Consumer Protection Report Released by: Nurman S KENRICO President Docket: CPR01 CONFIDENTIAL
July 1, 2024 Due to the increased number of complaints from users experiencing various health symptoms from using products obtained through commerce sites, Kenrico took the lead in consumer protection by obtaining samples from fifteen different brands and analyzing their contents. These fifteen brands, all manufactured in China, referred to as samples J15365-0, are sold under various names in the United States and are advertised as detoxification pads. The following test was performed: 1. Pyrolysis Gas Chromatography Mass Spectrometry (PYMS) Objective The goal of this analysis was to investigate the content of the samples J15365-0. Summary of Results No Sporolife was found in the samples. Instead, carcinogens such as acetaldehyde, benzene, and dermatitis-inducing agents like acetone and toluene were detected in all samples. Acetaldehyde and benzene are classified as carcinogens (cancer-causing chemicals) by the International Agency for Research on Cancer (IARC). Additionally, toxic compounds typically found in cigarette or cigarette butt powder such as 2Furfural, 1,2,4-Trimethylbenzene, 2-Methylphenol, p-Cresol, 2,5-Dimethylphenol were detected in all samples. The idea of introducing toxins into the body to fight other toxins is based on traditional chelating methods. While the body may experience short-term improvement, the long-term consequences include increased susceptibility to cancer and organ damage, which can significantly shorten one's lifespan. Furthermore, the concept of “detoxification pads” to remove toxins by these fifteen different brands, should be more accurately referred to as “retoxification pads”. "Retoxification" refers to the process or condition where, instead of removing toxins from the body as intended, new harmful toxins are introduced. This can occur when attempting to detoxify using methods or substances that are themselves toxic, ultimately leading to an increase in the overall
toxic load in the body rather than a reduction. USFDA strictly regulates these chemicals, and criminal charges can be filed against individuals and companies found guilty of selling dangerous products. Individual Test Results A summary of the individual test results is provided below. All accompanying data, including spectra, has been included in the data section of this report. PYMS Analysis by PYMS was conducted using a double shot technique. The double shot experiment consists of heating a sample to release volatiles which were then cryogenically trapped and then analyzed by GCMS. Following completion of the 1st pass analysis, the remaining portion of the sample was then heated above the decomposition temperature rapidly and pyrolyzed components were passed into a gas chromatography column and analyzed by mass spectroscopy. Prominent peaks found in PYMS typically include fragments of the polymer as well as monomer, antioxidants and other additives. Sample peaks were compared with over 796,613 reference compounds using the NIST/EPA/NIH mass spectral search program. Sample Preparation Approximately 0.7 mg of sample Powder in Sachet was placed into a flame-cleaned PYMS cup. The sample was analyzed without further preparation. An empty flame-cleaned PYMS cup was also subjected to PYMS analysis as an air blank. Results The sample was analyzed by PYMS to screen for presence of sporolife. The sample was pyrolyzed at 700 °C, which should be high enough for the decomposition of sporoplife.1 Based on journal articles about the PYMS analysis of sporolife provided by Kenrico LTD2,3, it is concluded that organic are major units present in sporolife. Therefore, both compounds together with their porolyzates, 4-vinylphenol (m/z 120) and 4-vinyl-2-methoxyphenol (m/z 150), were screened in the sample but were not detected. The absence of the marker compound suggests that the presence of sporolife in the sample is unlikely. The 1st heat (thermal desorption) and 2nd heat (pyrolysis) chromatograms with highlighted desorption and pyrolysis products are presented in Figure 1 and Figure 2, respectively. The best database matches for the major peaks detected in the chromatograms are compiled in Table 1. 1 Schenk, P.A., deLeeuw, J.W., Van, G.G., Haverkamp, J., Bouman, M., 1981. Proceedings of the Symposium on International Palynology Conference London,Vol. 5. pp. 225–237. 2 Wehling, K., Niester, Ch., Boon, J.J., Willemse, M.T.M., Wiermann, R., 1989. Planta, Vol. 179. pp, 376-380. 3 van Bergen, P.F., Blokker, P., Collinson, M.E., Damste, J.S.S., de Leeuw, J.W., 2004. The Evolution of Plant Physiology, Vol. 8. pp. 133-154
Figure 1. Overlay of the 1st heat PYMS chromatograms of Powder in Sachet and an air blank Figure 2. Overlay of the 2nd heat PYMS chromatograms of Powder in Sachet and an air blank
st nd Table 1. Identification of thermal and pyrolysis degradation products (1 and 2 heats) RT (mins) Probable ID CAS # Comment/Common Source Powder in Sachet 1st Heat 2nd Heat 0.646 0.586 Carbon dioxide 124-38-9 Decomposition product X 0.669 0.616 Acetaldehyde 75-07-0 Probable human carcinogen by IARC (International Agency for Research on Cancer) and flammable X 0.631 Acetone 67-64-1 Dermatitis and flammable X 0.737 0.661 3-Methylfuran 930-27-8 Fragrance (aroma) X 0.699 Benzene 71-43-2 Group I carcinogen by IARC, risk of Leukemia, and flammable X 0.714 2,5-Dimethylfuran 625-86-5 Solvent X 0.759 Toluene 108-88-3 Dermatitis and flammable X Table 1. Identification of thermal and pyrolysis degradation products (1 and 2 heats) RT (mins) Probable ID CAS # Comment/Common Source Powder in Sachet 1st Heat 2nd Heat 0.895 pXylene 106-42-3 Solvent X 1.001 2-Furfural 98-01-1 Fragrance (aroma) X 1.091 Acetic acid 64-19-7 Wood vinegar X 1.136 1,2,4-Trimethylbenzene 95-63-6 Aromatic/phenolic X 1.167 5-Hydroxy-2-pentanone 1071-73-4 X
st nd 1.250 1-Propenylbenzene 637-50-3 Aromatic/phenolic X 1.310 Phenol 108-95-2 Aromatic/phenolic X 1.363 2-Furanmethanol 98-00-0 Potential cellulose related X 1.491 2-Methylphenol 95-48-7 Aromatic/phenolic X 1.604 p-Cresol 106-44-5 Aromatic/phenolic X 1.846 1-Methyl-3H-indene 767-60-2 Aromatic/phenolic X 1.951 2,5-Dimethylphenol 95-87-4 Aromatic/phenolic X
Analysis Conditions PYMS Sample was analyzed using a Agilent 6890 gas chromatograph in conjunction with a 5975B mass selective detector using a Frontier Laboratories double shot Pyrolyzer model PY3030D. Data acquisition was accomplished using MassHunter software. Sample peaks were compared with over 796,613 reference compounds using the NIST/EPA/NIH mass spectral search program. The following run conditions were applied for gas chromatographic analysis: Sample Size: ~0.7 mg Initial Delay: 2.0 minutes Initial Temperature: 50 ºC Final Temperature: 350 ºC Temperature Ramp Rate 1: 20 ºC per minute Hold Time: 15 minutes Pyrolysis Temperature: 1st pass =100-400 ºC, 2nd pass = 700 ºC Detector Temperature: 315 ºC Injector Split: 80:1 Mass Range: Low Mass = 30 High Mass = 700 Column: Ultra Alloy –PBDE Table 1. Identification of thermal and pyrolysis degradation products (1 and 2 heats) RT (mins) Probable ID CAS # Comment/Common Source Powder in Sachet 1st Heat 2nd Heat 2.125 4,7-Dimethylbenzofuran 28715-26-6 Aromatic/phenolic X 2.736 5-Hydroxymaltol 1073-96-7 Cellulose related X 3.189 5-Hydroxymethylfurfural 67-47-0 Cellulose related X 6.939 3.803 Levoglucosan 498-07-7 Cellulose related X 7.8-12 Alkyl polyethylene glyocol (PEG) compounds (m/z 45, 59, 73, 89, 103, 133, 177) N.A. Surfactant related X 4.57- 9.94 Potential aromatic ester related (m/z 60, 77, 91, 115, 128, 165, 196, 213) N.A. Aromatic fatty acid ester related X
Closing Comments Kenrico’ reports are issued solely for the use of the clients to whom they are addressed. No quotations from reports or use of the Kenrico name is permitted except as authorized in writing.
PYMS Data Page 9 of 84
Qualitative Analysis Report 0 0 0 Fragmentor Voltage Collision Energy Ionization Mode Unspecified Fragmentor Voltage Collision Energy Ionization Mode Unspecified Fragmentor Voltage Collision Energy Ionization Mode Unspecified ATUNE.U 7.02.24 True User Chromatograms MassHunter GC/MS Acquisition B.07.03.2129 18May-2015 Copyright © 19892014 Agilent Technologies, Inc. Column3 Sample Amount TuneName MSFirmwareVersion RunCompletedFlag Expected Barcode Dual Inj Vol TunePath OperatorName Acquisition SW Version Column4 C:\MassHunter\GCMS\1\5975\ ZJL IRM Calibration Status Not Applicable DA Method Default_Zejing.m Comment Column3 Column4 Instrument Name PYMS User Name ZJL Acq Method PYMS.M Acquired Time 8/27/2019 10:56:17 AM Data Filename blk1 py1.D Sample Name blk Sample Type Position 6 Page 1 of 2 Printed at: 10:57 AM on: 8/29/2019 Page 10 of 84
Qualitative Analysis Report 0 0 Fragmentor Voltage Collision Energy Ionization Mode Unspecified --- End Of Report --- Fragmentor Voltage Collision Energy Ionization Mode Unspecified Page 2 of 2 Printed at: 10:57 AM on: 8/29/2019 Page 11 of 84
Qualitative Analysis Report 0 0 0 Fragmentor Voltage Collision Energy Ionization Mode Unspecified Fragmentor Voltage Collision Energy Ionization Mode Unspecified Fragmentor Voltage Collision Energy Ionization Mode Unspecified ATUNE.U 7.02.24 True User Chromatograms MassHunter GC/MS Acquisition B.07.03.2129 18May-2015 Copyright © 19892014 Agilent Technologies, Inc. Column3 Sample Amount TuneName MSFirmwareVersion RunCompletedFlag Expected Barcode Dual Inj Vol TunePath OperatorName Acquisition SW Version Column4 C:\MassHunter\GCMS\1\5975 \ ZJL IRM Calibration Status Not Applicable DA Method Default_Zejing.m Comment Column3 Column4 Instrument Name PYMS User Name ZJL Acq Method PYMS.M Acquired Time 8/27/2019 11:37:37 AM Data Filename blk1 py2.D Sample Name blk Sample Type Position 6 Page 1 of 2 Printed at: 10:58 AM on: 8/29/2019 Page 12 of 84
Qualitative Analysis Report 0 0 Fragmentor Voltage Collision Energy Ionization Mode Unspecified --- End Of Report --- Fragmentor Voltage Collision Energy Ionization Mode Unspecified Page 2 of 2 Printed at: 10:58 AM on: 8/29/2019 Page 13 of 84
Qualitative Analysis Report 0 216.9 408.2 250.7 83.4 79.3 89.3 70.3 61.8 47.6 253.1 650.3 Signal To Noise 1218.9 173.8 144.7 172.5 238.9 204.4 140.1 1.67 4.43 4.9 1.33 3.13 10.61 5.89 1.09 1.35 0.6 0.75 0.55 0.48 Area % 7.34 0.67 0.62 0.66 1.27 2489570.06 5849221.42 19801874.31 10997860.97 3121959.58 1128792.13 1402378.37 1022342.8 903902.1 8271097.68 9142973.67 Area 13694966.63 1253752.36 1150019.25 1233848.94 2371443.01 2037148.81 2527377.05 813429.9 2596332.71 6670744.91 2224395.77 4186741.9 2571814.81 855252.61 2096488.86 1437314.58 916408.34 721312.89 633932.75 488659.18 Height 12502002.65 1782831.62 1484026.34 1769362.18 2450947.42 1.144 1.212 1.484 1.725 1.793 0.827 0.872 0.91 0.948 1.061 1.114 End 0.661 0.676 0.691 0.706 0.744 0.767 0.804 1.755 1.001 1.091 1.121 1.167 1.363 1.627 0.752 0.782 0.82 0.835 0.903 0.925 RT 0.646 0.669 0.684 0.699 0.737 1.114 1.144 1.212 1.484 1.725 0.804 0.827 0.872 0.91 0.948 1.061 Start 0.601 0.661 0.676 0.691 0.721 0.744 0.767 18 12 13 14 15 16 17 6 7 8 9 10 11 Peak 1 2 3 4 5 Fragmentor Voltage Collision Energy Ionization Mode Unspecified Integration Peak List ATUNE.U 7.02.24 True User Chromatograms MassHunter GC/MS Acquisition B.07.03.2129 18May-2015 Copyright © 19892014 Agilent Technologies, Inc. Column3 Sample Amount TuneName MSFirmwareVersion RunCompletedFlag Expected Barcode Dual Inj Vol TunePath OperatorName Acquisition SW Version Column4 C:\MassHunter\GCMS\1\5975 \ ZJL IRM Calibration Status Not Applicable DA Method Default_Zejing.m Comment Column3 Column4 Instrument Name PYMS User Name ZJL Acq Method PYMS.M Acquired Time 8/27/2019 1:01:53 PM Data Filename J15365-0 Powder in Sachet A py1.D Sample Name J15365-0 Powder in Sachet Sample Type Position 8 Page 1 of 3 Printed at: 12:05 PM on: 8/29/2019 Page 14 of 84
Qualitative Analysis Report 0 0 Fragmentor Voltage Collision Energy Ionization Mode Unspecified Fragmentor Voltage Collision Energy Ionization Mode Unspecified 10.6 12.4 8.9 9.8 3.9 4.9 60.6 36.1 47 26.3 41.5 6.8 72.4 64.6 50.2 45.6 343.9 136.1 110.9 67.1 93.2 112.3 197.2 96.4 111.3 0.09 0.2 3.14 0.07 0.36 0.64 0.24 0.51 100 12.59 4.09 2.48 3.58 1.74 22.74 9.99 6.48 6.61 3.75 3.95 4.88 3.91 3.63 8.25 7.92 681287.61 1188753.98 453164.1 943257.91 174730.42 372820.06 7632627.37 4628832.16 6682021.65 3243390.08 5870970 128778.79 12090225.82 12344815.83 6995903.24 7378906.39 186702377.1 23513936.94 7300315.82 6768702.43 15397735.42 14795271.72 42450777.11 18650443.9 9105586.11 40300.9 49873.67 426167.76 69244.24 108385.13 127055.01 91109.45 100654.28 3527250.11 1396201.14 621850.99 370778.83 482016.35 269897.74 2022765.51 988509.84 742391.9 662432.34 515052.06 467773 1141301.29 1137784.13 688770.75 956376.87 1152246.61 9.807 10.199 10.637 10.999 11.407 11.769 7.83 8.139 8.615 8.954 9.362 9.52 4.117 4.525 4.796 5.098 7.06 7.445 2.087 2.268 2.608 2.872 3.43 3.808 1.951 11.308 11.452 9.007 9.467 9.746 9.845 10.546 10.712 6.939 7.151 7.505 8.071 8.215 8.864 3.189 3.679 3.898 4.313 4.585 4.925 1.884 1.982 2.17 2.532 2.736 9.611 9.807 10.448 10.644 11.278 11.407 7.452 7.845 8.139 8.622 8.954 9.407 3.808 4.117 4.525 4.796 5.098 7.068 1.951 2.087 2.268 2.608 2.872 3.43 1.793 42 43 36 37 38 39 40 41 30 31 32 33 34 35 24 25 26 27 28 29 19 20 21 22 23 Page 2 of 3 Printed at: 12:05 PM on: 8/29/2019 Page 15 of 84
Qualitative Analysis Report 0 0 --- End Of Report --- Fragmentor Voltage Collision Energy Ionization Mode Unspecified Fragmentor Voltage Collision Energy Ionization Mode Unspecified Page 3 of 3 Printed at: 12:05 PM on: 8/29/2019 Page 16 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 0.631-0.654 min, 4 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = 205 20 25 30 35 40 45 50 55 60 65 70 0 50 100 29 39 41 44 45 56 Hit 1 : Carbon dioxide CO2; MF: 951; RMF: 966; Prob 64.2%; CAS: 124-38-9; Lib: mainlib; ID: 15097. 20 25 30 35 40 45 50 55 60 65 70 0 50 100 22 28 29 44 45 C O O Hit 2 : Carbamic acid, monoammonium salt CH6N2O2; MF: 929; RMF: 951; Prob 25.4%; CAS: 1111-78-0; Lib: mainlib; ID: 15086. 20 25 30 35 40 45 50 55 60 65 70 0 50 100 22 28 44 45 NH2 O O NH4 Page 17 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 0.661-0.676 min, 3 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1101 20 30 40 50 60 70 80 90 100 110 0 50 100 30 38 43 47 50 54 66 77 81 88 91 96 Hit 1 : 3-Methyl-1-penten-4-yn-3-ol C6H8O; MF: 597; RMF: 646; Prob 28.2%; CAS: 3230-69-1; Lib: mainlib; ID: 49911. 20 30 40 50 60 70 80 90 100 110 0 50 100 39 43 53 67 69 77 81 95 OH Hit 2 : Phosphorylethanolamine C2H8NO4P; MF: 595; RMF: 596; Prob 26.0%; CAS: 1071-23-4; Lib: mainlib; ID: 880. 20 30 40 50 60 70 80 90 100 110 0 50 100 28 30 42 47 51 55 61 65 69 73 78 81 85 93 98 106 O P O OH OH H2N Page 18 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 0.676-0.691 min, 3 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = 316 20 30 40 50 60 70 80 90 0 50 100 29 42 43 44 4749 52 55 70 74 85 Hit 1 : Acetaldehyde C2H4O; MF: 925; RMF: 940; Prob 89.4%; CAS: 75-07-0; Lib: mainlib; ID: 510. 20 30 40 50 60 70 80 90 0 50 100 21 26 28 29 30 42 43 44 45 O Hit 2 : Acetaldehyde C2H4O; MF: 922; RMF: 938; Prob 89.4%; CAS: 75-07-0; Lib: replib; ID: 188. 20 30 40 50 60 70 80 90 0 50 100 21 2628 29 3032 42 43 44 45 O Page 19 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 0.691-0.706 min, 3 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -298 20 30 40 50 60 70 80 90 100 110 120 130 140 150 0 50 100 29 39 44 48 59 66 68 72 74 142 Hit 1 : Furan C4H4O; MF: 747; RMF: 941; Prob 84.7%; CAS: 110-00-9; Lib: replib; ID: 722. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 0 50 100 26 29 34 39 42 50 68 O Hit 2 : Furan C4H4O; MF: 731; RMF: 902; Prob 84.7%; CAS: 110-00-9; Lib: mainlib; ID: 33250. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 0 50 100 29 39 42 49 68 O Page 20 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 0.721-0.744 min, 4 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -135 20 30 40 50 60 70 80 90 100 0 50 100 2931 38 39 42 43 45 49 51 53 54 63 67 72 7779 81 82 83 86 95 Hit 1 : Furan, 2-methylC5H6O; MF: 854; RMF: 863; Prob 76.9%; CAS: 534-22-5; Lib: replib; ID: 11697. 20 30 40 50 60 70 80 90 100 0 50 100 25 26 27 29 31 38 39 41 43 44 49 50 52 53 54 5557 63 666870 77 80 81 82 83 O Hit 2 : Furan, 2-methylC5H6O; MF: 845; RMF: 863; Prob 76.9%; CAS: 534-22-5; Lib: replib; ID: 11698. 20 30 40 50 60 70 80 90 100 0 50 100 26 27 28 31 38 39 43 44 49 51 53 54 56 63 66 71 77 80 81 82 83 O Page 21 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 0.744-0.767 min, 4 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -158 20 30 40 50 60 70 80 90 0 50 100 29 31 37 41 42 43 44 46 5254 56 69 72 74 78 Hit 1 : Methyl glyoxal C3H4O2; MF: 841; RMF: 869; Prob 57.4%; CAS: 78-98-8; Lib: replib; ID: 1703. 20 30 40 50 60 70 80 90 0 50 100 2628 29 30 37 41 42 43 44 53 56 72 O O Hit 2 : Acetic anhydride C4H6O3; MF: 781; RMF: 840; Prob 10.2%; CAS: 108-24-7; Lib: mainlib; ID: 6487. 20 30 40 50 60 70 80 90 0 50 100 26 29 31 41 42 43 44 60 87 O O O Page 22 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 0.767-0.804 min, 6 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1785 20 30 40 50 60 70 80 90 100 110 0 50 100 29 33 43 45 49 53 58 69 73 78 81 84 86 90 93 96 Hit 1 : 1,3-Dioxolane, 2-methylC4H8O2; MF: 629; RMF: 821; Prob 8.01%; CAS: 497-26-7; Lib: mainlib; ID: 40593. 20 30 40 50 60 70 80 90 100 110 0 50 100 29 43 55 58 73 87 O O Hit 2 : 1,3-Dioxolane, 2-ethylC5H10O2; MF: 626; RMF: 760; Prob 7.07%; CAS: 2568-96-9; Lib: replib; ID: 9539. 20 30 40 50 60 70 80 90 100 110 0 50 100 29 31 42 45 55 57 73 101 O O Page 23 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 0.804-0.827 min, 4 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -265 20 30 40 50 60 70 80 90 100 110 0 50 100 29 31 36 43 48 55 57 65 68 78 83 88 94 100 Hit 1 : 1,4-Dioxane C4H8O2; MF: 771; RMF: 855; Prob 80.3%; CAS: 123-91-1; Lib: mainlib; ID: 249. 20 30 40 50 60 70 80 90 100 110 0 50 100 24 28 31 43 55 58 69 88 O O Hit 2 : 1,4-Dioxane C4H8O2; MF: 763; RMF: 837; Prob 80.3%; CAS: 123-91-1; Lib: replib; ID: 99. 20 30 40 50 60 70 80 90 100 110 0 50 100 28 31 36 43 45 55 58 61 69 88 O O Page 24 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 0.827-0.872 min, 7 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1302 20 30 40 50 60 70 80 90 100 110 120 0 50 100 29 31 33 39 41 45 51 54 58 64 69 72 7578 84 86 89 91 97 102 110 Hit 1 : Dianhydromannitol C6H10O4; MF: 606; RMF: 659; Prob 12.1%; Lib: mainlib; ID: 55782. 20 30 40 50 60 70 80 90 100 110 120 0 50 100 41 43 47 58 60 69 73 77 81 86 98 103 114 119 HO HO O O Hit 2 : Imidazole, 4-fluoroC3H3FN2; MF: 600; RMF: 698; Prob 9.53%; CAS: 30086-17-0; Lib: mainlib; ID: 56172. 20 30 40 50 60 70 80 90 100 110 120 0 50 100 41 44 55 59 67 86 N NH F Page 25 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 0.872-0.910 min, 6 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1421 20 30 40 50 60 70 80 90 100 110 120 130 0 50 100 31 39 41 43 45 50 55 57 59 67 72 78 84 92 95 101 110 116 Hit 1 : 2-Heptanol, 3-methylC8H18O; MF: 600; RMF: 720; Prob 13.3%; CAS: 31367-46-1; Lib: mainlib; ID: 16815. 20 30 40 50 60 70 80 90 100 110 120 130 0 50 100 27 31 39 41 43 45 53 55 59 69 73 78 84 87 97 101 112 129 OH Hit 2 : 5-Hepten-2-ol, 6-methylC8H16O; MF: 594; RMF: 600; Prob 10.5%; CAS: 1569-60-4; Lib: replib; ID: 1339. 20 30 40 50 60 70 80 90 100 110 120 130 0 50 100 27 29 31 39 41 43 45 51 53 55 58 67 69 71 79 81 85 93 95 110 128 OH Page 26 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 0.910-0.948 min, 6 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -2259 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 32 39 53 65 71 79 96 108 116 124 133 147 163 177 191 207 Hit 1 : Tricyclo[2.2.1.0(2,6)]heptan-3-ol, 4,5,5-trimethylC10H16O; MF: 519; RMF: 621; Prob 6.53%; CAS: 62560-53-6; Lib: mainlib; ID: 68403. 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 31 43 55 67 81 91 95 108 124 135 152 OH Hit 2 : Phenol, 3-methylC7H8O; MF: 518; RMF: 790; Prob 6.27%; CAS: 108-39-4; Lib: replib; ID: 17090. 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 31 39 51 63 77 90 108 OH Page 27 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 0.948-1.061 min, 16 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = 278 20 30 40 50 60 70 80 90 100 110 120 130 0 50 100 29 39 42 5053 61 67 77 81 91 96 110 124 Hit 1 : Furfural C5H4O2; MF: 884; RMF: 901; Prob 60.8%; CAS: 98-01-1; Lib: mainlib; ID: 69377. 20 30 40 50 60 70 80 90 100 110 120 130 0 50 100 25 29 39 42 51 67 96 O O Hit 2 : Furfural C5H4O2; MF: 875; RMF: 893; Prob 60.8%; CAS: 98-01-1; Lib: replib; ID: 14690. 20 30 40 50 60 70 80 90 100 110 120 130 0 50 100 29 39 42 51 67 96 O O Page 28 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 1.076-1.114 min, 6 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -441 20 30 40 50 60 70 80 90 100 110 120 130 140 0 50 100 29 43 45 54 60 68 74 82 96 126 Hit 1 : Acetic acid C2H4O2; MF: 747; RMF: 755; Prob 45.3%; CAS: 64-19-7; Lib: replib; ID: 2024. 20 30 40 50 60 70 80 90 100 110 120 130 140 0 50 100 29 31 43 45 60 O OH Hit 2 : Acetic acid, methoxyC3H6O3; MF: 730; RMF: 741; Prob 24.7%; CAS: 625-45-6; Lib: replib; ID: 3935. 20 30 40 50 60 70 80 90 100 110 120 130 140 0 50 100 29 31 33 42 45 58 60 O OH O Page 29 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 1.114-1.144 min, 5 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1558 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 0 50 100 32 36 42 55 64 74 8085 95 110 123 177 Hit 1 : 1-Heptanone, 1-(2-furanyl)- C11H16O2; MF: 497; RMF: 699; Prob 14.4%; CAS: 5466-40-0; Lib: mainlib; ID: 87278. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 0 50 100 27 39 55 6873 81 95 110 123 137 151 180 O O Hit 2 : Furan, 2-ethyl-5-methylC7H10O; MF: 494; RMF: 765; Prob 12.7%; CAS: 1703-52-2; Lib: mainlib; ID: 68448. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 0 50 100 31 43 51 67 81 88 95 110 O Page 30 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 1.144-1.212 min, 10 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1116 20 30 40 50 60 70 80 90 100 110 120 130 140 0 50 100 29 43 47 54 5760 69 7477 82 84 89 98 102 122 128 Hit 1 : 2-Pentanone, 5-hydroxyC5H10O2; MF: 646; RMF: 696; Prob 18.6%; CAS: 1071-73-4; Lib: replib; ID: 2868. 20 30 40 50 60 70 80 90 100 110 120 130 140 0 50 100 27 31 39 43 54 58 61 69 84 87 O OH Hit 2 : Furan, 2,3-dihydro-5-methylC5H8O; MF: 640; RMF: 682; Prob 14.6%; CAS: 1487-15-6; Lib: mainlib; ID: 9701. 20 30 40 50 60 70 80 90 100 110 120 130 140 0 50 100 27 31 39 41 43 54 65 69 81 84 O Page 31 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 1.212-1.484 min, 37 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -799 20 40 60 80 100 120 140 160 180 200 220 240 260 280 0 50 100 29 43 55 69 81 98 110 126 137 179 281 Hit 1 : 2-Furanmethanol C5H6O2; MF: 685; RMF: 807; Prob 18.0%; CAS: 98-00-0; Lib: replib; ID: 1347. 20 40 60 80 100 120 140 160 180 200 220 240 260 280 0 50 100 29 41 53 69 81 98 OH O Hit 2 : 2-Furanmethanol C5H6O2; MF: 659; RMF: 745; Prob 18.0%; CAS: 98-00-0; Lib: mainlib; ID: 70743. 20 40 60 80 100 120 140 160 180 200 220 240 260 280 0 50 100 29 41 53 69 81 98 OH O Page 32 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 1.484-1.725 min, 33 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -2179 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 29 32 43 55 58 66 75 81 87 94 102 110 114 126 148 179 211 Hit 1 : 2-Decenal, (E)- C10H18O; MF: 569; RMF: 640; Prob 5.48%; CAS: 3913-81-3; Lib: replib; ID: 1812. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 29 43 46 55 70 83 98 110 121 136 O Hit 2 : 2-Decenal, (Z)- C10H18O; MF: 566; RMF: 689; Prob 4.84%; CAS: 2497-25-8; Lib: mainlib; ID: 2441. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 29 41 55 70 83 98 110 121 136 154 O Page 33 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 1.725-1.793 min, 10 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -2179 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 31 39 43 53 65 69 72 77 81 85 94 100 109 114 124 128 140 151 179 211 Hit 1 : Ethanone, 1-(1-cyclohexen-1-yl)- C8H12O; MF: 572; RMF: 647; Prob 7.16%; CAS: 932-66-1; Lib: replib; ID: 2846. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 27 43 53 67 81 97 109 124 O Hit 2 : Cyclohexanol, 4-(1-methylethyl)- C9H18O; MF: 571; RMF: 673; Prob 6.88%; CAS: 4621-04-9; Lib: mainlib; ID: 49839. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 27 43 55 67 81 85 95 109 124 OH Page 34 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 1.793-1.951 min, 22 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1224 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 0 50 100 29 39 53 68 81 95 107 114 126 138 148 166 178 Hit 1 : Methyl 2-hexynoate C7H10O2; MF: 650; RMF: 706; Prob 10.5%; Lib: mainlib; ID: 67608. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 0 50 100 27 39 53 59 66 79 95 98 111 126 O O Hit 2 : 3-Furancarboxylic acid, methyl ester C6H6O3; MF: 649; RMF: 732; Prob 10.1%; CAS: 13129-23-2; Lib: mainlib; ID: 68620. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 0 50 100 29 39 53 59 67 81 95 108 126 O O O Page 35 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 1.951-2.087 min, 19 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -521 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 29 44 47 57 71 8085 97 111 126 133 147 166 179 211 Hit 1 : Maltol C6H6O3; MF: 736; RMF: 770; Prob 54.5%; CAS: 118-71-8; Lib: replib; ID: 20254. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 27 43 55 71 80 97 111 126 O OH O Hit 2 : Maltol C6H6O3; MF: 728; RMF: 754; Prob 54.5%; CAS: 118-71-8; Lib: replib; ID: 20255. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 27 43 55 71 80 97 111 126 O OH O Page 36 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 2.087-2.268 min, 25 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1647 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 0 50 100 31 41 57 69 84 94105 123 138 145 162 178 211 267 355 Hit 1 : 2,5-Methano-2H-furo[3,2-b]pyran-8-ol, hexahydroC8H12O3; MF: 541; RMF: 581; Prob 9.32%; CAS: 29946-81-4; Lib: mainlib; ID: 49732. 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 0 50 100 29 41 57 69 81 94 107 125138 156 O OH O Hit 2 : 2,6-Octadien-1-amine, 3,7-dimethylC10H19N; MF: 530; RMF: 594; Prob 6.39%; CAS: 35278-77-4; Lib: replib; ID: 800. 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 0 50 100 30 41 57 70 84 93 107 121 138 153 NH2 Page 37 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 2.268-2.608 min, 46 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1449 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 30 43 51 56 61 67 73 77 89 101 112 126 135 144 162 175 211 Hit 1 : Acetamide, N-(2-acetyl-3-oxo-4-isoxazolidinyl)- C7H10N2O4; MF: 569; RMF: 620; Prob 19.1%; CAS: 14617-47-1; Lib: mainlib; ID: 12392. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 28 43 59 69 86 101 112 129137 144 155 167 186 HN O O N O O Hit 2 : 6-Acetyl-β-d-mannose C8H14O7; MF: 548; RMF: 573; Prob 8.11%; Lib: mainlib; ID: 5869. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 43 53 60 73 81 97 105 109 126 131 144 165173 192 OH O OH OH OH O O Page 38 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 2.608-2.872 min, 36 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -585 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 30 40 45 55 59 68 89 97 108 113 117 126 142 154 211 Hit 1 : 4H-Pyran-4-one, 3,5-dihydroxy-2-methylC6H6O4; MF: 650; RMF: 732; Prob 56.5%; CAS: 1073-96-7; Lib: mainlib; ID: 129723. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 29 39 43 55 68 71 85 96 113 142 O HO OH O Hit 2 : 4H-Pyran-4-one, 3,5-dihydroxy-2-methylC6H6O4; MF: 639; RMF: 701; Prob 56.5%; CAS: 1073-96-7; Lib: replib; ID: 22567. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 29 43 55 68 71 85 96 113 142 O HO OH O Page 39 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 2.872-3.430 min, 75 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = 258 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 0 50 100 29 39 41 45 53 55 66 69 74 81 85 95 97 102 109 126 137 147 154 164 Hit 1 : 5-Hydroxymethylfurfural C6H6O3; MF: 866; RMF: 897; Prob 91.7%; CAS: 67-47-0; Lib: replib; ID: 14859. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 0 50 100 29 31 39 41 53 55 69 81 97 109 126 OH O O Hit 2 : 5-Hydroxymethylfurfural C6H6O3; MF: 846; RMF: 878; Prob 91.7%; CAS: 67-47-0; Lib: replib; ID: 14739. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 0 50 100 27 29 39 41 53 55 69 81 97 109 126 OH O O Page 40 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 3.430-3.808 min, 51 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -2259 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 29 38 41 45 51 59 64 69 73 84 87 97 102 115 126 144 161 172 180 190 202 Hit 1 : Thiophene, 2-butyltetrahydroC8H16S; MF: 511; RMF: 566; Prob 7.91%; CAS: 1613-49-6; Lib: mainlib; ID: 56996. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 27 45 59 67 73 87 101 111 123 144 S Hit 2 : 5-Hydroxymethylfurfural C6H6O3; MF: 509; RMF: 751; Prob 7.30%; CAS: 67-47-0; Lib: replib; ID: 14859. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 29 41 53 69 81 97 109 126 OH O O Page 41 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 3.808-4.117 min, 42 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1589 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 32 43 53 57 67 80 85 93 99 108 113 128 140 152 164 176 188 204 Hit 1 : 3,3-Diacetyl-2,3,4,5-tetrahydro-2-oxofuran C8H10O4; MF: 566; RMF: 661; Prob 11.4%; Lib: mainlib; ID: 112181. 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 31 43 55 70 82 86 95 113 128 140 170 O O O O Hit 2 : tert-Butylpropanedial C7H12O2; MF: 549; RMF: 657; Prob 6.22%; CAS: 55740-28-8; Lib: mainlib; ID: 89838. 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 31 41 57 67 85 91 95 99 113 128 O O Page 42 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 4.117-4.525 min, 55 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1589 20 40 60 80 100 120 140 160 180 200 220 240 260 280 0 50 100 31 45 59 73 87 91 103 123 149 176 192 206 281 Hit 1 : d-Mannose C6H12O6; MF: 578; RMF: 613; Prob 8.93%; CAS: 3458-28-4; Lib: mainlib; ID: 41111. 20 40 60 80 100 120 140 160 180 200 220 240 260 280 0 50 100 29 43 60 73 85 103 119 131 149 157 179 HO HO OH HO OH O Hit 2 : Dodecanoic acid, 2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl ester C19H34O6; MF: 566; RMF: 624; Prob 5.94%; CAS: 55191-43-0; Lib: mainlib; ID: 40754. 20 40 60 80 100 120 140 160 180 200 220 240 260 280 0 50 100 29 45 55 67 73 83 97 111 125 141 149 159 171 183 205 218 285 O O O O O O Page 43 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 4.525-4.796 min, 37 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1302 20 40 60 80 100 120 140 160 180 200 220 240 260 280 0 50 100 29 43 60 73 85 98 115 142 158 180 192 218 232 252 281 Hit 1 : 1-Nitro-β-d-arabinofuranose, tetraacetate C13H17NO11; MF: 608; RMF: 621; Prob 13.1%; Lib: mainlib; ID: 6772. 20 40 60 80 100 120 140 160 180 200 220 240 260 280 0 50 100 43 60 73 85 103 115 128 145 157 170 187 204 217 243 260 278 289 O O O O N O O O O O O O Hit 2 : Galacto-heptulose C7H14O7; MF: 593; RMF: 634; Prob 7.93%; CAS: 3019-74-7; Lib: mainlib; ID: 9211. 20 40 60 80 100 120 140 160 180 200 220 240 260 280 0 50 100 43 60 73 85 103 115 131 143 161 174 193 O OH HO HO OH OH HO Page 44 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 4.796-5.098 min, 41 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1785 20 40 60 80 100 120 140 160 180 200 220 240 260 280 0 50 100 29 43 57 69 73 81 99 109 115 129 140 151 162 177 190 207218 281 Hit 1 : α-D-Glucopyranose, 4-O-β-D-galactopyranosylC12H22O11; MF: 601; RMF: 611; Prob 7.69%; CAS: 14641-93-1; Lib: mainlib; ID: 41119. 20 40 60 80 100 120 140 160 180 200 220 240 260 280 0 50 100 29 43 60 69 73 85 97 115 127 145 163173 191 204 215 233 245 257 275 O OH OH OH O O OH OH OH OH HO Hit 2 : [1,1'-Bicyclopropyl]-2-octanoic acid, 2'-hexyl-, methyl ester C21H38O2; MF: 599; RMF: 642; Prob 7.09%; CAS: 56687-68-4; Lib: mainlib; ID: 40749. 20 40 60 80 100 120 140 160 180 200 220 240 260 280 0 50 100 45 55 59 67 73 81 95 109 123 137 151 165 178 192 207 224 237 290 O O Page 45 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 5.098-7.060 min, 261 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -243 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 0 50 100 29 42 57 60 72 80 89 98 107 126 135 144 153 163171 192 202 216 Hit 1 : β-D-Glucopyranose, 1,6-anhydroC6H10O5; MF: 791; RMF: 796; Prob 60.9%; CAS: 498-07-7; Lib: replib; ID: 7533. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 0 50 100 43 57 60 70 73 89 98 115 127 144 162 HO HO O O OH Hit 2 : D-Allose C6H12O6; MF: 768; RMF: 772; Prob 22.2%; CAS: 2595-97-3; Lib: mainlib; ID: 30921. 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 0 50 100 43 57 60 70 73 89 98 115 126 144 163 O OH OH HO HO OH Page 46 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 7.068-7.445 min, 51 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1785 20 40 60 80 100 120 140 160 180 200 220 240 260 0 50 100 29 44 57 61 69 73 85 91 102 115 134 152 176 194 213 228 242 254 Hit 1 : 1,6-Anhydro-β-D-glucofuranose C6H10O5; MF: 622; RMF: 724; Prob 6.94%; CAS: 7425-74-3; Lib: mainlib; ID: 41193. 20 40 60 80 100 120 140 160 180 200 220 240 260 0 50 100 29 44 57 61 69 73 85 98 115 O O OH OH OH Hit 2 : 1,6-Anhydro-α-d-galactofuranose C6H10O5; MF: 620; RMF: 705; Prob 6.40%; Lib: mainlib; ID: 41191. 20 40 60 80 100 120 140 160 180 200 220 240 260 0 50 100 43 57 69 73 85 91 98 115 127 145 162 O OH O HO HO Page 47 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 7.452-7.830 min, 51 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1302 40 60 80 100 120 140 160 180 200 220 240 260 280 0 50 100 30 45 59 72 89 99 109 121 133 153 164 176 195 207 218 239 256266276 Hit 1 : Hexaethylene glycol C12H26O7; MF: 609; RMF: 870; Prob 17.4%; CAS: 2615-15-8; Lib: replib; ID: 4200. 40 60 80 100 120 140 160 180 200 220 240 260 280 0 50 100 31 45 59 73 89 103 119 133 147 163 177 195 207 240 252 HO O O O O OH O Hit 2 : Heptaethylene glycol C14H30O8; MF: 604; RMF: 735; Prob 14.0%; CAS: 5617-32-3; Lib: replib; ID: 4189. 40 60 80 100 120 140 160 180 200 220 240 260 280 0 50 100 31 45 59 73 89 103 121 133 147 163 177 195 207 219 239 251 267 281 O O O O O O OH HO Page 48 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 7.845-8.139 min, 40 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1302 20 40 60 80 100 120 140 160 180 200 220 240 260 280 0 50 100 31 45 50 59 73 89 103 117 133 147 160 175 189 200 221 242252 272282 Hit 1 : Octaethylene glycol monododecyl ether C28H58O9; MF: 623; RMF: 650; Prob 9.09%; CAS: 3055-98-9; Lib: mainlib; ID: 17379. 20 40 60 80 100 120 140 160 180 200 220 240 260 280 0 50 100 29 45 57 73 89 103 117 133 147 166177 195 213 227 239 257 273283 HO O O O O O O O O Hit 2 : 2,5,8,11,14-Pentaoxahexadecan-16-ol C11H24O6; MF: 619; RMF: 836; Prob 7.68%; CAS: 23778-52-1; Lib: replib; ID: 4113. 20 40 60 80 100 120 140 160 180 200 220 240 260 280 0 50 100 29 45 59 73 89 103 133 147 163 177 207 224 O O O O O OH Page 49 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 8.139-8.615 min, 64 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1302 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 0 50 100 29 45 58 73 89 100 116 133 152 166 201 215 235 257268 280 298 Hit 1 : Heptaethylene glycol C14H30O8; MF: 606; RMF: 774; Prob 15.1%; CAS: 5617-32-3; Lib: replib; ID: 4189. 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 0 50 100 29 45 59 73 89 103 121133 147 163 177 195 207 219 239 251 267 281 O O O O O O OH HO Hit 2 : Hexaethylene glycol C12H26O7; MF: 603; RMF: 777; Prob 13.4%; CAS: 2615-15-8; Lib: replib; ID: 4188. 20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 0 50 100 29 45 59 73 89 103 121 133 147 163 177 195 207 219 239 251 281 HO O O O O OH O Page 50 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 8.622-8.954 min, 45 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -907 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 0 50 100 32 38 44 59 64 73 88 103 127 155 171 185 199 212 227 250 264 282 296 308 320 Hit 1 : Prostaglandin A2 C20H30O4; MF: 597; RMF: 598; Prob 58.9%; CAS: 13345-50-1; Lib: mainlib; ID: 176792. 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 0 50 100 190 217 229 245 263 299 316 O HO OH O Hit 2 : α-D-Galactopyranose, 6-O-(trimethylsilyl)-, cyclic 1,2:3,4-bis(butylboronate) C17H34B2O6Si; MF: 552; RMF: 595; Prob 12.5%; CAS: 72347-47-8; Lib: mainlib; ID: 97128. 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 0 50 100 31 44 55 75 83 89 97 103 117 129 139 159 169 181 193 213 223 243 255 267 285 297 313 327 O Si O O O B O O B Page 51 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 8.954-9.362 min, 55 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1231 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 29 45 59 73 89 103 133 161 190 215 239256 280 446 Hit 1 : Octaethylene glycol monododecyl ether C28H58O9; MF: 715; RMF: 743; Prob 9.78%; CAS: 3055-98-9; Lib: mainlib; ID: 17379. 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 29 45 57 73 89 103 133 147 166 213 239 257 283 301 HO O O O O O O O O Hit 2 : Heptaethylene glycol monododecyl ether C26H54O8; MF: 711; RMF: 730; Prob 8.26%; CAS: 3055-97-8; Lib: mainlib; ID: 17378. 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 29 45 57 71 89 103 133 147 177 213 239257 301 327 361 407 O O O O O O O HO Page 52 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 9.452-9.505 min, 8 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1048 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 29 43 57 71 85 97 111 135 154171 189 213 253 280 308 446 Hit 1 : Octadecane, 3-ethyl-5-(2-ethylbutyl)- C26H54; MF: 676; RMF: 676; Prob 17.1%; CAS: 55282-12-7; Lib: mainlib; ID: 7878. 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 43 57 71 85 99 113 141 183 211 251 281 310 337 364 Hit 2 : Heptadecane, 9-hexylC23H48; MF: 654; RMF: 659; Prob 6.76%; CAS: 55124-79-3; Lib: mainlib; ID: 7839. 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 43 57 71 85 99 113 141 169 210 239 267284 322 Page 53 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 9.618-9.807 min, 26 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1660 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 31 45 59 73 89 103 133 147 177 213 239 275 296 320 446 Hit 1 : 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol C23H48O12; MF: 657; RMF: 749; Prob 9.25%; Lib: mainlib; ID: 17108. 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 31 45 59 73 89 103 133 147 177 191 221 265 295 339 383 429 O O O O O O O O O O O OH Hit 2 : 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol C21H44O11; MF: 652; RMF: 745; Prob 7.45%; CAS: 27425-92-9; Lib: mainlib; ID: 17112. 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 31 45 59 73 89 103 133 147 177 219 251 295 339 385 429 O O O O O O O O O O OH Page 54 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 9.822-10.101 min, 38 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1103 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 29 45 59 73 89 103 133 161 189 213 233 251 275 320 446 Hit 1 : (2S,2'S)-2,2'-Bis[1,4,7,10,13-pentaoxacyclopentadecane] C20H38O10; MF: 743; RMF: 774; Prob 11.2%; CAS: 95721-96-3; Lib: mainlib; ID: 41673. 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 59 73 87 99 117 133 143 177 219 245 263 291 319 351 377 438 O O O O O O O O O O Hit 2 : Octaethylene glycol monododecyl ether C28H58O9; MF: 734; RMF: 752; Prob 8.16%; CAS: 3055-98-9; Lib: mainlib; ID: 17379. 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 29 45 57 73 89 103 133 147 166 213 239 257 283 301 HO O O O O O O O O Page 55 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 10.486-10.637 min, 21 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -984 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 31 45 59 73 89 103 133 147 177 202219 239 261 281 318 350 446 Hit 1 : 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol C21H44O11; MF: 705; RMF: 762; Prob 9.73%; CAS: 27425-92-9; Lib: mainlib; ID: 17112. 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 31 45 59 73 89 103 133 147 177 219 251 295 339 385 429 O O O O O O O O O O OH Hit 2 : 2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol C17H36O9; MF: 702; RMF: 780; Prob 8.60%; CAS: 25990-96-9; Lib: mainlib; ID: 17111. 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 29 45 59 73 89 103 133 147 177 207 251 295 341 O O O O O O O O OH Page 56 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 10.644-10.999 min, 48 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -816 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 29 45 59 73 89 117 159 177 219 239 265 302 327 446 Hit 1 : (2S,2'S)-2,2'-Bis[1,4,7,10,13-pentaoxacyclopentadecane] C20H38O10; MF: 737; RMF: 767; Prob 14.3%; CAS: 95721-96-3; Lib: mainlib; ID: 41673. 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 59 73 87 99 117 133 143 177 219 245 263 291 319 351 377 438 O O O O O O O O O O Hit 2 : Octaethylene glycol monododecyl ether C28H58O9; MF: 718; RMF: 730; Prob 6.94%; CAS: 3055-98-9; Lib: mainlib; ID: 17379. 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 29 45 57 73 89 103 133 147 166 213 239 257 283 301 HO O O O O O O O O Page 57 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 11.286-11.399 min, 16 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -1604 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 31 45 59 73 87 103 117 147 175 207 239 267 288 446 Hit 1 : 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol C21H44O11; MF: 662; RMF: 720; Prob 8.13%; CAS: 27425-92-9; Lib: mainlib; ID: 17112. 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 31 45 59 73 89 103 133 147 177 219 251 295 339 385 429 O O O O O O O O O O OH Hit 2 : 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol C23H48O12; MF: 660; RMF: 712; Prob 7.50%; Lib: mainlib; ID: 17108. 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 31 45 59 73 89 103 133 147 177 191 221 265 295 339 383 429 O O O O O O O O O O O OH Page 58 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 11.414-11.746 min, 45 scans) J15365-0 Powder in Sachet A py1.D Subtract Compound in Library Factor = -918 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 45 59 73 89 117 149 173191 221 253 281 318 446 Hit 1 : Octaethylene glycol monododecyl ether C28H58O9; MF: 692; RMF: 702; Prob 20.8%; CAS: 3055-98-9; Lib: mainlib; ID: 17379. 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 29 45 57 73 89 103 133 147 166 213 239 257 283 301 HO O O O O O O O O Hit 2 : (2S,2'S)-2,2'-Bis[1,4,7,10,13-pentaoxacyclopentadecane] C20H38O10; MF: 683; RMF: 712; Prob 15.1%; CAS: 95721-96-3; Lib: mainlib; ID: 41673. 30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 0 50 100 59 73 87 99 117 133 143 177 219 245 263 291 319 351 377 438 O O O O O O O O O O Page 59 of 84
Qualitative Analysis Report 0 3.4 3.9 4.8 4.3 6.6 3.8 6.3 6.3 63.5 48.2 58.3 21.3 18.2 21.3 1.06 Signal To Noise 2097.1 114.1 94.4 66.7 0.36 1.08 0.71 0.83 1.49 0.82 3.22 5.24 3.3 1.92 2.13 1.33 Area % 100 8.15 5.66 4.3 4.92 64409.24 83467.6 104887.95 28386.03 85034.56 56153.28 65130.17 117191.26 386887.73 252767.23 412041.39 259308.71 151052.25 167293.25 18573.34 Area 7857395.39 640454.35 445024.7 337633.09 20755.16 31924.35 18443.72 30411.04 30122.31 16561.75 232101.48 280592.55 102698.95 87686.17 102599.86 23248.98 Height 10088936.51 549078.79 454187.38 320732.12 305485.82 1.891 2.012 1.197 1.235 1.318 1.423 1.544 1.71 0.699 0.729 0.782 0.835 0.872 0.925 1.951 End 0.601 0.623 0.646 0.669 1.212 1.25 1.363 1.499 1.604 1.846 0.714 0.759 0.804 0.865 0.895 1.136 RT 0.586 0.616 0.631 0.661 0.676 1.785 1.891 1.099 1.197 1.235 1.318 1.476 1.582 0.669 0.699 0.729 0.782 0.835 0.887 18 Start 0.54 0.601 0.623 0.646 12 13 14 15 16 17 6 7 8 9 10 11 Peak 1 2 3 4 5 Fragmentor Voltage Collision Energy Ionization Mode Unspecified Integration Peak List ATUNE.U 7.02.24 True User Chromatograms MassHunter GC/MS Acquisition B.07.03.2129 18May-2015 Copyright © 19892014 Agilent Technologies, Inc. Column3 Sample Amount TuneName MSFirmwareVersion RunCompletedFlag Expected Barcode Dual Inj Vol TunePath OperatorName Acquisition SW Version Column4 C:\MassHunter\GCMS\1\5975 \ ZJL IRM Calibration Status Not Applicable DA Method Default_Zejing.m Comment Column3 Column4 Instrument Name PYMS User Name ZJL Acq Method PYMS.M Acquired Time 8/27/2019 1:41:16 PM Data Filename J15365-0 Powder in Sachet A py2.D Sample Name J15365-0 Powder in Sachet Sample Type Position 8 Page 1 of 3 Printed at: 10:58 AM on: 8/29/2019 Page 60 of 84
Qualitative Analysis Report 0 0 0 0 Fragmentor Voltage Collision Energy Ionization Mode Unspecified Fragmentor Voltage Collision Energy Ionization Mode Unspecified Fragmentor Voltage Collision Energy Ionization Mode Unspecified Fragmentor Voltage Collision Energy Ionization Mode Unspecified 2.3 3.5 4.1 4.6 0.4 1.18 3.44 31.61 31694.56 93074.96 270008.96 2483531.22 11205.27 16841.24 19657.23 22095.81 2.087 2.238 4.305 9.995 2.049 2.125 3.83 4.728 2.012 2.087 3.77 4.57 19 20 21 22 Page 2 of 3 Printed at: 10:58 AM on: 8/29/2019 Page 61 of 84
Qualitative Analysis Report --- End Of Report --- Page 3 of 3 Printed at: 10:58 AM on: 8/29/2019 Page 62 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 0.578-0.593 min, 3 scans) J15365-0 Powder in Sachet A py2.D Subtract Compound in Library Factor = 256 20 25 30 35 40 45 50 55 60 65 70 0 50 100 29 39 41 44 45 50 56 Hit 1 : Carbon dioxide CO2; MF: 928; RMF: 979; Prob 42.0%; CAS: 124-38-9; Lib: mainlib; ID: 15097. 20 25 30 35 40 45 50 55 60 65 70 0 50 100 22 28 29 44 45 C O O Hit 2 : Carbamic acid, monoammonium salt CH6N2O2; MF: 928; RMF: 978; Prob 42.0%; CAS: 1111-78-0; Lib: mainlib; ID: 15086. 20 25 30 35 40 45 50 55 60 65 70 0 50 100 22 28 44 45 NH2 O O NH4 Page 63 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 0.601-0.623 min, 4 scans) J15365-0 Powder in Sachet A py2.D Subtract Compound in Library Factor = -181 20 30 40 50 60 70 80 0 50 100 29 31 38 42 43 44 52 55 57 70 73 Hit 1 : Acetaldehyde C2H4O; MF: 860; RMF: 919; Prob 69.3%; CAS: 75-07-0; Lib: mainlib; ID: 510. 20 30 40 50 60 70 80 0 50 100 21 26 28 29 30 42 43 44 45 O Hit 2 : Acetaldehyde C2H4O; MF: 859; RMF: 919; Prob 69.3%; CAS: 75-07-0; Lib: replib; ID: 188. 20 30 40 50 60 70 80 0 50 100 21 26 28 29 30 32 42 43 44 45 O Page 64 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 0.623-0.646 min, 4 scans) J15365-0 Powder in Sachet A py2.D Subtract Compound in Library Factor = -115 20 30 40 50 60 70 80 90 100 0 50 100 29 32 3739 42 43 5052 57 58 60 63 66 7173 93 Hit 1 : Acetone C3H6O; MF: 814; RMF: 879; Prob 89.1%; CAS: 67-64-1; Lib: replib; ID: 2397. 20 30 40 50 60 70 80 90 100 0 50 100 27 31 39 42 43 45 5355 58 59 O Hit 2 : Acetone C3H6O; MF: 810; RMF: 878; Prob 89.1%; CAS: 67-64-1; Lib: mainlib; ID: 8042. 20 30 40 50 60 70 80 90 100 0 50 100 27 31 39 42 43 58 59 O Page 65 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 0.646-0.669 min, 4 scans) J15365-0 Powder in Sachet A py2.D Subtract Compound in Library Factor = -937 20 30 40 50 60 70 80 90 0 50 100 29 30 31 37 39 4244 45 46 47 51 53 54 55 59 62 66 68 71 73 7779 81 82 83 85 Hit 1 : 2-Furanacetamide, N-methylC7H9NO2; MF: 660; RMF: 721; Prob 43.3%; CAS: 50618-94-5; Lib: mainlib; ID: 51228. 20 30 40 50 60 70 80 90 0 50 100 53 54 58 81 82 83 HN O O Hit 2 : Furan, 3-methylC5H6O; MF: 656; RMF: 657; Prob 36.6%; CAS: 930-27-8; Lib: replib; ID: 11700. 20 30 40 50 60 70 80 90 0 50 100 25 26 27 28 30 31 38 39 41 43 45 49 51 52 53 54 55 57 61 63 65 68 70 73 75 77 79 81 82 83 84 O Page 66 of 84
** Search Report Page 1 of 1 ** Unknown: + Scan (rt: 0.669-0.699 min, 5 scans) J15365-0 Powder in Sachet A py2.D Subtract Compound in Library Factor = -781 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 34 45 52 58 63 73 78 87 96 207 Hit 1 : Benzene C6H6; MF: 643; RMF: 681; Prob 66.4%; CAS: 71-43-2; Lib: replib; ID: 11073. 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 31 39 52 63 74 78 Hit 2 : Benzene C6H6; MF: 624; RMF: 660; Prob 66.4%; CAS: 71-43-2; Lib: replib; ID: 11070. 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 0 50 100 31 39 52 63 78 Page 67 of 84
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