Polymer Deformulation of a Medical Device case study

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CASE STUDY
Polymer Deformulation of a Medical Device
STUDY
The objective of this work was to investigate the chemistry of a polymeric urinary drainage bag. The goal was
to deformulate the device.
ANALYTICAL STRATEGY
In an effort to obtain a complete understanding of the device composition, many analytical techniques were
employed, including:
• Pyrolysis Gas Chromatography Mass Spectrometry (PYMS)
• Nuclear Magnetic Resonance Spectroscopy (NMR)
• Fourier Transform Infrared Spectroscopy (FTIR)
• Liquid Chromatography Mass Spectrometry (LCMS)
• Gel Permeation Chromatography (GPC)
• Thermogravimetric Analysis (TGA)
• Inductively Coupled Plasma-Mass Spectrometry (ICP-MS)
CONCLUSIONS
The sample was separated into two separate portions, one section of the sample was found to have a white
surface layer. The chemistry of the sample is summarized in Table 1.
Read the following report to see the full analysis.
`

Company Name
Contact Name
Released by:
Mark Jordi, Ph.D.
President
Job Number: J####
CONFIDENTIAL

October 3, 2014
Client Name Phone
Company Name Email
Dear Valued Client,
Please find enclosed the test results for your sample described as:
1 - Urinary drainage bag
The following tests were performed:
1. Pyrolysis Gas Chromatography Mass Spectrometry (PYMS)
2. Nuclear Magnetic Resonance Spectroscopy (NMR)
3. Fourier Transform Infrared Spectroscopy (FTIR)
4. Liquid Chromatography Mass Spectrometry (LCMS)
5. Gel Permeation Chromatography (GPC)
6. Thermogravimetric Analysis (TGA)
7. Inductively Coupled Plasma-Mass Spectrometry (ICP-MS)
Objective
The objective of this work is to investigate the chemistry of a polymeric urinary drainage bag.
The goal of this work was to deformulate the device.
Summary of Results
The sample was separated into two separate portions, one section of the sample was found to
have a white surface layer. The chemistry of the sample is summarized in Table 1. As shown,
both portions of the sample are consistent with polyvinylchloride (PVC) plasticized with
dioctylterephthalate and epoxidized soybean oil. Common flame retardants, triphenyl phosphate
and octyl diphenyl phosphate were also detected in both samples. The white portion of the
sample was found to contain significant concentrations of titanium (Ti) and calcium (Ca). It is
most likely that these elements are present as TiO2 and CaCO3. These compounds are often used
together in white pigments.
Page 2 of 214

Table 1
Summary of Sample Chemistry
Component Structure CAS Purpose Comments
Polyvinylchloride (PVC) 9002-86-2 Polymer
Mn - 93,104
Mw - 180,391
Mz - 310,453
Dioctylterephthalate 6422-86-2 Plasticizer *
Epoxidized Soybean Oil
Where R is:
(epoxidized linoleate)
or
(epoxidized oleate)
or
(epoxidized linolenate)
or
(stearate)
or
(palmitate)
8013-07-8 Plasticizer *
Triphenyl Phosphate 115-86-6
Flame
retardant
*
Octyl Diphenyl Phosphate 1241-94-7
Flame
retardant
*
Ti (likely as TiO2
Present in white portion
only
-- 13463-67-7 Pigment
1.4% w/w (as
TiO2)
Ca (likely as
and CaCO3)
Present in white portion
only
-- 471-34-1 Pigment
2.7% w/w (as
CaCO3)
* Formal Quantification required for accurate determination of concentration present.
Page 3 of 214

Individual Test Results
A summary of the individual test results is provided below. All accompanying data, including
spectra, has been included in the data section of this report.
Sample Preparation
The sample provided was found to contain two distinct layers. One side of the bag is found to be
relatively clear (clear portion), while the opposite side of the bag was found to be opaque white.
For the purposes of deformulation of the sample, these layers were analyzed separately. Figure
2 includes an optical micrograph collected from a portion of the sample showing the two layers
present.
Figure 1 - Urinary drainage bag sample analyzed.
Page 4 of 214

Figure 2 – Optical micrograph collected from the sample. A portion of the bottom layer (white
portion) has been removed to reveal the presence of both layers.
FTIR
The sample was analyzed directly by FTIR in attenuated total reflectance (ATR) mode. The
white and clear portions of the sample were analyzed separately; however the spectra collected
are nearly identical. A search of our mass spectral database produces Kodaflex DOTP, a
commercial dioctylterephthalate plasticizer as the best match.
Clear
Portion
White Portion
Page 5 of 214

Table 2
FTIR Peaks and Identifications
IR Frequency (cm-1
) Functional Group
2964, 2934, 2859 CH stretch
1718 C=O stretch (plasticizer)
1427 CH2 deformation
1269 CH bend
1119, 1103, 1018 C-O-C
867 C-Cl stretching
729 CH2 rocking
Figure 3 – Overlay of FTIR spectra collected from the sample.
PYMS
Analysis by PY-GCMS was conducted using a double shot technique. The double shot
experiment consists of heating a sample to release volatiles which were then cryogenically
trapped and then analyzed by GCMS. Following completion of the 1st
pass analysis, the
remaining portion of the sample was then heated above the decomposition temperature rapidly
and pyrolyzed components were passed into a gas chromatography column and analyzed by
mass spectroscopy.
Prominent peaks found in PY-GCMS typically include fragments of the polymer as well as
monomer, antioxidants and other additives. Sample peaks were compared with over 796,613
reference compounds using the NIST/EPA/NIH mass spectral search program.
Page 6 of 214

Results
The PYMS data collected from both portions of the device is consistent with PVC. When
pyrolyzed this polymer first de-chlorinates, which is characterized by a large signal consistent
with HCl. Following de-chlorination, the polymer backbone begins to degrade resulting in the
formation of benzene as well as a variety of alkanes.
Flexible PVC formulations contain a significant concentration of a plasticizer. Both portions of
the sample are found to contain significant signal consistent with bis(2-ethylhexyl)terephthalate.
Figure 4 – Overlay of PYMS 1st
pass chromatograms.
Page 7 of 214

Figure 5 – Overlay of PYMS 2nd
pass chromatograms.
The clear portion of the sample was also analyzed using a specialized method designed for
identification of small molecule polymer additives. Figure 6 includes the chromatogram
collected. The major component observed is consistent with bis(2-ethylhexyl)terephthalate. A
number of minor components are consistent with fatty acids and related compounds. This is
consistent with the LCMS data collected, in which compounds consistent with the presence of
epoxidized soybean oil were observed.
Page 8 of 214

Figure 6 – PYMS additives mode chromatogram collected.
1
H 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
1
H NMR Results
Identification
Chemical
Shift (ppm)
A1 4.3-4.7
A2 2.0-2.6
α1 8.1
ß1 4.2
Solvent 2.5
ß2 1.7
ß5, ß4, δ1 1.2-1.5
ß6, δ2 0.8-0.9
Page 9 of 214

LCMS
Background: QTOF-LCMS combines high mass accuracy time of flight mass spectroscopy with
the power of a liquid chromatography separation to provide detailed information about the
elemental composition of unknowns.
The presence of an additional quadrupole mass spectrometer (Q) provides the added capability to
perform fragmentation experiments. This increases the confidence of unknown identification. It
is preferable that a standard of the suspected unknown be analyzed under identical conditions as
the sample. If the fragmentation patterns, high accuracy mass data, isotope patterns and LC
retention times match for the unknown and standard then there is a very high probability that the
identification is correct. It is possible to gain significant information about the structure of an
unknown, even in cases in which standards are not available by using the molecular formula
generation (MFG) algorithms contained in the Mass Hunter qualitative software.
LCMS requires that the molecule of interest be ionized. Thus, data is typically plotted in positive
and negative modes indicating the charge on the ions. Ion formation is accomplished through the
formation of a molecular adduct using a charge carrying species. Typical charge carriers in
positive ion mode include H+
, Na+
, K+
, NH4+ etc. Thus the observed mass is typically the mass
of the compound plus the mass of the charge carrier.
The nature of the mobile phase and the ionization conditions determine the ions formed. In
negative ion, the loss of hydrogen is generally observed which results in the loss of one mass unit
(1.0078 amu). Other transformations are also possible including dehydration, dimer formation,
etc.
A number of plots are used to aid in interpreting QTOF-LCMS data. This includes Base Peak
Chromatograms (BPC), Extracted Ion Chromatograms (EIC), Extracted Compound
Chromatogram (ECC), Mass spectra (MS) and Product Ion Spectra (MSMS). A BPC is formed
by plotting the most intense ion at a given retention time. This spectrum is particularly useful for
identifying the retention time of unknowns. EICs are formed by plotting a single mass at all
retention times. This could be considered a plot of peak intensity (~compound concentration) for
a single compound (and its isomers) versus retention time. ECC’s are the sum of all the ions
determined to be related to a single compound.
MS spectra plot the observed masses and their intensities at a single retention time. MS/MS
spectra show the fragmentation pattern for a single compound. Mass Spectra plot the mass to
charge ratio (m/z) and not the mass of the compound.
All structures indicated represent best estimates based on the data observed. In most cases the
MS/MS fragmentation spectra have been consulted briefly to aid in identification of possible
structures.
Page 10 of 214

Results
Analytical solutions were prepared by extracting a known amount of sample in a suitable
extraction solvent.
Both portions of the extract showed nearly identical chromatograms. The majority of
components observed in both are consistent with a variety of epoxidized fatty acid triglycerides.
The most abundant of which is identified as epoxidized glyceryl trilinoleate. These compounds
are consistent with the presence of epoxidized soybean oil, a plasticizer commonly used in PVC
formulations. While the major component in epoxidized soybean oil is epoxidized glyceryl
trilinoleate, epoxidized soybean oil is from natural sources and is expected to show a variety of
different epoxidized triglycerides. The plasticizer dioctylterephthalate is also observed in both
sample extracts.
Also detected at relatively high abundance are a series of organophosphates, including
triphenylphosphate and octyl diphenylphosphate (Trade Name: Santicizer 141). These
compounds are likely to be present as flame retardants.
Table 4
Summary of LCMS Results
RT
Positive
m/z
Negative
m/z
Mass Best Match Score Diff. Possible ID
10.217 267.1602 266.1529 C15 H22 O4 94.87 -3.97
10.483 327.0787 326.0716 C18 H15 O4 P 96.96 -2.42 Triphenyl Phosphate
11.08 531.331 530.3239 C24 H51 O10 P 97.56 -0.54
Tris(2-(2-
butoxyethoxy)ethyl)
phosphate
11.213 344.2802 326.2464 C19 H34 O4 98.37 -2.08
Epoxidized Methyl
Linoleate
11.677 363.1725 362.1653 C20 H27 O4 P 97.63 -1.78
Octyl Diphenyl
Phosphate
(Santicizer - 141)
11.997 698.5232 725.4866 680.4879 C39 H68 O9 93.49 -2.28
Epoxidized Glyceryl
Dilinoleate
12.142 613.4734 612.4663 C39 H65 O3 P 94.71 1.33
12.263 279.2335 280.2407 C18 H32 O2 97.15 -1.8 Linoleic acid
12.408 1006.7148 988.6808 C57 H96 O13 85.29 4.3
Epoxidized Glyceryl
Dilinoleate Linolenate
12.462 281.2501 282.2573 C18 H34 O2 91.35 -5.14 Oleic acid
12.54 391.2869 390.2795 C24 H38 O4 83.92 -6.28 Dioctylterepthalate
12.728 992.7457 1019.7072 974.7088 C57 H98 O12 93.21 -3.01
Epoxidized Glyceryl
Trilinoleate
12.794 669.4973 624.4989 C37 H68 O7 91.57 -3.77
Epoxidized Glycerol
Linolein Palmitin
12.872 391.2961 390.289 C21 H43 O4 P 93.71 2.24
12.927 978.765 1005.7275 960.7291 C57 H100 O11 94.53 -2.67
Epoxidized Glyceryl
Dilinoleate Oleate
13.192 936.7536 963.7155 918.7172 C55 H98 O10 98.03 -1.29
Epoxidized Glyceryl
Dilinoleate Palmitate
13.325 964.7879 991.7475 946.7489 C57 H102 O10 96.51 -1.69
Epoxidized Glyceryl
Dioleate Linoleate
Page 11 of 214

Table 4
Summary of LCMS Results
RT
Positive
m/z
Negative
m/z
Mass Best Match Score Diff. Possible ID
13.458 922.7724 949.7352 904.7369 C55 H100 O9 98.89 -0.16
Epoxidized Glycerol
Diolein Palmitin
13.59 950.8077 977.7662 932.7676 C57 H104 O9 98.03 0.42
Epoxidized Glyceryl
Trioleate
13.868 908.7951 890.7617 C55 H102 O8 85.29 -4.7
Epoxidized Glyceryl
Dioleate Palmitate
14.133 936.8262 918.792 C57 H106 O8 90.06 -3.52
Epoxidized Glyceryl
Distearate Linoleate
14.465 866.7844 848.7504 C53 H100 O7 87.92 -4.12
Epoxidized Glyceryl
Dipalmitate Oleate
14.731 894.8181 876.7839 C55 H104 O7 75.44 -6.55
Epoxidized Glyceryl
Stearate Palmitate
Oleate
Figure 7 – Overlay of LCMS base peak chromatograms, positive ionization.
Page 12 of 214

Figure 8 – Overlay of LCMS base peak chromatograms, negative ionization.
TGA
The sample was subjected to TGA analysis over the temperature range from ambient to 1000ºC.
The sample was analyzed under nitrogen. The samples show the same general behavior. Two
distinct weight losses are observed. The white portion of the sample shows more material
remaining after heating to 1000°C. This suggests the presence of an inorganic component, likely
a pigment, present in this portion of the sample. Analysis of this sample by ICP-MS suggests
that the pigment used is TiO2/CaCO3 (sometimes referred to as calcium-titanium white), a
common white pigment. The residue remaining in the clear sample most likely represents
carbonaceous, non-volatile residues. Formation of this material is common in PVC samples.
Table 5
TGA Weight Loss
Sample
Portion
Run
Weight Loss
Max. (°C)
Weight Loss
%
Total Weight Loss
(%)
Residue (%)
Clear
1
302.70 72.23
92.05 7.95
466.51 19.82
2
305.93 72.16
91.67 8.33
466.51 19.51
White
1
304.31 67.06
86.19 13.81
466.51 19.13
2
303.51 67.32
86.36 13.64
466.51 19.04
Page 13 of 214

ICP-MS
The two portions of the sample were analyzed by ICP-MS in order to investigate their elemental
compositions. Table 6 includes a summary of the elements detected. The samples show similar
levels of most elements detected, with the exception of titanium and calcium. As mentioned
previously it is suspected that a white pigment based on titanium dioxide and calcium carbonate
is present. Based on the assumption that the only source of titanium and calcium is titanium
dioxide and calcium carbonate, the total TiO2 and CaCO3 content can be calculated as follows:
%𝑇𝑖𝑂2 = 0.86% ×
𝑀𝑊 𝑇𝑖𝑂2
𝑀𝑊 𝑇𝑖
= 1.4%
%𝐶𝑎𝐶𝑂3 = 1.1% ×
𝑀𝑊 𝐶𝑎𝐶𝑂3
𝑀𝑊 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)
Clear Portion
Avg.
1 91,963
92,766
179,517
179,958
309,103
309,530
1.95
1.94
2 93,568 180,400 309,956 1.93
White Portion
1 92,450
93,441
180,464
180,823
311,477
311,375
1.95
1.94
2 94,431 181,181 311,274 1.92
Table 9
Peak 2 (Epoxidized Soybean Oil)
Clear Portion
Avg.
1 1,421
1,417
1,611
1,606
1,987
1,979
1.13
1.13
2 1,414 1,601 1,970 1.13
White Portion
1 1,392
1,388
1,546
1,536
1,851
1,820
1.11
1.11
2 1,385 1,526 1,789 1.10
Table 10
Peak 3 (DOTP)
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
Page 16 of 214

The peak area observed in GPC analysis can be used as a rough estimate of the relative amount
of the three major organic components present in the samples. It should be noted that this
calculation does not include the inorganics pigments, which represent a significant portion of the
white portion of the sample.
Table 11
GPC Results
Sample
PVC
Epoxidized Soybean
Oil
DOTP Estimated Relative Conc.
Peak
Area
Avg. Peak Area Avg.
Peak
Area
Avg. PVC EPSO DOTP
Clear
Portion
25859
25882.5
923
934
9780
9792 70.7% 2.6% 26.7%
25906 945 9804
White
Portion
24085
24071
746
771.5
9229
9250 70.6% 2.3% 27.1%
24057 797 9271
Page 17 of 214

Analysis Conditions
This section of a Jordi report provides information on the methods used including instrument
type, temperatures, solvents, sample preparation, etc. The specific conditions have been removed
for this case study.
Closing Comments
Deformulation of an unknown material is intended to provide a best estimate of the chemical
nature of the sample. All chemical structures are supported by the evidence presented but are
subject to revision upon receipt of additional evidence. Additional factors such as material
processing conditions may also affect final material properties.
Jordi Labs’ reports are issued solely for the use of the clients to whom they are addressed. No
quotations from reports or use of the Jordi name is permitted except as authorized in writing. The
liability of Jordi Labs with respect to the services rendered shall be limited to the amount of
consideration paid for such services and do not include any consequential damages.
Jordi Labs specializes in polymer testing and has 30 years experience doing complete polymer
deformulations. We are one of the few labs in the country specialized in this type of testing. We
will work closely with you to help explain your test results and solve your problem. We
appreciate your business and are looking forward to speaking with you concerning these results.
Sincerely,
Kevin Rowland
Senior Chemist
Kevin Rowland, M.S
Jordi Labs LLC
Mark Jordi
President
Mark Jordi, Ph. D.
Jordi Labs LLC
Page 18 of 214

Appendix
Pages 20 - 26 - FTIR Data
Pages 27 - 71 - GPC Data
Pages 72 - 102 - LCMS Data
Pages 103 - 112 - NMR Data
Pages 113 - 209 - PYMS Data
Pages 210 - 214 - TGA Data
Page 19 of 214

4000 3750 3500 3250 3000 2750 2500 2250 2000 1750 1500 1250 1000 750 500
70
75
80
85
90
95
100
2958.392927.54
2858.11
1716.41
1461.84
1380.84
1268.98
1103.13
1018.27
956.56
875.561
732.848694.277
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
2958.392927.54
2861.97
1716.41
1461.841427.13
1380.84
1268.98
1103.13
1018.27
956.56
875.561
833.133
728.991690.42
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
2958.392927.54
2858.11
1716.41
1461.841427.131407.841380.84
1334.56
1268.98
1118.561103.13
1018.27
956.56
875.561
732.848694.277
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
29602932
2864
1720
1504
1460
14081380
1268
1116
1016
956
872
728
RC #358; KODAFLEX DOTP
Name(s): KODAFLEX DOTP
Density: 0.9835
Flash Point: (COC) 460F
Fire Point: (COC) 511F
Melting Point: -48
Boiling Point: 383
Source Of Sample: EASTMAN CHEMICAL PRODUCTS, INC., KINGSPORT, TENNESSEE
Technique: BETWEEN SALTS
Comments: Chemical Description: DI(2-ETHYLHEXYL) TEREPHTHALATE
Use: CR, IIR, NBR, VINYL PLASTICIZER, SOFTENER
IMPARTS LOW TEMPERATURE FLEXIBILITY, RESILIENCE, HIGH TENSILE
STRENGTH TO CALENDERED, EXTRUDED RUBBER GOODS
Classification: Rubber Chemicals: PLASTICIZER; SOFTENER
Page 24 of 214

Index HQI Spectrum Chemical Name Active Ingredi... Synonyms
OL ... 653... CELANEX 3210*A THERMOPLASTIC POLYE...
HU ... 565... BLOCK COPOLYMER WITH POLY(OXYMET...
OM ... 562... EKTAR FB CG004
OM ... 547... EKTAR FB CG007
AS ... 547... BOSTIK 5740 POLYESTER
OM ... 543... EKTAR FB CG907
OM ... 542... THERMOCOMP WC-1006
OM ... 540... KODEL TYPE II
OM ... 535... EKTAR PCTG 5445
RC ... 534... KODAFLEX DOTP
HU ... 529... COPOLYESTER FROM 1,3-DI(2'-HYDROXYE...
OL ... 524... KODAR COPOLYESTER A 150*1,4-CYCLOH...
OM ... 512... ARAKOTE 3006
PL #... 508... KODAFLEX DOTP
OM ... 505... ULTRADUR B 4520
OM ... 503... ARNITE TO8 200
OL ... 502... VERSEL 1100 PBT*AN UNREINFORCED TH...
AS ... 502... THERMOGRIP 1128
OM ... 500... ULTRADUR B 4300 G6
OM ... 498... WELLITE 9000GP
OM ... 496... CELANEX 3400
AS ... 496... THERMOGRIP 1165
OM ... 493... ULTRADUR B 2550
OM ... 490... CELANEX 4300
HU ... 489... KODAR A 150
Page 25 of 214

4000 3750 3500 3250 3000 2750 2500 2250 2000 1750 1500 1250 1000 750 500
20
40
60
80
100
2972
2912
1428
1336
1256
1200
1096
960
836
696
640616
OM #712; PVC 1195
Name(s): PVC 1195
Source Of Sample: AIR PRODUCTS AND CHEMICALS, INC.
Technique: FILM (CAST FROM ETHYLENE DICHLORIDE)
Melting Point: 121.11 - 148.89
Density: (Specific Gravity): 1.35-1.40
Classification: Polymers: VINYL CHLORIDE HOMOPOLYMERS
Viscosity Data: (Inherent): 0.74
Comments: Chemical Description: POLYVINYL CHLORIDE RESIN
Page 26 of 214

ChromatogramFile Name = PS1D
PS2C 1
0.00 7.00 14.00 21.00 28.01 35.01
254.769
318.599
382.430
446.260
510.091
573.921
MvSignal
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 35.01
259.868
280.025
300.181
320.338
340.494
360.651
MvSignal
Time(min)
Normalized overlay of samples
Page 30 of 214

UDBW3-2 1
PS1D 1
PS2C 1
0.00 7.00 14.00 21.00 28.01 35.01
236.352
256.509
276.665
296.822
316.978
337.135
MvSignal
Time(min)
Overlay of samples and standards
Page 31 of 214

0.00 7.00 14.00 21.00 28.01 35.01
259.868
280.025
300.181
320.338
340.494
360.651
MvSignal
Time(min)
Page 32 of 214

Molecular Weight Distribution CurveFile Name =
UDBC3-2
Mn = 1591
Mp = 450
Mw = 127132
Mz = 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[logMW]
log(Molecular Weight)
Page 33 of 214

Cumulative Wf Distribution CurveFile Name =
UDBC3-2
2.42 3.20 3.97 4.75 5.52 6.29
0.00
0.20
0.40
0.60
0.80
1.00
CumulativeWf
Page 34 of 214

Summary of Molecular Weights
File Name = UDBC3-2
Sample Name = J8678 UDB Clear
Calibration File Name = JordiCalibr061814.ASC
Number Average Molecular Weight (Mn) = 1591 Integration Limits =
Weight Average Molecular Weight (Mw) = 127132 Left = 13.77
Z Average Molecular Weight (Mz) = 308711 Right = 25.02
Peak Maximum Molecular Weight (Mp) = 450
Polydispersity = 79.92
Peak Area = 36560
Mobile Phase = THF Temperature = 45 º C
Detector = Refractive Index Inj. Volume = 50 µl
Concentration = 2.5 mg/ml Flow Rate = 1.2 ml/min
Run Date = 6/17/2014 10:28:47 PM
Column = Jordi Gel DVB 2 x Mixed Bed, 250 x 10 mm
Comments = None
Page 35 of 214

File Name = UDBC3-3
Peak Area = 36653
Run Date = 6/17/2014 11:09:42 PM
Comments = None
Page 36 of 214

ChromatogramFile Name = UDBW3-2
0.00 7.00 14.00 21.00 28.01 35.01
259.123
278.201
297.279
316.357
335.436
354.514
MvSignal
Time(min)
Page 37 of 214

UDBW3-2
Mn = 1592
Mp = 454
Mw = 127771
Mz = 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[logMW]
Page 38 of 214

UDBW3-2
2.42 3.20 3.97 4.75 5.52 6.29
0.00
0.20
0.40
0.60
0.80
1.01
CumulativeWf
Page 39 of 214

File Name = UDBW3-2
Sample Name = J8678 UDB White
Peak Area = 34060
Run Date = 6/18/2014 12:31:39 AM
Comments = None
Page 40 of 214

File Name = UDBW3-3
Peak Area = 34124
Run Date = 6/18/2014 1:12:34 AM
Comments = None
Page 41 of 214

ChromatogramFile Name = UDBC3p1-2
0.00 7.00 14.00 21.00 28.01 35.01
259.868
280.025
300.181
320.338
340.494
360.651
MvSignal
Time(min)
Page 42 of 214

UDBC3p1-2
Mn = 91963
Mp = 141508
Mw = 179517
Mz = 309103
3.75 4.26 4.77 5.28 5.79 6.29
0.003
0.02
0.05
0.08
0.11
0.13
10*Wf/d[logMW]
Page 43 of 214

UDBC3p1-2
3.75 4.26 4.77 5.28 5.79 6.29
0.00
0.20
0.40
0.60
0.80
1.00
CumulativeWf
Page 44 of 214

File Name = UDBC3p1-2.ASC
Peak Area = 25859
Run Date = 6/17/2014 10:28:47 PM
Comments = None
Page 45 of 214

Peak Area = 25906
Run Date = 6/17/2014 11:09:42 PM
Comments = None
Page 46 of 214

ChromatogramFile Name = UDBW3p1-2
0.00 7.00 14.00 21.00 28.01 35.01
259.123
278.201
297.279
316.357
335.436
354.514
MvSignal
Time(min)
Page 47 of 214

UDBW3p1-2
Mn = 92450
Mp = 143658
Mw = 180464
Mz = 311477
3.75 4.26 4.77 5.28 5.79 6.29
0.003
0.02
0.05
0.08
0.10
0.13
10*Wf/d[logMW]
Page 48 of 214

UDBW3p1-2
3.75 4.26 4.77 5.28 5.79 6.29
0.00
0.20
0.40
0.60
0.80
1.00
CumulativeWf
Page 49 of 214

File Name = UDBW3p1-2.ASC
Peak Area = 24085
Run Date = 6/18/2014 12:31:39 AM
Comments = None
Page 50 of 214

Peak Area = 24057
Run Date = 6/18/2014 1:12:34 AM
Comments = None
Page 51 of 214

0.00 7.00 14.00 21.00 28.01 35.01
259.868
280.025
300.181
320.338
340.494
360.651
MvSignal
Time(min)
Page 52 of 214

UDBC3p2-2
Mn = 1421
Mp = 1349
Mw = 1611
Mz = 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[logMW]
Page 53 of 214

UDBC3p2-2
2.93 3.09 3.26 3.42 3.59 3.75
0.00
0.20
0.40
0.60
0.80
1.01
CumulativeWf
Page 54 of 214

Peak Area = 923
Run Date = 6/17/2014 10:28:47 PM
Comments = None
Page 55 of 214

Peak Area = 945
Run Date = 6/17/2014 11:09:42 PM
Comments = None
Page 56 of 214

0.00 7.00 14.00 21.00 28.01 35.01
259.123
278.201
297.279
316.357
335.436
354.514
MvSignal
Time(min)
Page 57 of 214

UDBW3p2-2
Mn = 1392
Mp = 1358
Mw = 1546
Mz = 1851
2.93 3.09 3.26 3.42 3.59 3.75
0.000
0.06
0.13
0.20
0.28
0.35
10*Wf/d[logMW]
Page 58 of 214

UDBW3p2-2
2.93 3.09 3.26 3.42 3.59 3.75
0.00
0.20
0.40
0.60
0.80
1.01
CumulativeWf
Page 59 of 214

Peak Area = 746
Run Date = 6/18/2014 12:31:39 AM
Comments = None
Page 60 of 214

Peak Area = 797
Run Date = 6/18/2014 1:12:34 AM
Comments = None
Page 61 of 214

0.00 7.00 14.00 21.00 28.01 35.01
259.868
280.025
300.181
320.338
340.494
360.651
MvSignal
Time(min)
Page 62 of 214

UDBC3p3-2
Mn = 443
Mp = 450
Mw = 454
Mz = 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[logMW]
Page 63 of 214

UDBC3p3-2
2.42 2.53 2.63 2.73 2.83 2.93
0.00
0.20
0.40
0.60
0.80
1.00
CumulativeWf
Page 64 of 214

Peak Area = 9780
Run Date = 6/17/2014 10:28:47 PM
Comments = None
Page 65 of 214

Peak Area = 9804
Run Date = 6/17/2014 11:09:42 PM
Comments = None
Page 66 of 214

0.00 7.00 14.00 21.00 28.01 35.01
259.123
278.201
297.279
316.357
335.436
354.514
MvSignal
Time(min)
Page 67 of 214

UDBW3p3-2
Mn = 448
Mp = 454
Mw = 458
Mz = 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[logMW]
Page 68 of 214

UDBW3p3-2
2.42 2.53 2.63 2.73 2.83 2.93
0.00
0.20
0.40
0.60
0.80
1.00
CumulativeWf
Page 69 of 214

Peak Area = 9229
Run Date = 6/18/2014 12:31:39 AM
Comments = None
Page 70 of 214

Peak Area = 9271
Run Date = 6/18/2014 1:12:34 AM
Comments = None
Page 71 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 Score
MFG Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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

MFG Results
m/z Mass
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
2.36
-0.16
Ion Form.
C55 H100 Cl O9
C56 H101 O11
Best Match
C55 H100 O9
C55 H100 O9
Score
66.9
98.89
MFG Results
m/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 Results
m/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 Results
m/z
279.2335
Charge State
1
Abundance
48380.76
Score
97.15
Diff.
-1.8
Ion Form.
C18 H31 O2
MFG Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/z
279.2333
Charge State
1
Abundance
70716.88
Score
98.26
Diff.
-1.59
Ion Form.
C18 H31 O2
MFG Results
m/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 Results
m/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 Results
m/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 Results
m/z
1009.6747
1019.7062
Mass
974.707
974.7076
Page 91 of 214

MFG Results
m/z Mass
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
ESI
Diff.
-3.69
-0.94
Ion Form.
C57 H102 Cl O10
C58 H103 O12
Best Match
C57 H102 O10
C57 H102 O10
Score
83.9
98.08
MFG Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/z
363.1728
380.1998
Mass
362.1657
362.1659
Page 96 of 214

Score Diff. Ion Form.
MFG Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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 Results
m/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

File :C:msdchem1DATA2014Temp052814Corrected NamesJ8678_Jor
... di_UDB_Clear_B_py1.D
Operator : Courtney McGowan
Instrument : Instrument #1
Acquired : 21 May 2014 10:31 using AcqMethod PYMS.M
Sample 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.Ddata.ms
Page 114 of 214

** Search Report Page 1 of 1 **
Unknown: Scan 93 (0.788 min): J8678_Jordi_UDB_Clear_B_py1.Ddata.ms
Compound in Library Factor = 551
30 32 34 36 38 40 42 44 46 48 50
0
50
100
35
36
37
38
39 44
Hit 1 : Hydrogen chloride
ClH; 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 50
0
50
100
35
36
37
38
ClH
ClH; 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 50
0
50
100
35
36
37
38
ClH
Page 115 of 214

30 40 50 60 70 80 90
0
50
100
32
36 39
41 49
52
53 56 63 67
74 76
77
78
79
Hit 1 : Benzene
C6H6; MF: 961; RMF: 962; Prob 73.9%; CAS: 71-43-2; Lib: replib; ID: 9593.
30 40 50 60 70 80 90
0
50
100
39
40 43 49
52
53 63 74 76
77
78
79
Hit 2 : Benzene
C6H6; MF: 948; RMF: 950; Prob 73.9%; CAS: 71-43-2; Lib: mainlib; ID: 41198.
30 40 50 60 70 80 90
0
50
100
39
40 49
51
53
63 74 76
77
78
79
Page 116 of 214

Compound in Library Factor = -168
30 40 50 60 70 80 90 100 110 120
0
50
100
32
36
39
41
53
55
70
74 78 81
83
91
95
112
Hit 1 : Hexane, 2-methyl-4-methylene-
30 40 50 60 70 80 90 100 110 120
0
50
100
39
41
43
53
55
70
79
83
97
112
Hit 2 : Heptane, 3-methylene-
30 40 50 60 70 80 90 100 110 120
0
50
100
39
41
51
53
55
70
77
83
112
Page 117 of 214

30 40 50 60 70 80 90 100 110 120
0
50
100
32 36
39
41
53
55
70
74 79
83
91 97
112
Hit 1 : 5-Methyl-3-heptene
30 40 50 60 70 80 90 100 110 120
0
50
100
39
41
53
55
67 70
79
83
97
112
Hit 2 : 3-Heptene, 3-methyl-
30 40 50 60 70 80 90 100 110 120
0
50
100
39
41
43
53
55
67
70
79
83
97
112
Page 118 of 214

30 40 50 60 70 80 90 100 110 120
0
50
100
32
36
39
41
53
55
65
67
70
78 81
83
91 95
112
30 40 50 60 70 80 90 100 110 120
0
50
100
39
41
43
53
55
70
79
83
97
112
30 40 50 60 70 80 90 100 110 120
0
50
100
39
41
53
55
67
70
77 81
83
112
Page 119 of 214

30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
0
50
100
41
57
70
77
83
91
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 90 100 110 120 130 140 150 160 170 180 190 200 210 220
0
50
100
30
41
57
63
70
77 83
91
99
119
Cl
C8H17Cl; MF: 860; RMF: 871; Prob 53.6%; CAS: 123-04-6; Lib: replib; ID: 5898.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
0
50
100
30
43
57
63 70 77 83
91
99
105
119
148
Cl
Page 120 of 214

Unknown: Scan 228 (1.805 min): J8678_Jordi_UDB_Clear_B_py1.Ddata.ms (-222)
30 40 50 60 70 80 90 100 110 120 130
0
50
100
31
39
43
45
51
57
63
70
79
83
89
91 97
103 112
115
117
Hit 1 : Octanoic acid, 3-phenylpropyl ester
C17H26O2; MF: 639; RMF: 652; Prob 6.29%; CAS: 68141-25-3; Lib: mainlib; ID: 79760.
30 40 50 60 70 80 90 100 110 120 130
0
50
100
30
39
41
51
57
60 65 69 73 78 83 89
91
98
104
118
127
O
O
Hit 2 : Cyclohexanecarboxylic acid, 3-phenylpropyl ester
30 40 50 60 70 80 90 100 110 120 130
0
50
100
39
41
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 80 100 120 140 160 180 200 220 240 260 280
0
50
100
32
43
55
70
83
112
121
149
167
179 223 241
284
Hit 1 : Phthalic acid, butyl undecyl ester
C23H36O4; MF: 626; RMF: 690; Prob 18.9%; Lib: mainlib; ID: 109607.
40 60 80 100 120 140 160 180 200 220 240 260 280
0
50
100
41
57
697683 104
121 133
149
167 205
223
O
O
O
O
Hit 2 : Phthalic acid, 2-ethylhexyl hexyl ester
40 60 80 100 120 140 160 180 200 220 240 260 280
0
50
100
43 57 70
83 93 104 121 132
149
167 233
251
279
O
O
O
O
Page 122 of 214

40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
0
50
100
39
47
51
57
65
77
85 98 129 141
153
170 199
217
310
Hit 1 : Phosphorous acid, triphenyl ester
C18H15O3P; MF: 833; RMF: 850; Prob 94.6%; CAS: 101-02-0; Lib: mainlib; ID: 153159.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
0
50
100
39
47
51
65
77
84 93 115 127 140
153
170
189
199
217
233 246
310
P
O
O
O
C18H15O3P; MF: 813; RMF: 836; Prob 94.6%; CAS: 101-02-0; Lib: replib; ID: 25130.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
0
50
100
39 47
51
65
77
84
94
115 127 140
153
170 199
217
233 246
310
P
O
O
O
Page 123 of 214

30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
0
50
100
41
57
65
71
77
83
94
112
141
152 167
217
235
Hit 1 : Phosphite, (-)-menthyldiphenyl-
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
0
50
100
30
41
51
55
69 77
83
94
109
123
138
153 170 183 199
217
235
247
OO
P
O
Hit 2 : 4-[Acetyloxy-(2-pyridyl)methyl]-1,2-dihydro-2-oxoquinoline
C17H14N2O3; MF: 566; RMF: 639; Prob 10.3%; CAS: 93323-89-8; Lib: mainlib; ID: 160464.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
0
50
100
43 51 63
78 89 95 103 117 128 144 178 193 205 217
235
250
O
O
N
NH O
Page 124 of 214

40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
0
50
100
43
61
73
83
97
112
129
136
149
170183
239
257 366
Hit 1 : 1,1,1-Trifluoroheptadecen-2-one
C17H31F3O; MF: 582; RMF: 722; Prob 7.31%; CAS: 141022-99-3; Lib: mainlib; ID: 5688.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
0
50
100
43
57
69
83 97
111
125 139 153 177 196209 223
239
280 308
F
F
FO
Hit 2 : Hexadecanoic acid, 2,3-dihydroxypropyl ester
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
0
50
100
31
43
57
74
84
98
112
134
143 171 185 199
213
239
256
270 299
312
O
O
OH
OH
Page 125 of 214

40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
0
50
100 43 61
73
83
97
110
135
149
170
183
227
239
269 295
323
366
Hit 1 : Palmitic acid vinyl ester
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
0
50
100
30
43
57
71
85
95
109
123
137 151 165 183 197 211 225
239
264
O
O
Hit 2 : Hexadecanoic acid, 1-(1-methylethyl)-1,2-ethanediyl ester
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
0
50
100
43
57
69
85 98
112
128
141
154 168 183 207 221
239
257 281294
325
343 366
O
O O
O
Page 126 of 214

40 60 80 100 120 140 160 180 200 220 240 260 280
0
50
100
32 43
57
71
76
83
93
113
132
149
167
279
Hit 1 : 1,2-Benzenedicarboxylic acid, diisooctyl ester
C24H38O4; MF: 904; RMF: 928; Prob 38.0%; CAS: 27554-26-3; Lib: replib; ID: 20061.
40 60 80 100 120 140 160 180 200 220 240 260 280
0
50
100
41
57
70
7683
93
104
121 132
149
167
279
O
O
O
O
Hit 2 : 1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester
40 60 80 100 120 140 160 180 200 220 240 260 280
0
50
100
30
43
57
71
7683
93
113
132
149
167
180 261
279
O
O
OHO
Page 127 of 214

40 60 80 100 120 140 160 180 200 220 240 260 280
0
50
100
41 55
70
77
93
112
121 132
149
167
261
279
Hit 1 : Terephthalic acid, 4-octyl octyl ester
40 60 80 100 120 140 160 180 200 220 240 260 280
0
50
100
41 55
70 83 104
112
121
132
149
167
176
261
279
O
O
O
O
Hit 2 : Terephthalic acid, di(4-octyl) ester
40 60 80 100 120 140 160 180 200 220 240 260 280
0
50
100
41 56 70 83 104
112
121 132
149
167
261
279
O
O
O
O
Page 128 of 214

40 60 80 100 120 140 160 180 200 220 240 260 280
0
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) ester
40 60 80 100 120 140 160 180 200 220 240 260 280
0
50
100
41
57
70
83
93
104
112
121
132
149
167
180
261
279
O
O
O
O
Hit 2 : Terephthalic acid, 2-ethylhexyl octyl ester
40 60 80 100 120 140 160 180 200 220 240 260 280
0
50
100
41
57
70
83
93
104
112
121
132
149 167
180
261
279
O
O
O
O
Page 129 of 214

40 60 80 100 120 140 160 180 200 220 240 260 280
0
50
100
41 50
55
68
76
81
95
110
132
149
207
261
277
Hit 1 : Terephthalic acid, di(2-ethylcyclohexyl) ester
40 60 80 100 120 140 160 180 200 220 240 260 280
0
50
100
41 55
69
76
81
95
104
110
121
132
149
167
208
259
277
O
O
O
O
Hit 2 : Terephthalic acid, 2-cyclohexylethyl octyl ester
40 60 80 100 120 140 160 180 200 220 240 260 280
0
50
100
41
55
67
81
95 104
110
121
132
149
167
193
261
279
O
O
O
O
Page 130 of 214

40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
0
50
100
30
41
57
70
76
83
104
112
121
132
149
167
179 204217
261
279
291304 318 333 361
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
0
50
100
41
57
70
83
93
104
112
121
149
167
180
261
279
291304 361
O
O
O
O
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
0
50
100
41
57
70
83
93
104
112
121
149 167
180
261
279
291
O
O
O
O
Page 131 of 214

... di_UDB_Clear_B_py2.D
Sample 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.Ddata.ms
Page 132 of 214

30 35 40 45 50 55 60
0
50
100
30
31 32 36
37
38
39
40
41
42
43
44
45 46
Hit 1 : Propane
30 35 40 45 50 55 60
0
50
100
30 36 37 38
39
40
41
42
43
44
45
Hit 2 : Propane
30 35 40 45 50 55 60
0
50
100
30 36 37 38
39
40
41
42
43
44
45
Page 133 of 214

30 40 50 60 70 80 90
0
50
100
30 32
38
39
40
41
42
43
44
50
52
53
55
56
58
59 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 90
0
50
100
38
39
40
41
42
43
51 53
55
56
57 64 66 68 82
N
C
30 40 50 60 70 80 90
0
50
100
30
38
39
40
41
42
43
44 52
54
55
56
57 64 66 68 75 80 82
N
C
Page 134 of 214

30 35 40 45 50 55 60 65 70 75 80
0
50
100
30 32
38
39
40
41
42
43
44 51
53
55
57
58 61 63 65 67 69
70
72
Hit 1 : Cyclopropane, ethyl-
30 35 40 45 50 55 60 65 70 75 80
0
50
100
31 33
38
39
40
41
42
43 51 53
55
56 63 65 67 69
70
71
Hit 2 : Cyclobutane, methyl-
30 35 40 45 50 55 60 65 70 75 80
0
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 90 100
0
50
100
30 32 38
39
40
41
43
44 47
51
53
55
56
57
58 63 65
67
69
71 73
75
77 79 82
84
86
87 93
Hit 1 : Hexane, 2-chloro-
30 40 50 60 70 80 90 100
0
50
100
30 36 38
39
40
41
42
44 49 51 53
55
56
57
58
63
65 68
69
70 75 77 79 83
84
85
Cl
Hit 2 : 1-Hexene
30 40 50 60 70 80 90 100
0
50
100
30 38
39
40
41
42
43
44 51
53
55
56
57
63 65 67
69
70 74 77 79 81 83
84
85
Page 136 of 214

30 40 50 60 70 80 90 100
0
50
100
32 38
39
40
41
42
44 49
51
53 55
57 63
65
67
68
70
74 76
77
78
80
82
84 86
Hit 1 : 3-Heptyn-1-ol
C7H12O; MF: 744; RMF: 761; Prob 8.52%; CAS: 14916-79-1; Lib: replib; ID: 7147.
30 40 50 60 70 80 90 100
0
50
100
31
32 38
39
40
41
43
51
53
54
56 63
65
67
69
77
78
79
80
82
84
91 97
OH
Hit 2 : 2,4-Hexadiene, (E,Z)-
30 40 50 60 70 80 90 100
0
50
100
38
39
40
41
42
51
53
55 63
65
67
68
74
77
79
80
81
82
83
Page 137 of 214

30 40 50 60 70 80 90 100 110
0
50
100
32
37
39
40
41
42
43
44
46
51
53
55
57
58 6365
67
69
70
71
7274
79
81
82 85 9193
96
98
100
Hit 1 : Hexane, 3-methyl-
30 40 50 60 70 80 90 100 110
0
50
100
30
39
41
42
43
44 5153
55
56
57
58 67
70
72 85 100
Hit 2 : Heptane
30 40 50 60 70 80 90 100 110
0
50
100
30
39
40
41
42
43
44 5153
55
56
57
58 6365 69
70
71
72 85
100
Page 138 of 214

30 40 50 60 70 80 90 100 110 120
0
50
100
32
39
45
51 55
65
70 74
79
83 86 89
91
96 112
Hit 1 : 1,3,5-Cycloheptatriene
30 40 50 60 70 80 90 100 110 120
0
50
100
39
45
51 63
65
74 77 86 89
91
Hit 2 : Toluene
30 40 50 60 70 80 90 100 110 120
0
50
100
39
45
51
65
74 77 86
89
91
Page 139 of 214

30 40 50 60 70 80 90 100 110 120
0
50
100
32
37
39
41
43
53
55
57
67
70
83
85
89
91
95 110
112
114
Hit 1 : Hexane, 3-ethyl-
30 40 50 60 70 80 90 100 110 120
0
50
100
39
41
43
53
57
70
84
114
Hit 2 : 1-Octene
30 40 50 60 70 80 90 100 110 120
0
50
100
30
39
41
43 55
70
77
83
91 97
112
Page 140 of 214

30 40 50 60 70 80 90 100 110 120
0
50
100
32
39
43
51 55
65
70 74
77
81 89
91
93
95
106
108
112
Hit 1 : Ethylbenzene
30 40 50 60 70 80 90 100 110 120
0
50
100
39
51 65
74
77
89
91
106
Hit 2 : p-Xylene
30 40 50 60 70 80 90 100 110 120
0
50
100
39
41
51
65
74
77
86 89
91
103
106
Page 141 of 214

30 40 50 60 70 80 90 100 110 120 130
0
50
100
32
39
43
51
57
65
69 74
77
81 85 89
91
98
103
106
124
Hit 1 : p-Xylene
30 40 50 60 70 80 90 100 110 120 130
0
50
100
39
41
51
65
74
77
86 89
91
103
106
Hit 2 : o-Xylene
30 40 50 60 70 80 90 100 110 120 130
0
50
100
39
43
51 65
74
77
86 89
91
98
103
106
Page 142 of 214

30 40 50 60 70 80 90 100 110 120 130 140
0
50
100
32
39
41
43
53
57
65
67
70
77
85
89
91
93 97 106 126
Hit 1 : 1-Nonene
30 40 50 60 70 80 90 100 110 120 130 140
0
50
100
30
39
41
43
56
65
67
69
83
97
111
126
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 90 100 110 120 130 140
0
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 90 100 110 120 130 140 150
0
50
100
32 39
43 51 55 65
69 75
77
81 85
91
97
105
120
138
Hit 1 : Benzene, 1-ethyl-3-methyl-
30 40 50 60 70 80 90 100 110 120 130 140 150
0
50
100
39
43
51 59 65
69 74
77 91
105
120
Hit 2 : Benzene, 1-ethyl-4-methyl-
30 40 50 60 70 80 90 100 110 120 130 140 150
0
50
100
39 51
59
65
74
77
8689
91
105
115
120
Page 144 of 214

30 40 50 60 70 80 90 100 110 120 130 140 150
0
50
100
32
39 43
51
57
63 6770
74
77 81 85
89
91
95
105
117
134 140
Hit 1 : Phenprobamate
C10H13NO2; MF: 764; RMF: 777; Prob 16.0%; CAS: 673-31-4; Lib: mainlib; ID: 79741.
30 40 50 60 70 80 90 100 110 120 130 140 150
0
50
100
31
39
43 51
55 63
65
69
77
89
91
97
103
109
118
127
136
O
NH2O
Hit 2 : Benzene, 1-propenyl-
30 40 50 60 70 80 90 100 110 120 130 140 150
0
50
100
31
39
41
51
58
63
69 74
77
83
89
91
103
117
Page 145 of 214

30 40 50 60 70 80 90 100 110 120 130 140 150 160
0
50
100
32
39
43
51
55
63
67
77
81 89
91
95
105
117
132
148
Hit 1 : 2,4-Dimethylstyrene
30 40 50 60 70 80 90 100 110 120 130 140 150 160
0
50
100
39
41
51
58
63
74
77
89
91
105
117
132
Hit 2 : Benzene, 1-methyl-4-(2-propenyl)-
30 40 50 60 70 80 90 100 110 120 130 140 150 160
0
50
100
32
39
41
51
53 58
65
74
77
79 89
91
105
117
132
Page 146 of 214

30 40 50 60 70 80 90 100 110 120 130 140 150 160
0
50
100
32
39
43 51 55 65
69
77
81 89
91
105
119
129
148
Hit 1 : 7-Methyl-1,2,3,5,8,8a-hexahydronaphthalene
30 40 50 60 70 80 90 100 110 120 130 140 150 160
0
50
100
41
53
58 63
65
69
79
89
91 105
115
119
133
148
Hit 2 : Tricyclo[4.2.1.1(2,5)]deca-3,7-dien-9-one, 10-hydroxy-10-methyl-, stereoisomer
30 40 50 60 70 80 90 100 110 120 130 140 150 160
0
50
100
31
39
43
45
51 55
57
65
69
77
81
91
95
105
115
119
129
133
148
158
O
OH
Page 147 of 214

30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
0
50
100
32
39 43 51 57 63 71 77 81
91
97
105
115
129
142
160
Hit 1 : Benzocycloheptatriene
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
0
50
100
39
43
51
58
63
71 75 89
94 102
115
129
141
Hit 2 : 1H-Indene, 1-ethylidene-
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170
0
50
100
39 50 57
63 71
75
89
115
141
Page 148 of 214

... di_UDB_White_B_py1.D
Sample 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.Ddata.ms
Page 149 of 214

Unknown: Scan 95 (0.803 min): J8678_Jordi_UDB_White_B_py1.Ddata.ms
30 32 34 36 38 40 42 44 46 48 50
0
50
100
35
36
37
38
39 41 42 44
ClH; MF: 914; RMF: 917; Prob 99.0%; CAS: 7647-01-0; Lib: mainlib; ID: 1496.
30 32 34 36 38 40 42 44 46 48 50
0
50
100
35
36
37
38
ClH
ClH; MF: 861; RMF: 864; Prob 99.0%; CAS: 7647-01-0; Lib: replib; ID: 634.
30 32 34 36 38 40 42 44 46 48 50
0
50
100
35
36
37
38
ClH
Page 150 of 214

30 40 50 60 70 80 90
0
50
100
32 36
39
41 49
52
53 63 67
74 76
77
78
79
Hit 1 : Benzene
30 40 50 60 70 80 90
0
50
100
39
40 43 49
52
53 63 74 76
77
78
79
Hit 2 : Benzene
30 40 50 60 70 80 90
0
50
100
39
40 49
51
53
63 74 76
77
78
79
Page 151 of 214

30 40 50 60 70 80 90 100 110 120
0
50
100
32
36
39
43
51
55
65 69
74
78 83
86 89
91
96
112
Hit 1 : 1,3,5-Cycloheptatriene
30 40 50 60 70 80 90 100 110 120
0
50
100
39
45
51 63
65
74 77 86 89
91
Hit 2 : Toluene
30 40 50 60 70 80 90 100 110 120
0
50
100
39
41 45 51
65
74 77 86
91
Page 152 of 214

30 40 50 60 70 80 90 100 110 120
0
50
100
32
36
39
41
53
55
70
78 81
83
89
91
95
112
30 40 50 60 70 80 90 100 110 120
0
50
100
39
41
43
53
55
70
79
83
97
112
Hit 2 : Heptane, 3-methylene-
30 40 50 60 70 80 90 100 110 120
0
50
100
39
41
53
55
70
79
83
112
Page 153 of 214

30 40 50 60 70 80 90 100 110 120
0
50
100
32
36
39
41
53
55
70
74 79
83
91 95
112
Hit 1 : 5-Methyl-3-heptene
30 40 50 60 70 80 90 100 110 120
0
50
100
39
41
53
55
67 70
79
83
97
112
30 40 50 60 70 80 90 100 110 120
0
50
100
39
41
43
53
55
67
70
79
83
97
112
Page 154 of 214

30 40 50 60 70 80 90 100 110 120
0
50
100
32
36
39
41
53
55
65
67
70
77 81
83
91 95
112
30 40 50 60 70 80 90 100 110 120
0
50
100
39
41
43
53
55
70
79
83
97
112
Hit 2 : 3-Octene, (Z)-
30 40 50 60 70 80 90 100 110 120
0
50
100
30
39
41
53
55
65
67
70
81
83
91 97
112
Page 155 of 214

30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
0
50
100
3641
57
70 79 91
99
105 119 207
C8H17Cl; MF: 752; RMF: 789; Prob 35.5%; CAS: 123-04-6; Lib: mainlib; ID: 21205.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
0
50
100
30
41
57
63
70
77 83
91
99
119
Cl
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
0
50
100
30
43
57
63 70 77 83
91
99
105
119
148
Cl
Page 156 of 214

Unknown: Scan 230 (1.820 min): J8678_Jordi_UDB_White_B_py1.Ddata.ms (-223)
30 40 50 60 70 80 90 100 110 120 130
0
50
100
32 36
39
41
43
51
55
57
67
69
77
84 89
91
95 98 103
115
117
Hit 1 : Benzene, 1-ethenyl-4-methyl-
30 40 50 60 70 80 90 100 110 120 130
0
50
100
39
41
51
57
63
74
77 89
91
103
113
115
117
Hit 2 : Benzene, 1-propenyl-
30 40 50 60 70 80 90 100 110 120 130
0
50
100
31
39
41
51
58
63
69 74
77
83
89
91
103
105 109
115
117
Page 157 of 214

30 40 50 60 70 80 90 100 110 120 130 140 150 160
0
50
100
32 41 51
56
64
75 92 102
116
128
148
Hit 1 : 1H-Indene, 1-methylene-
30 40 50 60 70 80 90 100 110 120 130 140 150 160
0
50
100
39
51
63
75
87
102
128
Hit 2 : Naphthalene
30 40 50 60 70 80 90 100 110 120 130 140 150 160
0
50
100
39
51 63 75 87
102
113
128
Page 158 of 214

30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
0
50
100
32
39
41
51
55
60
65
67
70
73
76
83
93
97 105
112
115
121 129
149
167
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
0
50
100
41 55
57
70
83
93 104
112
122
149
167
O
O
OHO
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180
0
50
100
31
39
41
45 50
55
60
65
70
76
83 93
97
105
112 121
129
149
162
167
179
O
O
OHO
Page 159 of 214

40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
0
50
100
32
41
51
55
70
77
83 93
112
140
153
170 199
217
310
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
0
50
100
39
47
51
65
77
84 93 115 127 140
153
170
189
199
217
233 246
310
P
O
O
O
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320
0
50
100
39
47
51
65
77
83
94
115 127 140
153
170
183
199
217
233
310
P
O
O
O
Page 160 of 214

30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
0
50
100
32
43
57
71
77
83
94
112 121
141
149 161 170 199
217
235
Hit 1 : Phosphite, (-)-menthyldiphenyl-
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
0
50
100
30
41
51
55
69 77
83
94
109
123
138
153 170 183 199
217
235
247
OO
P
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 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
0
50
100
39
51
59 66
77
92 104
121
142
164 179 196 209 219
235
N
N
NH2
N
N
Page 161 of 214

40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
0
50
100
39
44
51
56
65
73
77
94
115 141
170
215
233
326
Hit 1 : Triphenyl phosphate
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
0
50
100
39 51
65
77
94
100 115 141
170
187 202
215 233
249 289 307
326
O O
O
P
O
Hit 2 : Triphenyl phosphate
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340
0
50
100
39
51
65
77
94
115
141
170
187 202
215
233
249
261 289 307
326
O O
O
P
O
Page 162 of 214

40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
0
50
100
32
43
55
73 83
97
112
136149
170
183
239
257 323
366
Hit 1 : 1,1,1-Trifluoroheptadecen-2-one
C17H31F3O; MF: 571; RMF: 720; Prob 9.48%; CAS: 141022-99-3; Lib: mainlib; ID: 5688.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
0
50
100
43
57
69
83 97
111
125 139 153 177 196209 223
239
280 308
F
F
FO
Hit 2 : 9,9-Dimethoxybicyclo[3.3.1]nona-2,4-dione
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
0
50
100
43 57
69
83
97
111
129
149
212
O O
O
O
Page 163 of 214

40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
0
50
100
43
55
61
73
83
97
110
135
149
171
183
215
239
366
Hit 1 : Palmitic acid vinyl ester
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
0
50
100
30
43
57
71
85
95
109
123
137 151 165 183 197 211 225
239
264
O
O
Hit 2 : Hexadecanoic acid, 4-nitrophenyl ester
C22H35NO4; MF: 517; RMF: 698; Prob 4.45%; CAS: 1492-30-4; Lib: mainlib; ID: 7134.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360 380
0
50
100
30
43
57
71
85
95
109
123
140
181
239
ON
O
O
O
Page 164 of 214

40 60 80 100 120 140 160 180 200 220 240 260 280
0
50
100
32
41
57
65
70
76
83
97
104
112
121
132
149
167
189
261
279
40 60 80 100 120 140 160 180 200 220 240 260 280
0
50
100
41
57
70
83
93
104
112
121
132
149
167
180
261
279
O
O
O
O
Hit 2 : Terephthalic acid, 4-octyl octyl ester
40 60 80 100 120 140 160 180 200 220 240 260 280
0
50
100
41 55
70 83 104
112
121
132
149
167
176
261
279
O
O
O
O
Page 165 of 214

40 60 80 100 120 140 160 180 200 220 240 260
0
50
100
41
55
58
68
76
81
95
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 80 100 120 140 160 180 200 220 240 260
0
50
100
31
41 55 69 81
95
110
123 135
149
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 80 100 120 140 160 180 200 220 240 260
0
50
100
41
55
68
82
95
110
123 135 149 161
178
O
HN
N
Page 166 of 214

40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
0
50
100
30
41
57
70
76
83
104
112
121
132
149
167
179 204217
261
279
291304 318 333 361
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
0
50
100
41
57
70
83
93
104
112
121
149
167
180
261
279
291304 361
O
O
O
O
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 360
0
50
100
41
57
70
83
93
104
112
121
149 167
180
261
279
291
O
O
O
O
Page 167 of 214

... di_UDB_White_B_py2.D
Sample 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.Ddata.ms
Page 168 of 214

30 35 40 45 50 55 60
0
50
100
30
31 32 36
37
38
39
40
41
42
43
44
45 46
Hit 1 : Propane
30 35 40 45 50 55 60
0
50
100
30 36 37 38
39
40
41
42
43
44
45
Hit 2 : Propane
30 35 40 45 50 55 60
0
50
100
30 36 37 38
39
40
41
42
43
44
45
Page 169 of 214

30 35 40 45 50 55 60 65 70
0
50
100
30 32 36
3738
39
40
41
42
43
44
4849
50 5354
55
56
5758
Hit 1 : 2-Butene
30 35 40 45 50 55 60 65 70
0
50
100
32
3738
39
40
41
42 49
50
52
53
54
55
56
57
30 35 40 45 50 55 60 65 70
0
50
100
3738
39
40
41
42
43
51 5354
55
56
57 64 66 68
N
C
Page 170 of 214

Polymer Deformulation of a Medical Device case study

Polymer Deformulation of a Medical Device case study

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