polymer deformulation of a medical device case study
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CASE STUDY Polymer Deformulation of a Medical Device
STUDY The objective of this work was to investigate the chemistry of a polymeric urinary drainage bag. The goal was to deformulate the device. ANALYTICAL STRATEGY In an effort to obtain a complete understanding of the device composition, many analytical techniques were employed, including:
• Pyrolysis Gas Chromatography Mass Spectrometry (PYMS) • Nuclear Magnetic Resonance Spectroscopy (NMR) • Fourier Transform Infrared Spectroscopy (FTIR) • Liquid Chromatography Mass Spectrometry (LCMS) • Gel Permeation Chromatography (GPC) • Thermogravimetric Analysis (TGA) • Inductively Coupled Plasma-Mass Spectrometry (ICP-MS)
CONCLUSIONS The sample was separated into two separate portions, one section of the sample was found to have a white surface layer. The chemistry of the sample is summarized in Table 1. Read the following report to see the full analysis.
`
Company Name Contact Name
Released by:
Mark Jordi, Ph.D.
President
Job Number: J####
CONFIDENTIAL
October 3, 2014
Client Name Phone Company Name Email Dear Valued Client,
Please find enclosed the test results for your sample described as:
1 - Urinary drainage bag The following tests were performed:
1. Pyrolysis Gas Chromatography Mass Spectrometry (PYMS) 2. Nuclear Magnetic Resonance Spectroscopy (NMR) 3. Fourier Transform Infrared Spectroscopy (FTIR) 4. Liquid Chromatography Mass Spectrometry (LCMS) 5. Gel Permeation Chromatography (GPC) 6. Thermogravimetric Analysis (TGA) 7. Inductively Coupled Plasma-Mass Spectrometry (ICP-MS)
Objective The objective of this work is to investigate the chemistry of a polymeric urinary drainage bag. The goal of this work was to deformulate the device. Summary of Results The sample was separated into two separate portions, one section of the sample was found to have a white surface layer. The chemistry of the sample is summarized in Table 1. As shown, both portions of the sample are consistent with polyvinylchloride (PVC) plasticized with dioctylterephthalate and epoxidized soybean oil. Common flame retardants, triphenyl phosphate and octyl diphenyl phosphate were also detected in both samples. The white portion of the sample was found to contain significant concentrations of titanium (Ti) and calcium (Ca). It is most likely that these elements are present as TiO2 and CaCO3
. These compounds are often used together in white pigments.
Page 2 of 214
Table 1
Summary of Sample Chemistry Component Structure CAS Purpose Comments
Polyvinylchloride (PVC)
9002-86-2 Polymer Mn - 93,104
Mw - 180,391 Mz - 310,453
Dioctylterephthalate
6422-86-2 Plasticizer *
Epoxidized Soybean Oil
Where R is:
(epoxidized linoleate)
or
(epoxidized oleate)
or
(epoxidized linolenate)
or
(stearate)
or
(palmitate)
8013-07-8 Plasticizer *
Triphenyl Phosphate
115-86-6 Flame retardant *
Octyl Diphenyl Phosphate
1241-94-7 Flame retardant *
Ti (likely as TiO2 Present in white portion
only -- 13463-67-7 Pigment 1.4% w/w (as
TiO2)
Ca (likely as and CaCO3)
Present in white portion only
-- 471-34-1 Pigment 2.7% w/w (as CaCO3)
* Formal Quantification required for accurate determination of concentration present.
Page 3 of 214
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. Sample Preparation The sample provided was found to contain two distinct layers. One side of the bag is found to be relatively clear (clear portion), while the opposite side of the bag was found to be opaque white. For the purposes of deformulation of the sample, these layers were analyzed separately. Figure 2 includes an optical micrograph collected from a portion of the sample showing the two layers present.
Figure 1 - Urinary drainage bag sample analyzed.
Page 4 of 214
Figure 2 – Optical micrograph collected from the sample. A portion of the bottom layer (white portion) has been removed to reveal the presence of both layers. FTIR The sample was analyzed directly by FTIR in attenuated total reflectance (ATR) mode. The white and clear portions of the sample were analyzed separately; however the spectra collected are nearly identical. A search of our mass spectral database produces Kodaflex DOTP, a commercial dioctylterephthalate plasticizer as the best match.
Clear Portion
White Portion
Page 5 of 214
Table 2 FTIR Peaks and Identifications
IR Frequency (cm-1) Functional Group 2964, 2934, 2859 CH stretch
1718 C=O stretch (plasticizer) 1427 CH2 deformation 1269 CH bend
1119, 1103, 1018 C-O-C 867 C-Cl stretching 729 CH2 rocking
Figure 3 – Overlay of FTIR spectra collected from the sample. PYMS Analysis by PY-GCMS 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 PY-GCMS 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.
Page 6 of 214
Results The PYMS data collected from both portions of the device is consistent with PVC. When pyrolyzed this polymer first de-chlorinates, which is characterized by a large signal consistent with HCl. Following de-chlorination, the polymer backbone begins to degrade resulting in the formation of benzene as well as a variety of alkanes. Flexible PVC formulations contain a significant concentration of a plasticizer. Both portions of the sample are found to contain significant signal consistent with bis(2-ethylhexyl)terephthalate.
Figure 4 – Overlay of PYMS 1st pass chromatograms.
Page 7 of 214
Figure 5 – Overlay of PYMS 2nd pass chromatograms. The clear portion of the sample was also analyzed using a specialized method designed for identification of small molecule polymer additives. Figure 6 includes the chromatogram collected. The major component observed is consistent with bis(2-ethylhexyl)terephthalate. A number of minor components are consistent with fatty acids and related compounds. This is consistent with the LCMS data collected, in which compounds consistent with the presence of epoxidized soybean oil were observed.
Page 8 of 214
Figure 6 – PYMS additives mode chromatogram collected. 1H NMR Both portions of the sample were dissolved separately in DMSO-d6, with gentle heating. The white portion was found to have an insoluble fraction. The NMR data collected is consistent with PVC plasticized with bis(2-ethylhexyl)terephthalate. Both portions show nearly identical spectra. Table 3 includes a summary of the peaks observed and their identification. The peaks due to PVC are broad due to tacticity effects.
Table 3
1H NMR Results
Identification Chemical Shift (ppm)
A1 4.3-4.7 A2 2.0-2.6 α1 8.1 ß1 4.2
Solvent 2.5 ß2 1.7
ß5, ß4, δ1 1.2-1.5 ß6, δ2 0.8-0.9
Page 9 of 214
LCMS Background: QTOF-LCMS combines high mass accuracy time of flight mass spectroscopy with the power of a liquid chromatography separation to provide detailed information about the elemental composition of unknowns. The presence of an additional quadrupole mass spectrometer (Q) provides the added capability to perform fragmentation experiments. This increases the confidence of unknown identification. It is preferable that a standard of the suspected unknown be analyzed under identical conditions as the sample. If the fragmentation patterns, high accuracy mass data, isotope patterns and LC retention times match for the unknown and standard then there is a very high probability that the identification is correct. It is possible to gain significant information about the structure of an unknown, even in cases in which standards are not available by using the molecular formula generation (MFG) algorithms contained in the Mass Hunter qualitative software. LCMS requires that the molecule of interest be ionized. Thus, data is typically plotted in positive and negative modes indicating the charge on the ions. Ion formation is accomplished through the formation of a molecular adduct using a charge carrying species. Typical charge carriers in positive ion mode include H+, Na+, K+, NH4+ etc. Thus the observed mass is typically the mass of the compound plus the mass of the charge carrier. The nature of the mobile phase and the ionization conditions determine the ions formed. In negative ion, the loss of hydrogen is generally observed which results in the loss of one mass unit (1.0078 amu). Other transformations are also possible including dehydration, dimer formation, etc. A number of plots are used to aid in interpreting QTOF-LCMS data. This includes Base Peak Chromatograms (BPC), Extracted Ion Chromatograms (EIC), Extracted Compound Chromatogram (ECC), Mass spectra (MS) and Product Ion Spectra (MSMS). A BPC is formed by plotting the most intense ion at a given retention time. This spectrum is particularly useful for identifying the retention time of unknowns. EICs are formed by plotting a single mass at all retention times. This could be considered a plot of peak intensity (~compound concentration) for a single compound (and its isomers) versus retention time. ECC’s are the sum of all the ions determined to be related to a single compound. MS spectra plot the observed masses and their intensities at a single retention time. MS/MS spectra show the fragmentation pattern for a single compound. Mass Spectra plot the mass to charge ratio (m/z) and not the mass of the compound. All structures indicated represent best estimates based on the data observed. In most cases the MS/MS fragmentation spectra have been consulted briefly to aid in identification of possible structures.
Page 10 of 214
Results Analytical solutions were prepared by extracting a known amount of sample in a suitable extraction solvent. Both portions of the extract showed nearly identical chromatograms. The majority of components observed in both are consistent with a variety of epoxidized fatty acid triglycerides. The most abundant of which is identified as epoxidized glyceryl trilinoleate. These compounds are consistent with the presence of epoxidized soybean oil, a plasticizer commonly used in PVC formulations. While the major component in epoxidized soybean oil is epoxidized glyceryl trilinoleate, epoxidized soybean oil is from natural sources and is expected to show a variety of different epoxidized triglycerides. The plasticizer dioctylterephthalate is also observed in both sample extracts. Also detected at relatively high abundance are a series of organophosphates, including triphenylphosphate and octyl diphenylphosphate (Trade Name: Santicizer 141). These compounds are likely to be present as flame retardants.
Table 4 Summary of LCMS Results
RT Positive m/z
Negative m/z Mass Best Match Score Diff. Possible ID
10.217 267.1602 266.1529 C15 H22 O4 94.87 -3.97 10.483 327.0787 326.0716 C18 H15 O4 P 96.96 -2.42 Triphenyl Phosphate
11.08 531.331 530.3239 C24 H51 O10 P 97.56 -0.54 Tris(2-(2-
butoxyethoxy)ethyl) phosphate
11.213 344.2802 326.2464 C19 H34 O4 98.37 -2.08 Epoxidized Methyl Linoleate
11.677 363.1725 362.1653 C20 H27 O4 P 97.63 -1.78 Octyl Diphenyl
Phosphate (Santicizer - 141)
11.997 698.5232 725.4866 680.4879 C39 H68 O9 93.49 -2.28 Epoxidized Glyceryl Dilinoleate
12.142 613.4734 612.4663 C39 H65 O3 P 94.71 1.33 12.263 279.2335 280.2407 C18 H32 O2 97.15 -1.8 Linoleic acid
12.408 1006.7148 988.6808 C57 H96 O13 85.29 4.3 Epoxidized Glyceryl Dilinoleate Linolenate
12.462 281.2501 282.2573 C18 H34 O2 91.35 -5.14 Oleic acid 12.54 391.2869 390.2795 C24 H38 O4 83.92 -6.28 Dioctylterepthalate
12.728 992.7457 1019.7072 974.7088 C57 H98 O12 93.21 -3.01 Epoxidized Glyceryl Trilinoleate
12.794 669.4973 624.4989 C37 H68 O7 91.57 -3.77 Epoxidized Glycerol Linolein Palmitin
12.872 391.2961 390.289 C21 H43 O4 P 93.71 2.24
12.927 978.765 1005.7275 960.7291 C57 H100 O11 94.53 -2.67 Epoxidized Glyceryl Dilinoleate Oleate
13.192 936.7536 963.7155 918.7172 C55 H98 O10 98.03 -1.29 Epoxidized Glyceryl Dilinoleate Palmitate
13.325 964.7879 991.7475 946.7489 C57 H102 O10 96.51 -1.69 Epoxidized Glyceryl Dioleate Linoleate
Page 11 of 214
Table 4 Summary of LCMS Results
RT Positive m/z
Negative m/z Mass Best Match Score Diff. Possible ID
13.458 922.7724 949.7352 904.7369 C55 H100 O9 98.89 -0.16 Epoxidized Glycerol Diolein Palmitin
13.59 950.8077 977.7662 932.7676 C57 H104 O9 98.03 0.42 Epoxidized Glyceryl Trioleate
13.868 908.7951 890.7617 C55 H102 O8 85.29 -4.7 Epoxidized Glyceryl Dioleate Palmitate
14.133 936.8262 918.792 C57 H106 O8 90.06 -3.52 Epoxidized Glyceryl Distearate Linoleate
14.465 866.7844 848.7504 C53 H100 O7 87.92 -4.12 Epoxidized Glyceryl Dipalmitate Oleate
14.731 894.8181 876.7839 C55 H104 O7 75.44 -6.55 Epoxidized Glyceryl
Stearate Palmitate Oleate
Figure 7 – Overlay of LCMS base peak chromatograms, positive ionization.
Page 12 of 214
Figure 8 – Overlay of LCMS base peak chromatograms, negative ionization. TGA The sample was subjected to TGA analysis over the temperature range from ambient to 1000ºC. The sample was analyzed under nitrogen. The samples show the same general behavior. Two distinct weight losses are observed. The white portion of the sample shows more material remaining after heating to 1000°C. This suggests the presence of an inorganic component, likely a pigment, present in this portion of the sample. Analysis of this sample by ICP-MS suggests that the pigment used is TiO2/CaCO3 (sometimes referred to as calcium-titanium white), a common white pigment. The residue remaining in the clear sample most likely represents carbonaceous, non-volatile residues. Formation of this material is common in PVC samples.
Table 5
TGA Weight Loss Sample Portion Run Weight Loss
Max. (°C) Weight Loss
% Total Weight Loss
(%) Residue (%)
Clear 1 302.70 72.23 92.05 7.95 466.51 19.82
2 305.93 72.16 91.67 8.33 466.51 19.51
White 1 304.31 67.06 86.19 13.81 466.51 19.13
2 303.51 67.32 86.36 13.64 466.51 19.04
Page 13 of 214
ICP-MS The two portions of the sample were analyzed by ICP-MS in order to investigate their elemental compositions. Table 6 includes a summary of the elements detected. The samples show similar levels of most elements detected, with the exception of titanium and calcium. As mentioned previously it is suspected that a white pigment based on titanium dioxide and calcium carbonate is present. Based on the assumption that the only source of titanium and calcium is titanium dioxide and calcium carbonate, the total TiO2 and CaCO3 content can be calculated as follows:
%𝑇𝑖𝑂2 = 0.86% ×𝑀𝑊 𝑇𝑖𝑂2𝑀𝑊 𝑇𝑖
= 1.4%
%𝐶𝑎𝐶𝑂3 = 1.1% ×𝑀𝑊 𝐶𝑎𝐶𝑂3𝑀𝑊 𝐶𝑎
= 2.7%
Table 6
Summary of ICP-MS Results
Element Clear Portion White Portion
Conc. (ppm, w/w)
Conc. (ppm, w/w)
Na 33 60 Mg 300 290 Al 160 34 Si 24 140 P 190 270 K 2 55 Ca 45 1.1% Sc < 1 3 Ti 4 8600 V < 1 3 Fe < 10 12 Cu < 1 6 Zn 210 220 Nb < 1 21 Sn <1 3 Ba 730 980
GPC
GPC Background:
A polymer is a large molecule which is formed using a repeating subunit. A polymeric sample does not have a single molecular weight but rather a range of values and thus an average value is used to indicate its molecular weight.
Three different molecular weight averages are commonly used to provide information about polymers. These are the number average molecular weight (Mn), the weight average molecular weight (Mw), and the Z average molecular weight (Mz).
Page 14 of 214
Mn provides information about the lowest molecular weight portion of the sample. Mw is the average closest to the center of the peak and Mz represents the highest molecular weight portion of the sample. The different molecular weight averages can each be related to specific polymer properties such as material toughness, tensile strength, and total elongation. By comparing the different averages, it is possible to define a fourth parameter called the polydispersity index (PDI). This parameter gives an indication of how broad a range of molecular weights are in the sample. Results:
Analysis by GPC requires that a suitable solvent be found to dissolve the sample. Samples were found to dissolve in Tetrahydrofuran (THF). Three peaks were observed and each peak is integrated individually as well as a full integration. Enclosed are refractive index chromatograms for each sample, as well as cumulative weight fraction curves, molecular weight distribution curves and summary reports. A second individual summary report is included to show the reproducibility of the data. A calibration curve and chromatographic overlay of the standards are included. Also please find an overlay of the samples with standards.
The average molecular weights are summarized in Tables 7 - 10. The data collected was integrated in two different ways, first including all of the observed chromatographic peaks and second including each of the observed peaks separately. Based on the mass spectral and NMR data collected, it appears that the samples contain a significant portion of both dioctylterephthalate (DOTP) and epoxidized soybean oil as plasticizers in the main polymer.
Figure 9 - Overlay of GPC chromatograms collected.
Page 15 of 214
Table 7 Full Integration
Average Molecular Weight Sample ID Run # Mn Avg. Mw Avg. Mz Avg. Mw/Mn
Clear Portion
Avg.
1 1,591 1,593
127,132 127,399
308,711 309,136
79.92 79.99
2 1,595 127,665 309,561 80.07
White Portion 1 1,592
1,593 127,771
127,830 311,093
310,988 80.26
80.22 2 1,595 127,889 310,883 80.19
Relative to polystyrene standards
Table 8
Peak 1 (polymer) Average Molecular Weight
Sample ID Run # Mn Avg. Mw Avg. Mz Avg. Mw/Mn
Clear Portion
Avg.
1 91,963 92,766
179,517 179,958
309,103 309,530
1.95 1.94
2 93,568 180,400 309,956 1.93
White Portion 1 92,450
93,441 180,464
180,823 311,477
311,375 1.95
1.94 2 94,431 181,181 311,274 1.92
Relative to polystyrene standards
Table 9 Peak 2 (Epoxidized Soybean Oil)
Average Molecular Weight Sample ID Run # Mn Avg. Mw Avg. Mz Avg. Mw/Mn
Clear Portion
Avg.
1 1,421 1,417
1,611 1,606
1,987 1,979
1.13 1.13
2 1,414 1,601 1,970 1.13
White Portion 1 1,392
1,388 1,546
1,536 1,851
1,820 1.11
1.11 2 1,385 1,526 1,789 1.10
Relative to polystyrene standards
Table 10
Peak 3 (DOTP) Average Molecular Weight
Sample ID Run # Mn Avg. Mw Avg. Mz Avg. Mw/Mn
Clear Portion
Avg.
1 443 444
454 454
465 465
1.02 1.02
2 445 455 466 1.02
White Portion 1 448
449 458
460 469
471 1.02
1.02 2 451 461 473 1.02
Relative to polystyrene standards
Page 16 of 214
The peak area observed in GPC analysis can be used as a rough estimate of the relative amount of the three major organic components present in the samples. It should be noted that this calculation does not include the inorganics pigments, which represent a significant portion of the white portion of the sample.
Table 11 GPC Results
Sample PVC Epoxidized Soybean
Oil DOTP Estimated Relative Conc.
Peak Area Avg. Peak Area Avg. Peak
Area Avg. PVC EPSO DOTP
Clear Portion
25859 25882.5
923 934
9780 9792 70.7% 2.6% 26.7%
25906 945 9804
White Portion
24085 24071
746 771.5
9229 9250 70.6% 2.3% 27.1%
24057 797 9271
Page 17 of 214
Analysis Conditions This section of a Jordi report provides information on the methods used including instrument type, temperatures, solvents, sample preparation, etc. The specific conditions have been removed for this case study. Closing Comments Deformulation of an unknown material is intended to provide a best estimate of the chemical nature of the sample. All chemical structures are supported by the evidence presented but are subject to revision upon receipt of additional evidence. Additional factors such as material processing conditions may also affect final material properties. Jordi Labs’ reports are issued solely for the use of the clients to whom they are addressed. No quotations from reports or use of the Jordi name is permitted except as authorized in writing. The liability of Jordi Labs with respect to the services rendered shall be limited to the amount of consideration paid for such services and do not include any consequential damages. Jordi Labs specializes in polymer testing and has 30 years experience doing complete polymer deformulations. We are one of the few labs in the country specialized in this type of testing. We will work closely with you to help explain your test results and solve your problem. We appreciate your business and are looking forward to speaking with you concerning these results.
Sincerely,
Kevin Rowland
Senior Chemist Kevin Rowland, M.S
Jordi Labs LLC
Mark Jordi
President Mark Jordi, Ph. D.
Jordi Labs LLC
Page 18 of 214
Appendix
Pages 20 - 26 - FTIR Data Pages 27 - 71 - GPC Data Pages 72 - 102 - LCMS Data Pages 103 - 112 - NMR Data Pages 113 - 209 - PYMS Data Pages 210 - 214 - TGA Data
Page 19 of 214
FTIR Data
Page 20 of 214
4000 3750 3500 3250 3000 2750 2500 2250 2000 1750 1500 1250 1000 750 500
70
75
80
85
90
95
100
2958
.39
2927
.54 28
58.1
1
1716
.41
1461
.84
1380
.84
1268
.98
1103
.13
1018
.27
956.
5687
5.56
1
732.
848
694.
277
Urinary Bag Clear Portion
Copr. © 1980, 1981-1993 Sadtler. All Rights Reserved.
Page 21 of 214
4000 3750 3500 3250 3000 2750 2500 2250 2000 1750 1500 1250 1000 750 500
70
75
80
85
90
95
100
2958
.39
2927
.54 28
61.9
7
1716
.41
1461
.84
1427
.13 1380
.84
1268
.98
1103
.13
1018
.27
956.
56 875.
561
833.
133
728.
991
690.
42
Urinary Bag White Portion
Page 22 of 214
4000 3750 3500 3250 3000 2750 2500 2250 2000 1750 1500 1250 1000 750 500
70
75
80
85
90
95
100
2958
.39
2927
.54 28
58.1
1
1716
.41
1461
.84
1427
.13
1407
.84
1380
.84
1334
.56
1268
.98
1118
.56
1103
.13
1018
.27
956.
5687
5.56
1
732.
848
694.
277
Urinary Bag Clear Portion (red) and Best Match (blue)
Copr. © 1980, 1981-1993 Sadtler. All Rights Reserved.
Page 23 of 214
4000 3750 3500 3250 3000 2750 2500 2250 2000 1750 1500 1250 1000 750 500
20
40
60
80
100
2960
2932
2864
1720
1504
1460
1408
1380
1268
1116
1016
956
872
728
RC #358; KODAFLEX DOTP
Copr. © 1980, 1981-1993 Sadtler. All Rights Reserved.
Name(s): KODAFLEX DOTPDensity: 0.9835Flash Point: (COC) 460FFire Point: (COC) 511FMelting Point: -48Boiling Point: 383Source Of Sample: EASTMAN CHEMICAL PRODUCTS, INC., KINGSPORT, TENNESSEETechnique: BETWEEN SALTSComments: Chemical Description: DI(2-ETHYLHEXYL) TEREPHTHALATEUse: CR, IIR, NBR, VINYL PLASTICIZER, SOFTENER
IMPARTS LOW TEMPERATURE FLEXIBILITY, RESILIENCE, HIGH TENSILE STRENGTH TO CALENDERED, EXTRUDED RUBBER GOODS
Classification: Rubber Chemicals: PLASTICIZER; SOFTENER
Page 24 of 214
Index HQI Spectrum Chemical Name Active Ingredi... Synonyms
OL ... 653... CELANEX 3210*A THERMOPLASTIC POLYE...
HU ... 565... BLOCK COPOLYMER WITH POLY(OXYMET...
OM ... 562... EKTAR FB CG004
OM ... 547... EKTAR FB CG007
AS ... 547... BOSTIK 5740 POLYESTER
OM ... 543... EKTAR FB CG907
OM ... 542... THERMOCOMP WC-1006
OM ... 540... KODEL TYPE II
OM ... 535... EKTAR PCTG 5445
RC ... 534... KODAFLEX DOTP
HU ... 529... COPOLYESTER FROM 1,3-DI(2'-HYDROXYE...
OL ... 524... KODAR COPOLYESTER A 150*1,4-CYCLOH...
OM ... 512... ARAKOTE 3006
PL #... 508... KODAFLEX DOTP
OM ... 505... ULTRADUR B 4520
OM ... 503... ARNITE TO8 200
OL ... 502... VERSEL 1100 PBT*AN UNREINFORCED TH...
AS ... 502... THERMOGRIP 1128
OM ... 500... ULTRADUR B 4300 G6
OM ... 498... WELLITE 9000GP
OM ... 496... CELANEX 3400
AS ... 496... THERMOGRIP 1165
OM ... 493... ULTRADUR B 2550
OM ... 490... CELANEX 4300
HU ... 489... KODAR A 150
Page 25 of 214
4000 3750 3500 3250 3000 2750 2500 2250 2000 1750 1500 1250 1000 750 500
20
40
60
80
100
2972
2912
1428
1336
1256
1200
1096
960
836
696
640
616
OM #712; PVC 1195
Copr. © 1980, 1981-1993 Sadtler. All Rights Reserved.
Name(s): PVC 1195Source Of Sample: AIR PRODUCTS AND CHEMICALS, INC.Technique: FILM (CAST FROM ETHYLENE DICHLORIDE) Melting Point: 121.11 - 148.89Density: (Specific Gravity): 1.35-1.40Classification: Polymers: VINYL CHLORIDE HOMOPOLYMERSViscosity Data: (Inherent): 0.74Comments: Chemical Description: POLYVINYL CHLORIDE RESIN
Page 26 of 214
GPC Data
Page 27 of 214
ChromatogramFile Name = PS1D
PS2C 1
0.00 7.00 14.00 21.00 28.01 35.01254.769
318.599
382.430
446.260
510.091
573.921
Mv S
ignal
Time(min)
Overlay of polystyrene standards
Page 28 of 214
CalibrationFile Name = JordiCalibr061814.ASC
13.72 16.79 19.86 22.93
3.2
4.3
5.4
6.6
7.7
log( Mw
)
Retention Volume (ml)
3rd order calibration curve
Page 29 of 214
ChromatogramFile Name = UDBC3-2
UDBW3-2 1
0.00 7.00 14.00 21.00 28.01 35.01259.868
280.025
300.181
320.338
340.494
360.651
Mv S
ignal
Time(min)
Normalized overlay of samples
Page 30 of 214
ChromatogramFile Name = UDBC3-2
UDBW3-2 1PS1D 1PS2C 1
0.00 7.00 14.00 21.00 28.01 35.01236.352
256.509
276.665
296.822
316.978
337.135
Mv S
ignal
Time(min)
Overlay of samples and standards
Page 31 of 214
ChromatogramFile Name = UDBC3-2
0.00 7.00 14.00 21.00 28.01 35.01259.868
280.025
300.181
320.338
340.494
360.651
Mv Signal
Time(min)
Page 32 of 214
Molecular Weight Distribution CurveFile Name = UDBC3-2
Mn = 1591Mp = 450Mw = 127132Mz = 308711
2.42 3.20 3.97 4.75 5.52 6.29-0.00
0.02
0.04
0.06
0.08
0.10
10*Wf/d[logM
W]
log(Molecular Weight)
Page 33 of 214
Cumulative Wf Distribution CurveFile Name = UDBC3-2
2.42 3.20 3.97 4.75 5.52 6.290.00
0.20
0.40
0.60
0.80
1.00
Cum
ulative Wf
log(Molecular Weight)
Page 34 of 214
Summary of Molecular WeightsFile Name = UDBC3-2Sample Name = J8678 UDB ClearCalibration File Name = JordiCalibr061814.ASC
Number Average Molecular Weight (Mn) = 1591 Integration Limits =Weight Average Molecular Weight (Mw) = 127132 Left = 13.77Z Average Molecular Weight (Mz) = 308711 Right = 25.02Peak Maximum Molecular Weight (Mp) = 450Polydispersity = 79.92Peak Area = 36560Mobile Phase = THF Temperature = 45 º CDetector = Refractive Index Inj. Volume = 50 µlConcentration = 2.5 mg/ml Flow Rate = 1.2 ml/minRun Date = 6/17/2014 10:28:47 PMColumn = Jordi Gel DVB 2 x Mixed Bed, 250 x 10 mm
Comments = None
Page 35 of 214
Summary of Molecular WeightsFile Name = UDBC3-3Sample Name = J8678 UDB ClearCalibration File Name = JordiCalibr061814.ASC
Number Average Molecular Weight (Mn) = 1595 Integration Limits =Weight Average Molecular Weight (Mw) = 127665 Left = 13.77Z Average Molecular Weight (Mz) = 309561 Right = 25.02Peak Maximum Molecular Weight (Mp) = 451Polydispersity = 80.07Peak Area = 36653Mobile Phase = THF Temperature = 45 º CDetector = Refractive Index Inj. Volume = 50 µlConcentration = 2.5 mg/ml Flow Rate = 1.2 ml/minRun Date = 6/17/2014 11:09:42 PMColumn = Jordi Gel DVB 2 x Mixed Bed, 250 x 10 mm
Comments = None
Page 36 of 214
ChromatogramFile Name = UDBW3-2
0.00 7.00 14.00 21.00 28.01 35.01259.123
278.201
297.279
316.357
335.436
354.514
Mv Signal
Time(min)
Page 37 of 214
Molecular Weight Distribution CurveFile Name = UDBW3-2
Mn = 1592Mp = 454Mw = 127771Mz = 311093
2.42 3.20 3.97 4.75 5.52 6.29-0.00
0.02
0.04
0.06
0.08
0.10
10*Wf/d[logM
W]
log(Molecular Weight)
Page 38 of 214
Cumulative Wf Distribution CurveFile Name = UDBW3-2
2.42 3.20 3.97 4.75 5.52 6.290.00
0.20
0.40
0.60
0.80
1.01
Cum
ulative Wf
log(Molecular Weight)
Page 39 of 214
Summary of Molecular WeightsFile Name = UDBW3-2Sample Name = J8678 UDB WhiteCalibration File Name = JordiCalibr061814.ASC
Number Average Molecular Weight (Mn) = 1592 Integration Limits =Weight Average Molecular Weight (Mw) = 127771 Left = 13.77Z Average Molecular Weight (Mz) = 311093 Right = 25.02Peak Maximum Molecular Weight (Mp) = 454Polydispersity = 80.26Peak Area = 34060Mobile Phase = THF Temperature = 45 º CDetector = Refractive Index Inj. Volume = 50 µlConcentration = 2.5 mg/ml Flow Rate = 1.2 ml/minRun Date = 6/18/2014 12:31:39 AMColumn = Jordi Gel DVB 2 x Mixed Bed, 250 x 10 mm
Comments = None
Page 40 of 214
Summary of Molecular WeightsFile Name = UDBW3-3Sample Name = J8678 UDB WhiteCalibration File Name = JordiCalibr061814.ASC
Number Average Molecular Weight (Mn) = 1595 Integration Limits =Weight Average Molecular Weight (Mw) = 127889 Left = 13.77Z Average Molecular Weight (Mz) = 310883 Right = 25.02Peak Maximum Molecular Weight (Mp) = 458Polydispersity = 80.19Peak Area = 34124Mobile Phase = THF Temperature = 45 º CDetector = Refractive Index Inj. Volume = 50 µlConcentration = 2.5 mg/ml Flow Rate = 1.2 ml/minRun Date = 6/18/2014 1:12:34 AMColumn = Jordi Gel DVB 2 x Mixed Bed, 250 x 10 mm
Comments = None
Page 41 of 214
ChromatogramFile Name = UDBC3p1-2
0.00 7.00 14.00 21.00 28.01 35.01259.868
280.025
300.181
320.338
340.494
360.651
Mv Signal
Time(min)
Page 42 of 214
Molecular Weight Distribution CurveFile Name = UDBC3p1-2
Mn = 91963Mp = 141508Mw = 179517Mz = 309103
3.75 4.26 4.77 5.28 5.79 6.290.003
0.02
0.05
0.08
0.11
0.13
10*Wf/d[logM
W]
log(Molecular Weight)
Page 43 of 214
Cumulative Wf Distribution CurveFile Name = UDBC3p1-2
3.75 4.26 4.77 5.28 5.79 6.290.00
0.20
0.40
0.60
0.80
1.00
Cum
ulative Wf
log(Molecular Weight)
Page 44 of 214
Summary of Molecular WeightsFile Name = UDBC3p1-2.ASCSample Name = J8678 UDB ClearCalibration File Name = JordiCalibr061814.ASC
Number Average Molecular Weight (Mn) = 91963 Integration Limits =Weight Average Molecular Weight (Mw) = 179517 Left = 13.77Z Average Molecular Weight (Mz) = 309103 Right = 21.33Peak Maximum Molecular Weight (Mp) = 141508Polydispersity = 1.95Peak Area = 25859Mobile Phase = THF Temperature = 45 º CDetector = Refractive Index Inj. Volume = 50 µlConcentration = 2.5 mg/ml Flow Rate = 1.2 ml/minRun Date = 6/17/2014 10:28:47 PMColumn = Jordi Gel DVB 2 x Mixed Bed, 250 x 10 mm
Comments = None
Page 45 of 214
Summary of Molecular WeightsFile Name = UDBC3p1-3.ASCSample Name = J8678 UDB ClearCalibration File Name = JordiCalibr061814.ASC
Number Average Molecular Weight (Mn) = 93568 Integration Limits =Weight Average Molecular Weight (Mw) = 180400 Left = 13.77Z Average Molecular Weight (Mz) = 309956 Right = 21.33Peak Maximum Molecular Weight (Mp) = 143102Polydispersity = 1.93Peak Area = 25906Mobile Phase = THF Temperature = 45 º CDetector = Refractive Index Inj. Volume = 50 µlConcentration = 2.5 mg/ml Flow Rate = 1.2 ml/minRun Date = 6/17/2014 11:09:42 PMColumn = Jordi Gel DVB 2 x Mixed Bed, 250 x 10 mm
Comments = None
Page 46 of 214
ChromatogramFile Name = UDBW3p1-2
0.00 7.00 14.00 21.00 28.01 35.01259.123
278.201
297.279
316.357
335.436
354.514
Mv Signal
Time(min)
Page 47 of 214
Molecular Weight Distribution CurveFile Name = UDBW3p1-2
Mn = 92450Mp = 143658Mw = 180464Mz = 311477
3.75 4.26 4.77 5.28 5.79 6.290.003
0.02
0.05
0.08
0.10
0.13
10*Wf/d[logM
W]
log(Molecular Weight)
Page 48 of 214
Cumulative Wf Distribution CurveFile Name = UDBW3p1-2
3.75 4.26 4.77 5.28 5.79 6.290.00
0.20
0.40
0.60
0.80
1.00
Cum
ulative Wf
log(Molecular Weight)
Page 49 of 214
Summary of Molecular WeightsFile Name = UDBW3p1-2.ASCSample Name = J8678 UDB WhiteCalibration File Name = JordiCalibr061814.ASC
Number Average Molecular Weight (Mn) = 92450 Integration Limits =Weight Average Molecular Weight (Mw) = 180464 Left = 13.77Z Average Molecular Weight (Mz) = 311477 Right = 21.33Peak Maximum Molecular Weight (Mp) = 143658Polydispersity = 1.95Peak Area = 24085Mobile Phase = THF Temperature = 45 º CDetector = Refractive Index Inj. Volume = 50 µlConcentration = 2.5 mg/ml Flow Rate = 1.2 ml/minRun Date = 6/18/2014 12:31:39 AMColumn = Jordi Gel DVB 2 x Mixed Bed, 250 x 10 mm
Comments = None
Page 50 of 214
Summary of Molecular WeightsFile Name = UDBW3p1-3.ASCSample Name = J8678 UDB WhiteCalibration File Name = JordiCalibr061814.ASC
Number Average Molecular Weight (Mn) = 94431 Integration Limits =Weight Average Molecular Weight (Mw) = 181181 Left = 13.77Z Average Molecular Weight (Mz) = 311274 Right = 21.33Peak Maximum Molecular Weight (Mp) = 143523Polydispersity = 1.92Peak Area = 24057Mobile Phase = THF Temperature = 45 º CDetector = Refractive Index Inj. Volume = 50 µlConcentration = 2.5 mg/ml Flow Rate = 1.2 ml/minRun Date = 6/18/2014 1:12:34 AMColumn = Jordi Gel DVB 2 x Mixed Bed, 250 x 10 mm
Comments = None
Page 51 of 214
ChromatogramFile Name = UDBC3p2-2
0.00 7.00 14.00 21.00 28.01 35.01259.868
280.025
300.181
320.338
340.494
360.651
Mv Signal
Time(min)
Page 52 of 214
Molecular Weight Distribution CurveFile Name = UDBC3p2-2
Mn = 1421Mp = 1349Mw = 1611Mz = 1987
2.93 3.09 3.26 3.42 3.59 3.75-0.00
0.06
0.13
0.20
0.27
0.33
10*Wf/d[logM
W]
log(Molecular Weight)
Page 53 of 214
Cumulative Wf Distribution CurveFile Name = UDBC3p2-2
2.93 3.09 3.26 3.42 3.59 3.750.00
0.20
0.40
0.60
0.80
1.01
Cum
ulative Wf
log(Molecular Weight)
Page 54 of 214
Summary of Molecular WeightsFile Name = UDBC3p2-2.ASCSample Name = J8678 UDB ClearCalibration File Name = JordiCalibr061814.ASC
Number Average Molecular Weight (Mn) = 1421 Integration Limits =Weight Average Molecular Weight (Mw) = 1611 Left = 21.33Z Average Molecular Weight (Mz) = 1987 Right = 23.72Peak Maximum Molecular Weight (Mp) = 1349Polydispersity = 1.13Peak Area = 923Mobile Phase = THF Temperature = 45 º CDetector = Refractive Index Inj. Volume = 50 µlConcentration = 2.5 mg/ml Flow Rate = 1.2 ml/minRun Date = 6/17/2014 10:28:47 PMColumn = Jordi Gel DVB 2 x Mixed Bed, 250 x 10 mm
Comments = None
Page 55 of 214
Summary of Molecular WeightsFile Name = UDBC3p2-3.ASCSample Name = J8678 UDB ClearCalibration File Name = JordiCalibr061814.ASC
Number Average Molecular Weight (Mn) = 1414 Integration Limits =Weight Average Molecular Weight (Mw) = 1601 Left = 21.33Z Average Molecular Weight (Mz) = 1970 Right = 23.72Peak Maximum Molecular Weight (Mp) = 1354Polydispersity = 1.13Peak Area = 945Mobile Phase = THF Temperature = 45 º CDetector = Refractive Index Inj. Volume = 50 µlConcentration = 2.5 mg/ml Flow Rate = 1.2 ml/minRun Date = 6/17/2014 11:09:42 PMColumn = Jordi Gel DVB 2 x Mixed Bed, 250 x 10 mm
Comments = None
Page 56 of 214
ChromatogramFile Name = UDBW3p2-2
0.00 7.00 14.00 21.00 28.01 35.01259.123
278.201
297.279
316.357
335.436
354.514
Mv Signal
Time(min)
Page 57 of 214
Molecular Weight Distribution CurveFile Name = UDBW3p2-2
Mn = 1392Mp = 1358Mw = 1546Mz = 1851
2.93 3.09 3.26 3.42 3.59 3.750.000
0.06
0.13
0.20
0.28
0.35
10*Wf/d[logM
W]
log(Molecular Weight)
Page 58 of 214
Cumulative Wf Distribution CurveFile Name = UDBW3p2-2
2.93 3.09 3.26 3.42 3.59 3.750.00
0.20
0.40
0.60
0.80
1.01
Cum
ulative Wf
log(Molecular Weight)
Page 59 of 214
Summary of Molecular WeightsFile Name = UDBW3p2-2.ASCSample Name = J8678 UDB WhiteCalibration File Name = JordiCalibr061814.ASC
Number Average Molecular Weight (Mn) = 1392 Integration Limits =Weight Average Molecular Weight (Mw) = 1546 Left = 21.33Z Average Molecular Weight (Mz) = 1851 Right = 23.72Peak Maximum Molecular Weight (Mp) = 1358Polydispersity = 1.11Peak Area = 746Mobile Phase = THF Temperature = 45 º CDetector = Refractive Index Inj. Volume = 50 µlConcentration = 2.5 mg/ml Flow Rate = 1.2 ml/minRun Date = 6/18/2014 12:31:39 AMColumn = Jordi Gel DVB 2 x Mixed Bed, 250 x 10 mm
Comments = None
Page 60 of 214
Summary of Molecular WeightsFile Name = UDBW3p2-3.ASCSample Name = J8678 UDB WhiteCalibration File Name = JordiCalibr061814.ASC
Number Average Molecular Weight (Mn) = 1385 Integration Limits =Weight Average Molecular Weight (Mw) = 1526 Left = 21.33Z Average Molecular Weight (Mz) = 1789 Right = 23.72Peak Maximum Molecular Weight (Mp) = 1365Polydispersity = 1.10Peak Area = 797Mobile Phase = THF Temperature = 45 º CDetector = Refractive Index Inj. Volume = 50 µlConcentration = 2.5 mg/ml Flow Rate = 1.2 ml/minRun Date = 6/18/2014 1:12:34 AMColumn = Jordi Gel DVB 2 x Mixed Bed, 250 x 10 mm
Comments = None
Page 61 of 214
ChromatogramFile Name = UDBC3p3-2
0.00 7.00 14.00 21.00 28.01 35.01259.868
280.025
300.181
320.338
340.494
360.651
Mv Signal
Time(min)
Page 62 of 214
Molecular Weight Distribution CurveFile Name = UDBC3p3-2
Mn = 443Mp = 450Mw = 454Mz = 465
2.42 2.53 2.63 2.73 2.83 2.93-0.01
0.06
0.14
0.22
0.29
0.37
10*Wf/d[logM
W]
log(Molecular Weight)
Page 63 of 214
Cumulative Wf Distribution CurveFile Name = UDBC3p3-2
2.42 2.53 2.63 2.73 2.83 2.930.00
0.20
0.40
0.60
0.80
1.00
Cum
ulative Wf
log(Molecular Weight)
Page 64 of 214
Summary of Molecular WeightsFile Name = UDBC3p3-2.ASCSample Name = J8678 UDB ClearCalibration File Name = JordiCalibr061814.ASC
Number Average Molecular Weight (Mn) = 443 Integration Limits =Weight Average Molecular Weight (Mw) = 454 Left = 23.72Z Average Molecular Weight (Mz) = 465 Right = 25.02Peak Maximum Molecular Weight (Mp) = 450Polydispersity = 1.02Peak Area = 9780Mobile Phase = THF Temperature = 45 º CDetector = Refractive Index Inj. Volume = 50 µlConcentration = 2.5 mg/ml Flow Rate = 1.2 ml/minRun Date = 6/17/2014 10:28:47 PMColumn = Jordi Gel DVB 2 x Mixed Bed, 250 x 10 mm
Comments = None
Page 65 of 214
Summary of Molecular WeightsFile Name = UDBC3p3-3.ASCSample Name = J8678 UDB ClearCalibration File Name = JordiCalibr061814.ASC
Number Average Molecular Weight (Mn) = 445 Integration Limits =Weight Average Molecular Weight (Mw) = 455 Left = 23.72Z Average Molecular Weight (Mz) = 466 Right = 25.02Peak Maximum Molecular Weight (Mp) = 451Polydispersity = 1.02Peak Area = 9804Mobile Phase = THF Temperature = 45 º CDetector = Refractive Index Inj. Volume = 50 µlConcentration = 2.5 mg/ml Flow Rate = 1.2 ml/minRun Date = 6/17/2014 11:09:42 PMColumn = Jordi Gel DVB 2 x Mixed Bed, 250 x 10 mm
Comments = None
Page 66 of 214
ChromatogramFile Name = UDBW3p3-2
0.00 7.00 14.00 21.00 28.01 35.01259.123
278.201
297.279
316.357
335.436
354.514
Mv Signal
Time(min)
Page 67 of 214
Molecular Weight Distribution CurveFile Name = UDBW3p3-2
Mn = 448Mp = 454Mw = 458Mz = 469
2.42 2.53 2.63 2.73 2.83 2.93-0.01
0.06
0.14
0.22
0.29
0.37
10*Wf/d[logM
W]
log(Molecular Weight)
Page 68 of 214
Cumulative Wf Distribution CurveFile Name = UDBW3p3-2
2.42 2.53 2.63 2.73 2.83 2.930.00
0.20
0.40
0.60
0.80
1.00
Cum
ulative Wf
log(Molecular Weight)
Page 69 of 214
Summary of Molecular WeightsFile Name = UDBW3p3-2.ASCSample Name = J8678 UDB WhiteCalibration File Name = JordiCalibr061814.ASC
Number Average Molecular Weight (Mn) = 448 Integration Limits =Weight Average Molecular Weight (Mw) = 458 Left = 23.72Z Average Molecular Weight (Mz) = 469 Right = 25.02Peak Maximum Molecular Weight (Mp) = 454Polydispersity = 1.02Peak Area = 9229Mobile Phase = THF Temperature = 45 º CDetector = Refractive Index Inj. Volume = 50 µlConcentration = 2.5 mg/ml Flow Rate = 1.2 ml/minRun Date = 6/18/2014 12:31:39 AMColumn = Jordi Gel DVB 2 x Mixed Bed, 250 x 10 mm
Comments = None
Page 70 of 214
Summary of Molecular WeightsFile Name = UDBW3p3-3.ASCSample Name = J8678 UDB WhiteCalibration File Name = JordiCalibr061814.ASC
Number Average Molecular Weight (Mn) = 451 Integration Limits =Weight Average Molecular Weight (Mw) = 461 Left = 23.72Z Average Molecular Weight (Mz) = 473 Right = 25.02Peak Maximum Molecular Weight (Mp) = 458Polydispersity = 1.02Peak Area = 9271Mobile Phase = THF Temperature = 45 º CDetector = Refractive Index Inj. Volume = 50 µlConcentration = 2.5 mg/ml Flow Rate = 1.2 ml/minRun Date = 6/18/2014 1:12:34 AMColumn = Jordi Gel DVB 2 x Mixed Bed, 250 x 10 mm
Comments = None
Page 71 of 214
LCMS Data
Page 72 of 214
Qualitative Analysis Report
150 0 ESI
User Chromatograms
Fragmentor Voltage Collision Energy Ionization Mode
--- End Of Report ---
IRM Calibration Status Success DA Method Default.m
Comment
Instrument Name Instrument 1 User Name
Acq Method Default-DualESI-neg.m Acquired Time 7/3/2014 7:36:50 AM
Data Filename J8768_methodblank_neg_1.d Sample Name methodblank
Sample Type Blank Position Vial 42
Page 1 of 1 Printed at: 4:59 PM on: 7/23/2014
Page 73 of 214
Qualitative Analysis Report
150 0 ESI
User Chromatograms
Fragmentor Voltage Collision Energy Ionization Mode
--- End Of Report ---
IRM Calibration Status Success DA Method Default.m
Comment
Instrument Name Instrument 1 User Name
Acq Method Default-DualESI-pos.m Acquired Time 7/3/2014 6:48:06 AM
Data Filename J8768_methodblank_pos_1.d Sample Name methodblank
Sample Type Blank Position Vial 42
Page 1 of 1 Printed at: 4:59 PM on: 7/23/2014
Page 74 of 214
Qualitative Analysis Report
150 0 ESI
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
-0.84
-2.28
Ion Form.
C39 H68 Cl O9
C40 H69 O11
Best Match
C39 H68 O9
C39 H68 O9
Score
80.09
93.49
m/z
715.4563
725.4866
Mass
680.4869
680.4879
150
Collision Energy
0
Ionization Mode
ESI
MFG Results
User Chromatograms
Fragmentor Voltage Collision Energy Ionization Mode
User Spectra
Fragmentor Voltage
IRM Calibration Status Success DA Method Default.m
Comment
Instrument Name Instrument 1 User Name
Acq Method Default-DualESI-neg.m Acquired Time 7/3/2014 10:03:03 AM
Data Filename J8768_UDB CLear_neg_1.d Sample Name UDB Clear
Sample Type Blank Position Vial 43
Page 1 of 5 Printed at: 1:59 PM on: 7/25/2014
Page 75 of 214
Qualitative Analysis Report
Diff. Ion Form.Best Match ScoreMFG Resultsm/z Mass
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
1.12
-3.01
Ion Form.
C57 H98 Cl O12
C58 H99 O14
Best Match
C57 H98 O12
C57 H98 O12
Score
72.79
93.21
MFG Resultsm/z
1009.6737
1019.7072
Mass
974.7047
974.7088
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Score
91.35
Diff.
-5.14
Ion Form.
C18 H33 O2
MFG Resultsm/z
281.2501
Mass
282.2573
Best Match
C18 H34 O2
Page 2 of 5 Printed at: 1:59 PM on: 7/25/2014
Page 76 of 214
Qualitative Analysis Report
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
0.01
-1.29
Ion Form.
C55 H98 Cl O10
C56 H99 O12
Best Match
C55 H98 O10
C55 H98 O10
Score
88.92
98.03
MFG Resultsm/z
953.6864
963.7155
Mass
918.716
918.7172
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
-3.41
-2.67
Ion Form.
C57 H100 Cl O11
C58 H101 O13
Best Match
C57 H100 O11
C57 H100 O11
Score
85.45
94.53
MFG Resultsm/z
995.6985
1005.7275
Mass
960.7298
960.7291
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
-0.48
-3.77
C37 H68 Cl O7
C38 H69 O9
C37 H68 O7
C37 H68 O7
98.26
91.57
659.4664
669.4973
624.4968
624.4989
Page 3 of 5 Printed at: 1:59 PM on: 7/25/2014
Page 77 of 214
Qualitative Analysis Report
Diff. Ion Form.Best Match ScoreMFG Resultsm/z Mass
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
2.36
-0.16
Ion Form.
C55 H100 Cl O9
C56 H101 O11
Best Match
C55 H100 O9
C55 H100 O9
Score
66.9
98.89
MFG Resultsm/z
939.7025
949.7352
Mass
904.7346
904.7369
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Score
96.51
Diff.
-1.69
Ion Form.
C58 H103 O12
MFG Resultsm/z
991.7475
Mass
946.7489
Best Match
C57 H102 O10
Page 4 of 5 Printed at: 1:59 PM on: 7/25/2014
Page 78 of 214
Qualitative Analysis Report
Score (DB)
96.13
Hits (DB)
1
--- End Of Report ---
Name
Linoleic acid
Formula
C18 H32 O2
Ion
(M-H)-
Database Resultsm/z
279.2335
Charge State
1
Abundance
48380.76
Score
97.15
Diff.
-1.8
Ion Form.
C18 H31 O2
MFG Resultsm/z
279.2335
Mass
280.2407
Best Match
C18 H32 O2
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
1.83
0.42
C57 H104 Cl O9
C58 H105 O11
C57 H104 O9
C57 H104 O9
69.83
98.03
967.7349
977.7662
932.7663
932.7676
Page 5 of 5 Printed at: 1:59 PM on: 7/25/2014
Page 79 of 214
Qualitative Analysis Report
150 0 ESI
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
-3.97
-0.78
-0.98
Ion Form.
C15 H23 O4
C15 H22 Na O4
C15 H26 N O4
Best Match
C15 H22 O4
C15 H22 O4
C15 H22 O4
Score
94.87
83.92
97.35
m/z
267.1602
289.1411
284.1861
Mass
266.1529
266.152
266.1521
150
Collision Energy
0
Ionization Mode
ESI
MFG Results
User Chromatograms
Fragmentor Voltage Collision Energy Ionization Mode
User Spectra
Fragmentor Voltage
IRM Calibration Status Some Ions Missed DA Method Default.m
Comment
Instrument Name Instrument 1 User Name
Acq Method Default-DualESI-pos.m Acquired Time 7/3/2014 9:14:19 AM
Data Filename J8768_UDB CLear_pos_1.d Sample Name UDB Clear
Sample Type Blank Position Vial 43
Page 1 of 9 Printed at: 5:00 PM on: 7/23/2014
Page 80 of 214
Qualitative Analysis Report
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
-3.57
-0.54
-4.29
Ion Form.
C24 H52 O10 P
C24 H51 Na O10 P
C24 H55 N O10 P
Best Match
C24 H51 O10 P
C24 H51 O10 P
C24 H51 O10 P
Score
92.69
97.56
90.15
MFG Resultsm/z
531.331
553.3112
548.3584
Mass
530.3239
530.3223
530.3243
Score (DB)
96.91
Hits (DB)
1
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Name
Triphenyl phosphate
Formula
C18 H15 O4 P
Ion
(M+H)+
Database Resultsm/z
327.0787
Charge State
1
Abundance
3575331
Diff.
-2.42
0.98
-2.74
Ion Form.
C18 H16 O4 P
C18 H15 Na O4 P
C18 H19 N O4 P
Best Match
C18 H15 O4 P
C18 H15 O4 P
C18 H15 O4 P
Score
96.96
98.05
94.19
MFG Resultsm/z
327.0787
349.0596
344.1057
Mass
326.0716
326.0705
326.0717
Page 2 of 9 Printed at: 5:00 PM on: 7/23/2014
Page 81 of 214
Qualitative Analysis Report
Diff.
-3.92
-4.54
Ion Form.
C39 H68 Na O9
C39 H72 N O9
Best Match
C39 H68 O9
C39 H68 O9
Score
87.44
88
MFG Resultsm/z
703.4787
698.5232
Mass
680.489
680.4894
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
-1.78
0.43
Ion Form.
C20 H28 O4 P
C20 H27 Na O4 P
Best Match
C20 H27 O4 P
C20 H27 O4 P
Score
97.63
83.39
MFG Resultsm/z
363.1725
385.1536
Mass
362.1653
362.1645
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
1.22
-2.08
Ion Form.
C19 H34 Na O4
C19 H38 N O4
Best Match
C19 H34 O4
C19 H34 O4
Score
97.84
98.37
MFG Resultsm/z
349.2347
344.2802
Mass
326.2453
326.2464
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Qualitative Analysis Report
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Ion Form.
C77 H20 O2 P
C75 H21 Na O2 P
C61 H101 N O8 P
C58 H26 N O17
C55 H63 N O15 P
Diff.
0.98
-1.45
1.7
-0.17
2.28
Score
75.23
73.07
95.89
92.44
78.14
Best Match
C77 H19 O2 P
C75 H21 O2 P
C61 H97 O8 P
C58 H22 O17
C55 H59 O15 P1008.3883
Mass
1006.1113
984.1293
988.6904
990.0859
990.3569
MFG Resultsm/z
1007.1222
1007.1222
1006.7244
1008.12
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Score
94.71
Diff.
1.33
Ion Form.
C39 H66 O3 P
MFG Resultsm/z
613.4734
Mass
612.4663
Best Match
C39 H65 O3 P
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Page 4 of 9 Printed at: 5:00 PM on: 7/23/2014
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Qualitative Analysis Report
Fragmentor Voltage Collision Energy Ionization Mode
Score
87.63
Diff.
-4.21
Ion Form.
C55 H102 N O10
MFG Resultsm/z
936.7536
Mass
918.7199
Best Match
C55 H98 O10
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Score
85.28
Diff.
-4.49
Ion Form.
C57 H104 N O11
MFG Resultsm/z
978.765
Mass
960.7309
Best Match
C57 H100 O11
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Score
78.47
Diff.
-5.51
Ion Form.
C57 H102 N O12
MFG Resultsm/z
992.7457
Mass
974.7112
Best Match
C57 H98 O12
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Qualitative Analysis Report
Diff.
-1.67
-3.52
Ion Form.
C57 H106 Na O8
C57 H110 N O8
Best Match
C57 H106 O8
C57 H106 O8
Score
92.35
90.06
MFG Resultsm/z
941.7805
936.8262
Mass
918.7903
918.792
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
-3.18
-4.7
Ion Form.
C55 H102 Na O8
C55 H106 N O8
Best Match
C55 H102 O8
C55 H102 O8
Score
80.5
85.29
MFG Resultsm/z
913.7517
908.7951
Mass
890.7603
890.7617
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Score
71.56
Diff.
-7.35
Ion Form.
C57 H106 N O10
MFG Resultsm/z
964.7879
Mass
946.7543
Best Match
C57 H102 O10
150 0 ESI
Page 6 of 9 Printed at: 5:00 PM on: 7/23/2014
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Qualitative Analysis Report
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
-4.52
-6.55
Ion Form.
C55 H104 Na O7
C55 H108 N O7
Best Match
C55 H104 O7
C55 H104 O7
Score
74.82
75.44
MFG Resultsm/z
899.7703
894.8181
Mass
876.7822
876.7839
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
-0.51
-4.12
Ion Form.
C53 H100 Na O7
C53 H104 N O7
Best Match
C53 H100 O7
C53 H100 O7
Score
96.78
87.92
MFG Resultsm/z
871.7373
866.7844
Mass
848.7473
848.7504
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Page 7 of 9 Printed at: 5:00 PM on: 7/23/2014
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Qualitative Analysis Report
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Score
78.46
Diff.
-5.89
Ion Form.
C57 H108 N O9
MFG Resultsm/z
950.8077
Mass
932.7735
Best Match
C57 H104 O9
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
2.24
1.21
Ion Form.
C21 H44 O4 P
C21 H47 N O4 P
Best Match
C21 H43 O4 P
C21 H43 O4 P
Score
93.71
96.85
MFG Resultsm/z
391.2961
408.3233
Mass
390.289
390.2894
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Score
83.92
Diff.
-6.28
Ion Form.
C24 H39 O4
MFG Resultsm/z
391.2869
Mass
390.2795
Best Match
C24 H38 O4
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--- End Of Report ---
Score
85.29
Diff.
4.3
Ion Form.
C57 H100 N O13
MFG Resultsm/z
1006.7148
Mass
988.6808
Best Match
C57 H96 O13
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
-5.09
-2.35
Ion Form.
C55 H100 Na O9
C55 H104 N O9
Best Match
C55 H100 O9
C55 H100 O9
Score
73.66
95.37
MFG Resultsm/z
927.7326
922.7724
Mass
904.7413
904.7389
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Qualitative Analysis Report
150 0 ESI
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Score
96.75
Diff.
-1.38
Ion Form.
C40 H69 O11
m/z
725.486
Mass
726.4928
Best Match
C40 H70 O11
150
Collision Energy
0
Ionization Mode
ESI
MFG Results
User Chromatograms
Fragmentor Voltage Collision Energy Ionization Mode
User Spectra
Fragmentor Voltage
IRM Calibration Status Success DA Method Default.m
Comment
Instrument Name Instrument 1 User Name
Acq Method Default-DualESI-neg.m Acquired Time 7/3/2014 12:29:12 PM
Data Filename J8768_UDB White_neg_1.d Sample Name UDB White
Sample Type Blank Position Vial 44
Page 1 of 5 Printed at: 5:00 PM on: 7/23/2014
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Qualitative Analysis Report
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Score
87.14
Diff.
-6.09
Ion Form.
C18 H33 O2
MFG Resultsm/z
281.2505
Mass
282.2576
Best Match
C18 H34 O2
Score (DB)
97.31
Hits (DB)
1
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Name
Linoleic acid
Formula
C18 H32 O2
Ion
(M-H)-
Database Resultsm/z
279.2333
Charge State
1
Abundance
70716.88
Score
98.26
Diff.
-1.59
Ion Form.
C18 H31 O2
MFG Resultsm/z
279.2333
Mass
280.2407
Best Match
C18 H32 O2
Page 2 of 5 Printed at: 5:00 PM on: 7/23/2014
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Qualitative Analysis Report
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
-0.8
-3.1
Ion Form.
C57 H100 Cl O11
C58 H101 O13
Best Match
C57 H100 O11
C57 H100 O11
Score
90.4
92.81
MFG Resultsm/z
995.6959
1005.728
Mass
960.7273
960.7295
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
-0.73
-1.23
Ion Form.
C37 H68 Cl O7
C38 H69 O9
Best Match
C37 H68 O7
C37 H68 O7
Score
89.28
96.28
MFG Resultsm/z
659.4651
669.4957
Mass
624.497
624.4973
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
-1.16
-1.77
Ion Form.
C57 H98 Cl O12
C58 H99 O14
Best Match
C57 H98 O12
C57 H98 O12
Score
85.77
96.95
MFG Resultsm/z
1009.6747
1019.7062
Mass
974.707
974.7076
Page 3 of 5 Printed at: 5:00 PM on: 7/23/2014
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Qualitative Analysis Report
Diff. Ion Form.Best Match ScoreMFG Resultsm/z Mass
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
-3.69
-0.94
Ion Form.
C57 H102 Cl O10
C58 H103 O12
Best Match
C57 H102 O10
C57 H102 O10
Score
83.9
98.08
MFG Resultsm/z
981.7217
991.7468
Mass
946.7508
946.7482
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Score
95.13
Diff.
-2.25
Ion Form.
C56 H99 O12
MFG Resultsm/z
963.7164
Mass
918.7181
Best Match
C55 H98 O10
Page 4 of 5 Printed at: 5:00 PM on: 7/23/2014
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Qualitative Analysis Report
--- End Of Report ---
Diff.
0.99
-0.3
Ion Form.
C57 H104 Cl O9
C58 H105 O11
Best Match
C57 H104 O9
C57 H104 O9
Score
95.75
98.16
MFG Resultsm/z
967.7381
977.767
Mass
932.7671
932.7683
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
2.24
-0.23
C55 H100 Cl O9
C56 H101 O11
C55 H100 O9
C55 H100 O9
71.62
98.78
939.7038
949.7353
904.7347
904.7369
Page 5 of 5 Printed at: 5:00 PM on: 7/23/2014
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Qualitative Analysis Report
150 0 ESI
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
-3.44
-0.3
Ion Form.
C15 H23 O4
C15 H26 N O4
Best Match
C15 H22 O4
C15 H22 O4
Score
95.56
96.1
m/z
267.1601
284.1859
Mass
266.1527
266.1519
150
Collision Energy
0
Ionization Mode
ESI
MFG Results
User Chromatograms
Fragmentor Voltage Collision Energy Ionization Mode
User Spectra
Fragmentor Voltage
IRM Calibration Status Some Ions Missed DA Method Default.m
Comment
Instrument Name Instrument 1 User Name
Acq Method Default-DualESI-pos.m Acquired Time 7/3/2014 11:40:36 AM
Data Filename J8768_UDB White_pos_1.d Sample Name UDB White
Sample Type Blank Position Vial 44
Page 1 of 9 Printed at: 5:01 PM on: 7/23/2014
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Qualitative Analysis Report
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
0.73
-2.03
Ion Form.
C19 H34 Na O4
C19 H38 N O4
Best Match
C19 H34 O4
C19 H34 O4
Score
95.18
98.51
MFG Resultsm/z
349.2345
344.2802
Mass
326.2455
326.2464
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
-2.17
2.16
-2.69
Ion Form.
C18 H16 O4 P
C18 H15 Na O4 P
C18 H19 N O4 P
Best Match
C18 H15 O4 P
C18 H15 O4 P
C18 H15 O4 P
Score
98.16
84.11
96.37
MFG Resultsm/z
327.0788
349.0594
344.1057
Mass
326.0715
326.0701
326.0717
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Qualitative Analysis Report
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Score
94.2
Diff.
0.56
Ion Form.
C39 H66 O3 P
MFG Resultsm/z
613.4738
Mass
612.4668
Best Match
C39 H65 O3 P
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
-3.88
-4.1
Ion Form.
C39 H68 Na O9
C39 H72 N O9
Best Match
C39 H68 O9
C39 H68 O9
Score
88.21
90.05
MFG Resultsm/z
703.4787
698.5228
Mass
680.489
680.4891
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
-2.65
-3.31
Ion Form.
C20 H28 O4 P
C20 H31 N O4 P
Best Match
C20 H27 O4 P
C20 H27 O4 P
Score
96.53
95.69
MFG Resultsm/z
363.1728
380.1998
Mass
362.1657
362.1659
Page 3 of 9 Printed at: 5:01 PM on: 7/23/2014
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Qualitative Analysis Report
Score Diff. Ion Form.MFG Resultsm/z Mass Best Match
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
7.72
6.69
Ion Form.
C21 H44 O4 P
C21 H47 N O4 P
Best Match
C21 H43 O4 P
C21 H43 O4 P
Score
77.36
82.56
MFG Resultsm/z
391.2939
408.3211
Mass
390.2869
390.2873
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Score
81.62
Diff.
-4.79
Ion Form.
C57 H102 N O12
MFG Resultsm/z
992.7451
Mass
974.7105
Best Match
C57 H98 O12
Page 4 of 9 Printed at: 5:01 PM on: 7/23/2014
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Qualitative Analysis Report
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Score
81.13
Diff.
-5.42
Ion Form.
C57 H106 N O10
MFG Resultsm/z
964.7861
Mass
946.7524
Best Match
C57 H102 O10
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Score
82.98
Diff.
-5.14
Ion Form.
C55 H102 N O10
MFG Resultsm/z
936.7544
Mass
918.7207
Best Match
C55 H98 O10
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
96.48 -1.82 C57 H104 N O11978.7623 960.7283 C57 H100 O11
Page 5 of 9 Printed at: 5:01 PM on: 7/23/2014
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Qualitative Analysis Report
Score
95.08
Diff.
0.7
Ion Form.
C55 H99 O7
MFG Resultsm/z
871.7387
Mass
870.7306
Best Match
C55 H98 O7
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Score
85.49
Diff.
-4.58
Ion Form.
C57 H110 N O8
MFG Resultsm/z
936.8267
Mass
918.793
Best Match
C57 H106 O8
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Score
86.87
Diff.
-4.37
Ion Form.
C55 H106 N O8
MFG Resultsm/z
908.7948
Mass
890.7614
Best Match
C55 H102 O8
Page 6 of 9 Printed at: 5:01 PM on: 7/23/2014
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Qualitative Analysis Report
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Score
77.43
Diff.
-8.55
Ion Form.
C24 H39 O4
MFG Resultsm/z
391.2876
Mass
390.2803
Best Match
C24 H38 O4
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
-3.4
-4.73
Ion Form.
C55 H104 Na O7
C55 H108 N O7
Best Match
C55 H104 O7
C55 H104 O7
Score
74.8
84.46
MFG Resultsm/z
899.7684
894.8165
Mass
876.7812
876.7824
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Page 7 of 9 Printed at: 5:01 PM on: 7/23/2014
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Qualitative Analysis Report
Fragmentor Voltage Collision Energy Ionization Mode
Score
93.83
Diff.
-2.56
Ion Form.
C57 H108 N O9
MFG Resultsm/z
950.8035
Mass
932.7704
Best Match
C57 H104 O9
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Score
97.85
Diff.
-1.43
Ion Form.
C55 H104 N O9
MFG Resultsm/z
922.7717
Mass
904.738
Best Match
C55 H100 O9
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Page 8 of 9 Printed at: 5:01 PM on: 7/23/2014
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Qualitative Analysis Report
--- End Of Report ---
150 0 ESI
Page 9 of 9 Printed at: 5:01 PM on: 7/23/2014
Page 102 of 214
NMR Data
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Page 112 of 214
PYMS Data
Page 113 of 214
File :C:\msdchem\1\DATA\2014\Temp\052814\Corrected Names\J8678_Jor... di_UDB_Clear_B_py1.DOperator : Courtney McGowanInstrument : Instrument #1Acquired : 21 May 2014 10:31 using AcqMethod PYMS.MSample Name: J8678 Jordi in House UDB Clear Misc Info : J8678 Jordi in House UDB Clear
2.00 4.00 6.00 8.00 10.00 12.00 14.00 16.00 18.00 20.00 22.00 24.00 26.00 28.00
500000
1000000
1500000
2000000
2500000
3000000
3500000
4000000
4500000
5000000
5500000
6000000
6500000
7000000
7500000
8000000
8500000
9000000
9500000
1e+07
1.05e+07
1.1e+07
1.15e+07
1.2e+07
1.25e+07
Time-->
Abundance TIC: J8678_Jordi_UDB_Clear_B_py1.D\data.ms
Page 114 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 93 (0.788 min): J8678_Jordi_UDB_Clear_B_py1.D\data.msCompound in Library Factor = 551
30 32 34 36 38 40 42 44 46 48 500
50
100
35
36
37
38
39 44
Hit 1 : Hydrogen chlorideClH; MF: 905; RMF: 907; Prob 98.9%; CAS: 7647-01-0; Lib: mainlib; ID: 1496.
30 32 34 36 38 40 42 44 46 48 500
50
100
35
36
37
38
ClH
Hit 2 : Hydrogen chlorideClH; MF: 853; RMF: 855; Prob 98.9%; CAS: 7647-01-0; Lib: replib; ID: 634.
30 32 34 36 38 40 42 44 46 48 500
50
100
35
36
37
38
ClH
Page 115 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 110 (0.916 min): J8678_Jordi_UDB_Clear_B_py1.D\data.msCompound in Library Factor = 207
30 40 50 60 70 80 900
50
100
3236 39
41 49
52
53 56 63 6774 76
77
78
79
Hit 1 : BenzeneC6H6; MF: 961; RMF: 962; Prob 73.9%; CAS: 71-43-2; Lib: replib; ID: 9593.
30 40 50 60 70 80 900
50
100
3940 43 49
52
53 63 74 76
77
78
79
Hit 2 : BenzeneC6H6; MF: 948; RMF: 950; Prob 73.9%; CAS: 71-43-2; Lib: mainlib; ID: 41198.
30 40 50 60 70 80 900
50
100
3940 49
51
53 63 74 76
77
78
79
Page 116 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 130 (1.067 min): J8678_Jordi_UDB_Clear_B_py1.D\data.msCompound in Library Factor = -168
30 40 50 60 70 80 90 100 110 1200
50
100
32 36
39
41
53
55
70
74 78 81
83
91 95
112
Hit 1 : Hexane, 2-methyl-4-methylene-C8H16; MF: 889; RMF: 932; Prob 31.7%; CAS: 3404-80-6; Lib: mainlib; ID: 32236.
30 40 50 60 70 80 90 100 110 1200
50
100
39
41
43
53
55
70
79
83
97
112
Hit 2 : Heptane, 3-methylene-C8H16; MF: 883; RMF: 924; Prob 24.9%; CAS: 1632-16-2; Lib: replib; ID: 7908.
30 40 50 60 70 80 90 100 110 1200
50
100
39
41
5153
55
70
7783
112
Page 117 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 132 (1.082 min): J8678_Jordi_UDB_Clear_B_py1.D\data.msCompound in Library Factor = -168
30 40 50 60 70 80 90 100 110 1200
50
100
32 36
39
41
53
55
70
74 79
83
91 97
112
Hit 1 : 5-Methyl-3-hepteneC8H16; MF: 890; RMF: 914; Prob 19.2%; CAS: 50422-80-5; Lib: mainlib; ID: 18724.
30 40 50 60 70 80 90 100 110 1200
50
100
39
41
53
55
67 7079
83
97
112
Hit 2 : 3-Heptene, 3-methyl-C8H16; MF: 890; RMF: 912; Prob 19.2%; CAS: 7300-03-0; Lib: mainlib; ID: 18788.
30 40 50 60 70 80 90 100 110 1200
50
100
39
41
4353
55
6770
79
83
97
112
Page 118 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 135 (1.105 min): J8678_Jordi_UDB_Clear_B_py1.D\data.msCompound in Library Factor = -217
30 40 50 60 70 80 90 100 110 1200
50
100
3236
39
41
53
55
6567
70
78 81
83
91 95
112
Hit 1 : Hexane, 2-methyl-4-methylene-C8H16; MF: 880; RMF: 908; Prob 13.4%; CAS: 3404-80-6; Lib: mainlib; ID: 32236.
30 40 50 60 70 80 90 100 110 1200
50
100
39
41
43
53
55
70
79
83
97
112
Hit 2 : 2-Heptene, 3-methyl-C8H16; MF: 877; RMF: 899; Prob 11.9%; CAS: 3404-75-9; Lib: mainlib; ID: 32261.
30 40 50 60 70 80 90 100 110 1200
50
100
39
41
53
55
67
70
77 81
83
112
Page 119 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 214 (1.700 min): J8678_Jordi_UDB_Clear_B_py1.D\data.msCompound in Library Factor = 102
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
41
57
7077
8391
99
105 119 146 207
Hit 1 : Heptane, 3-(chloromethyl)-C8H17Cl; MF: 880; RMF: 894; Prob 53.6%; CAS: 123-04-6; Lib: mainlib; ID: 21205.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
30
41
57
63 70 77 83 91
99
119
Cl
Hit 2 : Heptane, 3-(chloromethyl)-C8H17Cl; MF: 860; RMF: 871; Prob 53.6%; CAS: 123-04-6; Lib: replib; ID: 5898.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
30
43
57
63 70 77 83 91
99
105119
148
Cl
Page 120 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 228 (1.805 min): J8678_Jordi_UDB_Clear_B_py1.D\data.ms (-222)Compound in Library Factor = -1750
30 40 50 60 70 80 90 100 110 120 1300
50
100
3139
43
45 51
57
63
70
79
83
8991 97
103 112
115
117
Hit 1 : Octanoic acid, 3-phenylpropyl esterC17H26O2; MF: 639; RMF: 652; Prob 6.29%; CAS: 68141-25-3; Lib: mainlib; ID: 79760.
30 40 50 60 70 80 90 100 110 120 1300
50
100
3039
41
51
57
60 65 69 73 78 83 89
91
98104
118
127
O
O
Hit 2 : Cyclohexanecarboxylic acid, 3-phenylpropyl esterC16H22O2; MF: 631; RMF: 645; Prob 4.69%; CAS: 70275-61-5; Lib: mainlib; ID: 79740.
30 40 50 60 70 80 90 100 110 120 1300
50
100
3941
44 51
55
60 65 69 73 77 81
83
89
91
98 104 111
118
129
O
O
Page 121 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1027 (7.826 min): J8678_Jordi_UDB_Clear_B_py1.D\data.ms (-1021)Compound in Library Factor = -1008
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
32
43 55
70
83112
121
149
167
179 223 241284
Hit 1 : Phthalic acid, butyl undecyl esterC23H36O4; MF: 626; RMF: 690; Prob 18.9%; Lib: mainlib; ID: 109607.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
4157
697683 104121 133
149
167 205223
O
O
O
O
Hit 2 : Phthalic acid, 2-ethylhexyl hexyl esterC22H34O4; MF: 592; RMF: 700; Prob 4.83%; Lib: mainlib; ID: 110439.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
43 57 7083 93 104 121 132
149
167 233251
279
O
O
O
O
Page 122 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1050 (7.999 min): J8678_Jordi_UDB_Clear_B_py1.D\data.ms (-1048)Compound in Library Factor = 154
40 60 80 100 120 140 160 180 200 220 240 260 280 300 3200
50
100
3947
51
57 65
77
85 98 129 141
153
170 199
217
310
Hit 1 : Phosphorous acid, triphenyl esterC18H15O3P; MF: 833; RMF: 850; Prob 94.6%; CAS: 101-02-0; Lib: mainlib; ID: 153159.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 3200
50
100
39 47
5165
77
84 93 115 127 140
153
170189
199
217
233 246
310
PO
O
O
Hit 2 : Phosphorous acid, triphenyl esterC18H15O3P; MF: 813; RMF: 836; Prob 94.6%; CAS: 101-02-0; Lib: replib; ID: 25130.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 3200
50
100
39 47
5165
77
8494
115 127 140
153
170 199
217
233 246
310
PO
O
O
Page 123 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1073 (8.173 min): J8678_Jordi_UDB_Clear_B_py1.D\data.ms (-1069)Compound in Library Factor = -610
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 2500
50
100
4157
6571
77
83
94
112
141
152 167217
235
Hit 1 : Phosphite, (-)-menthyldiphenyl-C22H29O3P; MF: 634; RMF: 638; Prob 67.7%; CAS: 138374-09-1; Lib: mainlib; ID: 57815.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 2500
50
100
30
41
51
5569 77
83
94
109123
138
153 170 183 199217
235
247
OOP
O
Hit 2 : 4-[Acetyloxy-(2-pyridyl)methyl]-1,2-dihydro-2-oxoquinolineC17H14N2O3; MF: 566; RMF: 639; Prob 10.3%; CAS: 93323-89-8; Lib: mainlib; ID: 160464.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 2500
50
100
43 51 63 78 89 95 103 117 128 144 178 193 205 217
235
250
O
ON
NH O
Page 124 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1169 (8.896 min): J8678_Jordi_UDB_Clear_B_py1.D\data.ms (-1165)Compound in Library Factor = -2143
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 3800
50
100 43
61
7383
97112
129
136
149
170183
239
257 366
Hit 1 : 1,1,1-Trifluoroheptadecen-2-oneC17H31F3O; MF: 582; RMF: 722; Prob 7.31%; CAS: 141022-99-3; Lib: mainlib; ID: 5688.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 3800
50
100 43
57
69
83 97111 125 139 153 177 196209 223
239
280 308
F
F
FO
Hit 2 : Hexadecanoic acid, 2,3-dihydroxypropyl esterC19H38O4; MF: 576; RMF: 614; Prob 5.74%; CAS: 542-44-9; Lib: mainlib; ID: 7174.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 3800
50
100
31
43
57
7484
98
112134
143 171 185 199 213
239
256270 299
312
O
O
OH
OH
Page 125 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1184 (9.009 min): J8678_Jordi_UDB_Clear_B_py1.D\data.ms (-1180)Compound in Library Factor = -1647
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 3800
50
100 43 61
73
8397
110135
149
170
183
227
239
269 295323
366
Hit 1 : Palmitic acid vinyl esterC18H34O2; MF: 530; RMF: 624; Prob 12.5%; CAS: 693-38-9; Lib: mainlib; ID: 22159.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 3800
50
100
30
43
57
71
85
95109
123 137 151 165 183 197 211 225
239
264
O
O
Hit 2 : Hexadecanoic acid, 1-(1-methylethyl)-1,2-ethanediyl esterC37H72O4; MF: 525; RMF: 537; Prob 10.0%; CAS: 56599-93-0; Lib: mainlib; ID: 30423.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 3800
50
100
4357
69
85 98
112
128141
154 168 183 207 221
239
257 281294
325
343 366
OO O
O
Page 126 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1211 (9.213 min): J8678_Jordi_UDB_Clear_B_py1.D\data.msCompound in Library Factor = -104
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
32 43
57
71
7683 93113
132
149
167
279
Hit 1 : 1,2-Benzenedicarboxylic acid, diisooctyl esterC24H38O4; MF: 904; RMF: 928; Prob 38.0%; CAS: 27554-26-3; Lib: replib; ID: 20061.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
41
5770
768393
104121 132
149
167
279
O
O
O
O
Hit 2 : 1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) esterC16H22O4; MF: 888; RMF: 907; Prob 21.9%; CAS: 4376-20-9; Lib: mainlib; ID: 110647.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
30
43
57
71
7683 93113
132
149
167
180 261279
O
OOHO
Page 127 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1282 (9.748 min): J8678_Jordi_UDB_Clear_B_py1.D\data.ms (-1285)Compound in Library Factor = -897
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
41 55
70
7793
112
121 132
149167
261
279
Hit 1 : Terephthalic acid, 4-octyl octyl esterC24H38O4; MF: 709; RMF: 773; Prob 31.8%; Lib: mainlib; ID: 168728.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
41 5570 83 104
112
121132
149 167
176
261
279
O
O
O
O
Hit 2 : Terephthalic acid, di(4-octyl) esterC24H38O4; MF: 707; RMF: 792; Prob 29.3%; Lib: mainlib; ID: 168729.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
41 56 70 83 104
112
121 132
149167
261
279
O
O
O
O
Page 128 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1290 (9.808 min): J8678_Jordi_UDB_Clear_B_py1.D\data.ms (-1286)Compound in Library Factor = -143
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
32
41
57
65
70
76
83
97
104
112
121
132
149
167
179189
261
279
Hit 1 : Terephthalic acid, di(2-ethylhexyl) esterC24H38O4; MF: 886; RMF: 914; Prob 55.1%; Lib: mainlib; ID: 168640.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
41
57
70
83
93104
112
121132
149
167
180
261
279
O
O
O
O
Hit 2 : Terephthalic acid, 2-ethylhexyl octyl esterC24H38O4; MF: 849; RMF: 876; Prob 13.4%; Lib: mainlib; ID: 168639.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
4157
70
83
93 104
112
121132
149 167
180
261
279O
O
O
O
Page 129 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1297 (9.861 min): J8678_Jordi_UDB_Clear_B_py1.D\data.ms (-1294)Compound in Library Factor = -1296
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
41 50
5568
76
8195
110
132
149
207
261277
Hit 1 : Terephthalic acid, di(2-ethylcyclohexyl) esterC24H34O4; MF: 597; RMF: 616; Prob 25.6%; Lib: mainlib; ID: 74137.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
41 55 6976
81
95 104
110
121
132
149
167
208
259
277
O
O
O
O
Hit 2 : Terephthalic acid, 2-cyclohexylethyl octyl esterC24H36O4; MF: 591; RMF: 600; Prob 20.1%; Lib: mainlib; ID: 74188.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
4155
67
81
95 104
110
121
132
149167
193
261279
O
O
O
O
Page 130 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1317 (10.011 min): J8678_Jordi_UDB_Clear_B_py1.D\data.msCompound in Library Factor = 116
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
30
41
57
70
76
83104
112
121132
149
167
179 204217
261
279
291304 318 333 361
Hit 1 : Terephthalic acid, di(2-ethylhexyl) esterC24H38O4; MF: 905; RMF: 921; Prob 54.6%; Lib: mainlib; ID: 168640.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
41
57
70
83
93104
112
121
149
167
180
261
279
291304 361
OO
OO
Hit 2 : Terephthalic acid, 2-ethylhexyl octyl esterC24H38O4; MF: 862; RMF: 878; Prob 12.0%; Lib: mainlib; ID: 168639.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
4157
70
83
93104
112
121
149 167
180
261
279
291
O
O
O
O
Page 131 of 214
File :C:\msdchem\1\DATA\2014\Temp\052814\Corrected Names\J8678_Jor... di_UDB_Clear_B_py2.DOperator : Courtney McGowanInstrument : Instrument #1Acquired : 21 May 2014 11:13 using AcqMethod PYMS.MSample Name: Blank Misc Info : Blank
2.00 4.00 6.00 8.00 10.00 12.00 14.00 16.00 18.00 20.00 22.00 24.00 26.00 28.00
50000
100000
150000
200000
250000
300000
350000
400000
450000
500000
550000
600000
650000
Time-->
Abundance TIC: J8678_Jordi_UDB_Clear_B_py2.D\data.ms
Page 132 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 93 (0.788 min): J8678_Jordi_UDB_Clear_B_py2.D\data.msCompound in Library Factor = -101
30 35 40 45 50 55 600
50
100
30
31 32 36
3738
39
40
41
42
43
44
45 46
Hit 1 : PropaneC3H8; MF: 832; RMF: 834; Prob 72.2%; CAS: 74-98-6; Lib: replib; ID: 139.
30 35 40 45 50 55 600
50
100
30 36 37 38
39
4041
42
4344
45
Hit 2 : PropaneC3H8; MF: 830; RMF: 833; Prob 72.2%; CAS: 74-98-6; Lib: mainlib; ID: 399.
30 35 40 45 50 55 600
50
100
30 36 37 38
39
4041
42
43 44
45
Page 133 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 96 (0.811 min): J8678_Jordi_UDB_Clear_B_py2.D\data.msCompound in Library Factor = -509
30 40 50 60 70 80 900
50
100
30 3238
39
40
41
42
43
4450
5253
55
56
5859 77
Hit 1 : Butane, 1-isocyano-C5H9N; MF: 800; RMF: 830; Prob 18.9%; CAS: 2769-64-4; Lib: replib; ID: 1637.
30 40 50 60 70 80 900
50
100
38
39
40
41
42
43
51 5355
56
57 64 66 68 82
NC
Hit 2 : Butane, 1-isocyano-C5H9N; MF: 791; RMF: 812; Prob 18.9%; CAS: 2769-64-4; Lib: replib; ID: 802.
30 40 50 60 70 80 900
50
100
30 38
39
40
41
42
43
44 5254
55
56
57 64 66 68 75 80 82
NC
Page 134 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 98 (0.826 min): J8678_Jordi_UDB_Clear_B_py2.D\data.msCompound in Library Factor = -558
30 35 40 45 50 55 60 65 70 75 800
50
100
30 32 38
39
40
41
42
43
44 5153
55
57
58 61 63 65 67 69
70
72
Hit 1 : Cyclopropane, ethyl-C5H10; MF: 813; RMF: 814; Prob 10.4%; CAS: 1191-96-4; Lib: replib; ID: 1384.
30 35 40 45 50 55 60 65 70 75 800
50
100
31 3338
39
40
41
42
43 51 53
55
56 63 65 67 69
70
71
Hit 2 : Cyclobutane, methyl-C5H10; MF: 811; RMF: 851; Prob 9.60%; CAS: 598-61-8; Lib: mainlib; ID: 4137.
30 35 40 45 50 55 60 65 70 75 800
50
100
31 38
39
40
41
42
43 51 53
55
56 62 65 67
70
71
Page 135 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 103 (0.863 min): J8678_Jordi_UDB_Clear_B_py2.D\data.msCompound in Library Factor = -501
30 40 50 60 70 80 90 1000
50
100
30 32 38
39
40
41
43
44 47 5153
55
56
57
58 63 6567
69
71 7375
77 79 82
8486
87 93
Hit 1 : Hexane, 2-chloro-C6H13Cl; MF: 808; RMF: 833; Prob 11.6%; CAS: 638-28-8; Lib: replib; ID: 712.
30 40 50 60 70 80 90 1000
50
100
30 36 38
39
40
41
42
44 49 51 53
55
56
57
5863
65 68
69
70 75 77 79 83
84
85
Cl
Hit 2 : 1-HexeneC6H12; MF: 807; RMF: 822; Prob 11.1%; CAS: 592-41-6; Lib: mainlib; ID: 19842.
30 40 50 60 70 80 90 1000
50
100
30 38
39
40
41
42
43
44 51 53
55
56
5763 65 67
69
70 74 77 79 81 83
84
85
Page 136 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 107 (0.894 min): J8678_Jordi_UDB_Clear_B_py2.D\data.msCompound in Library Factor = -1103
30 40 50 60 70 80 90 1000
50
100
32 38
39
40
41
4244 49
5153 55
57 6365
67
6870 74 76
77
78
8082
84 86
Hit 1 : 3-Heptyn-1-olC7H12O; MF: 744; RMF: 761; Prob 8.52%; CAS: 14916-79-1; Lib: replib; ID: 7147.
30 40 50 60 70 80 90 1000
50
100
31
32 38
39
40
41
4351
5354
56 6365
67
6977
78
79
80
8284
91 97
OH
Hit 2 : 2,4-Hexadiene, (E,Z)-C6H10; MF: 739; RMF: 832; Prob 6.87%; CAS: 5194-50-3; Lib: replib; ID: 7227.
30 40 50 60 70 80 90 1000
50
100
38
39
40
41
4251
5355 63
65
67
6874
7779
8081
82
83
Page 137 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 113 (0.939 min): J8678_Jordi_UDB_Clear_B_py2.D\data.msCompound in Library Factor = -402
30 40 50 60 70 80 90 100 1100
50
100
32 37
39
40
41
42
43
444651
53
55
57
58 636567
69
70
71
727479
81
82 85 91939698
100
Hit 1 : Hexane, 3-methyl-C7H16; MF: 785; RMF: 912; Prob 20.8%; CAS: 589-34-4; Lib: replib; ID: 1745.
30 40 50 60 70 80 90 100 1100
50
100
30
39
41
42
43
44 5153
55
5657
58 67
70
72 85 100
Hit 2 : HeptaneC7H16; MF: 772; RMF: 858; Prob 13.4%; CAS: 142-82-5; Lib: mainlib; ID: 5429.
30 40 50 60 70 80 90 100 1100
50
100
30
39
40
41
42
43
44 515355
56
57
58 6365 69
70
71
72 85100
Page 138 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 121 (0.999 min): J8678_Jordi_UDB_Clear_B_py2.D\data.msCompound in Library Factor = -224
30 40 50 60 70 80 90 100 110 1200
50
100
3239
4551 55
6570 74
79 83 86 89
91
96 112
Hit 1 : 1,3,5-CycloheptatrieneC7H8; MF: 861; RMF: 891; Prob 29.7%; CAS: 544-25-2; Lib: mainlib; ID: 51695.
30 40 50 60 70 80 90 100 110 1200
50
100
39
45 51 63
65
74 77 86 89
91
Hit 2 : TolueneC7H8; MF: 860; RMF: 901; Prob 28.6%; CAS: 108-88-3; Lib: replib; ID: 11404.
30 40 50 60 70 80 90 100 110 1200
50
100
3945
5165
74 77 8689
91
Page 139 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 130 (1.067 min): J8678_Jordi_UDB_Clear_B_py2.D\data.msCompound in Library Factor = -591
30 40 50 60 70 80 90 100 110 1200
50
100
3237
39
41
43
53
55
57
67
70
83
85
89
9195 110
112114
Hit 1 : Hexane, 3-ethyl-C8H18; MF: 775; RMF: 901; Prob 7.02%; CAS: 619-99-8; Lib: replib; ID: 2636.
30 40 50 60 70 80 90 100 110 1200
50
100
39
41
43
53
5770
84
114
Hit 2 : 1-OcteneC8H16; MF: 757; RMF: 772; Prob 3.62%; CAS: 111-66-0; Lib: mainlib; ID: 6723.
30 40 50 60 70 80 90 100 110 1200
50
100
30
39
41
43 55
70
77
83
91 97
112
Page 140 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 144 (1.172 min): J8678_Jordi_UDB_Clear_B_py2.D\data.msCompound in Library Factor = -520
30 40 50 60 70 80 90 100 110 1200
50
100
3239
4351 55 65
70 74
7781 89
91
9395
106
108112
Hit 1 : EthylbenzeneC8H10; MF: 781; RMF: 907; Prob 16.6%; CAS: 100-41-4; Lib: mainlib; ID: 52160.
30 40 50 60 70 80 90 100 110 1200
50
100
39 51 6574
7789
91
106
Hit 2 : p-XyleneC8H10; MF: 777; RMF: 894; Prob 14.0%; CAS: 106-42-3; Lib: replib; ID: 11521.
30 40 50 60 70 80 90 100 110 1200
50
100
3941
5165
74
77
86 89
91
103
106
Page 141 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 154 (1.248 min): J8678_Jordi_UDB_Clear_B_py2.D\data.msCompound in Library Factor = -138
30 40 50 60 70 80 90 100 110 120 1300
50
100
3239
4351
5765
69 74
77
81 85 89
91
98103
106
124
Hit 1 : p-XyleneC8H10; MF: 900; RMF: 931; Prob 33.7%; CAS: 106-42-3; Lib: replib; ID: 11521.
30 40 50 60 70 80 90 100 110 120 1300
50
100
3941
5165
74
77
86 89
91
103
106
Hit 2 : o-XyleneC8H10; MF: 887; RMF: 905; Prob 21.8%; CAS: 95-47-6; Lib: mainlib; ID: 52190.
30 40 50 60 70 80 90 100 110 120 1300
50
100
3943
51 6574
77
86 89
91
98103
106
Page 142 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 162 (1.308 min): J8678_Jordi_UDB_Clear_B_py2.D\data.msCompound in Library Factor = -1131
30 40 50 60 70 80 90 100 110 120 130 1400
50
100
32
39
41
43
53
57
6567
70
7785
89
91
93 97 106 126
Hit 1 : 1-NoneneC9H18; MF: 724; RMF: 759; Prob 3.67%; CAS: 124-11-8; Lib: mainlib; ID: 7048.
30 40 50 60 70 80 90 100 110 120 130 1400
50
100
30
39
41
43
56
6567
69
8397
111126
Hit 2 : 1-Heptanol, 2-propyl-C10H22O; MF: 723; RMF: 770; Prob 3.53%; CAS: 10042-59-8; Lib: mainlib; ID: 7345.
30 40 50 60 70 80 90 100 110 120 130 1400
50
100
31 39
41
43
53
55
57
67
71
77
85
91
97
111 126 140
HO
Page 143 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 192 (1.534 min): J8678_Jordi_UDB_Clear_B_py2.D\data.msCompound in Library Factor = -331
30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
32 3943 51 55 65
69 75
77
81 85
91
97
105
120
138
Hit 1 : Benzene, 1-ethyl-3-methyl-C9H12; MF: 842; RMF: 895; Prob 23.9%; CAS: 620-14-4; Lib: mainlib; ID: 68592.
30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
3943 51 59 65
69 7477 91
105
120
Hit 2 : Benzene, 1-ethyl-4-methyl-C9H12; MF: 834; RMF: 904; Prob 17.8%; CAS: 622-96-8; Lib: replib; ID: 14017.
30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
39 5159
6574
77
8689
91
105
115
120
Page 144 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 222 (1.760 min): J8678_Jordi_UDB_Clear_B_py2.D\data.msCompound in Library Factor = -625
30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
32 39 43 5157 63 6770 74
77 81 85 89
91
95
105
117
134 140
Hit 1 : PhenprobamateC10H13NO2; MF: 764; RMF: 777; Prob 16.0%; CAS: 673-31-4; Lib: mainlib; ID: 79741.
30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
3139 43 51
55 6365
6977
89
91
97103
109
118
127136
O
NH2O
Hit 2 : Benzene, 1-propenyl-C9H10; MF: 746; RMF: 802; Prob 8.26%; CAS: 637-50-3; Lib: mainlib; ID: 79093.
30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
31
39
41
51
58 63
69 7477
8389
91
103
117
Page 145 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 300 (2.348 min): J8678_Jordi_UDB_Clear_B_py2.D\data.msCompound in Library Factor = -501
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
3239
4351
5563 67
7781 89
91
95 105
117
132
148
Hit 1 : 2,4-DimethylstyreneC10H12; MF: 802; RMF: 838; Prob 11.6%; CAS: 2234-20-0; Lib: mainlib; ID: 79184.
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
39
4151
58
63
74
7789
91
105
117
132
Hit 2 : Benzene, 1-methyl-4-(2-propenyl)-C10H12; MF: 795; RMF: 843; Prob 8.85%; CAS: 3333-13-9; Lib: mainlib; ID: 79179.
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
32
39
41
5153 58
6574
7779 89
91
105
117
132
Page 146 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 321 (2.506 min): J8678_Jordi_UDB_Clear_B_py2.D\data.msCompound in Library Factor = -591
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
32
3943 51 55 65 69
7781 89
91
105
119129
148
Hit 1 : 7-Methyl-1,2,3,5,8,8a-hexahydronaphthaleneC11H16; MF: 777; RMF: 788; Prob 12.7%; CAS: 107914-88-5; Lib: replib; ID: 11497.
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
41
5358 63
65
69
79
89
91 105
115
119133
148
Hit 2 : Tricyclo[4.2.1.1(2,5)]deca-3,7-dien-9-one, 10-hydroxy-10-methyl-, stereoisomerC11H12O2; MF: 772; RMF: 781; Prob 10.2%; CAS: 70220-88-1; Lib: mainlib; ID: 66157.
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
31
39
43
45
51 55
5765
69
77
81
91 95
105
115
119129
133148
158
O
OH
Page 147 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 419 (3.245 min): J8678_Jordi_UDB_Clear_B_py2.D\data.msCompound in Library Factor = -484
30 40 50 60 70 80 90 100 110 120 130 140 150 160 1700
50
100
3239 43 51 57 63 71 77 81
9197 105
115
129
142
160
Hit 1 : BenzocycloheptatrieneC11H10; MF: 769; RMF: 845; Prob 29.9%; CAS: 264-09-5; Lib: mainlib; ID: 103781.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 1700
50
100
3943
5158
6371 75 89
94 102
115
129
141
Hit 2 : 1H-Indene, 1-ethylidene-C11H10; MF: 749; RMF: 939; Prob 13.6%; CAS: 2471-83-2; Lib: replib; ID: 19186.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 1700
50
100
39 50 5763 71
7589
115
141
Page 148 of 214
File :C:\msdchem\1\DATA\2014\Temp\052814\Corrected Names\J8678_Jor... di_UDB_White_B_py1.DOperator : Courtney McGowanInstrument : Instrument #1Acquired : 21 May 2014 11:01 using AcqMethod PYMS.MSample Name: J8678 Jordi in House UDB White Misc Info : J8678 Jordi in House UDB White
2.00 4.00 6.00 8.00 10.00 12.00 14.00 16.00 18.00 20.00 22.00 24.00 26.00 28.00
500000
1000000
1500000
2000000
2500000
3000000
3500000
4000000
4500000
5000000
5500000
6000000
6500000
7000000
7500000
8000000
8500000
9000000
9500000
1e+07
1.05e+07
1.1e+07
1.15e+07
1.2e+07
1.25e+07
Time-->
Abundance TIC: J8678_Jordi_UDB_White_B_py1.D\data.ms
Page 149 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 95 (0.803 min): J8678_Jordi_UDB_White_B_py1.D\data.msCompound in Library Factor = 676
30 32 34 36 38 40 42 44 46 48 500
50
100
35
36
37
38
39 41 42 44
Hit 1 : Hydrogen chlorideClH; MF: 914; RMF: 917; Prob 99.0%; CAS: 7647-01-0; Lib: mainlib; ID: 1496.
30 32 34 36 38 40 42 44 46 48 500
50
100
35
36
37
38
ClH
Hit 2 : Hydrogen chlorideClH; MF: 861; RMF: 864; Prob 99.0%; CAS: 7647-01-0; Lib: replib; ID: 634.
30 32 34 36 38 40 42 44 46 48 500
50
100
35
36
37
38
ClH
Page 150 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 109 (0.909 min): J8678_Jordi_UDB_White_B_py1.D\data.msCompound in Library Factor = 207
30 40 50 60 70 80 900
50
100
32 36 3941 49
52
53 63 6774 76
77
78
79
Hit 1 : BenzeneC6H6; MF: 964; RMF: 965; Prob 74.3%; CAS: 71-43-2; Lib: replib; ID: 9593.
30 40 50 60 70 80 900
50
100
3940 43 49
52
53 63 74 76
77
78
79
Hit 2 : BenzeneC6H6; MF: 954; RMF: 956; Prob 74.3%; CAS: 71-43-2; Lib: mainlib; ID: 41198.
30 40 50 60 70 80 900
50
100
3940 49
51
53 63 74 76
77
78
79
Page 151 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 123 (1.014 min): J8678_Jordi_UDB_White_B_py1.D\data.msCompound in Library Factor = -804
30 40 50 60 70 80 90 100 110 1200
50
100
32
3639
4351
55
65 6974
78 8386 89
91
96 112
Hit 1 : 1,3,5-CycloheptatrieneC7H8; MF: 745; RMF: 832; Prob 12.3%; CAS: 544-25-2; Lib: mainlib; ID: 51695.
30 40 50 60 70 80 90 100 110 1200
50
100
39
45 51 63
65
74 77 86 89
91
Hit 2 : TolueneC7H8; MF: 744; RMF: 863; Prob 11.9%; CAS: 108-88-3; Lib: replib; ID: 11393.
30 40 50 60 70 80 90 100 110 1200
50
100
39
41 45 51 6574 77 86
91
Page 152 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 129 (1.059 min): J8678_Jordi_UDB_White_B_py1.D\data.msCompound in Library Factor = -138
30 40 50 60 70 80 90 100 110 1200
50
100
3236
39
41
53
55
70
78 81
83
8991
95
112
Hit 1 : Hexane, 2-methyl-4-methylene-C8H16; MF: 872; RMF: 950; Prob 28.6%; CAS: 3404-80-6; Lib: mainlib; ID: 32236.
30 40 50 60 70 80 90 100 110 1200
50
100
39
41
43
53
55
70
79
83
97
112
Hit 2 : Heptane, 3-methylene-C8H16; MF: 869; RMF: 956; Prob 25.2%; CAS: 1632-16-2; Lib: replib; ID: 7909.
30 40 50 60 70 80 90 100 110 1200
50
100
39
41
53
55
70
7983
112
Page 153 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 131 (1.074 min): J8678_Jordi_UDB_White_B_py1.D\data.msCompound in Library Factor = -197
30 40 50 60 70 80 90 100 110 1200
50
100
32 36
39
41
53
55
70
74 79
83
91 95
112
Hit 1 : 5-Methyl-3-hepteneC8H16; MF: 879; RMF: 915; Prob 16.7%; CAS: 50422-80-5; Lib: mainlib; ID: 18724.
30 40 50 60 70 80 90 100 110 1200
50
100
39
41
53
55
67 7079
83
97
112
Hit 2 : 3-Heptene, 3-methyl-C8H16; MF: 876; RMF: 908; Prob 14.7%; CAS: 7300-03-0; Lib: mainlib; ID: 18788.
30 40 50 60 70 80 90 100 110 1200
50
100
39
41
4353
55
6770
79
83
97
112
Page 154 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 134 (1.097 min): J8678_Jordi_UDB_White_B_py1.D\data.msCompound in Library Factor = -168
30 40 50 60 70 80 90 100 110 1200
50
100
3236
39
41
53
55
6567
70
77 81
83
91 95
112
Hit 1 : Hexane, 2-methyl-4-methylene-C8H16; MF: 884; RMF: 913; Prob 15.5%; CAS: 3404-80-6; Lib: mainlib; ID: 32236.
30 40 50 60 70 80 90 100 110 1200
50
100
39
41
43
53
55
70
79
83
97
112
Hit 2 : 3-Octene, (Z)-C8H16; MF: 877; RMF: 882; Prob 11.9%; CAS: 14850-22-7; Lib: mainlib; ID: 2520.
30 40 50 60 70 80 90 100 110 1200
50
100
30
39
41
53
55
6567
70
81
83
91 97
112
Page 155 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 216 (1.715 min): J8678_Jordi_UDB_White_B_py1.D\data.msCompound in Library Factor = -496
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
3641
57
70 79 9199
105 119 207
Hit 1 : Heptane, 3-(chloromethyl)-C8H17Cl; MF: 752; RMF: 789; Prob 35.5%; CAS: 123-04-6; Lib: mainlib; ID: 21205.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
30
41
57
63 70 77 83 91
99
119
Cl
Hit 2 : Heptane, 3-(chloromethyl)-C8H17Cl; MF: 719; RMF: 745; Prob 35.5%; CAS: 123-04-6; Lib: replib; ID: 5898.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
30
43
57
63 70 77 83 91
99
105119
148
Cl
Page 156 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 230 (1.820 min): J8678_Jordi_UDB_White_B_py1.D\data.ms (-223)Compound in Library Factor = -1006
30 40 50 60 70 80 90 100 110 120 1300
50
100
32 3639
41
43
51
55
57
6769
77 84 8991
95 98 103
115
117
Hit 1 : Benzene, 1-ethenyl-4-methyl-C9H10; MF: 699; RMF: 817; Prob 8.04%; CAS: 622-97-9; Lib: mainlib; ID: 79097.
30 40 50 60 70 80 90 100 110 120 1300
50
100
39
41
5157
63
7477 89
91
103
113
115
117
Hit 2 : Benzene, 1-propenyl-C9H10; MF: 699; RMF: 748; Prob 8.04%; CAS: 637-50-3; Lib: mainlib; ID: 79093.
30 40 50 60 70 80 90 100 110 120 1300
50
100
31
39
41
51
58 63
69 7477
8389
91
103105 109
115
117
Page 157 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 325 (2.536 min): J8678_Jordi_UDB_White_B_py1.D\data.ms (-321)Compound in Library Factor = -135
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
32 41 51 5664 75 92 102
116
128
148
Hit 1 : 1H-Indene, 1-methylene-C10H8; MF: 855; RMF: 928; Prob 38.6%; CAS: 2471-84-3; Lib: mainlib; ID: 90673.
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
39
5163
7587
102
128
Hit 2 : NaphthaleneC10H8; MF: 853; RMF: 914; Prob 35.6%; CAS: 91-20-3; Lib: replib; ID: 17556.
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
3951 63 75 87
102113
128
Page 158 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1026 (7.819 min): J8678_Jordi_UDB_White_B_py1.D\data.ms (-1022)Compound in Library Factor = -471
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 1800
50
100
3239
41
51
55
60 65
67
70
73
76
83
9397 105
112
115121 129
149
167
Hit 1 : 1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) esterC16H22O4; MF: 707; RMF: 860; Prob 43.2%; CAS: 4376-20-9; Lib: replib; ID: 19983.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 1800
50
100
41 5557
70
8393 104
112122
149
167
O
OOHO
Hit 2 : 1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) esterC16H22O4; MF: 707; RMF: 710; Prob 43.2%; CAS: 4376-20-9; Lib: replib; ID: 20062.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 1800
50
100
3139
41
45 5055
60
65
70
76 83 9397
105 112 121129
149
162
167
179
O
OOHO
Page 159 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1049 (7.992 min): J8678_Jordi_UDB_White_B_py1.D\data.msCompound in Library Factor = -159
40 60 80 100 120 140 160 180 200 220 240 260 280 300 3200
50
100
32
4151
5570
77
83 93 112 140
153
170 199
217
310
Hit 1 : Phosphorous acid, triphenyl esterC18H15O3P; MF: 748; RMF: 821; Prob 86.0%; CAS: 101-02-0; Lib: mainlib; ID: 153159.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 3200
50
100
39 47
5165
77
84 93 115 127 140
153
170189
199
217
233 246
310
PO
O
O
Hit 2 : Phosphorous acid, triphenyl esterC18H15O3P; MF: 731; RMF: 793; Prob 86.0%; CAS: 101-02-0; Lib: replib; ID: 25129.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 3200
50
100
3947
51
65
77
8394
115 127 140
153
170183
199
217
233
310
PO
O
O
Page 160 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1072 (8.165 min): J8678_Jordi_UDB_White_B_py1.D\data.msCompound in Library Factor = -271
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 2500
50
100
3243
5771 77
83
94
112 121
141
149 161 170 199217
235
Hit 1 : Phosphite, (-)-menthyldiphenyl-C22H29O3P; MF: 692; RMF: 704; Prob 73.9%; CAS: 138374-09-1; Lib: mainlib; ID: 57815.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 2500
50
100
30
41
51
5569 77
83
94
109123
138
153 170 183 199217
235
247
OOP
O
Hit 2 : Pyrazolo[1,5-a]pyrimidine-6-carbonitrile, 7-amino-2-phenyl-C13H9N5; MF: 577; RMF: 598; Prob 4.43%; Lib: mainlib; ID: 160290.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 2500
50
100
3951
59 66
77
92 104
121142
164 179 196 209 219
235
N
N
NH2
N
N
Page 161 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1116 (8.497 min): J8678_Jordi_UDB_White_B_py1.D\data.ms (-1111)Compound in Library Factor = 294
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
39
44
51
56
65
73
77
94
115 141
170215
233
326
Hit 1 : Triphenyl phosphateC18H15O4P; MF: 838; RMF: 844; Prob 95.5%; CAS: 115-86-6; Lib: replib; ID: 27712.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
39 5165
77
94
100 115 141170
187 202
215 233
249 289 307
326
O O
O
P
O
Hit 2 : Triphenyl phosphateC18H15O4P; MF: 834; RMF: 839; Prob 95.5%; CAS: 115-86-6; Lib: replib; ID: 27713.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
3951
65
77
94
115141
170
187 202
215233
249261 289 307
326
O O
O
P
O
Page 162 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1170 (8.904 min): J8678_Jordi_UDB_White_B_py1.D\data.msCompound in Library Factor = -1449
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 3800
50
100
32
43
55
73 8397
112136149
170183
239
257 323
366
Hit 1 : 1,1,1-Trifluoroheptadecen-2-oneC17H31F3O; MF: 571; RMF: 720; Prob 9.48%; CAS: 141022-99-3; Lib: mainlib; ID: 5688.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 3800
50
100 43
57
69
83 97111 125 139 153 177 196209 223
239
280 308
F
F
FO
Hit 2 : 9,9-Dimethoxybicyclo[3.3.1]nona-2,4-dioneC11H16O4; MF: 551; RMF: 805; Prob 4.32%; CAS: 117132-08-8; Lib: mainlib; ID: 7209.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 3800
50
100 43 5769
83
97
111
129149
212
O O
O
O
Page 163 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1184 (9.009 min): J8678_Jordi_UDB_White_B_py1.D\data.ms (-1181)Compound in Library Factor = -1502
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 3800
50
100 43
55
61
73
8397
110135
149
171
183
215
239
366
Hit 1 : Palmitic acid vinyl esterC18H34O2; MF: 544; RMF: 614; Prob 15.1%; CAS: 693-38-9; Lib: mainlib; ID: 22159.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 3800
50
100
30
43
57
71
85
95109
123 137 151 165 183 197 211 225
239
264
O
O
Hit 2 : Hexadecanoic acid, 4-nitrophenyl esterC22H35NO4; MF: 517; RMF: 698; Prob 4.45%; CAS: 1492-30-4; Lib: mainlib; ID: 7134.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 3800
50
100
30
43
57
71
8595
109
123140 181
239
ON
OO
O
Page 164 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1291 (9.815 min): J8678_Jordi_UDB_White_B_py1.D\data.msCompound in Library Factor = -219
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
32
41
57
65
70
76
83
97
104
112
121
132
149
167
189
261
279
Hit 1 : Terephthalic acid, di(2-ethylhexyl) esterC24H38O4; MF: 852; RMF: 880; Prob 28.9%; Lib: mainlib; ID: 168640.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
41
57
70
83
93104
112
121132
149
167
180
261
279
O
O
O
O
Hit 2 : Terephthalic acid, 4-octyl octyl esterC24H38O4; MF: 847; RMF: 861; Prob 23.3%; Lib: mainlib; ID: 168728.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
41 5570 83 104
112
121132
149 167
176
261
279
O
O
O
O
Page 165 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1297 (9.861 min): J8678_Jordi_UDB_White_B_py1.D\data.ms (-1294)Compound in Library Factor = -1101
40 60 80 100 120 140 160 180 200 220 240 2600
50
100
4155
58
68
76
8195
110
121 132
149
165 176
261
Hit 1 : Ethanone, 2-cyclohexyl-1-(1H-imidazol-4-yl)-C11H16N2O; MF: 596; RMF: 720; Prob 42.1%; CAS: 69393-23-3; Lib: mainlib; ID: 73973.
40 60 80 100 120 140 160 180 200 220 240 2600
50
100
3141 55 69 81
95
110
123 135149
164 192
O
N
NH
Hit 2 : Ethanone, 2-cyclopentyl-1-(1H-imidazol-4-yl)-C10H14N2O; MF: 557; RMF: 669; Prob 9.93%; CAS: 69393-25-5; Lib: mainlib; ID: 73962.
40 60 80 100 120 140 160 180 200 220 240 2600
50
100
4155 68
82
95
110
123 135 149 161 178
O
HN
N
Page 166 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1319 (10.026 min): J8678_Jordi_UDB_White_B_py1.D\data.msCompound in Library Factor = 155
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
30
41
57
70
76
83104
112
121
132
149
167
179 204217
261
279
291304 318 333 361
Hit 1 : Terephthalic acid, di(2-ethylhexyl) esterC24H38O4; MF: 922; RMF: 938; Prob 59.3%; Lib: mainlib; ID: 168640.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
41
57
70
83
93104
112
121
149
167
180
261
279
291304 361
OO
OO
Hit 2 : Terephthalic acid, 2-ethylhexyl octyl esterC24H38O4; MF: 868; RMF: 883; Prob 11.6%; Lib: mainlib; ID: 168639.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
4157
70
83
93104
112
121
149 167
180
261
279
291
O
O
O
O
Page 167 of 214
File :C:\msdchem\1\DATA\2014\Temp\052814\Corrected Names\J8678_Jor... di_UDB_White_B_py2.DOperator : Courtney McGowanInstrument : Instrument #1Acquired : 21 May 2014 10:42 using AcqMethod PYMS.MSample Name: Blank Misc Info : Blank
2.00 4.00 6.00 8.00 10.00 12.00 14.00 16.00 18.00 20.00 22.00 24.00 26.00 28.00
20000
40000
60000
80000
100000
120000
140000
160000
180000
200000
220000
240000
260000
280000
300000
320000
340000
360000
380000
400000
420000
440000
460000
480000
500000
520000
540000
Time-->
Abundance TIC: J8678_Jordi_UDB_White_B_py2.D\data.ms
Page 168 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 93 (0.788 min): J8678_Jordi_UDB_White_B_py2.D\data.msCompound in Library Factor = -133
30 35 40 45 50 55 600
50
100
30
31 32 3637
38
39
40
41
42
43
44
45 46
Hit 1 : PropaneC3H8; MF: 832; RMF: 834; Prob 77.0%; CAS: 74-98-6; Lib: replib; ID: 139.
30 35 40 45 50 55 600
50
100
30 36 37 38
39
4041
42
4344
45
Hit 2 : PropaneC3H8; MF: 829; RMF: 832; Prob 77.0%; CAS: 74-98-6; Lib: mainlib; ID: 399.
30 35 40 45 50 55 600
50
100
30 36 37 38
39
4041
42
43 44
45
Page 169 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 95 (0.803 min): J8678_Jordi_UDB_White_B_py2.D\data.msCompound in Library Factor = -371
30 35 40 45 50 55 60 65 700
50
100
30 32 363738
39
40
41
42
43
44 484950 5354
55
56
5758
Hit 1 : 2-ButeneC4H8; MF: 820; RMF: 925; Prob 21.0%; CAS: 107-01-7; Lib: mainlib; ID: 1863.
30 35 40 45 50 55 60 65 700
50
100
323738
39
40
41
42 4950
5253
54
55
56
57
Hit 2 : Butane, 1-isocyano-C5H9N; MF: 806; RMF: 829; Prob 13.1%; CAS: 2769-64-4; Lib: replib; ID: 1637.
30 35 40 45 50 55 60 65 700
50
100
3738
39
40
41
42
43
51 535455
56
57 64 66 68
NC
Page 170 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 98 (0.826 min): J8678_Jordi_UDB_White_B_py2.D\data.msCompound in Library Factor = -367
30 35 40 45 50 55 60 65 70 75 800
50
100
30 32 38
39
40
41
42
43
44 5153
55
5758 61 63 65 67 69
70
72
Hit 1 : Cyclobutane, methyl-C5H10; MF: 821; RMF: 856; Prob 13.0%; CAS: 598-61-8; Lib: mainlib; ID: 4137.
30 35 40 45 50 55 60 65 70 75 800
50
100
31 38
39
40
41
42
43 51 53
55
56 62 65 67
70
71
Hit 2 : 1-PenteneC5H10; MF: 813; RMF: 840; Prob 9.68%; CAS: 109-67-1; Lib: mainlib; ID: 4375.
30 35 40 45 50 55 60 65 70 75 800
50
100
31 38
39
40
41
42
43 51 53
55
56 62 65 67 69
70
71
Page 171 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 104 (0.871 min): J8678_Jordi_UDB_White_B_py2.D\data.msCompound in Library Factor = -625
30 40 50 60 70 80 90 1000
50
100
30 32 38
39
40
41
42
43
44 4751
53
55
56
57
58 63 65
67
68
69
71 75 77 79 8284
85
86
87
Hit 1 : HexaneC6H14; MF: 768; RMF: 810; Prob 9.58%; CAS: 110-54-3; Lib: replib; ID: 5275.
30 40 50 60 70 80 90 1000
50
100
30 38
39
40
41
42
43
44 51 5355
56
57
5863 65 67
7174 77 85
86
87
Hit 2 : 1-Hexene, 3,4-dimethyl-C8H16; MF: 755; RMF: 804; Prob 6.18%; CAS: 16745-94-1; Lib: mainlib; ID: 19899.
30 40 50 60 70 80 90 1000
50
100
30
39
41
42 5153
55
56
57
58 63 6567 69
71 77 79 81
83
84
85 97
Page 172 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 108 (0.901 min): J8678_Jordi_UDB_White_B_py2.D\data.msCompound in Library Factor = -1416
30 40 50 60 70 80 900
50
100
32 38
39
40
41
4244 49
51
53 5663 65
67
68 7074 76
77
78
79
81
82
84
Hit 1 : BenzeneC6H6; MF: 684; RMF: 896; Prob 8.57%; CAS: 71-43-2; Lib: mainlib; ID: 41198.
30 40 50 60 70 80 900
50
100
3940 49
51
53 63 74 76
77
78
79
Hit 2 : 3-Heptyn-1-olC7H12O; MF: 680; RMF: 700; Prob 7.24%; CAS: 14916-79-1; Lib: replib; ID: 7147.
30 40 50 60 70 80 900
50
100
31
32 38
39
40
41
4351
5354
56 6365
67
6977
78
79
80
8284
OH
Page 173 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 114 (0.946 min): J8678_Jordi_UDB_White_B_py2.D\data.msCompound in Library Factor = -778
30 40 50 60 70 80 90 100 1100
50
100
3032
37
39
40
41
42
43
44 5153
55
56
58 636567
68
69
70
71
7274
79
81
82 85 919396
97
100
Hit 1 : Hexane, 3-methyl-C7H16; MF: 751; RMF: 896; Prob 9.49%; CAS: 589-34-4; Lib: replib; ID: 1745.
30 40 50 60 70 80 90 100 1100
50
100
30
39
41
42
43
44 5153
55
5657
58 67
70
72 85 100
Hit 2 : Pentane, 2,3-dimethyl-C7H16; MF: 747; RMF: 822; Prob 8.02%; CAS: 565-59-3; Lib: replib; ID: 4916.
30 40 50 60 70 80 90 100 1100
50
100
30 38
39
40
41
42
43
44 515355
56
57
58 6365 69
70
71
72 7785 100
Page 174 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 122 (1.007 min): J8678_Jordi_UDB_White_B_py2.D\data.msCompound in Library Factor = -407
30 40 50 60 70 80 90 100 110 1200
50
100
32
3941 45
51 5565
7479
83 86 89
91
96 100 112
Hit 1 : 1,3,5-CycloheptatrieneC7H8; MF: 819; RMF: 858; Prob 22.7%; CAS: 544-25-2; Lib: mainlib; ID: 51695.
30 40 50 60 70 80 90 100 110 1200
50
100
39
45 51 63
65
74 77 86 89
91
Hit 2 : TolueneC7H8; MF: 814; RMF: 871; Prob 18.3%; CAS: 108-88-3; Lib: replib; ID: 11404.
30 40 50 60 70 80 90 100 110 1200
50
100
3945
5165
74 77 8689
91
Page 175 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 129 (1.059 min): J8678_Jordi_UDB_White_B_py2.D\data.ms (-128)Compound in Library Factor = -331
30 40 50 60 70 80 90 100 110 1200
50
100
32
39
41
4653
55
67
70
77
83
91 95 108
112
Hit 1 : Hexane, 2-methyl-4-methylene-C8H16; MF: 846; RMF: 894; Prob 11.2%; CAS: 3404-80-6; Lib: replib; ID: 7912.
30 40 50 60 70 80 90 100 110 1200
50
100
39
4143
53
55
70
79
8397
112
Hit 2 : Heptane, 3-methylene-C8H16; MF: 844; RMF: 901; Prob 10.3%; CAS: 1632-16-2; Lib: replib; ID: 7909.
30 40 50 60 70 80 90 100 110 1200
50
100
39
41
53
55
70
7983
112
Page 176 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 131 (1.075 min): J8678_Jordi_UDB_White_B_py2.D\data.msCompound in Library Factor = -688
30 40 50 60 70 80 90 100 110 1200
50
100
32
39
41
43
53
55
65
67
70
81
83
8589
9195
110
112
Hit 1 : 4-Octene, (Z)-C8H16; MF: 809; RMF: 835; Prob 9.68%; CAS: 7642-15-1; Lib: mainlib; ID: 17325.
30 40 50 60 70 80 90 100 110 1200
50
100
30
39
4155
67
70
81
83
91 97
112
Hit 2 : 3-Octene, (Z)-C8H16; MF: 803; RMF: 825; Prob 7.61%; CAS: 14850-22-7; Lib: mainlib; ID: 2520.
30 40 50 60 70 80 90 100 110 1200
50
100
30
39
41
53
55
6567
70
81
83
91 97
112
Page 177 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 155 (1.255 min): J8678_Jordi_UDB_White_B_py2.D\data.msCompound in Library Factor = -104
30 40 50 60 70 80 90 100 110 120 1300
50
100
3239
4351 65
74
77
81 86 89
91
98103
106
124
Hit 1 : p-XyleneC8H10; MF: 907; RMF: 940; Prob 51.1%; CAS: 106-42-3; Lib: replib; ID: 11521.
30 40 50 60 70 80 90 100 110 120 1300
50
100
3941
5165
74
77
86 89
91
103
106
Hit 2 : o-XyleneC8H10; MF: 883; RMF: 900; Prob 17.1%; CAS: 95-47-6; Lib: mainlib; ID: 52190.
30 40 50 60 70 80 90 100 110 120 1300
50
100
3943
51 6574
77
86 89
91
98103
106
Page 178 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 193 (1.542 min): J8678_Jordi_UDB_White_B_py2.D\data.msCompound in Library Factor = -331
30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
32 3943
51 55 5965
69 74
79
81
91
93 97
105
115
120
138
Hit 1 : Benzene, 1-ethyl-3-methyl-C9H12; MF: 842; RMF: 895; Prob 23.2%; CAS: 620-14-4; Lib: mainlib; ID: 68592.
30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
3943 51 59 65
69 7477 91
105
120
Hit 2 : Benzene, 1-ethyl-4-methyl-C9H12; MF: 835; RMF: 906; Prob 17.8%; CAS: 622-96-8; Lib: replib; ID: 14017.
30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
39 5159
6574
77
8689
91
105
115
120
Page 179 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 299 (2.340 min): J8678_Jordi_UDB_White_B_py2.D\data.msCompound in Library Factor = -713
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
3239
4351
5565
69 7477
81 89
91
93 97105
117
132
146
Hit 1 : 2,4-DimethylstyreneC10H12; MF: 790; RMF: 827; Prob 13.7%; CAS: 2234-20-0; Lib: mainlib; ID: 79184.
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
39
4151
58
63
74
7789
91
105
117
132
Hit 2 : Benzene, 1-methyl-4-(2-propenyl)-C10H12; MF: 787; RMF: 840; Prob 12.1%; CAS: 3333-13-9; Lib: mainlib; ID: 79179.
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
32
39
41
5153 58
6574
7779 89
91
105
117
132
Page 180 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 419 (3.245 min): J8678_Jordi_UDB_White_B_py2.D\data.msCompound in Library Factor = -709
30 40 50 60 70 80 90 100 110 120 130 140 150 160 1700
50
100
3239 43 51 57 63 71 77 81
9197 105
115
129
142
160
Hit 1 : BenzocycloheptatrieneC11H10; MF: 754; RMF: 832; Prob 26.2%; CAS: 264-09-5; Lib: mainlib; ID: 103781.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 1700
50
100
3943
5158
6371 75 89
94 102
115
129
141
Hit 2 : 1H-Indene, 1-ethylidene-C11H10; MF: 749; RMF: 930; Prob 21.1%; CAS: 2471-83-2; Lib: replib; ID: 19186.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 1700
50
100
39 50 5763 71
7589
115
141
Page 181 of 214
File :C:\msdchem\1\DATA\2014\J8678 Jordi in House\071014\J8678_Jor... di_Clear_071014_Add_py1.DOperator : Courtney McGowanInstrument : Instrument #1Acquired : 11 Jul 2014 4:11 using AcqMethod PYMSSP30.MSample Name: J8678 Jordi Clear 071014 Additives Misc Info : J8678 Jordi Clear 071014 Additives
2.00 4.00 6.00 8.00 10.00 12.00 14.00 16.00 18.00 20.00 22.00 24.00 26.00 28.00
1000000
2000000
3000000
4000000
5000000
6000000
7000000
8000000
9000000
1e+07
1.1e+07
1.2e+07
1.3e+07
1.4e+07
1.5e+07
1.6e+07
1.7e+07
1.8e+07
1.9e+07
Time-->
Abundance TIC: J8678_Jordi_Clear_071014_Add_py1.D\data.ms
Page 182 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 113 (0.939 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = 280
30 40 50 60 70 80 90 100 110 120 1300
50
100 36
38
44 51 71 77 80 105 122
Hit 1 : Hydrogen chlorideClH; MF: 869; RMF: 879; Prob 99.0%; CAS: 7647-01-0; Lib: mainlib; ID: 1496.
30 40 50 60 70 80 90 100 110 120 1300
50
100 36
38
ClH
Hit 2 : Hydrogen chlorideClH; MF: 819; RMF: 829; Prob 99.0%; CAS: 7647-01-0; Lib: replib; ID: 634.
30 40 50 60 70 80 90 100 110 120 1300
50
100 36
38
ClH
Page 183 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 131 (1.074 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = 207
30 40 50 60 70 80 900
50
100
3941 49
51
53 63 6774 76
77
78
7982
Hit 1 : BenzeneC6H6; MF: 964; RMF: 965; Prob 73.2%; CAS: 71-43-2; Lib: replib; ID: 9593.
30 40 50 60 70 80 900
50
100
3940 43 49
52
53 63 74 76
77
78
79
Hit 2 : BenzeneC6H6; MF: 952; RMF: 955; Prob 73.2%; CAS: 71-43-2; Lib: mainlib; ID: 41198.
30 40 50 60 70 80 900
50
100
3940 49
51
53 63 74 76
77
78
79
Page 184 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 144 (1.172 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = -1032
30 40 50 60 70 80 90 100 110 1200
50
100
32
36
41
43 51
55
6569
74 78 81
83
86 89
91
97 102
112
Hit 1 : Benzyl oxy tridecanoic acidC20H32O3; MF: 690; RMF: 703; Prob 9.64%; Lib: mainlib; ID: 51608.
30 40 50 60 70 80 90 100 110 1200
50
100
39
41
47 51
55
6365 69
7983
85 89
91
97108
117
O OH
O
Hit 2 : Benzeneacetic acid, 2-hexenyl ester, (E)-C14H18O2; MF: 681; RMF: 701; Prob 7.00%; Lib: mainlib; ID: 50543.
30 40 50 60 70 80 90 100 110 1200
50
100
41
4347
51
55
63
65
67 7177
83
86 89
91
99 104 110 114118
O
O
Page 185 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 155 (1.255 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = -134
30 40 50 60 70 80 90 100 110 1200
50
100
30
39
41
53
55
6567
70
74 79
83
91 97
112
Hit 1 : 4-Octene, (E)-C8H16; MF: 903; RMF: 905; Prob 15.2%; CAS: 14850-23-8; Lib: replib; ID: 4206.
30 40 50 60 70 80 90 100 110 1200
50
100
30
39
41
53
55
67
70
74 79
83
91 97
112
Hit 2 : 4-Octene, (E)-C8H16; MF: 896; RMF: 897; Prob 15.2%; CAS: 14850-23-8; Lib: mainlib; ID: 17340.
30 40 50 60 70 80 90 100 110 1200
50
100
30
39
41
55
67
70
77 81
83
91 97
112
Page 186 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 237 (1.873 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = 242
30 40 50 60 70 80 90 100 110 120 1300
50
100
30
39
41
43
53
55
57
6370
7783
91 94
99
105 112 119
Hit 1 : Heptane, 3-(chloromethyl)-C8H17Cl; MF: 917; RMF: 923; Prob 70.2%; CAS: 123-04-6; Lib: mainlib; ID: 21205.
30 40 50 60 70 80 90 100 110 120 1300
50
100
30 33
39
4143
53
55
57
63 70 77 83 91
99
105 112 119
Cl
Hit 2 : Heptane, 3-(chloromethyl)-C8H17Cl; MF: 898; RMF: 900; Prob 70.2%; CAS: 123-04-6; Lib: replib; ID: 5898.
30 40 50 60 70 80 90 100 110 120 1300
50
100
30 3639
43
49 53
55
57
63 70 77 83 91 94
99
105 112119
Cl
Page 187 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 252 (1.986 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = -639
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
36
41 55 67
8189
94 104
115
127 136146
207
Hit 1 : 1H-Indene, 1-chloro-2,3-dihydro-C9H9Cl; MF: 728; RMF: 802; Prob 22.6%; CAS: 35275-62-8; Lib: mainlib; ID: 78444.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
3643 51
586374
8998
116
122 137 152
Cl
Hit 2 : Benzene, 1-ethynyl-4-methyl-C9H8; MF: 720; RMF: 907; Prob 16.9%; CAS: 766-97-2; Lib: mainlib; ID: 77822.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
5163 74
8998
115
Page 188 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 343 (2.672 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = -275
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 1900
50
100
394351
57 6369
7377 88 102109115
128
148 180
Hit 1 : NaphthaleneC10H8; MF: 807; RMF: 888; Prob 37.1%; CAS: 91-20-3; Lib: replib; ID: 17556.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 1900
50
100
3951 63 75 87
102113
128
Hit 2 : NaphthaleneC10H8; MF: 800; RMF: 891; Prob 37.1%; CAS: 91-20-3; Lib: replib; ID: 17554.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 1900
50
100
32 3951 63 74
87102
113 122
128
Page 189 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 628 (4.819 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = -211
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
3641
45 51 57 6577
91
105 115128
135
145 155
163
170
178
188 207
Hit 1 : Benzoic acid, p-tert-butyl-C11H14O2; MF: 849; RMF: 896; Prob 59.6%; CAS: 98-73-7; Lib: mainlib; ID: 121453.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
41
4551
57 6577
91
107 115123
135
145
163
178
OH
O
Hit 2 : Benzoic acid, p-tert-butyl-C11H14O2; MF: 845; RMF: 889; Prob 59.6%; CAS: 98-73-7; Lib: replib; ID: 21421.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
41
45 51 57 6577
91
107 115 123
135
145
163
178
OH
O
Page 190 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 751 (5.746 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = -285
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 2500
50
100
3641 55
7077
839197
105
112
123
135152 165 180 198 214 232 245
Hit 1 : Benzoic acid, 2-ethylhexyl esterC15H22O2; MF: 783; RMF: 883; Prob 70.8%; CAS: 5444-75-7; Lib: mainlib; ID: 66338.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 2500
50
100
30
41 55
70
77
83
92
105
112
123
135 148 168 177 234
OO
Hit 2 : 2-Octyl benzoateC15H22O2; MF: 740; RMF: 851; Prob 15.6%; CAS: 6938-51-8; Lib: mainlib; ID: 67238.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 2500
50
100
41 5670
77
83
9197
105
112123
129 149 165 234
O
O
Page 191 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 764 (5.844 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = -941
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 2600
50
100
32
36
43
51
57
71
77
85
91 99
105
121135
154 165
182
198 214245
Hit 1 : 5,8,11,14-Eicosatetraynoic acidC20H24O2; MF: 682; RMF: 684; Prob 27.7%; CAS: 1191-85-1; Lib: mainlib; ID: 122564.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 2600
50
100
30
41
51
55
60
67
7791
95 105
115
128 141152
165
179
193
207 223 239253
OH
O
Hit 2 : 5,8,11,14-Eicosatetraynoic acid, methyl esterC21H26O2; MF: 661; RMF: 666; Prob 11.8%; Lib: mainlib; ID: 123115.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 2600
50
100
31
41
51
55
6377
91
95 103
115
128 141
152
165
179
193
207 223 235 253
O
O
Page 192 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 832 (6.357 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = -752
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 2600
50
100
4155 65
70
83
91
97
112
119
137
152 165 178194 212 228 244
Hit 1 : m-Toluic acid, 2-ethylhexyl esterC16H24O2; MF: 721; RMF: 869; Prob 26.4%; CAS: 16397-66-3; Lib: mainlib; ID: 80258.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 2600
50
100
30
41
51
55 65
70
77
83
91
97
112
119
137
149
O
O
Hit 2 : p-Toluic acid, 2-ethylhexyl esterC16H24O2; MF: 717; RMF: 865; Prob 22.3%; CAS: 16397-65-2; Lib: mainlib; ID: 80257.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 2600
50
100
30
41
51
55 65
70
83
91
97
112
119
137
149
O
O
Page 193 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 868 (6.628 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = -695
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 2600
50
100
3236
43
57 71
8596
113
127
141
155
169178193 208 225 236 254
Hit 1 : 9-HeptadecanoneC17H34O; MF: 719; RMF: 760; Prob 31.0%; CAS: 540-08-9; Lib: replib; ID: 8055.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 2600
50
100
30
4357
71
85
96
113 127
141
156169
183 198 211 225 238 254
O
Hit 2 : 9-OctadecanoneC18H36O; MF: 706; RMF: 910; Prob 20.0%; CAS: 18394-00-8; Lib: mainlib; ID: 8216.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 2600
50
100 43
5771
85 96110 127
141 155
170 183 225
O
Page 194 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 922 (7.035 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = -1296
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 2500
50
100
32
4157
70
77
83
91
105112
133
151165 179 192
204
218 238
Hit 1 : 4-Ethylbenzoic acid, 2-ethylhexyl esterC17H26O2; MF: 594; RMF: 784; Prob 16.9%; Lib: mainlib; ID: 94581.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 2500
50
100
30
41
5155
63
70
8391
105
112
119
133
151
247
O
O
Hit 2 : Urs-12-en-28-olC30H50O; MF: 570; RMF: 654; Prob 5.66%; CAS: 10153-88-5; Lib: mainlib; ID: 17291.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 2500
50
100
41
55
69
8195
105 119
133
145 159 177
191
203
216 234
HO
Page 195 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 938 (7.155 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = -623
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
36
4360
69
73
83
91
97115
129
143163 185
213
227239
256
273
Hit 1 : n-Hexadecanoic acidC16H32O2; MF: 750; RMF: 846; Prob 38.3%; CAS: 57-10-3; Lib: replib; ID: 6723.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
43
60 73
8397
115
129
143157 171 185
199
213
227 239
256
OH
O
Hit 2 : n-Hexadecanoic acidC16H32O2; MF: 750; RMF: 781; Prob 38.3%; CAS: 57-10-3; Lib: replib; ID: 2558.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
31
4360
73
8397
115
129
143157 171 185
199
213
227 239
256OH
O
Page 196 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 993 (7.570 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = -918
40 60 80 100 120 140 160 180 200 220 240 260 280 3000
50
100
36
41
57
71
83100
113
129147
165179 191 207 223
239253 271 296
Hit 1 : Octadecanoic acid, 2-propenyl esterC21H40O2; MF: 696; RMF: 708; Prob 16.8%; CAS: 6289-31-2; Lib: mainlib; ID: 5707.
40 60 80 100 120 140 160 180 200 220 240 260 280 3000
50
100
32
4357
71
83
100
113
125 139 155169
181 195 211 225 247
267
281 295 309
O
O
Hit 2 : Z-5-Methyl-6-heneicosen-11-oneC22H42O; MF: 692; RMF: 706; Prob 14.2%; Lib: mainlib; ID: 6730.
40 60 80 100 120 140 160 180 200 220 240 260 280 3000
50
100 43
55
7183
97
111124 139 153
169
181 197 211 223 241 253 267 281
307
O
Page 197 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1033 (7.871 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = -457
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
36
41
55
69
8397
111123 138
149 166
178 191 203220
235 246264
280
Hit 1 : Oleic AcidC18H34O2; MF: 804; RMF: 810; Prob 15.2%; CAS: 112-80-1; Lib: replib; ID: 4483.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
31
41
55
69
83
97
111125 137 151 165 180 194 207 222 236246
264
282
HO
O
Hit 2 : 9-Hexadecenoic acidC16H30O2; MF: 800; RMF: 817; Prob 12.9%; CAS: 2091-29-4; Lib: mainlib; ID: 17452.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
31
41
55
69
83
97
111123 138 152 165 179 194 207 219
236 254
OH
O
Page 198 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1069 (8.143 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = -333
40 60 80 100 120 140 160 180 200 220 240 260 280 300 3200
50
100
41 5565
70
83
93 104
112
121
135
149
167179 199
217
237 261 294 310
Hit 1 : 1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) esterC16H22O4; MF: 719; RMF: 823; Prob 71.9%; CAS: 4376-20-9; Lib: replib; ID: 20062.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 3200
50
100
31
41 55 65
70
83 93 112
149
167
185 199 213 228 242 256 278
O
OOHO
Hit 2 : 1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) esterC16H22O4; MF: 671; RMF: 900; Prob 71.9%; CAS: 4376-20-9; Lib: replib; ID: 19983.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 3200
50
100
4157
70
8393 104
112122
149
167
279
O
OOHO
Page 199 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1093 (8.323 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = -746
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
4357 77
83
94
112
141
166 199217
235
251 280 303 332 446
Hit 1 : Phosphite, (-)-menthyldiphenyl-C22H29O3P; MF: 669; RMF: 727; Prob 59.9%; CAS: 138374-09-1; Lib: mainlib; ID: 57815.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
4155
69
83
94
123
138
153 170 199217
235
254 289 309 329 372
OOP
O
Hit 2 : Pyrazolo[1,5-a]pyrimidine-6-carbonitrile, 7-amino-2-phenyl-C13H9N5; MF: 620; RMF: 651; Prob 12.3%; Lib: mainlib; ID: 160290.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
3951
77
121142
164 209
235
N
N
NH2
N
N
Page 200 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1138 (8.662 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = -342
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
3236
41 55
65
70
77
83 94 121
149
166
178
215233
249261 276 289309
326
Hit 1 : Triphenyl phosphateC18H15O4P; MF: 681; RMF: 738; Prob 50.6%; CAS: 115-86-6; Lib: mainlib; ID: 182024.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
39 51
65
77
94
100 115141
169
187 202
215 233
249262 289 307
326
O O
O
P
O
Hit 2 : Corynan-17-ol, 18,19-didehydro-10-methoxy-C20H26N2O2; MF: 589; RMF: 594; Prob 4.23%; CAS: 56053-12-4; Lib: mainlib; ID: 181974.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
60
69
81
97 111 126133 154
174
186
199
212 225 238253 267
281
295311
326
HO
N
NH O
Page 201 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1164 (8.858 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = -733
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
41 55 70
83
94
112 129
149
170 215 232
251
261 294 326 362 446
Hit 1 : Phosphoric acid, isodecyl diphenyl esterC22H31O4P; MF: 676; RMF: 774; Prob 56.9%; CAS: 29761-21-5; Lib: mainlib; ID: 165676.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
4355 77
94
115 152170
183 215 232
251
263 291 319 390
O PO
O
O
Hit 2 : OcticizerC20H27O4P; MF: 647; RMF: 762; Prob 16.1%; CAS: 1241-94-7; Lib: mainlib; ID: 165684.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
41 55 7794
112 153175
215 232
251
263 287 305 326
362
OP
O
O
O
Page 202 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1190 (9.054 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = -1169
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 3800
50
100 43
55
7183
97 111
136149
170183
197
239
257267 281 295 311
323337
366
Hit 1 : Hexadecanoic acid, 1-(hydroxymethyl)-1,2-ethanediyl esterC35H68O5; MF: 662; RMF: 682; Prob 9.71%; CAS: 761-35-3; Lib: mainlib; ID: 7204.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 3800
50
100 4357
73
83
98
116129
143 157 171 185 213
239
256
269 283 299313
331 354367380
OO
HO O
O
Hit 2 : Hexadecanoic acid, 1-(1-methylethyl)-1,2-ethanediyl esterC37H72O4; MF: 655; RMF: 666; Prob 7.44%; CAS: 56599-93-0; Lib: mainlib; ID: 30423.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 3800
50
100
4357
69
85 98
112
128141
154 168 183 207 221
239
257 281294
325
343 366
OO O
O
Page 203 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1204 (9.160 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = -1276
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
10043
55
73
8397 149
183
225
239
261281
323337
366
446
Hit 1 : Hexadecanoic acid, 1-(1-methylethyl)-1,2-ethanediyl esterC37H72O4; MF: 636; RMF: 648; Prob 9.86%; CAS: 56599-93-0; Lib: mainlib; ID: 30423.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
4357
69
85 98
112
128
207
239
257 281
325
343 366 384 429
OO O
O
Hit 2 : Hexadecanoic acid, 1-(hydroxymethyl)-1,2-ethanediyl esterC35H68O5; MF: 634; RMF: 660; Prob 9.10%; CAS: 761-35-3; Lib: mainlib; ID: 7204.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100 4357
73
83
98
129
185 213
239
256
269 299313
331 354 401 423 451
OO
HO O
O
Page 204 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1232 (9.371 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = 113
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
4357
717683 93
113132
149
167
179 215 228 261279
Hit 1 : 1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) esterC16H22O4; MF: 936; RMF: 937; Prob 42.0%; CAS: 4376-20-9; Lib: mainlib; ID: 110647.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
30
43
57
71
7683 93113
132
149
167
180 261279
O
OOHO
Hit 2 : 1,2-Benzenedicarboxylic acid, diisooctyl esterC24H38O4; MF: 933; RMF: 950; Prob 37.1%; CAS: 27554-26-3; Lib: replib; ID: 20061.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
41
5770
768393
104121 132
149
167
279
O
O
O
O
Page 205 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1369 (10.403 min): J8678_Jordi_Clear_071014_Add_py1.D\data.msCompound in Library Factor = 146
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
30
41
57
70
76
83104
112
121
132
149
167
179 204217 232
261
279
291304 318 333 361
Hit 1 : Terephthalic acid, di(2-ethylhexyl) esterC24H38O4; MF: 914; RMF: 931; Prob 59.4%; Lib: mainlib; ID: 168640.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
41
57
70
83
93104
112
121
149
167
180
261
279
291304 361
OO
OO
Hit 2 : Terephthalic acid, 2-ethylhexyl octyl esterC24H38O4; MF: 860; RMF: 877; Prob 11.6%; Lib: mainlib; ID: 168639.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
4157
70
83
93104
112
121
149 167
180
261
279
291
O
O
O
O
Page 206 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1418 (10.772 min): J8678_Jordi_Clear_071014_Add_py1.D\data.ms (-1415)Compound in Library Factor = -1103
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100 43 55 71
85
97125
141 170
183 239
281
296
361 410 446
Hit 1 : Octadecane, 1,1'-[1,3-propanediylbis(oxy)]bis-C39H80O2; MF: 654; RMF: 660; Prob 17.4%; CAS: 17367-38-3; Lib: mainlib; ID: 173819.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
43
57
71
8597
111125
141 169 197 224252
281
310
329
369 397 415 453
OO
Hit 2 : Octadecanoic acid, 10-oxo-, methyl esterC19H36O3; MF: 647; RMF: 678; Prob 13.3%; CAS: 870-10-0; Lib: replib; ID: 5613.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
10043
57
71
81
97
125 156
182
214
239 263
281
312
O
O
O
Page 207 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1428 (10.848 min): J8678_Jordi_Clear_071014_Add_py1.D\data.ms (-1423)Compound in Library Factor = -1562
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
43
57
71
81 97 113 143185
211 228
261
281
295 312333 404 446
Hit 1 : Dodecyl cis-9,10-epoxyoctadecanoateC30H58O3; MF: 586; RMF: 589; Prob 8.77%; CAS: 92332-53-1; Lib: mainlib; ID: 114934.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
10043
57
69
8397
111 139
155
168
185 213 241257
281
311 353368 391 424 448
O
O
O
Hit 2 : n-Butyl ricinoleateC22H42O3; MF: 584; RMF: 599; Prob 8.09%; CAS: 151-13-3; Lib: mainlib; ID: 17807.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
43
55
6983
97 113
123 141
155171
185227
241262
280
295
336
354OH
OO
Page 208 of 214
** Search Report Page 1 of 1 **
Unknown: Scan 1440 (10.938 min): J8678_Jordi_Clear_071014_Add_py1.D\data.ms (-1436)Compound in Library Factor = -709
40 60 80 100 120 140 160 180 200 220 240 260 280 300 3200
50
100
3041 55
70
83 95
112121
149
156
167
179 199 217 231 248
261
279295
313
Hit 1 : Terephthalic acid, di(4-octyl) esterC24H38O4; MF: 758; RMF: 880; Prob 26.1%; Lib: mainlib; ID: 168729.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 3200
50
100
41 56 70 83 104
112
121
149167
261
279
O
O
O
O
Hit 2 : Isophthalic acid, di(4-octyl) esterC24H38O4; MF: 753; RMF: 884; Prob 21.1%; Lib: mainlib; ID: 168731.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 3200
50
100
41 57 70 83 93112
129
149
167
175
261
279
O
O
O
O
Page 209 of 214
TGA Data
Page 210 of 214
92.05%(13.79mg)
72.23%(10.82mg)
19.82%(2.970mg)
466.51°C
302.70°C
0.5
0.0
0.5
1.0
1.5
Deriv. W
eight C
hange (%
/°C)
0
20
40
60
80
100
120
Weight (%)
0 200 400 600 800 1000
Temperature (°C)
Sample: VDB ClearSize: 14.9800 mgMethod: Ramp
TGA File: F:\2014\J8678 Adi\TGA\VDB Clear.001
Run Date: 22May2014 16:05Instrument: TGA Q500 V20.13 Build 39
Universal V4.5A TA Instruments
Page 211 of 214
91.67%(13.44mg)
72.16%(10.58mg)
19.51%(2.862mg)
466.51°C
305.93°C
0.5
0.0
0.5
1.0
1.5
Deriv. W
eight C
hange (%
/°C)
0
20
40
60
80
100
120
Weight (%)
0 200 400 600 800 1000
Temperature (°C)
Sample: VDB ClearSize: 14.6660 mgMethod: Ramp
TGA File: F:\2014\J8678 Adi\TGA\VDB Clear.002
Run Date: 22May2014 17:33Instrument: TGA Q500 V20.13 Build 39
Universal V4.5A TA Instruments
Page 212 of 214
86.19%(12.87mg)
67.06%(10.02mg)
19.13%(2.857mg)
304.31°C
466.51°C
0.2
0.0
0.2
0.4
0.6
0.8
1.0
Deriv. W
eight C
hange (%
/°C)
0
20
40
60
80
100
120
Weight (%)
0 200 400 600 800 1000
Temperature (°C)
Sample: VDB WhiteSize: 14.9350 mgMethod: Ramp
TGA File: F:\2014\J8678 Adi\TGA\VDB White.001
Run Date: 22May2014 19:01Instrument: TGA Q500 V20.13 Build 39
Universal V4.5A TA Instruments
Page 213 of 214
86.36%(13.00mg)
67.32%(10.13mg)
19.04%(2.865mg)
466.51°C
303.51°C
0.2
0.0
0.2
0.4
0.6
0.8
1.0
Deriv. W
eight C
hange (%
/°C)
0
20
40
60
80
100
120
Weight (%)
0 200 400 600 800 1000
Temperature (°C)
Sample: VDB WhiteSize: 15.0490 mgMethod: Ramp
TGA File: F:\2014\J8678 Adi\TGA\VDB White.002
Run Date: 22May2014 20:28Instrument: TGA Q500 V20.13 Build 39
Universal V4.5A TA Instruments
Page 214 of 214
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