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.

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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.

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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.

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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.

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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.

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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

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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.

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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.

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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

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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


93,441 180,464

180,823 311,477

311,375 1.95

1.94 2 94,431 181,181 311,274 1.92


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


1,388 1,546

1,536 1,851

1,820 1.11

1.11 2 1,385 1,526 1,789 1.10


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


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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)


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


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

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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


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


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


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


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


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]


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


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


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]


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


Page 44 of 214

Summary of Molecular WeightsFile Name = UDBC3p1-2.ASCSample Name = J8678 UDB ClearCalibration File Name = JordiCalibr061814.ASC


Comments = None

Page 45 of 214



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]


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


Page 49 of 214

Summary of Molecular WeightsFile Name = UDBW3p1-2.ASCSample Name = J8678 UDB WhiteCalibration File Name = JordiCalibr061814.ASC


Comments = None

Page 50 of 214



Comments = None

Page 51 of 214


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


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]


Page 53 of 214


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


Page 54 of 214



Comments = None

Page 55 of 214



Comments = None

Page 56 of 214


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


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]


Page 58 of 214


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


Page 59 of 214



Comments = None

Page 60 of 214



Comments = None

Page 61 of 214


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


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]


Page 63 of 214


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


Page 64 of 214



Comments = None

Page 65 of 214



Comments = None

Page 66 of 214


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


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]


Page 68 of 214


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


Page 69 of 214



Comments = None

Page 70 of 214



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


150 0 ESI

User Chromatograms




Comment


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



Page 74 of 214


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


User Spectra

Fragmentor Voltage


Comment


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



Page 75 of 214


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 76 of 214


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 77 of 214



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 78 of 214


Score (DB)

96.13

Hits (DB)

1


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 79 of 214


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


User Spectra

Fragmentor Voltage

IRM Calibration Status Some Ions Missed DA Method Default.m

Comment



Data Filename J8768_UDB CLear_pos_1.d Sample Name UDB Clear



Page 80 of 214


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 81 of 214


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


Page 82 of 214


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 83 of 214



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


Page 84 of 214


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 85 of 214


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 86 of 214


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


Page 87 of 214



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


Page 88 of 214


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


User Spectra

Fragmentor Voltage


Comment


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



Page 89 of 214


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 90 of 214


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 91 of 214



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 92 of 214



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 93 of 214


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


User Spectra

Fragmentor Voltage

IRM Calibration Status Some Ions Missed DA Method Default.m

Comment



Data Filename J8768_UDB White_pos_1.d Sample Name UDB White



Page 94 of 214


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


Page 95 of 214


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 96 of 214


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 97 of 214


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 98 of 214


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 99 of 214


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 100 of 214



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 101 of 214



150 0 ESI


Page 102 of 214

NMR Data

Page 103 of 214

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



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


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



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



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


30 40 50 60 70 80 90 100 110 1200

50

100

39

41

43

53

55

70

79

83

97

112


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



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


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



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


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



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



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



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



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



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



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



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



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


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


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



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



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


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



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



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



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



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



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



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



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



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


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



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



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



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



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



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



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


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


30 32 34 36 38 40 42 44 46 48 500

50

100

35

36

37

38

ClH


30 32 34 36 38 40 42 44 46 48 500

50

100

35

36

37

38

ClH

Page 150 of 214



30 40 50 60 70 80 900

50

100

32 36 3941 49

52

53 63 6774 76

77

78

79


30 40 50 60 70 80 900

50

100

3940 43 49

52

53 63 74 76

77

78

79


30 40 50 60 70 80 900

50

100

3940 49

51

53 63 74 76

77

78

79

Page 151 of 214


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


30 40 50 60 70 80 90 100 110 1200

50

100

39

45 51 63

65

74 77 86 89

91


30 40 50 60 70 80 90 100 110 1200

50

100

39

41 45 51 6574 77 86

91

Page 152 of 214



30 40 50 60 70 80 90 100 110 1200

50

100

3236

39

41

53

55

70

78 81

83

8991

95

112


30 40 50 60 70 80 90 100 110 1200

50

100

39

41

43

53

55

70

79

83

97

112


30 40 50 60 70 80 90 100 110 1200

50

100

39

41

53

55

70

7983

112

Page 153 of 214



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


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



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


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



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


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


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


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



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



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


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



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



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


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


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



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



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



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


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



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



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


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


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



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



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


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



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



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



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


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



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



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


30 40 50 60 70 80 90 100 110 1200

50

100

39

45 51 63

65

74 77 86 89

91


30 40 50 60 70 80 90 100 110 1200

50

100

3945

5165

74 77 8689

91

Page 175 of 214



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


30 40 50 60 70 80 90 100 110 1200

50

100

39

41

53

55

70

7983

112

Page 176 of 214



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


30 40 50 60 70 80 90 100 110 1200

50

100

30

39

4155

67

70

81

83

91 97

112


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



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


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



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



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



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


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


30 40 50 60 70 80 90 100 110 120 1300

50

100 36

38

ClH


30 40 50 60 70 80 90 100 110 120 1300

50

100 36

38

ClH

Page 183 of 214



30 40 50 60 70 80 900

50

100

3941 49

51

53 63 6774 76

77

78

7982


30 40 50 60 70 80 900

50

100

3940 43 49

52

53 63 74 76

77

78

79


30 40 50 60 70 80 900

50

100

3940 49

51

53 63 74 76

77

78

79

Page 184 of 214


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



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



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


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


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



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



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


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


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



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



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



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



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



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



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



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



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



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



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


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


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



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


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



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



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



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


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



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


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



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



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


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


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


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



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



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



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



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



Page 214 of 214

polymer deformulation of a medical device case study

Science