IIA Standard Mix

RT: 0.01 - 9.57

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0.970.15 0.69 1.48 1.72 2.612.02 2.77 3.20 3.47 3.80 4.28 8.887.69 8.554.56 8.037.104.78 6.865.31 5.53 6.456.00

2.40 6.185.64 6.270.990.37 9.197.44 8.918.572.521.28 8.277.867.151.89 4.203.29 3.85 5.264.49 4.91

7.12

8.261.553.25 5.334.832.952.82 7.420.99 8.987.49 8.350.16 1.25 6.541.70 6.795.872.05 3.42 4.293.760.53

NL:2.93E5Channel 2 Analog 2 N,N-DMF_headspace_100to1

NL:3.32E5Channel 2 Analog 2 class-i~100-500ppm_83to1split_in_nn-dmf

NL:3.03E5Channel 2 Analog 2 class-iia_100-1600ppm_83to1split_in_nn-dmf

Expanded

DMF blank

Class 1 standard

Class 1 standard

Class IIA standard

Class IIA standard

DMF blank

RT: 0.00 - 11.28

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0.970.17 10.539.580.48 1.10 9.351.96 10.048.608.367.732.49 7.522.72 7.146.723.16 3.90 6.335.874.21 4.48 5.59

2.40

6.18

5.64

6.27

5.860.99 10.630.15 10.007.452.52 9.598.877.77 8.280.41 1.69 6.57 6.793.692.04 3.35 4.724.13 5.45

5.33

9.679.58

4.83

2.94

9.50

2.827.42

9.380.98 10.609.250.15 1.72 8.142.34 6.460.83 3.32 6.676.193.95 4.47

NL:2.46E5

Channel 2 Analog 2 DMA_headspace_100to1

NL:2.60E5

Channel 2 Analog 2 Class-I~100-500ppm_83to1Split_in_DMA

NL:2.23E5

Channel 2 Analog 2 class-iia_100-1600ppm_83to1split_in_dma

DMAC blank

Class 1

Class IIA

6 7

Page 5: Headspace Grade Solvents for Trace Analysis of Organic Volatile … · 2020. 9. 21. · – Detector: flame ionization detector (FID) – Detector temperature: 250º C – Injector

Results and DiscussionResults and Discussion

Figure 6. Water Neat, Class 1 and Class IIA Standard Mix

RT: 0.00 - 25.02

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21.66 22.34 24.1420.4119.8819.2018.1216.5915.7515.28

14.9914.80

14.6014.39

14.0613.80

13.3412.8510.73

0.99 10.541.02 9.747.03 8.202.33 3.35 4.73 6.706.27

6.17

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5.64

9.3625.0123.2921.5420.5519.5718.5618.0616.0415.6514.5213.5310.400.99 12.397.442.52 9.281.28 5.034.14

10.008.26

1.56

5.333.25 9.504.83 5.652.95

7.122.82 24.6123.6722.8021.6019.8219.2418.1717.1016.057.42 10.29 15.0214.3113.230.99 9.341.75 7.013.35

NL:8.73E3Channel 2 Analog 2 headspace_water_v-2

NL:8.47E3Channel 2 Analog 2 class-i~100-500ppm_83to1split_in_water

NL:1.56E4Channel 2 Analog 2 class-iia_100-1600ppm_83to1split_in_water

RT: 0.06 - 10.50

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1.02 10.189.741.29 9.287.031.57 8.708.208.142.33 6.93 7.832.39 3.15 3.35 3.67 4.733.98 4.79 6.705.21 6.266.24

6.276.17

2.40

5.64

9.36

5.86 10.400.99 9.527.442.52 9.280.16 7.62 8.968.011.28 6.543.010.70 5.03 6.801.52 2.34 4.143.37 4.593.7210.008.26

1.56

5.333.25 9.504.83 5.652.95

7.122.82 7.42 10.290.990.16 9.431.75 8.777.951.270.49 2.51 7.013.35 3.89 6.614.27 5.905.24

NL:6.20E3Channel 2 Analog 2 headspace_water_v-2

NL:8.47E3

Channel 2 Analog 2 class-i~100-500ppm_83to1split_in_water

NL:1.56E4Channel 2 Analog 2 class-iia_100-1600ppm_83to1split_in_water

Class 1 standard

Class IIA standard

Water blank

Expanded from 1-10 minutes

Figure 7. NMP Neat, Class 1 and Class IIA Standard Mix

Class 1 standard

Class IIA standard

NMP blank

Expanded

RT: 0.00 - 13.76

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13.7012.200.97 10.37 12.000.16 11.129.524.363.923.58 8.241.21 7.95 8.642.54 6.874.692.14 6.525.62

12.15

2.40 10.296.175.63 6.27 12.25 13.670.99 10.53 11.9410.017.442.520.13 9.058.731.61 8.204.774.413.21

12.15

5.65

7.12

8.261.55 10.0010.283.25 9.675.33 9.574.832.95 7.41 10.36 13.5312.240.99 11.7911.231.720.14 8.996.28 8.156.613.32 4.73

NL:5.68E4Channel 2 Analog 2 N-MP_headspace_100to1

NL:5.33E4Channel 2 Analog 2 class-i~100-500ppm_83to1split_in_n-mp

NL:5.45E4Channel 2 Analog 2 class-iia_100-1600ppm_83to1split_in_n-mp

Time (min)

RT: 0.08 - 13.69

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13.5612.200.97 10.37 12.0011.580.16 9.524.363.923.58 8.241.21 9.297.952.54 6.874.692.14 6.525.62

6.27

12.25 13.670.99 10.53 11.9410.017.442.52 9.950.13 9.058.731.61 7.13 8.202.832.26 4.774.41 5.033.98

2.82

7.41

13.5312.249.42 10.490.99 11.799.231.720.14 7.506.28 6.612.53 3.32 4.733.92

NL:5.68E4Channel 2 Analog 2 N-MP_headspace_100to1

NL:5.33E4Channel 2 Analog 2 class-i~100-500ppm_83to1split_in_n-mp

NL:5.45E4Channel 2 Analog 2 class-iia_100-1600ppm_83to1split_in_n-mp

Figure 8. Headspace Analysis of Pain Medications by GC-FID (Expanded)RT: 0.08 - 10.96

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 7.0 7.5 8.0 8.5 9.0 9.5 10.0 10.5Time (min)

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3.043.45 10.298.501.44 9.13 10.099.718.568.468.187.685.35 7.377.136.766.476.145.403.551.76 5.184.764.501.78 4.292.06 2.620.20 1.360.930.80

10.682.04

3.04

10.54

3.441.771.44 10.2910.098.19 9.569.198.707.667.496.806.475.363.572.89 5.92 7.094.020.84 2.22 5.034.17 4.770.35 1.11

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3.041.77 3.441.45 8.19 10.299.123.54 7.955.36 8.56 9.967.20 9.667.576.775.99 6.512.942.26 5.844.27 5.200.26 4.541.290.880.63

NL:6.73E3Channel 2 Analog 2 81315_water_acetaminophen_1

NL:6.85E3Channel 2 Analog 2 81415_dmso_acetaminofen_filtered_1

NL:1.09E4Channel 2Analog 281415_dmso_acetaminophen_nf2

RT:0.00 - 10.39

0.0 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 7.0 7.5 8.0 8.5 9.0 9.5 10.0Time (min)

58006000

6200640066006800700072007400

760078008000820084008600

570058005900600061006200630064006500660067006800690070007100

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3.03

3.441.44 10.211.772.04 5.330.16 3.55 4.20 4.52 5.432.662.47 5.010.710.51 5.75 9.871.02 9.136.11 7.056.33 6.84 9.757.49 8.31 8.937.76

2.04

8.40

3.041.771.44 3.430.120.35 0.91 2.271.33 2.65 3.54 8.184.423.88 4.98 5.324.59 5.675.92 10.296.116.436.677.007.277.517.74 9.12 10.208.49 9.58

NL:7.15E3Channel 2 Analog 2 81315_water_aleve_1

NL:8.65E3Channel 2 Analog 2 81415_dmso_aleve_

nf

RT:0.04 - 11.92

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 7.0 7.5 8.0 8.5 9.0 9.5 10.0 10.5 11.0 11.5Time (min)

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3.45 11.752.62 11.471.44 10.339.889.769.138.705.35 8.207.725.40 6.76 7.371.76 4.974.50 6.506.153.884.160.230.210.77 2.031.14 2.07

10.46

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0.340.590.87 1.451.77 3.45 4.964.02 5.022.24 4.49 5.725.936.08 10.896.54 8.196.937.307.50 8.23 9.12 11.639.62 10.29

NL:6.46E3Channel 2 Analog 2 81315_water_ibruprofen_1

NL:1.09E4Channel 2 Analog 2 81415_dmso_ibuprofen_nf

Acetaminophen

RT:0.04 - 11.90

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 7.0 7.5 8.0 8.5 9.0 9.5 10.0 10.5 11.0 11.5Time (min)

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3.46 11.7711.419.121.45 10.2910.238.93 9.831.78 8.708.198.125.36 7.474.10 4.594.88 5.88 7.436.613.90 6.532.962.060.33 0.94 2.12

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3.053.3310.90 11.633.451.45 11.411.76 10.298.200.35 0.88 3.56 9.12 10.099.648.715.41 7.584.96 8.144.674.41 5.74 6.812.95 6.046.272.34 7.38

NL:6.49E3Channel 2 Analog 2 81315_water_aspirin_1

NL:7.68E3Channel 2 Analog 2 81415_dmso_aspirin_filtered_1

Aspirin

Aleve Ibuprofen

Most of the peaks are common to all the tablets, but the peak at 8.40 minutes was observed for Aleve only.

Water extract top panel

Water/DMSO extract bottom panel

Water extract top panel

Water/DMSO extract bottom panel

Figure 9. Impurity Peak in Aleve Medication

HS_MS_Aleve_1 # 129 RT: 3.71 AV: 1 SB: 43 3.22-3.54 , 3.83-4.21 NL: 1.20E5T: + c EI Q3MS [35.000-500.000]

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89.0362.15 66.2645.90 78.22 107.1593.2274.2055.12 177.22 193.07152.56 163.52121.63 138.13

The peak at 8.40 min was only observed in Aleve solution.The sample was run in GC-MS to identify and the library search data showed similarity with toluene.

RT: 0.20 - 24.38

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3.43 10.900.24 8.184.42 4.98 5.45 10.29

NL:1.57E4Channel 2 Analog 2 81415_DMSO_Aleve_NF

8 9

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ConclusionsResults and Discussion

Figure 10. Aleve Peak Confirmation by Standard • The new Fisher Chemical headspace grade solvents included in our study are all highly purified

• No extraneous peaks are observed when the blank solvents were analyzed by GC-FID-HS

• All five solvents provided an interference free base line and are suitable for trace analyte detection

• HSGC analysis of pain medications demonstrated clearly that detection of parts per billion level impuritypeak could be accomplished using these headspace solvents

RT: 2.19 - 6.23

2.2 2.4 2.6 2.8 3.0 3.2 3.4 3.6 3.8 4.0 4.2 4.4 4.6 4.8 5.0 5.2 5.4 5.6 5.8 6.0 6.2Time (min)

0

1

2

3

4

5

6

7

8

9

10

11

12

0

1

2

3

4

5

6

7

8

9

10

11

12

3.80 4.965.02

5.253.34 5.36 5.503.412.59 5.532.25 2.30 6.175.862.66 2.84 5.982.93 4.05 4.343.03 3.64 4.14

4.90 4.963.83 5.11 5.26 5.45 5.542.572.20 5.862.35 2.62 2.81 3.32 4.12 4.382.88 3.24 3.59 5.99 6.18

NL:2.47E8TIC MS 1ppm_toluene

NL:4.78E8TIC MS Aleve

figure 10

Toluene standard peak and the unknown peak in Aleve showed same retention time in GC-FID and GC-MS. GC-MS spectra from both peaks are observed identical. This confirmed the presence of toluene. The amount of toluene in Aleve medication is less than 1 ppb, which is much lower than the USP concentration limit (890 ppm).

GC-FID GC-MS

1 ppm Toluene

Aleve solution

RT: 5.24 - 9.25 SM: 15G

5.4 5.6 5.8 6.0 6.2 6.4 6.6 6.8 7.0 7.2 7.4 7.6 7.8 8.0 8.2 8.4 8.6 8.8 9.0 9.2Time (min)

55455550555555605565557055755580558555905595560056055610

10000

20000

30000

40000

50000

60000

70000

80000

90000

Cou

nts

8.29

8.985.44 8.588.175.51 7.997.22 8.677.917.46 7.565.65 7.13 9.056.865.83 6.786.556.436.316.058.30 8.31

5.485.46

5.51

5.57

5.658.075.68

5.725.745.77 7.545.82 7.64 8.025.87 7.506.45 7.04 8.63 8.667.797.266.99 8.006.26 6.61 6.83 7.426.11 8.40 9.158.72 8.91

NL:9.84E4Channel 2 Analog 2 1ug-mL_Tol_in_N-MP

NL:5.61E3Channel 2 Analog 2 aleve-in-water-fid

Toluene

Aleve

40 50 60 70 80 90 100 110 120 130 140m/z

10

20

30

40

50

60

70

80

90

100

10

20

30

40

50

60

70

80

90

100 91.16

92.17

65.1639.38 63.13 89.12 93.1751.1445.17 66.19 77.11 85.07 106.2256.10 123.25 129.12112.35 137.8698.07

91.14

92.16

65.1439.26 93.1589.1351.15 62.2245.20 66.14 77.16 106.1485.13 112.2695.2157.09 117.92 140.11

NL: 2.29E6Aleve#106 RT: 3.83 AV: 1 SB: 24 3.39-3.59 , 4.07-4.24 T: + c EI Q3MS [35.000-500.000]

NL: 3.06E61ppm_toluene#106 RT: 3.83 AV: 1 SB: 31 3.44-3.70 , 4.04-4.27 T: + c EI Q3MS [35.000-500.000]

10 11

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4

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