Properties of AZO/Ag/AZO Multilayer Thin Film Deposited on ...
Deformulate a Multilayer Film CASE STUDY Deformulate a ...CASE STUDY Deformulate a Multilayer Film...
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Deformulate a Multilayer Film
CASE STUDY Deformulate a Multilayer Film
PROBLEM The goal of this analysis was to deformulate a multilayer film sample. ANALYTICAL STRATEGY A variety of techniques were used including, Optical Microscopy, Scanning Electron Microscopy (SEM), Fourier Transform Infrared Spectroscopy (FTIR), Pyrolysis Gas Chromatography Mass Spectrometry (PYMS) and Liquid Chromatography Mass Spectrometry (LCMS). The microscopy techniques were used to examine the separate layers and measure the thickness of the layers. The remaining techniques were used to identify the polymer types and additives found in the sample. CONCLUSIONS Three layers were observed in which the major components observed were consistent with polyethylene and Nylon 6. A series of antioxidants and slip agents were also identified. Read the following report to see the full analysis.
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Final Report
Company Name Client Name
Date:
Released by: Dr. Mark Jordi
President Jordi Labs LLC
Report Number: J6604
Company Name Confidential
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Date Client Name P: xxx-xxx-xxx Company Name E: [email protected] Dear Client, Please find enclosed the test results for your sample described as:
1. Multilayer Film The following tests were performed:
1. Optical Microscopy (OM) 2. Scanning Electron Microscopy (SEM) 3. Fourier Transform Infrared Spectroscopy (FTIR) 4. Pyrolysis Gas Chromatography Mass Spectrometry (PYMS) 5. Liquid Chromatography Mass Spectrometry (LCMS)
Objective The goal of this analysis was to deformulate a multilayer film sample. Summary of Results Scanning Electron Microscopy (SEM) reveals that the film is formed from three layers. The first layer is a ~40µm perforated layer. A backing layer is attached to this which is also ~40µm thick. A final smooth layer is attached which is ~20 µm. Optical microscopy images can distinguish only two layers: one perforated layer and one smooth layer (Figure 1). The perforated layer can be easily separated from the smooth layer, which suggests the two layers were thermally welded together without an adhesive. The test results by Fourier Transform Infrared Spectroscopy (FTIR) and Pyrolysis Gas Chromatography Mass Spectrometry (PYMS) show two polymer types. The perforated and middle layers of the film are most consistent with polyethylene and the smooth backing layer
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of the film is most consistent with Nylon 6. A UV absorber, Tinuvin 328, is also detected by PYMS. LCMS analysis confirmed the identification of the smooth layer as nylon 6 and identified a series of additives including antioxidants and slip agents. The slip agents Ethylene bis(stearamide) and erucylamide were observed. The heat stabilized Irgafos 168 was also detected. 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. Optical Microscopy The sample was analyzed using optical microscopy in order to gain a general overview of the physical characteristics of the material. The film shows an array of elliptical features. These features appear to be holes through the top polymeric layer. The polymer extends outward from the edges of each ellipse. The holes do not extend through the sample. The opposite side is a smooth polymeric material. The perforations were approximately .725 mm in length.
Figure 1: Images of the ‘perforated’ side of the film.
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Figure 2: Image of the ‘smooth’ side (left) and a cross-sectional view (right) of the
multilayer film. When manipulated, the sample layers are found to require little force to separate the perforated layer from the smooth layer. Visual inspection showed no evidence of an adhesive between the layers. The perforated layer can be easily removed. The perforations were observed to extend completely through the top layer.
Figure 3: Image of separated layers.
SEM The sample was also analyzed by scanning electron microscopy. The sample was prepared by imbedding the film in an epoxy and then cross sectioning the material. The electron microscope allows for a large increase in resolution as compared to the optical microscope and also allows for identification of the elemental composition using x-ray spectroscopy. The collected micrographs show similar dimensions as compared to measurements made by optical microscopy. The sample shows a total of 3 layers, a ‘perforated’ layer, another similar solid layer, and a third thinner layer on the opposite surface.
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Figure 4 includes backscattered electron micrographs of the sample cross-section. In backscattered mode, the brightness of a particular spot on the sample is related to the average atomic number of the elements present in that region. Heavier elements create more backscattered electrons and therefore are brighter regions in the backscattered electron image.
Figure 4: Backscattered electron micrographs of the cross-section of the sample.
Energy dispersive x-ray spectroscopy was used in order to investigate the samples for any inorganics (fillers, pigments, etc.). The spectra collected show only carbon and oxygen in the sample. Additional metals are detected; however the x-ray dot maps constructed indicate that they are impurities in the epoxy used to mount the sample.
Epoxy Sample
Perforated Layer
Smooth Layer Epoxy
Sample
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Figure 5: Elemental dot maps for the low magnification image (left image in Figure 4).
Figure 6: Elemental dot maps for the high-magnification image (right image in Figure 4).
Increased O2
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If the elemental dot map for the high magnification image is closely examined, a slightly increased concentration of oxygen is observed in layer 3. This suggests that layer 3 is composed of a polymer containing oxygen. FTIR FTIR is a valuable polymer characterization tool which utilizes characteristic bond vibrations to probe the functional groups present in a sample. Collection of an FTIR spectrum can be used for identification of the bulk sample component. FTIR is generally limited to sample components which are present at approximately 5% or higher. It is generally not preferred for complex mixture. The FTIR spectra collected from each of the sample layers was compared with a database of approximately 20,000 spectra of polymers and additives. This methodology treats the FTIR spectra collected as a fingerprint for a particular polymer or additive. Two compounds having the same FTIR spectra are in most cases comprised of the same bulk material. In the case that a suitable match cannot be found, the chemical data (functional groups) can be used in conjunction with other methods (such as PYMS) to reach confident identification. The perforated layer and the front side of the smooth layer show FTIR spectra most consistent with polyethylene. The spectrum of polyethylene is relatively simple, containing only a few peaks. The peaks observed are tablulated in Table 1 and represent the -CH stretching, -CH2 bending, and -CH2 rocking vibration modes. A comparison of the spectrum with our reference database of over 23,000 compounds produced a best match of ROCK F T WAX which has the same repeat unit as polyethylene.
Table 1 FTIR identification of the ‘perforated’ layer of the sample
IR Frequency (cm-1) Functional Group 2918 CH2 asymmetrical stretching 2850 CH2 symmetrical stretching 1466 CH2 scissoring 720 CH2 rocking
The backside of the smooth layer shows an FTIR spectrum most consistent with Nylon 6 (polycaprolactam). Polyamides show characteristic bands near 3200 cm-1 (NH stretch), 1540 and 1635 cm-1 (Amide I & II bands). A comparison of the spectrum with our reference database of over 23,000 compounds produced a best match of BLUE C NYLON 10V*UNMODIFIED NYLON 6/6. Nylon 6,6 and Nylon 6 have very similar spectra. PYMS was used to make a more definitive identification.
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Table 2 FTIR identification of the ‘smooth’ layer of the sample
IR Frequency (cm-1) Functional Group 3300 NH stretching 2918 CH2 asymmetrical stretching 2850 CH2 symmetrical stretching 1635 C=O stretching Amide I 1541 NH bending Amide II 1466 CH2 scissoring 1412 CN stretching 720 CH2 rocking
PYMS Analysis by PY-GCMS was conducted using a double shot technique. The double shot experiment consists of heating the 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. Results The PYMS data collected is well correlated with the FTIR data. The PYMS 1st pass chromatogram is characterized by a relatively intense peak identified as caprolactam (Nylon 6 monomer). The caprolactam dimer is also observed. In addition, the common polymer additive, Tinuvin 328, is detected. TINUVIN 328 is a UV absorber of the hydroxyphenylbenzotriazole class designed for coatings. Because of its extended UV absorption, TINUVIN 328 provides efficient protection to coatings and light sensitive substrates.
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Figure 7: PYMS 1st pass chromatogram collected from the sample.
The PYMS second pass chromatogram shows a large number of peaks with the pattern characteristic of a series of linear alkanes. The mass spectra observed are all consistent with various, mostly linear, alkane fragments. This is the typical behavior of polyethylene. The polyethylene fragments dominated the chromatogram of the both the 1st and 2nd heating passes. This suggests that polyethylene is the majority of the material. No evidence of an adhesive was observed in the data collected.
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Figure 8: PYMS 2nd pass chromatogram collected from the sample. 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.
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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 Chromatograms (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. Molecular Formula Generation (MFG) was used to identify the best matching elemental composition for the unknown unique components. It is generally observed that, as the mass increases, the number of potential elemental formulas of matching mass increases exponentially. Molecular Formula Generation (MFG) was used to identify the best matching elemental composition for the unknown unique components. It is generally observed that, as the mass increases, the number of potential elemental formulas of matching mass increases exponentially. Sample preparation: A 200 mg portion of the sample (all three layers included) was extracted for LCMS analysis. The extract was filtered prior to injection. This extraction procedure is generally able to extract most small molecule polymer additives and contaminants. Results: The sample was analyzed in positive mode. Positive mode will show compounds which are able to form adducts that can carry a positive charge. Common adducts observed in positive mode include [M+H]+, [M+NH4]+, and [M+Na]+. The positive mode chromatogram collected is shown in Figure 9. Various nylon 6 oligomers and additives including antioxidants and slip agents were found in the sample. The summary of LCMS identification results in positive mode is listed in Table 3.
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Figure 9: The LCMS base peak chromatogram (BPC) of the sample Multilayer Film in positive mode.
Table 3
Summary of LCMS Identification Results In Positive Mode
Best Match RT (min) m/z Species Calculated
m/z
Tricaprolactam C18H33N3O3
5.545 340.2602 [M+H]+ 240.2595
Dow Ecosurf 2A1 Component
C4-PPG5-PEG2-OH C23H48O8
6.274 453.3441 [M+H]+ 453.3422
Pentacaprolactam C30H55N5O5
6.832 566.4285 [M+H]+ 566.4276
Dioctylamine C16H35N 7.067 242.2842 [M+H]+ 242.2842
Hexacaprolactam C36H66N6O6
7.221 679.5120 [M+H]+ 679.5117
Heptacaprolactam C42H77N7O7
7.472 396.8024 [M+2H]2+ 396.8018 792.5950 [M+H]+ 792.5957
(Oxidized BHEB) C16H24O
10.654 233.1900 [M+H]+ 233.1900
Erucylamide 12.638 338.3416 [M+H]+ 338.3417
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Table 3 Summary of LCMS Identification Results In Positive Mode
Best Match RT (min) m/z Species Calculated
m/z
C22H43NO
Ethylene bis(stearamide) C38H76N2O2
13.092 593.5983 [M+H]+ 593.5980
Ethylene bis (nonadecylamide)
C40H80N2O2 13.222 621.6297 [M+H]+ 621.6293
Oxidized Irgafos 168 C42H63O4P 13.383 663.4545 [M+H]+ 663.4537
C36H64N8O6 13.618 705.5011 [M+H]+ 705.5022 Irgafos 168 C42H63O3P 13.383 647.4583 [M+H]+ 647.4588
Analysis Conditions Experimental conditions are provided here. 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.
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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 Mark Jordi Kevin Rowland, M.S. Mark Jordi, Ph. D. Senior Chemist President Jordi Labs LLC Jordi Labs LLC
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Appendix
• Pages 16 - 36 FTIR Data • Pages 37 - 132 PYMS Data • Pages 133 - 147 LCMS Data
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FTIR Data
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Copr. © 1980, 1981-1993 Sadtler. All Rights Reserved.
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OL #1346; BLUE C NYLON 10V*UNMODIFIED NYLON 6/6
Copr. © 1980, 1981-1993 Sadtler. All Rights Reserved.
Name(s): BLUE C NYLON 10V*UNMODIFIED NYLON 6/6Source Of Sample: MONSANTO POLYMER PRODUCTS COMPANYTechnique: FILM (CAST FROM FORMIC ACID)Classification: Polymers: POLYAMIDES
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OL #1346; BLUE C NYLON 10V*UNMODIFIED NYLON 6/6
Copr. © 1980, 1981-1993 Sadtler. All Rights Reserved.
Name(s): BLUE C NYLON 10V*UNMODIFIED NYLON 6/6Source Of Sample: MONSANTO POLYMER PRODUCTS COMPANYTechnique: FILM (CAST FROM FORMIC ACID)Classification: Polymers: POLYAMIDES
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Index HQI Chemical Name Spectrum
OL #1375 681.78 BCI NYLON 1107-P40*NYLON 11, PLASTICIZED
QF #424 668.76 N^2,N^6-DIBENZOYL-DL-LYSINE
OL #1370 666.69 ULTRAMID S3 NYLON 6/10*POLYMERIC HEXAM...
OL #1368 661.21 BCI NYLON LX-3250*POLYHEXAMETHYLENE AD...
CL #1975 659.76 CARTARETIN F-8 CATIONIC
Z777 #202 659.29 PT24.7501 NYLON 6,12 GRILON CR9
CL #1974 658.48 CARTARETIN F-4 CATIONIC
Z777 #191 654.61 PT20.4102 POLYAMIDE 6 BEETLE
Z777 #199 654.61 PT22.5601 POLYAMIDE 6,6 BEETLE
OL #1395 653.95 COMER-7*POLYAMIDE/ESTER RESIN
Z777 #148 652.01 PP82.26801.NYLON 4/6 STANYL
CL #289 648.66 CASCOLOID ST-56 NONIONIC*CASEIN DERIVE...
OL #1354 647.38 NYLON 4*A POLYMER OF 2-PYRROLIDONE
AS #104 647.30 ZETOL
OL #1355 646.81 DURETHAN BK 31 F*NYLON 6(EPSILON-CAPRO...
Z777 #43 645.98 PP22.5602 NYLON 6,6 MARANYL@ @
OL #1358 643.95 NYPEL 2314*NYLON TYPE 6
OL #1363 642.09 ULTRAMID A3HG5*NYLON TYPE 6/6
Z777 #44 641.80 PP22.6701 NYLON 6,6 ZYTELLON P0%CCLTF=
OL #1346 641.70 BLUE C NYLON 10V*UNMODIFIED NYLON 6/6
Z777 #190 640.50 PT20.4101 NYLON 6 DURETHAN B
Z777 #204 639.01 PT26.8101 POLYAMIDE 11 RILSAN
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Index HQI Chemical Name Spectrum
OM #1117 637.90 CARTARETIN F-23
OM #1185 637.43 AMBERLITE IRA-60
AS #103 636.72 ZETEN
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608
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Copr. © 1980, 1981-1993 Sadtler. All Rights Reserved.
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RC #142; ROCK F T WAX
Copr. © 1980, 1981-1993 Sadtler. All Rights Reserved.
Name(s): ROCK F T WAXMelting Point: 98.8889Comments: Physical Description: WHITE WAX
Chemical Description: ROCK F T WAXSource Of Sample: INTERNATIONAL WAX REFINING COMPANY, INC., VALLEY STREAM, NEW YORKTechnique: MELT (CRYSTALLINE PHASE)Use: VERY HARD WITH PENETRATION VALUE CLOSE TO CARNAUBA WAXClassification: Rubber Chemicals: ANTIOXIDANT
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Index HQI Chemical Name Spectrum
AS #1858 753.83 DAF 618 FILM FORMULATED WITH AN ADHESI...
AS #930 751.79 LIQUI WAX
OL #63 747.49 BAYLON V22H764*LOW DENSITY POLYETHYLENE
OL #4 747.39 PARVAN 4550, F.N. 3519*REFINED PARAFFI...
OM #46 737.64 PETROLITE C-4040
OL #33 730.88 POLY EM 12*ANIONIC POLYETHYLENE EMULSION
RC #142 729.51 ROCK F T WAX
CL #380 726.70 AMMONYX 2200 CATIONIC*DITALLOW DIMETHY...
PL #1491 725.83 EPOLENE C-13 : HIGH MOLECULAR WEIGHT P...
OL #47 724.91 POLY EM 40*PH STABLE ANIONIC POLYETHYL...
OL #29 719.54 RIGIDEX TYPE 50*HIGH DENSITY POLYETHYL...
RC #143 718.43 SUNOLITE 127
CL #454 716.82 BARLOX 18S BIODEGRADABLE*STEARYL DIMET...
AS #700 716.72 EASTOBOND A-39
PL #669 714.66 STANDAMUL STC-25 : STEARALKONIUM CHLORIDE
OM #13 710.08 HOSTALEN GK9050 HO
CL #356 709.69 LISSOLAMINE A CATIONIC*CETYL TRIMETHYL...
QF #97 709.55 HEPTACOSANE
OL #2 707.95 PARVAN 3150, F.N. 3502*REFINED PARAFFI...
SR #167 707.95 PARVAN 3150, F.N. 3502*REFINED PARAFFI...
SR #167 707.95 PARVAN 3150, F.N. 3502*REFINED PARAFFI...
SR #167 707.95 PARVAN 3150, F.N. 3502*REFINED PARAFFI...
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Index HQI Chemical Name Spectrum
OM #19 707.49 PETROTHENE NL 409-00
AS #1860 705.24 DAF 709 LOW MELT TEMPERATURE, LOW VISC...
PL #832 702.82 KEMAMINE Q-1902-C : DIMETHYL DIARACHID...
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Copr. © 1980, 1981-1993 Sadtler. All Rights Reserved.
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OL #1346; BLUE C NYLON 10V*UNMODIFIED NYLON 6/6
Copr. © 1980, 1981-1993 Sadtler. All Rights Reserved.
Name(s): BLUE C NYLON 10V*UNMODIFIED NYLON 6/6Source Of Sample: MONSANTO POLYMER PRODUCTS COMPANYTechnique: FILM (CAST FROM FORMIC ACID)Classification: Polymers: POLYAMIDES
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Index HQI Chemical Name Spectrum
OL #1368 765.42 BCI NYLON LX-3250*POLYHEXAMETHYLENE AD...
OL #1362 751.60 BCI NYLON LX-3314*POLYHEXAMETHYLENE AD...
OM #1099 730.11 CELANESE N-186
OL #1346 728.52 BLUE C NYLON 10V*UNMODIFIED NYLON 6/6
OL #1363 728.00 ULTRAMID A3HG5*NYLON TYPE 6/6
OL #1367 722.46 NYPEL 1714*NYLON 6, 6/6 ALLOY
OL #1358 718.73 NYPEL 2314*NYLON TYPE 6
OL #1366 705.04 MONOCAST NYLON 901 TYPE 6/6
OM #1059 699.86 ASHLENE 520
OL #1370 697.99 ULTRAMID S3 NYLON 6/10*POLYMERIC HEXAM...
OM #693 696.78 GILLINER 1109
OM #1078 695.44 ANTRON 24 (TYPE 815)(VERY BRIGHT LUSTER)
OM #1140 695.14 NY-80
OM #1042 693.09 AKULON S223-G7
OM #1137 692.25 RTP 283 TFE 13
Z777 #201 692.23 PT22.6702 NYLON 6,6 RESIN ZYTEL
OM #1058 686.80 ASHLENE 60M
Z777 #599 683.11 J6292 Arekema PEBAX 7233 Natural Lot# ...
Z777 #601 681.63 J6292 PEBAX 7233 Pantone 295C Lot# T10...
AS #1928 679.95 FUS-O-BOND N-00 POLYAMIDE HOT- MELT AD...
OL #1356 678.32 NYPEL 2315*NYLON TYPE 6
OM #1113 678.10 NYLATRON 1018
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Index HQI Chemical Name Spectrum
OM #1089 675.52 GRILAMID W7615
OM #1139 675.34 THERMOFIL N11-25NG-0945
Z777 #600 675.12 J6292 PEBAX 72D (7233) Lot# T106173
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Copr. © 1980, 1981-1993 Sadtler. All Rights Reserved.
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OL #1346; BLUE C NYLON 10V*UNMODIFIED NYLON 6/6
Copr. © 1980, 1981-1993 Sadtler. All Rights Reserved.
Name(s): BLUE C NYLON 10V*UNMODIFIED NYLON 6/6Source Of Sample: MONSANTO POLYMER PRODUCTS COMPANYTechnique: FILM (CAST FROM FORMIC ACID)Classification: Polymers: POLYAMIDES
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Index HQI Chemical Name Spectrum
OL #1368 729.89 BCI NYLON LX-3250*POLYHEXAMETHYLENE AD...
OL #1367 719.50 NYPEL 1714*NYLON 6, 6/6 ALLOY
OL #1358 714.03 NYPEL 2314*NYLON TYPE 6
OL #1363 712.12 ULTRAMID A3HG5*NYLON TYPE 6/6
OM #1099 708.35 CELANESE N-186
OL #1346 706.70 BLUE C NYLON 10V*UNMODIFIED NYLON 6/6
AS #1928 703.68 FUS-O-BOND N-00 POLYAMIDE HOT- MELT AD...
Z777 #599 702.77 J6292 Arekema PEBAX 7233 Natural Lot# ...
OL #1362 695.58 BCI NYLON LX-3314*POLYHEXAMETHYLENE AD...
Z777 #601 692.90 J6292 PEBAX 7233 Pantone 295C Lot# T10...
OM #693 691.33 GILLINER 1109
OL #1370 688.99 ULTRAMID S3 NYLON 6/10*POLYMERIC HEXAM...
OM #1140 680.17 NY-80
Z777 #600 678.75 J6292 PEBAX 72D (7233) Lot# T106173
OL #1366 675.74 MONOCAST NYLON 901 TYPE 6/6
OM #521 675.49 PEBAX 6312 MN 00
OM #1059 674.75 ASHLENE 520
OL #1356 673.48 NYPEL 2315*NYLON TYPE 6
OM #1139 671.93 THERMOFIL N11-25NG-0945
OM #1078 671.37 ANTRON 24 (TYPE 815)(VERY BRIGHT LUSTER)
OM #1153 671.04 NY-50
OM #1104 669.89 THERMOCOMP PC-1006
Page 35 of 147
Index HQI Chemical Name Spectrum
OM #1089 669.52 GRILAMID W7615
OM #1037 668.93 AKULON M138-H
OM #1137 664.42 RTP 283 TFE 13
Page 36 of 147
PYMS Data
Page 37 of 147
0 1 2 3 4 5 6 7 8 9 11 13 15 17 19 21 23 25 27 29 31 0 2 4 6 8
10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98
100 102 104
Min -->
[%] TIC: J6604_JORDI_LABS_MULTI-LAYER_FILM_2_EGA.D F.S.: 3223289
100 150 200 250 300 350 400 450 500 550 600 650 700C
Page 38 of 147
F-Search Results --- Chromatogram/Thermogram Comparison
Polymer / Additive Entry ID Start [C] Top [C] End [C] Qual [%] 1 Oxidized Polyethylene 445 477 513 97 2 Polyethylene, low density 457 509 533 96 3 Polyethylene HD 467 499 527 96 4 Polyethylene LD 445 492 520 96 5 Ethylene / Propylene Copolymer; 60% Ethylene 460 505 535 95 6 Polyethylene, high density 474 512 535 95 7 Polyethylene, oxidized, Acid number 16mg KOH/g 446 498 525 95 8 Ethylene / Ethyl Acrylate Copolymer; Ethyl Acrylate Content 18% (12.6-14.0min) 478 491 520 94 9 Ethylene / Ethyl Acrylate Copolymer; Ethyl Acrylate Content 18% (11.0-14min) 430 466 520 94 10 Ethylene / Acrylic Acid Copolymer; Acrylic Acid Content 15% (9.5-14.0min) 385 490 520 94 11 Ethylene / Acrylic Acid Copolymer; Acrylic Acid Content 15% (13.0-14.0min) 447 490 520 94 12 Ethylene / Methacrylic Acid Copolymer; Methacrylic Acid Content 12% (11.0-12.0min) 430 448 459 94 13 Ethylene/Acrylic Acid 400 490 535 93 14 Ethylene / Methacrylic Acid Copolymer; Methacrylic Acid Content 12% (11.0-13.7min) 430 448 512 92
Page 1 of 1
0 1 2 3 4 5 6 7 8 9 11 13 15 17 19 21 23 25 27 29 31 0
20
40
60
80
100
Min -->
[%] Unknown Chromatogram/Thermogram of J6604_JORDI_LABS_MULTI-LAYER_FILM_2_EGA.D (11.003 to 14.008 min)+
0 1 2 3 4 5 6 7 8 9 11 13 15 17 19 21 23 25 27 29 31 0
20
40
60
80
100
Min -->
[%] Reference of Oxidized Polyethylene +
Page 39 of 147
F-Search Results --- Mass Spectrum Comparison
Polymer / Additive Entry ID Start [C] Top [C] End [C] Qual [%] 1 Oxidized Polyethylene 445 477 513 97 2 Polyethylene, low density 457 509 533 96 3 Polyethylene HD 467 499 527 96 4 Polyethylene LD 445 492 520 96 5 Ethylene / Propylene Copolymer; 60% Ethylene 460 505 535 95 6 Polyethylene, high density 474 512 535 95 7 Polyethylene, oxidized, Acid number 16mg KOH/g 446 498 525 95 8 Ethylene / Ethyl Acrylate Copolymer; Ethyl Acrylate Content 18% (12.6-14.0min) 478 491 520 94 9 Ethylene / Ethyl Acrylate Copolymer; Ethyl Acrylate Content 18% (11.0-14min) 430 466 520 94 10 Ethylene / Acrylic Acid Copolymer; Acrylic Acid Content 15% (9.5-14.0min) 385 490 520 94 11 Ethylene / Acrylic Acid Copolymer; Acrylic Acid Content 15% (13.0-14.0min) 447 490 520 94 12 Ethylene / Methacrylic Acid Copolymer; Methacrylic Acid Content 12% (11.0-12.0min) 430 448 459 94 13 Ethylene/Acrylic Acid 400 490 535 93 14 Ethylene / Methacrylic Acid Copolymer; Methacrylic Acid Content 12% (11.0-13.7min) 430 448 512 92
Page 1 of 1
10 60 110 160 210 260 310 360 410 460 0
20
40
60
80
100
m/z-->
[%] Unknown Mass Spectrum of J6604_JORDI_LABS_MULTI-LAYER_FILM_2_EGA.D (11.003 to 14.008 min)
29
41
55
69 83 97
111
125139 154 168 182 196208 224 238250 264 278 292 306 320 334 348 362 376 390 404 446
10 60 110 160 210 260 310 360 410 460 0
20
40
60
80
100
m/z-->
[%] Reference of Oxidized Polyethylene
29
43
57
6983
97
111
125139 153165 183 197 211222 239250 264 278 292 306 320 334 348 362 376 390 404 418 432 446
Page 40 of 147
F-Search Results --- Chromatogram/Thermogram Comparison
Polymer / Additive Entry ID Start [C] Top [C] End [C] Qual [%] 1 Nylon 6 [Poly(caprolactam)] 440 463 484 83 2 SP^2 #27 Cryoground Nylon 6 (Polycaprolactam) 430 466 490 80 3 SP^2 Nylon 6 [Poly(caprolactam)] Pellet 430 469 490 79 4 Brugglen C10 Cast Nylon catalyst 17-19% Sodiumcaprolactamate in caprolactam 400 410 415 79 5 Broggolen C10 Cast Nylon catalyst 17-19% Sodiumcaprolactamate in caprolactam 115 129 415 78 6 Bruggolen C10 Cast Nylon catalyst 115 129 166 77 7 Irganox 565 280 362 535 71 8 Ethylene / Methacrylic Acid Copolymer; Methacrylic Acid Content 12% (11.0-12.0min) 430 448 459 71 9 Nylon 6/12 [Poly(hexamethylene dodecanediamide)] 451 481 507 71 10 Ethylene / Ethyl Acrylate Copolymer; Ethyl Acrylate Content 18% (11.0-12.4min) 430 466 473 70 11 Ethylene / Ethyl Acrylate Copolymer; Ethyl Acrylate Content 18% (11.0-14min) 430 466 520 69 12 Nylon 12 [Poly(lauryllactam)] 445 487 512 69 13 Oxidized Polyethylene 445 477 513 67 14 Ethylene / Methacrylic Acid Copolymer; Methacrylic Acid Content 12% (11.0-13.7min) 430 448 512 67
Page 1 of 1
0 1 2 3 4 5 6 7 8 9 11 13 15 17 19 21 23 25 27 29 31 0
20
40
60
80
100
Min -->
[%] Unknown Chromatogram/Thermogram of J6604_JORDI_LABS_MULTI-LAYER_FILM_2_EGA.D (11.122 min)
+
0 1 2 3 4 5 6 7 8 9 11 13 15 17 19 21 23 25 27 29 31 0
20
40
60
80
100
Min -->
[%] Reference of Nylon 6 [Poly(caprolactam)] +
Page 41 of 147
F-Search Results --- Mass Spectrum Comparison
Polymer / Additive Entry ID Start [C] Top [C] End [C] Qual [%] 1 Nylon 6 [Poly(caprolactam)] 440 463 484 83 2 SP^2 #27 Cryoground Nylon 6 (Polycaprolactam) 430 466 490 80 3 SP^2 Nylon 6 [Poly(caprolactam)] Pellet 430 469 490 79 4 Brugglen C10 Cast Nylon catalyst 17-19% Sodiumcaprolactamate in caprolactam 400 410 415 79 5 Broggolen C10 Cast Nylon catalyst 17-19% Sodiumcaprolactamate in caprolactam 115 129 415 78 6 Bruggolen C10 Cast Nylon catalyst 115 129 166 77 7 Irganox 565 280 362 535 71 8 Ethylene / Methacrylic Acid Copolymer; Methacrylic Acid Content 12% (11.0-12.0min) 430 448 459 71 9 Nylon 6/12 [Poly(hexamethylene dodecanediamide)] 451 481 507 71 10 Ethylene / Ethyl Acrylate Copolymer; Ethyl Acrylate Content 18% (11.0-12.4min) 430 466 473 70 11 Ethylene / Ethyl Acrylate Copolymer; Ethyl Acrylate Content 18% (11.0-14min) 430 466 520 69 12 Nylon 12 [Poly(lauryllactam)] 445 487 512 69 13 Oxidized Polyethylene 445 477 513 67 14 Ethylene / Methacrylic Acid Copolymer; Methacrylic Acid Content 12% (11.0-13.7min) 430 448 512 67
Page 1 of 1
10 60 110 160 210 260 0
20
40
60
80
100
m/z-->
[%] Unknown Mass Spectrum of J6604_JORDI_LABS_MULTI-LAYER_FILM_2_EGA.D (11.122 min)
30
41
55
69
85
97
113
125 139 151 160 179 197 208 224 239
10 60 110 160 210 260 0
20
40
60
80
100
m/z-->
[%] Reference of Nylon 6 [Poly(caprolactam)]
30
41
55
6784 96
113
124 139 151 167 180 190 208 217 231 244 258
Page 42 of 147
File :C:\msdchem\1\DATA\2012\Temp\040512\J6604_Jordi_Labs_Multi-La... yer_Film_A_py1.DOperator : Mark JordiInstrument : Instrument #1Acquired : 9 Apr 2012 9:14 using AcqMethod PYMS.MSample Name: J6604 Jordi Labs Multi-Layer Film Misc Info : J6604 Jordi Labs Multi-Layer Film
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
700000
750000
800000
850000
900000
950000
1000000
1050000
1100000
1150000
1200000
1250000
1300000
1350000
1400000
1450000
1500000
1550000
Time-->
Abundance TIC: J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms
Page 43 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 79 (0.683 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.msCompound in Library Factor = -709
30 40 50 60 70 80 90 100 1100
50
100
30
32
3438
39
41
42
4344
4550 53
55
56
5759 62 65 69 72 77 81 8486 93 96
Hit 1 : Cyanic acid, 2-methylpropyl esterC5H9NO; MF: 756; RMF: 811; Prob 18.0%; CAS: 1768-25-8; Lib: mainlib; ID: 2242.
30 40 50 60 70 80 90 100 1100
50
100
30 38
39
41
42
43
44 50 53
55
56
58 70
84
85 99
O
N
Hit 2 : 2H-Pyran-2-one, tetrahydro-6,6-dimethyl-C7H12O2; MF: 748; RMF: 843; Prob 13.5%; CAS: 2610-95-9; Lib: mainlib; ID: 5443.
30 40 50 60 70 80 90 100 1100
50
100
38
39
41
42
43
455153
55
56
5759 69 85
O
O
Page 44 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 82 (0.706 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.msCompound in Library Factor = -825
30 40 50 60 70 80 90 100 1100
50
100
31
32
38
39
40
4142
43
44
4547
5153
55
5658
59 636567
70
7275 78 81 8486 9193 96 105
Hit 1 : Oxetane, 2-methyl-4-propyl-C7H14O; MF: 729; RMF: 736; Prob 9.65%; CAS: 7045-79-6; Lib: mainlib; ID: 2216.
30 40 50 60 70 80 90 100 1100
50
100
38
39
40
41
4243
4445
46 5153
55
56
5759
61 65
6769
70
72
73
74 7981
8285
86 9799
O
Hit 2 : Hydroperoxide, heptylC7H16O2; MF: 728; RMF: 743; Prob 9.28%; CAS: 764-81-8; Lib: mainlib; ID: 357.
30 40 50 60 70 80 90 100 1100
50
100
30
31
34 38
39
40
41
42
43
4447 51
54
55
5657
58 636570
73 79 83 86 97
OOH
Page 45 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 86 (0.736 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.msCompound in Library Factor = -509
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
32
41
53
56
67
69
79
84
88 94 98 155
Hit 1 : 2H-Pyran-2-one, tetrahydro-3,6-dimethyl-C7H12O2; MF: 800; RMF: 877; Prob 9.05%; CAS: 3720-22-7; Lib: replib; ID: 1405.
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
39
42
45 53
56
6769 84
99 113 128
O
O
Hit 2 : Hexane, 2-chloro-C6H13Cl; MF: 796; RMF: 849; Prob 7.65%; CAS: 638-28-8; Lib: replib; ID: 712.
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
30
39
41
53
56
63
69
77
84
Cl
Page 46 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 94 (0.796 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-91)Compound in Library Factor = -520
30 40 50 60 70 80 90 100 1100
50
100
31 38
39
40
41
42
43
45 5153
56
57
58
59 62 65 68
69
70
71
7274 81 8587
88
89 9698100
Hit 1 : Hexane, 3-methyl-C7H16; MF: 785; RMF: 888; Prob 24.6%; 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: 766; RMF: 877; Prob 11.9%; CAS: 142-82-5; Lib: replib; ID: 2155.
30 40 50 60 70 80 90 100 1100
50
100
39
41
42
43
4455
56
57
58
70
71
72 85
100
Page 47 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 103 (0.864 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.msCompound in Library Factor = -458
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
32
39
41
53
55
67 81
84
94 98 112 137 153
Hit 1 : CyclopentanoneC5H8O; MF: 778; RMF: 866; Prob 28.8%; CAS: 120-92-3; Lib: mainlib; ID: 17101.
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
30
39
41
53
55
61 67
84
O
Hit 2 : CyclopentanoneC5H8O; MF: 770; RMF: 845; Prob 28.8%; CAS: 120-92-3; Lib: replib; ID: 4118.
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
31
39
41
50
55
84
O
Page 48 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 107 (0.894 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-105)Compound in Library Factor = -331
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
31
41
55 70
83
97
112
211
Hit 1 : 2-OcteneC8H16; MF: 849; RMF: 880; Prob 9.58%; CAS: 111-67-1; Lib: replib; ID: 4194.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
30
41
55
70
83
97
112
Hit 2 : 2-Octene, (Z)-C8H16; MF: 837; RMF: 862; Prob 6.38%; CAS: 7642-04-8; Lib: replib; ID: 4208.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
30
41
55
70
77
83
97
112
Page 49 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 177 (1.421 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-173)Compound in Library Factor = -168
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
33
4156
70
75
83
97
111140 207
Hit 1 : 1-DeceneC10H20; MF: 885; RMF: 908; Prob 14.0%; CAS: 872-05-9; Lib: replib; ID: 896.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
30
41
55
70
83
91
97111
125 140
Hit 2 : 1-DeceneC10H20; MF: 866; RMF: 885; Prob 14.0%; CAS: 872-05-9; Lib: mainlib; ID: 20152.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
30
41
56
70
83
97
111125
140
Page 50 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 238 (1.881 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-235)Compound in Library Factor = -246
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
31
41
56
70
83
97
111
126 154207
Hit 1 : 1-UndecanolC11H24O; MF: 866; RMF: 893; Prob 4.71%; CAS: 112-42-5; Lib: mainlib; ID: 18199.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
31
41
5569
83
97
111 126154
OH
Hit 2 : 1-UndeceneC11H22; MF: 865; RMF: 888; Prob 4.52%; CAS: 821-95-4; Lib: replib; ID: 825.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
30
41
55
70
83
97
111 126139
154
Page 51 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 349 (2.717 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.msCompound in Library Factor = 316
30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
30
3239
42
53
55
59 65
67
72
85
91 98
113
122 127 137
Hit 1 : CaprolactamC6H11NO; MF: 922; RMF: 952; Prob 86.4%; CAS: 105-60-2; Lib: replib; ID: 413.
30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100 30
39
42
53
55
67
84
113NH
O
Hit 2 : CaprolactamC6H11NO; MF: 904; RMF: 915; Prob 86.4%; CAS: 105-60-2; Lib: replib; ID: 4436.
30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
30
39
42
53
55
6567
85
98
113
NH
O
Page 52 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 389 (3.019 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-384)Compound in Library Factor = -367
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 1900
50
100
32
39
41
43
51
55
57
60
67
69 83
94
97
105
111
126 137150
154 165 182
Hit 1 : CyclotridecaneC13H26; MF: 829; RMF: 887; Prob 9.61%; CAS: 295-02-3; Lib: mainlib; ID: 2603.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 1900
50
100 41
43
55
6983
97
111
125139 154 182
Hit 2 : 1-UndecanolC11H24O; MF: 821; RMF: 884; Prob 7.17%; CAS: 112-42-5; Lib: mainlib; ID: 18199.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 1900
50
100
31
41
43
51
5569
73
83
97
111 126154
OH
Page 53 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 468 (3.614 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-461)Compound in Library Factor = -297
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
32
41 55
6983
97
111
126 140 154 168 196 207
Hit 1 : 1-HexadeceneC16H32; MF: 879; RMF: 896; Prob 4.02%; CAS: 629-73-2; Lib: replib; ID: 885.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
30
4155
69 8397
111
125139 154 168 182 196
Hit 2 : n-Tridecan-1-olC13H28O; MF: 875; RMF: 907; Prob 3.40%; CAS: 112-70-9; Lib: mainlib; ID: 17267.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
31
41 55
6983
97
111
125139 154 182
OH
Page 54 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 552 (4.247 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-567)Compound in Library Factor = -190
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
32
43
57
71
85
99113 127 141 155 168 182 212
Hit 1 : PentadecaneC15H32; MF: 865; RMF: 897; Prob 26.6%; CAS: 629-62-9; Lib: replib; ID: 5523.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
43
57
7185
99113 127 141 155 168 182 212
Hit 2 : PentadecaneC15H32; MF: 832; RMF: 855; Prob 26.6%; CAS: 629-62-9; Lib: replib; ID: 5524.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
30
4357
71
85
99 113 127 141 155 169 183212
Page 55 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 601 (4.616 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-591)Compound in Library Factor = -988
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 1800
50
100
31 39
41
50
55
59 68 7377
8486 94
99
111129 137 145
155
173
Hit 1 : Butanamide, N-methyl-4-(methylthio)-2-(2,2-dimethylpropylidene)amino-C11H22N2OS; MF: 637; RMF: 640; Prob 46.1%; CAS: 97443-86-2; Lib: mainlib; ID: 128211.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 1800
50
100
30 3539
42 56
61
63 69 75 8286
99104
111
125
141 156
173
S
NNH
O
Hit 2 : 1-DimethylthexylsilyloxyheptaneC15H34OSi; MF: 607; RMF: 643; Prob 12.8%; Lib: mainlib; ID: 128278.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 1800
50
100
31 39
43
45
55
59 6973
75
84
87
8997 115
123 129 139 145159
173
Si O
Page 56 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 618 (4.744 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-613)Compound in Library Factor = -246
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 2300
50
10043
57
69 83
93
97
104
111
125140 154 168 196 224
Hit 1 : 1-HexadeceneC16H32; MF: 866; RMF: 884; Prob 6.50%; CAS: 629-73-2; Lib: mainlib; ID: 5641.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 2300
50
100
30
43
55
69 83
97
111
125139 154 168 182 196 224
Hit 2 : 1-HexadeceneC16H32; MF: 863; RMF: 870; Prob 6.50%; CAS: 629-73-2; Lib: replib; ID: 829.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 2300
50
100
30
41
55
6983
97
111
125 140 154 168 182 196 224
Page 57 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 625 (4.797 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-632)Compound in Library Factor = -331
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100
32
43
57
71
76
85
99104
113 126 141 162 207 226
Hit 1 : TetradecaneC14H30; MF: 844; RMF: 910; Prob 13.1%; CAS: 629-59-4; Lib: replib; ID: 5511.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100
32
43
57
71
85
99113 127 141 155 169 198
Hit 2 : NonadecaneC19H40; MF: 840; RMF: 907; Prob 11.1%; CAS: 629-92-5; Lib: replib; ID: 5533.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100
43
57
71
85
99113 127 141 155 169 183 197
Page 58 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 698 (5.347 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-692)Compound in Library Factor = -399
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 2300
50
100
31
4155 67 80
91
95108
123136
150
164
179
217
Hit 1 : 4-Pyrrolidin-1-yl-benzene-1,3-diolC10H13NO2; MF: 765; RMF: 771; Prob 52.5%; Lib: mainlib; ID: 132169.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 2300
50
100
3043 53 67 81 94 109
123
136
150
162
178
OH
OH
N
Hit 2 : Furan-2-carboxaldehyde, 5-(1-piperidyl)-C10H13NO2; MF: 722; RMF: 764; Prob 11.6%; CAS: 22868-60-6; Lib: mainlib; ID: 132584.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 2300
50
100
41
5566 80 94
110
122
138150
164
179
N OO
Page 59 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 705 (5.400 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-726)Compound in Library Factor = 391
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 2300
50
100
30
41 5569
84
96
112 125
137
151
165
180
191
208
217
Hit 1 : 2H-Azepin-2-one, hexahydro-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-C12H20N2O; MF: 881; RMF: 887; Prob 91.4%; CAS: 22993-71-1; Lib: mainlib; ID: 112495.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 2300
50
100
30
4155
62
6984
96
112 125
139
151
165
180
191
208
NO
N
Hit 2 : 2H-Cyclodeca[b]pyran, 3,4,5,6,7,8,9,10,11,12-decahydro-4-methyl-C14H24O; MF: 658; RMF: 661; Prob 0.91%; CAS: 74685-51-1; Lib: mainlib; ID: 122556.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 2300
50
100
31
41
55
67 81 95112 125 137
151
165
179
193
208
O
Page 60 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 758 (5.799 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-751)Compound in Library Factor = -1589
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
3043 50 57 69
76
8393
97
104
111132
140
149
162176
193
206
Hit 1 : 1,2,4-Benzenetricarboxylic acid, cyclic 1,2-anhydride, nonyl esterC18H22O5; MF: 553; RMF: 577; Prob 8.43%; CAS: 33975-30-3; Lib: replib; ID: 1668.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100 4355
63
69 75
83
91
97
103
126132
148
162
175
193O
O
O
O
O
Hit 2 : 1-Indolinecarboxaldehyde, 2-hydroxy-5-methoxy-C10H11NO3; MF: 550; RMF: 565; Prob 7.45%; CAS: 13303-70-3; Lib: mainlib; ID: 141854.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
43
5055
69
78
8187 95
109
122 136 149165
178
193
O
N
OH
O
Page 61 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 780 (5.965 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-773)Compound in Library Factor = -988
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
32
41
44
55
58
6972
8386
100
114
126 140
154
168
173 190 208
Hit 1 : Azacyclotridecan-2-oneC12H23NO; MF: 635; RMF: 679; Prob 30.7%; CAS: 947-04-6; Lib: replib; ID: 411.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100 30 41 55
60 69
73 86
100
112
126 140 154168
182
197
HH
HHHHH H
HH
HH
HH
HH
N HH
HHH
O
HH
Hit 2 : OleylamineC18H37N; MF: 603; RMF: 704; Prob 8.19%; CAS: 112-90-3; Lib: mainlib; ID: 1259.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100 30
41 5567
728186 95 114
123 140
154
168 182 196 210
H2N
Page 62 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 821 (6.274 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-815)Compound in Library Factor = -493
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
32
4355
69
83
94
97
111
125
140 154168 182 193 207
Hit 1 : 1-NonadeceneC19H38; MF: 837; RMF: 876; Prob 4.54%; CAS: 18435-45-5; Lib: replib; ID: 818.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100 4155
69 83 97
111
125139 153 168
Hit 2 : 1-HexadeceneC16H32; MF: 836; RMF: 862; Prob 4.36%; CAS: 629-73-2; Lib: replib; ID: 885.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
30
4155
69 8397
111
125139 154 168 182 196
Page 63 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 848 (6.478 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-869)Compound in Library Factor = -1275
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
32
41
55
67
76 83
95
115126 143 155
170
184
199
206
Hit 1 : 7,8,9,10-Tetrahydro-6(5H)-phenanthridinoneC13H13NO; MF: 535; RMF: 649; Prob 35.6%; CAS: 4514-04-9; Lib: replib; ID: 24274.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
4151
5963
77
8492
98
115
128 143 154
170
184199
ONH
Hit 2 : Furo[3,2-c]quinoline, 2,3-dihydro-2,4-dimethyl-C13H13NO; MF: 509; RMF: 529; Prob 10.7%; CAS: 1136-32-9; Lib: mainlib; ID: 145200.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
39
43
51 63 7784 92
100115
129
140
149
156 170
184
199
O
N
Page 64 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1000 (7.623 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-967)Compound in Library Factor = -399
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
31
41
55
69 83 97
114
126 140155 168 183
198
207226
263 281 355
Hit 1 : 1,8-Diazacyclotetradecane-2,9-dioneC12H22N2O2; MF: 769; RMF: 777; Prob 29.7%; CAS: 5776-79-4; Lib: mainlib; ID: 77439.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
30 41 55
6986
96
114
126 140155 168 183
198
208
226
NH
O
HN
O
Hit 2 : 1-Dodecanol, 3,7,11-trimethyl-C15H32O; MF: 721; RMF: 767; Prob 6.15%; CAS: 6750-34-1; Lib: replib; ID: 5710.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
31
43
57
69
83
97
111125
140154 182 210
OH
Page 65 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1058 (8.060 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-1045)Compound in Library Factor = -816
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
43
57
71
85
99
111
124141 152 169 183 197 211 223 235 253
Hit 1 : NonadecaneC19H40; MF: 735; RMF: 862; Prob 5.61%; CAS: 629-92-5; Lib: replib; ID: 5533.
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
57
71
85
99113 127 141 155 169 183 197
Hit 2 : HeneicosaneC21H44; MF: 720; RMF: 780; Prob 3.40%; CAS: 629-94-7; Lib: replib; ID: 5753.
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
43
57
71
85
99113 127 141 155 169 183 197 211 225 239 253
Page 66 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1105 (8.414 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-1129)Compound in Library Factor = -493
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
4355
69
83 97
111
125139 153 168 181 196 218 237
Hit 1 : 1-DocoseneC22H44; MF: 836; RMF: 898; Prob 5.71%; CAS: 1599-67-3; Lib: replib; ID: 4382.
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
43 55
6983 97
111
125139 153 167 181
Hit 2 : 1-EicosanolC20H42O; MF: 833; RMF: 887; Prob 5.04%; CAS: 629-96-9; Lib: replib; ID: 1938.
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
31
4355
69 8397
111
125139 153 167 181 196
HO
Page 67 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1203 (9.153 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-1194)Compound in Library Factor = -333
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
3243 55 70 83 97
111
124 147 160173 198 212 225 252 292 308
322
336351
Hit 1 : Phenol, 2-(2H-benzotriazol-2-yl)-4,6-bis(1,1-dimethylpropyl)-C22H29N3O; MF: 717; RMF: 765; Prob 74.3%; CAS: 25973-55-1; Lib: mainlib; ID: 181524.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
4355 71 92 105 119 133 147
159 173 187 206 224 252 266 294 308
322
336
351
N
N
N
HO
Hit 2 : OchrobirineC20H19NO6; MF: 682; RMF: 743; Prob 18.7%; CAS: 24181-64-4; Lib: mainlib; ID: 181542.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
148 162175
190
204 224 250 264 278
293
322
336
351OH
N
HO
O
O
O
O
Page 68 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1254 (9.537 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-1232)Compound in Library Factor = -1149
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 2300
50
100
30
43
57
71
77
85
94
97
111125 145 155 167 184 193 207 223
Hit 1 : 1-Hexadecanol, 2-methyl-C17H36O; MF: 674; RMF: 674; Prob 5.09%; CAS: 2490-48-4; Lib: mainlib; ID: 21789.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 2300
50
100
31
43
57
69
8397
111
125139 154 168 182 196 210 224
HO
Hit 2 : Ethanol, 2-(octadecyloxy)-C20H42O2; MF: 673; RMF: 673; Prob 4.89%; CAS: 2136-72-3; Lib: mainlib; ID: 21971.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 2300
50
100
31
43
57
71
75
85
97
111125 141 155 169 183 197 211 224
OOH
Page 69 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1342 (10.200 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-1331)Compound in Library Factor = -1120
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
43
57
71
83
97
111
125149
173
183 217 250 365 446
Hit 1 : 9-HexacoseneC26H52; MF: 734; RMF: 876; Prob 4.78%; CAS: 71502-22-2; Lib: mainlib; ID: 9578.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100 43 57
6983
97
111
125
139167
364
Hit 2 : 1-DocoseneC22H44; MF: 725; RMF: 858; Prob 3.47%; CAS: 1599-67-3; Lib: replib; ID: 4382.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
32
43 55
6983 97
111
125139 167 308
Page 70 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1386 (10.532 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-1374)Compound in Library Factor = -1006
30 60 90 120 150 180 210 240 270 300 330 360 3900
50
100
31
43
57
71
85
97
111125 141
176 193 224 281
365379
Hit 1 : Hexacosane, 9-octyl-C34H70; MF: 700; RMF: 705; Prob 8.03%; CAS: 55429-83-9; Lib: mainlib; ID: 21998.
30 60 90 120 150 180 210 240 270 300 330 360 3900
50
10043
57
71
85
99113127141155169183197211 238
253267281295309 336365
379
Hit 2 : TetratetracontaneC44H90; MF: 689; RMF: 725; Prob 5.51%; CAS: 7098-22-8; Lib: replib; ID: 5520.
30 60 90 120 150 180 210 240 270 300 330 360 3900
50
100
43
57
71
85
97 113127141155169183197211225239253267281295309323337351365379
Page 71 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1426 (10.833 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-1414)Compound in Library Factor = -625
40 60 80 100 120 140 160 180 200 220 240 260 280 3000
50
100
32
43
57
71
8597
111
125 140 155 169 182 198 209 225 250 267 281 292
Hit 1 : 1-Decanol, 2-hexyl-C16H34O; MF: 770; RMF: 877; Prob 7.17%; CAS: 2425-77-6; Lib: replib; ID: 5417.
40 60 80 100 120 140 160 180 200 220 240 260 280 3000
50
100
31
43
57
71
8597
111
125 139 154 196 224
OH
Hit 2 : 2-Hexyl-1-octanolC14H30O; MF: 760; RMF: 885; Prob 5.06%; CAS: 19780-79-1; Lib: mainlib; ID: 21735.
40 60 80 100 120 140 160 180 200 220 240 260 280 3000
50
100
31
43
57
71
8597 111
125 139 168 196
OH
Page 72 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1467 (11.142 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-1456)Compound in Library Factor = -811
40 60 80 100 120 140 160 180 200 220 240 2600
50
100
32
43
57
71
85
97
111 125 141 154 169 182 194 208 221 239 265
Hit 1 : Dichloroacetic acid, heptadecyl esterC19H36Cl2O2; MF: 772; RMF: 802; Prob 3.24%; Lib: mainlib; ID: 23051.
40 60 80 100 120 140 160 180 200 220 240 2600
50
100
36
43
48
57
6983
97
111
125
139 153 168 180 191 210 238 252 266
O
Cl
Cl
O
Hit 2 : NonadecaneC19H40; MF: 771; RMF: 875; Prob 3.11%; CAS: 629-92-5; Lib: replib; ID: 5533.
40 60 80 100 120 140 160 180 200 220 240 2600
50
100
43
57
71
85
99113 127 141 155 169 183 197 268
Page 73 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1476 (11.210 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-1491)Compound in Library Factor = -1449
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
304155
69 86104
114
140 171 199 227 268 311 339
385
446
Hit 1 : 1,8,15,22-Tetraaza-2,7,16,21-cyclooctacosanetetroneC24H44N4O4; MF: 559; RMF: 561; Prob 25.0%; CAS: 4238-35-1; Lib: mainlib; ID: 19231.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
30
41
55
69
86
100
110 128154
196210 227
241
253
269
281
295
328
338354 380
395 424452
HN
OO
HN
HNHN
OO
Hit 2 : 1,8-Diazacyclotetradecane-2,9-dioneC12H22N2O2; MF: 537; RMF: 700; Prob 9.86%; CAS: 5776-79-4; Lib: mainlib; ID: 77439.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
3041 55
6986
96
114
140168
198
208
226
NH
O
HN
O
Page 74 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1504 (11.421 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-1494)Compound in Library Factor = -1032
30 60 90 120 150 180 210 240 270 300 330 360 390 4200
50
100
43
57
71 83 97
111
125149 166
193212 237 277 348 365
409
Hit 1 : Hexacosyl heptafluorobutyrateC30H53F7O2; MF: 684; RMF: 741; Prob 8.28%; Lib: mainlib; ID: 22108.
30 60 90 120 150 180 210 240 270 300 330 360 390 4200
50
100
43
57
71 8397
111
125
139169 195 222 264 280 306321336 364 391 409
O
OF
F
F
F
F
F
F
Hit 2 : Hexacosyl trifluoroacetateC28H53F3O2; MF: 680; RMF: 729; Prob 6.99%; Lib: mainlib; ID: 22100.
30 60 90 120 150 180 210 240 270 300 330 360 390 4200
50
100
43
57
71 8397
111
125
139167 208 236 264 306321336 364 391 409
O
OF
FF
Page 75 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1542 (11.707 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-1551)Compound in Library Factor = -811
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
32
43
57
7185 97
111
125 141 168 195 222 236 251 283 355
Hit 1 : 1-Decanol, 2-hexyl-C16H34O; MF: 775; RMF: 846; Prob 3.15%; CAS: 2425-77-6; Lib: replib; ID: 5418.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
31
43
57
71
8597
111
125139 154167 182 196 210 224
241
OH
Hit 2 : Eicosyl heptafluorobutyrateC24H41F7O2; MF: 768; RMF: 807; Prob 2.41%; Lib: mainlib; ID: 23347.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
30
43
57
69 8397
111
125
139153 169
182 196 210 224 237 252 280307 325
O
OF
F
F
F
F
F
F
Page 76 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1615 (12.257 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-1639)Compound in Library Factor = -1131
50 100 150 200 250 300 350 400 450 500 550 600 6500
50
100
43
57
71
8597
111139 183207 267 316 446 530 647
Hit 1 : NonadecaneC19H40; MF: 730; RMF: 872; Prob 3.36%; CAS: 629-92-5; Lib: replib; ID: 5533.
50 100 150 200 250 300 350 400 450 500 550 600 6500
50
100
43
57
71
85
99127 155 183 268
Hit 2 : 1-Decanol, 2-hexyl-C16H34O; MF: 729; RMF: 846; Prob 3.23%; CAS: 2425-77-6; Lib: mainlib; ID: 22297.
50 100 150 200 250 300 350 400 450 500 550 600 6500
50
100
43
57
69
83
97
139168 196 224
OH
Page 77 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1715 (13.011 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py1.D\data.ms (-1738)Compound in Library Factor = -1131
30 60 90 120 150 180 210 240 270 300 330 360 390 4200
50
100
43
57
71
8597
111
126 151 194 211 265 282 429
Hit 1 : 1-Decanol, 2-hexyl-C16H34O; MF: 721; RMF: 872; Prob 5.44%; CAS: 2425-77-6; Lib: replib; ID: 5417.
30 60 90 120 150 180 210 240 270 300 330 360 390 4200
50
100
31
43
57
71
8597
111
125154 196 224
OH
Hit 2 : 1-Decanol, 2-hexyl-C16H34O; MF: 715; RMF: 845; Prob 5.44%; CAS: 2425-77-6; Lib: mainlib; ID: 22297.
30 60 90 120 150 180 210 240 270 300 330 360 390 4200
50
100
43
57
69
83
97111
125154 196 224
OH
Page 78 of 147
File :C:\msdchem\1\DATA\2012\Temp\040512\J6604_Jordi_Labs_Multi-La... yer_Film_A_py2.DOperator : Mark JordiInstrument : Instrument #1Acquired : 9 Apr 2012 9:57 using AcqMethod PYMS.MSample Name: J6604 Jordi Labs Multi-Layer Film Misc Info : J6604 Jordi Labs Multi-Layer Film
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
200000
400000
600000
800000
1000000
1200000
1400000
1600000
1800000
2000000
2200000
2400000
2600000
2800000
3000000
3200000
3400000
3600000
Time-->
Abundance TIC: J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.ms
Page 79 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 331 (2.582 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = 191
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
3041
55
67
85
96
113
123 132 140 151 166 207
Hit 1 : CaprolactamC6H11NO; MF: 881; RMF: 935; Prob 79.3%; CAS: 105-60-2; Lib: replib; ID: 413.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100 30
42
55
67
84
113NH
O
Hit 2 : CaprolactamC6H11NO; MF: 864; RMF: 889; Prob 79.3%; CAS: 105-60-2; Lib: replib; ID: 4436.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
30 42
55
67
85
98
113
NH
O
Page 80 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 378 (2.936 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -217
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100 32
41
55
67 81
95
109
123 137 152 207
Hit 1 : (Z)6-Pentadecen-1-olC15H30O; MF: 875; RMF: 899; Prob 6.80%; CAS: 68797-95-5; Lib: mainlib; ID: 28658.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
41
55
60
67
82
95
109
123 138 152 166 180 208OH
Hit 2 : Z-1,6-TridecadieneC13H24; MF: 864; RMF: 873; Prob 4.66%; Lib: mainlib; ID: 17368.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
41
55
6782
95
109123 137 152 165
180
Page 81 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 388 (3.011 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -117
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
32
4155
6983
97
111
125 140 154 165 182 207
Hit 1 : 1-TrideceneC13H26; MF: 927; RMF: 935; Prob 7.75%; CAS: 2437-56-1; Lib: replib; ID: 4180.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
30
4155
69
83
97
111
125140 154 182
Hit 2 : 1-TrideceneC13H26; MF: 918; RMF: 925; Prob 7.75%; CAS: 2437-56-1; Lib: replib; ID: 823.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
30
41
55
69 83
97
111125 140 154 182
Page 82 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 397 (3.079 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -168
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
32
43
57
71
85
99 111 126 140 155 184 207
Hit 1 : TridecaneC13H28; MF: 888; RMF: 921; Prob 23.3%; CAS: 629-50-5; Lib: replib; ID: 5380.
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
71
85
99112 127 141 155 184
Hit 2 : TetradecaneC14H30; MF: 882; RMF: 927; Prob 18.3%; CAS: 629-59-4; Lib: replib; ID: 5511.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
32
43
57
71
85
99113 127 141 155 169 198
Page 83 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 467 (3.607 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -113
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
50
100
32
41 55
69 83
97
111
125140 154 168 196
Hit 1 : 1-TetradeceneC14H28; MF: 933; RMF: 951; Prob 8.16%; CAS: 1120-36-1; Lib: replib; ID: 1681.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
50
100
30
43
55
69 83
97
111125 140 154 168 196
Hit 2 : 1-TetradeceneC14H28; MF: 930; RMF: 934; Prob 8.16%; CAS: 1120-36-1; Lib: replib; ID: 817.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
50
100
30
41
55
69 83
97
111126 140 154 168 196
Page 84 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 476 (3.674 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -107
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
32
43
57
71
85
99 112 126 141 155 169 198 207
Hit 1 : TetradecaneC14H30; MF: 923; RMF: 949; Prob 37.5%; CAS: 629-59-4; Lib: replib; ID: 5511.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
32
43
57
71
85
99113 127 141 155 169 198
Hit 2 : HexadecaneC16H34; MF: 894; RMF: 917; Prob 10.6%; CAS: 544-76-3; Lib: replib; ID: 5556.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
32
43
57
71
85
99113 127 141 155 169 183 197
Page 85 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 545 (4.194 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -103
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
32
4155
69 8397
111
125140 154 168 182 210
Hit 1 : 1-PentadeceneC15H30; MF: 932; RMF: 952; Prob 12.9%; CAS: 13360-61-7; Lib: replib; ID: 1695.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100 43
55
69 83
97
111125 140 154 168 182 210
Hit 2 : 1-TrideceneC13H26; MF: 909; RMF: 925; Prob 4.71%; CAS: 2437-56-1; Lib: replib; ID: 4180.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
30
4155
69
83
97
111
125140 154 182
Page 86 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 553 (4.255 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -217
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
32
43
57
71
85
99112 126 140 154 169 183 212
Hit 1 : NonadecaneC19H40; MF: 876; RMF: 931; Prob 12.0%; CAS: 629-92-5; Lib: replib; ID: 5533.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
43
57
71
85
99113 127 141 155 169 183 197
Hit 2 : PentadecaneC15H32; MF: 872; RMF: 898; Prob 10.1%; CAS: 629-62-9; Lib: replib; ID: 5525.
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
7185
99113 127 141 155 169 183 212
Page 87 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 619 (4.752 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -170
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 2300
50
100
32
41
55
6983
91
97
111
125139 154 168 182 196 207 224
Hit 1 : 1-HexadecanolC16H34O; MF: 915; RMF: 928; Prob 8.72%; CAS: 36653-82-4; Lib: replib; ID: 4395.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 2300
50
10043
55
6983
97
111
125
140 154 168 196 224
OH
Hit 2 : 1-HexadeceneC16H32; MF: 909; RMF: 928; Prob 6.85%; CAS: 629-73-2; Lib: replib; ID: 885.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 2300
50
100
30
4155
69 8397
111
125139 154 168 182 196 224
Page 88 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 626 (4.805 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -104
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100
32
43
57
71
85
99113 127 140 154 168 183 196 207 226
Hit 1 : HexadecaneC16H34; MF: 907; RMF: 924; Prob 23.4%; CAS: 544-76-3; Lib: replib; ID: 5556.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100
32
43
57
71
85
99113 127 141 155 169 183 197 226
Hit 2 : NonadecaneC19H40; MF: 894; RMF: 943; Prob 15.1%; CAS: 629-92-5; Lib: replib; ID: 5533.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100
43
57
71
85
99113 127 141 155 169 183 197
Page 89 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 682 (5.227 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -297
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
41
55
6982
96
109
123137 151 166 179 193 208 236
Hit 1 : CyclopentadecanolC15H30O; MF: 878; RMF: 908; Prob 4.52%; CAS: 4727-17-7; Lib: mainlib; ID: 17592.
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
31
4155
67
82
96
109124
137 152 165 180208
HO
Hit 2 : 9-Hexadecen-1-ol, (Z)-C16H32O; MF: 878; RMF: 893; Prob 4.52%; CAS: 10378-01-5; Lib: replib; ID: 908.
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
67 82
96
109124
138 152 166 180 194 222
HO
Page 90 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 690 (5.287 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -117
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
41
55
69
8397
111
125139 154 168 182 196 210 238
Hit 1 : E-15-HeptadecenalC17H32O; MF: 929; RMF: 934; Prob 7.89%; Lib: mainlib; ID: 5518.
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
55
6983
97
111
125139 154 168 182 196 210 224
O
Hit 2 : E-14-HexadecenalC16H30O; MF: 924; RMF: 925; Prob 6.36%; CAS: 330207-53-9; Lib: mainlib; ID: 5588.
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 4355
6983
97
111
125140 154 168 182 196 210 227 238
O
Page 91 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 697 (5.340 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -185
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
43
57
71
85
99113 127 141 155 169 183 197 211 240
Hit 1 : NonadecaneC19H40; MF: 890; RMF: 950; Prob 16.0%; CAS: 629-92-5; Lib: replib; ID: 5533.
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
57
71
85
99113 127 141 155 169 183 197
Hit 2 : HeptadecaneC17H36; MF: 876; RMF: 900; Prob 10.0%; CAS: 629-78-7; Lib: replib; ID: 5484.
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
43
57
71
85
99113 127 141 155 169 183 197 211 240
Page 92 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 704 (5.392 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -248
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
4155
69
83
96
111125
137
151
165 180
188
208
221 238
Hit 1 : 2H-Azepin-2-one, hexahydro-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-C12H20N2O; MF: 784; RMF: 814; Prob 27.9%; CAS: 22993-71-1; Lib: mainlib; ID: 112495.
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
4155
62
6984
96
112 125
139
151
165
180
191
208
NO
N
Hit 2 : E-9-Tetradecenoic acidC14H26O2; MF: 717; RMF: 722; Prob 4.31%; Lib: mainlib; ID: 17424.
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
60
69
73
8397
110 124 137 151 166 179 192 208 226
O
OH
Page 93 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 750 (5.739 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -207
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
41
55
6982
96
109
123137 151 166 180 194 208 222 250
Hit 1 : 1,19-EicosadieneC20H38; MF: 892; RMF: 904; Prob 6.15%; CAS: 14811-95-1; Lib: mainlib; ID: 18670.
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
55
69
82
91
96
109123 137 152 166 180 194 208 222 236 250
Hit 2 : 9-Hexadecen-1-ol, (Z)-C16H32O; MF: 890; RMF: 900; Prob 5.67%; CAS: 10378-01-5; Lib: replib; ID: 908.
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 41 55
67 82
96
109124
138 152 166 180 194 222
HO
Page 94 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 758 (5.799 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -161
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
41
55
69
83 97
111
125
139 154 168 182 196 210 224 252
Hit 1 : E-15-HeptadecenalC17H32O; MF: 929; RMF: 929; Prob 7.07%; Lib: mainlib; ID: 5518.
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
55
6983
97
111
125139 154 168 182 196 210 224 252
O
Hit 2 : 1-HexadecanolC16H34O; MF: 928; RMF: 941; Prob 6.79%; CAS: 36653-82-4; Lib: replib; ID: 4395.
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
10043
55
6983
97
111
125
140 154 168 196 224
OH
Page 95 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 764 (5.844 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -113
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
43
57
71
85
99113 127 141 155 169 183 197 211 225 254
Hit 1 : OctadecaneC18H38; MF: 919; RMF: 929; Prob 18.3%; CAS: 593-45-3; Lib: replib; ID: 5495.
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
4357
7185
99113 127 141 155 169 183 197 211 225 254
Hit 2 : NonadecaneC19H40; MF: 914; RMF: 959; Prob 14.7%; CAS: 629-92-5; Lib: replib; ID: 5533.
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
57
71
85
99113 127 141 155 169 183 197
Page 96 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 821 (6.274 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -170
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
32
4355
69
83 97
111
125
139 154 168 182 196 210 224 238 249 266
Hit 1 : 1-NonadeceneC19H38; MF: 917; RMF: 957; Prob 6.25%; CAS: 18435-45-5; Lib: replib; ID: 818.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100 4155
69 83 97
111
125139 153 168 266
Hit 2 : E-14-HexadecenalC16H30O; MF: 910; RMF: 917; Prob 4.79%; CAS: 330207-53-9; Lib: mainlib; ID: 5588.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100 4355
6983
97
111
125140 154 168 182 196 210 227 238
O
Page 97 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 828 (6.327 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = 103
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
32
43
57
71
85
99113 127 141 155 169 183 197 211 225 239 268
Hit 1 : NonadecaneC19H40; MF: 917; RMF: 965; Prob 24.1%; CAS: 629-92-5; Lib: replib; ID: 5533.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
43
57
71
85
99113 127 141 155 169 183 197 268
Hit 2 : HeneicosaneC21H44; MF: 885; RMF: 903; Prob 6.43%; CAS: 629-94-7; Lib: replib; ID: 5753.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
30
43
57
71
85
99113 127 141 155 169 183 197 211 225 239 253 267
Page 98 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 885 (6.756 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -207
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
32
43
55
69
83
91
97
111
125
139 154 168 182 196 208 222 236 252 280
Hit 1 : 1-NonadeceneC19H38; MF: 900; RMF: 950; Prob 4.66%; CAS: 18435-45-5; Lib: replib; ID: 818.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100 4155
69 83 97
111
125139 153 168 266
Hit 2 : 1-DocoseneC22H44; MF: 897; RMF: 931; Prob 4.12%; CAS: 1599-67-3; Lib: replib; ID: 4382.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
32
43 55
6983 97
111
125139 153 167 181
Page 99 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 890 (6.794 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -185
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
32
43
57
71
85
97113 127 141 155 169 183 197 211 225 239 252 282
Hit 1 : NonadecaneC19H40; MF: 890; RMF: 950; Prob 10.8%; CAS: 629-92-5; Lib: replib; ID: 5533.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
43
57
71
85
99113 127 141 155 169 183 197 268
Hit 2 : EicosaneC20H42; MF: 887; RMF: 899; Prob 9.53%; CAS: 112-95-8; Lib: mainlib; ID: 22772.
40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
30
43
57
71
85
99113 127 141 155 169 183 197 211 225 239 253 282
Page 100 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 943 (7.193 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -161
40 60 80 100 120 140 160 180 200 220 240 260 280 3000
50
100
32
4355
69
83 97
111
125
139 153 168 182 196 208 222 238 252 266 294
Hit 1 : 1-NonadeceneC19H38; MF: 926; RMF: 962; Prob 7.64%; CAS: 18435-45-5; Lib: replib; ID: 818.
40 60 80 100 120 140 160 180 200 220 240 260 280 3000
50
100 4155
69 83 97
111
125139 153 168 266
Hit 2 : 1-DocoseneC22H44; MF: 922; RMF: 946; Prob 6.45%; CAS: 1599-67-3; Lib: replib; ID: 4382.
40 60 80 100 120 140 160 180 200 220 240 260 280 3000
50
100
32
43 55
6983 97
111
125139 153 167 181
Page 101 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 948 (7.231 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -185
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
32
43
57
71
85
97113 141 169 197 225 253 277 296 446
Hit 1 : HeneicosaneC21H44; MF: 883; RMF: 915; Prob 11.5%; CAS: 629-94-7; Lib: replib; ID: 5540.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
43
57
71
85
99113
141 169 197 225 253 296
Hit 2 : HeneicosaneC21H44; MF: 872; RMF: 892; Prob 11.5%; CAS: 629-94-7; Lib: replib; ID: 5753.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
43
57
71
85
99113
141 169 197 225 253 296
Page 102 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1055 (8.037 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -170
40 60 80 100 120 140 160 180 200 220 240 260 280 300 3200
50
100
32
4355
69
8397
111
125
139 153 167 181 196 210 224 236 250 264 278 294 322
Hit 1 : 1-DocoseneC22H44; MF: 919; RMF: 952; Prob 7.11%; CAS: 1599-67-3; Lib: replib; ID: 4382.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 3200
50
100
32
43 55
6983 97
111
125139 153 167 181 308
Hit 2 : 1-Heneicosyl formateC22H44O2; MF: 912; RMF: 934; Prob 5.45%; CAS: 77899-03-7; Lib: mainlib; ID: 22067.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 3200
50
100 43 57
69 83
97
111
125
139 153 167 182 196 210 222 266 294322
O
O
Page 103 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1057 (8.052 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -503
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
10032
43
57
71 83
91
97
111
125139 155167 183 197209 224 238 253 281 305 320 334
Hit 1 : 1-HeptacosanolC27H56O; MF: 826; RMF: 842; Prob 5.67%; CAS: 2004-39-9; Lib: replib; ID: 2100.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
31
4357
71 8397
111
125139 154 168 182 196 210 224 238 252 266 281 294 308 322 337
OH
Hit 2 : Behenic alcoholC22H46O; MF: 826; RMF: 842; Prob 5.67%; CAS: 661-19-8; Lib: replib; ID: 2104.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
31
43
57
69 8397
111125 139 154 168 182 196 210 224 238250 264 280 308
HO
Page 104 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1105 (8.414 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -338
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
32
43
55
6983 97
111
125
139 153 167 182 195207 224 237 250 264 277 292 308 336
Hit 1 : 1-DocoseneC22H44; MF: 867; RMF: 927; Prob 5.52%; CAS: 1599-67-3; Lib: replib; ID: 4382.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
32
43 55
6983 97
111
125139 153 167 181 308
Hit 2 : 1-EicosanolC20H42O; MF: 860; RMF: 925; Prob 4.22%; CAS: 629-96-9; Lib: replib; ID: 1938.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
31
4355
69 8397
111
125139 153 167 181 196 252
HO
Page 105 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1112 (8.467 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -338
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
32
43
57
71
85
97
111127 141 155 169 183 197 211 224 239 253 267 281 295 309 338
Hit 1 : TetratetracontaneC44H90; MF: 861; RMF: 861; Prob 9.67%; CAS: 7098-22-8; Lib: replib; ID: 5519.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
43
57
71
85
97113 127 141 155 169 183 197 211 225 239 253 267 281 295 309 323 337 350
Hit 2 : OctacosaneC28H58; MF: 859; RMF: 885; Prob 8.92%; CAS: 630-02-4; Lib: replib; ID: 5471.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
30
43
57
71
85
99113 127 141 155 169 183 197 211 225 239 253 267 281 295 309 323 337 350
Page 106 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1157 (8.806 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -124
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
32
43
57
69
8397
111
125
139 153 167 182 196 209 224 252 266 280 294 322 350
Hit 1 : 1-DocoseneC22H44; MF: 918; RMF: 954; Prob 7.50%; CAS: 1599-67-3; Lib: replib; ID: 4382.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
32
43 55
6983 97
111
125139 153 167 181 308
Hit 2 : 1-Heneicosyl formateC22H44O2; MF: 900; RMF: 928; Prob 3.87%; CAS: 77899-03-7; Lib: mainlib; ID: 22067.
40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100 43 57
69 83
97
111
125
139 153 167 182 196 210 266 294322 340
O
O
Page 107 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1205 (9.168 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -134
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
32
4357
69
83 97
111
125139
167 195 224 250266 292 320336 364 446
Hit 1 : 1-DocoseneC22H44; MF: 904; RMF: 947; Prob 6.60%; CAS: 1599-67-3; Lib: replib; ID: 4382.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
32
43 55
6983 97
111
125139 167 308
Hit 2 : 1-EicosanolC20H42O; MF: 894; RMF: 936; Prob 4.66%; CAS: 629-96-9; Lib: replib; ID: 1938.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
31
4355
69 8397
111
125
153 181 252
HO
Page 108 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1299 (9.876 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -124
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
32
43
57
69
8397
111
125
139167 196 236 264 306 348364 392 446
Hit 1 : 1-OctacosanolC28H58O; MF: 915; RMF: 921; Prob 8.86%; Lib: mainlib; ID: 22288.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
31
43
57
69
83 97
111
125
139167 195 222 264 292 334 364 392
OH
Hit 2 : 1-HeptacosanolC27H56O; MF: 896; RMF: 910; Prob 4.30%; CAS: 2004-39-9; Lib: mainlib; ID: 23358.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
31
43
57
69
83 97
111
125
139167 195 222 264 306322 350 378
OH
Page 109 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1386 (10.531 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -185
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
32
43
57
69
8397
111
125
139167 195 223 264 292308 335 376392 420 446
Hit 1 : 1-OctacosanolC28H58O; MF: 886; RMF: 912; Prob 5.58%; Lib: mainlib; ID: 22288.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
31
43
57
69
83 97
111
125
139167 195 222 264 292 334 364 392
OH
Hit 2 : Triacontyl pentafluoropropionateC33H61F5O2; MF: 875; RMF: 887; Prob 3.83%; Lib: mainlib; ID: 22105.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
43
57
7183
97
111
125
139167 195 222 250 278 306 334 376392 420 447
OF F
F O
F
F
Page 110 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1503 (11.413 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -493
30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 4800
50
100
32
43
57
6983 97
111
125139 167 195 222 250 278 306 334 362 409 432 460
Hit 1 : 1-OctacosanolC28H58O; MF: 831; RMF: 885; Prob 5.24%; Lib: mainlib; ID: 22288.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 4800
50
100
43
57
69
83 97
111
125
139167 195 222 250 278 306 334 364 392
OH
Hit 2 : Hexacosyl trifluoroacetateC28H53F3O2; MF: 828; RMF: 862; Prob 4.63%; Lib: mainlib; ID: 22100.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 450 4800
50
100
43
57
718397
111
125
139167 195 222 250 278 306 336 364 391 409 440 460
O
OF
FF
Page 111 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1613 (12.242 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -493
40 80 120 160 200 240 280 320 360 400 440 480 5200
50
100
32
43
57
6983 97
111
125139 167 207 236 264 292 320 348 390 418 460 502
Hit 1 : Hexatriacontyl pentafluoropropionateC39H73F5O2; MF: 835; RMF: 858; Prob 4.24%; Lib: mainlib; ID: 22752.
40 80 120 160 200 240 280 320 360 400 440 480 5200
50
100
43
57
71
8397
111
125139
167 195 222 250 278 306 334 362 390 418 446 476 504
OF F
F O
F
F
Hit 2 : 1-OctacosanolC28H58O; MF: 834; RMF: 881; Prob 4.07%; Lib: mainlib; ID: 22288.
40 80 120 160 200 240 280 320 360 400 440 480 5200
50
100 57
69
83 97
111
125
139167 195 222 250 278 306 334 364 392
OH
Page 112 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 1840 (13.952 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -493
50 100 150 200 250 300 350 400 450 500 550 6000
50
100
43
57
71
97
111
125167 207
236 281 306 348 389 418 460 488 530 573 601 629
Hit 1 : Hexatriacontyl pentafluoropropionateC39H73F5O2; MF: 837; RMF: 882; Prob 7.50%; Lib: mainlib; ID: 22752.
50 100 150 200 250 300 350 400 450 500 550 6000
50
100
43
57
7197
111
125139
167 195 222 250 278 306 334 362 390 418 446 476 504 549
OF F
F O
F
F
Hit 2 : Octatriacontyl pentafluoropropionateC41H77F5O2; MF: 832; RMF: 863; Prob 6.04%; Lib: mainlib; ID: 22753.
50 100 150 200 250 300 350 400 450 500 550 6000
50
100
43
57
7197
111
125139
167 195 222 250 281 306 341 376 401 429 460 489 532 577
OF F
F O
F
F
Page 113 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 2004 (15.188 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -458
50 100 150 200 250 300 350 400 450 500 550 600 650 7000
50
100
32
57
71 97
111
125153
207
281
306 355 390 446 474 643 685
Hit 1 : Octatriacontyl pentafluoropropionateC41H77F5O2; MF: 775; RMF: 797; Prob 17.1%; Lib: mainlib; ID: 22753.
50 100 150 200 250 300 350 400 450 500 550 600 650 7000
50
100
43
57
7197
111
125139
167 195 222 250 281 341 376 404430 460 489 532 577 678
OF F
F O
F
F
Hit 2 : 17-PentatriaconteneC35H70; MF: 740; RMF: 759; Prob 4.30%; CAS: 6971-40-0; Lib: mainlib; ID: 22111.
50 100 150 200 250 300 350 400 450 500 550 600 650 7000
50
10043
57
69
97
111
125139
167 195 223 250 306 334 390 462 490
Page 114 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 2178 (16.499 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.ms (-2168)Compound in Library Factor = -811
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
32
43
57
71
8397
111
125168 191 208224 266282 327 358 430446
Hit 1 : Hexatriacontyl pentafluoropropionateC39H73F5O2; MF: 780; RMF: 813; Prob 4.40%; Lib: mainlib; ID: 22752.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
43
57
71
8397
111
125139
167 195 222 250 278 306 334 362 390 418434 460
OF F
F O
F
F
Hit 2 : Tetratriacontyl heptafluorobutyrateC38H69F7O2; MF: 773; RMF: 817; Prob 3.37%; Lib: mainlib; ID: 21855.
30 60 90 120 150 180 210 240 270 300 330 360 390 420 4500
50
100
43
57
7183
97
111
125139
167 195 222 250 278 306 334 362 390 418 448
OO
F
F
F
F
F
F
F
Page 115 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 72 (0.630 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -388
30 40 50 60 70 80 900
50
100
3032
36
3738
39
40
41
42
43
44
45 55 57 69 83
Hit 1 : PropaneC3H8; MF: 804; RMF: 812; Prob 61.0%; CAS: 74-98-6; Lib: mainlib; ID: 399.
30 40 50 60 70 80 900
50
100
30 38
39
4041
44
45
Hit 2 : PropaneC3H8; MF: 803; RMF: 811; Prob 61.0%; CAS: 74-98-6; Lib: replib; ID: 139.
30 40 50 60 70 80 900
50
100
30 38
39
4041
44
45
Page 116 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 74 (0.645 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -464
30 35 40 45 50 55 60 65 700
50
100
30 32 363738
39
40
41
42
43
44 484950
52
535455
56
5758
Hit 1 : 2-ButeneC4H8; MF: 800; RMF: 887; Prob 30.0%; CAS: 107-01-7; Lib: mainlib; ID: 1863.
30 35 40 45 50 55 60 65 700
50
100
323738
39
40
41
42 4950
5253
54
55
56
57
Hit 2 : Butane, 1-isocyano-C5H9N; MF: 777; RMF: 790; Prob 11.0%; CAS: 2769-64-4; Lib: replib; ID: 802.
30 35 40 45 50 55 60 65 700
50
100
30 363738
39
40
41
42
43
44 49 515254
55
56
57 6364 66 6869
NC
Page 117 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 76 (0.660 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -331
30 40 50 60 70 80 900
50
100
30 32 38
39
40
41
42
43
44 5153
54
55
5758 62 65
67 69
70
7284
Hit 1 : Cyclopropane, ethyl-C5H10; MF: 845; RMF: 889; Prob 16.1%; CAS: 1191-96-4; Lib: replib; ID: 1385.
30 40 50 60 70 80 900
50
100
38
39
40
41
42
43 5153
55
56 62 65 67
70
71
Hit 2 : 1-PenteneC5H10; MF: 838; RMF: 859; Prob 12.3%; CAS: 109-67-1; Lib: mainlib; ID: 4375.
30 40 50 60 70 80 900
50
100
31 38
39
40
41
42
43 51 53
55
56 62 65 67 69
70
71
Page 118 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 80 (0.690 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -246
30 40 50 60 70 80 90 100 110 120 130 140 150 160 1700
50
100
32
41
53
56
67
69
79
84
86 125 155
Hit 1 : 1-HexeneC6H12; MF: 867; RMF: 876; Prob 14.3%; CAS: 592-41-6; Lib: mainlib; ID: 19842.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 1700
50
100
30
39
41
53
56
67
69
77
84
Hit 2 : Cyclopropane, 1-ethyl-2-methyl-, cis-C6H12; MF: 855; RMF: 889; Prob 9.49%; CAS: 19781-68-1; Lib: mainlib; ID: 2449.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 1700
50
100
39
41
53
55
67
69
84
Page 119 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 87 (0.743 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -134
30 40 50 60 70 80 90 100 1100
50
100
32 38
39
40
41
42
43
44 5153
55
56
57
58 636567
69
70
7174 798183
86 91 96
98
99
Hit 1 : Cyclopentane, 1,2-dimethyl-, cis-C7H14; MF: 910; RMF: 925; Prob 13.6%; CAS: 1192-18-3; Lib: mainlib; ID: 32333.
30 40 50 60 70 80 90 100 1100
50
100
38
39
40
41
42
43 5153
56
576365 68
69
70
71 7981
83
84
98
99
Hit 2 : 1-HepteneC7H14; MF: 909; RMF: 937; Prob 13.1%; CAS: 592-76-7; Lib: replib; ID: 4878.
30 40 50 60 70 80 90 100 1100
50
100
38
39
40
41
42
43
5154
55
56
57
65 68
69
70
71 83
98
99
Page 120 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 101 (0.849 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -134
30 40 50 60 70 80 90 100 110 1200
50
100
32
39
41
43
5153
55
6567
70
79
83
91 97112
Hit 1 : 2-Octene, (Z)-C8H16; MF: 909; RMF: 921; Prob 12.8%; CAS: 7642-04-8; Lib: replib; ID: 4208.
30 40 50 60 70 80 90 100 110 1200
50
100
30
39
41
5153
55
67
70
77
83
97
112
Hit 2 : 1-OcteneC8H16; MF: 900; RMF: 904; Prob 9.25%; CAS: 111-66-0; Lib: replib; ID: 1923.
30 40 50 60 70 80 90 100 110 1200
50
100
30
39
41
4355
60
70
77
83
90 97 103 109
112
Page 121 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 103 (0.864 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -190
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
32
43
57
71
85
95114
207
Hit 1 : Hexane, 3-ethyl-C8H18; MF: 864; RMF: 908; Prob 24.1%; CAS: 619-99-8; Lib: replib; ID: 2636.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100 43
5770
84
114
Hit 2 : OctaneC8H18; MF: 863; RMF: 895; Prob 23.2%; CAS: 111-65-9; Lib: mainlib; ID: 5692.
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
7185
114
Page 122 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 128 (1.052 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -117
30 40 50 60 70 80 90 100 110 120 130 1400
50
100
30
32
39
41
51
56
6567
69
74
83
91
97
111126
Hit 1 : 1-NoneneC9H18; MF: 925; RMF: 931; Prob 12.2%; CAS: 124-11-8; Lib: replib; ID: 1943.
30 40 50 60 70 80 90 100 110 120 130 1400
50
100
30
39
43
51
55
67
69
77
83
91
97
111126
Hit 2 : cis-2-NoneneC9H18; MF: 909; RMF: 927; Prob 7.04%; CAS: 6434-77-1; Lib: mainlib; ID: 17345.
30 40 50 60 70 80 90 100 110 120 130 1400
50
100
30
39
41
43
51
55
6567
69
77
83 97126
Page 123 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 132 (1.082 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -359
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
32
4357
71
85
99109
128207
Hit 1 : DecaneC10H22; MF: 834; RMF: 887; Prob 9.61%; CAS: 124-18-5; Lib: mainlib; ID: 21679.
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
71
77
85
99 113 142
Hit 2 : NonaneC9H20; MF: 832; RMF: 863; Prob 8.86%; CAS: 111-84-2; Lib: mainlib; ID: 7170.
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
71
77
85
99 128
Page 124 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 173 (1.391 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = 116
30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
3032
39
41
43
51
55
65
67
70
83
91
97
111117 125 140
Hit 1 : 1-DeceneC10H20; MF: 943; RMF: 950; Prob 15.2%; CAS: 872-05-9; Lib: replib; ID: 896.
30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
30 37
39
41
43
55
70
77
83
91
97111
125 140
Hit 2 : 1-DeceneC10H20; MF: 932; RMF: 937; Prob 15.2%; CAS: 872-05-9; Lib: replib; ID: 4200.
30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
30
39
41
43
51
55
6567
70
83
91
97
111
125140
Page 125 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 180 (1.444 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = 120
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
32
43
57
7185
98 113 123142
207
Hit 1 : DecaneC10H22; MF: 900; RMF: 946; Prob 29.5%; CAS: 124-18-5; Lib: mainlib; ID: 21679.
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
71
77
85
99 113 142
Hit 2 : DecaneC10H22; MF: 869; RMF: 921; Prob 29.5%; CAS: 124-18-5; Lib: replib; ID: 2052.
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
71
77
85
99 113 142
Page 126 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 236 (1.866 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -161
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
3032
39
41
43
51
55
65
67
70
83
91
97
111125130 154
Hit 1 : 1-UndeceneC11H22; MF: 926; RMF: 929; Prob 6.85%; CAS: 821-95-4; Lib: replib; ID: 825.
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
30
39
41
4355
65
70
77
83
91
97
111 126139
154
Hit 2 : 1-UndeceneC11H22; MF: 925; RMF: 931; Prob 6.85%; CAS: 821-95-4; Lib: replib; ID: 824.
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
30
39
4143
55
70
77
83
91
97
111 126 139 154
Page 127 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 244 (1.926 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = 146
30 40 50 60 70 80 90 100 110 120 130 140 150 160 1700
50
100
3032
41
43
53
55
57
60
71
85
9198
103 113 127 133156
Hit 1 : UndecaneC11H24; MF: 918; RMF: 930; Prob 29.8%; CAS: 1120-21-4; Lib: replib; ID: 5429.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 1700
50
100
30
41
43
53
57
71
77
85
98 113 127 156
Hit 2 : UndecaneC11H24; MF: 898; RMF: 914; Prob 29.8%; CAS: 1120-21-4; Lib: replib; ID: 5428.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 1700
50
100
30
41
43
53
57
71
77
85
98113 127
156
Page 128 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 271 (2.130 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.ms (-279)Compound in Library Factor = -513
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
30
32
41
55
59
67
69
73
84
91 98 105
113
120 137 148
Hit 1 : CaprolactamC6H11NO; MF: 749; RMF: 801; Prob 28.4%; CAS: 105-60-2; Lib: replib; ID: 4436.
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
30
39
42
53
55
67
85
98
113
NH
O
Hit 2 : CaprolactamC6H11NO; MF: 737; RMF: 832; Prob 28.4%; CAS: 105-60-2; Lib: replib; ID: 413.
30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100 30
39
42
53
55
67
84
113NH
O
Page 129 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 301 (2.356 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -253
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 1800
50
100
30
32
39
41
43
51
55
67
69
79
81
91
96
109
124 138 168
Hit 1 : E-1,9-TetradecadieneC14H26; MF: 883; RMF: 901; Prob 6.27%; Lib: mainlib; ID: 17378.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 1800
50
100
39
41
43
51
55
67
79
81
93
95110
123 129 137 151 166
Hit 2 : 1,11-DodecadieneC12H22; MF: 881; RMF: 908; Prob 5.79%; CAS: 5876-87-9; Lib: mainlib; ID: 2567.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 1800
50
100
30
39
41
43
51
55
67
69
79
81
91
96
109124 138 145 151 166
Page 130 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 310 (2.423 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -110
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 1800
50
100
30
32
34
39
41
43
51
55
65
67
69
83
91
97
111
125 140 151 168
Hit 1 : 1-DodeceneC12H24; MF: 942; RMF: 947; Prob 9.60%; CAS: 112-41-4; Lib: replib; ID: 4170.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 1800
50
100
30
39
41
51
55
65
67
6983
91
97
111125 140 168
Hit 2 : 1-DodeceneC12H24; MF: 927; RMF: 928; Prob 9.60%; CAS: 112-41-4; Lib: mainlib; ID: 2198.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 1800
50
100
30
39
41
51
55
65
6983
91
97
111117
126 140 168
Page 131 of 147
** Search Report Page 1 of 1 **
Unknown: Scan 318 (2.484 min): J6604_Jordi_Labs_Multi-Layer_Film_A_py2.D\data.msCompound in Library Factor = -454
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
32
43
57
7185
98
113
127 141 151 170 207
Hit 1 : DodecaneC12H26; MF: 843; RMF: 861; Prob 9.89%; CAS: 112-40-3; Lib: mainlib; ID: 21869.
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
71
85
9198 112 127 141 170
Hit 2 : TetradecaneC14H30; MF: 834; RMF: 871; Prob 7.18%; CAS: 629-59-4; Lib: replib; ID: 5511.
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
32
43
57
71
85
99113 127 141 155 169 198
Page 132 of 147
LCMS Data
Page 133 of 147
Qualitative Analysis Report
150 0
150 0
150 0Fragmentor Voltage Collision Energy Ionization Mode Mixed
User Chromatograms
Fragmentor Voltage Collision Energy Ionization Mode Mixed
Fragmentor Voltage Collision Energy Ionization Mode Mixed
4/5/2012 4:43:29 PM
IRM Calibration Status Success DA Method proc-meth2.m
Comment
Instrument Name Instrument 1 User Name
Acq Method J6604 Pos C8 MM.m Acquired Time
Data Filename 01-J6604-IPAMEOH extract
80C.d
Sample Name Sample
Sample Type Sample Position Vial 22
Page 1 of 14 Printed at: 4:46 PM on: 4/11/2012
Page 134 of 147
Qualitative Analysis Report
150 0
150 0
150 0
Fragmentor Voltage Collision Energy Ionization Mode Mixed
Fragmentor Voltage Collision Energy Ionization Mode Mixed
Fragmentor Voltage Collision Energy Ionization Mode Mixed
Page 2 of 14 Printed at: 4:46 PM on: 4/11/2012
Page 135 of 147
Qualitative Analysis Report
150 0
150 0
150 0Fragmentor Voltage Collision Energy Ionization Mode Mixed
Fragmentor Voltage Collision Energy Ionization Mode Mixed
Fragmentor Voltage Collision Energy Ionization Mode Mixed
Page 3 of 14 Printed at: 4:46 PM on: 4/11/2012
Page 136 of 147
Qualitative Analysis Report
150 0
150 0
150 0
Fragmentor Voltage Collision Energy Ionization Mode Mixed
Fragmentor Voltage Collision Energy Ionization Mode Mixed
Fragmentor Voltage Collision Energy Ionization Mode Mixed
Page 4 of 14 Printed at: 4:46 PM on: 4/11/2012
Page 137 of 147
Qualitative Analysis Report
150 0
150 0
150 0Fragmentor Voltage Collision Energy Ionization Mode Mixed
Fragmentor Voltage Collision Energy Ionization Mode Mixed
Fragmentor Voltage Collision Energy Ionization Mode Mixed
Page 5 of 14 Printed at: 4:46 PM on: 4/11/2012
Page 138 of 147
Qualitative Analysis Report
150 0
150 0
150 0
Fragmentor Voltage Collision Energy Ionization Mode Mixed
Fragmentor Voltage Collision Energy Ionization Mode Mixed
Fragmentor Voltage Collision Energy Ionization Mode Mixed
Page 6 of 14 Printed at: 4:46 PM on: 4/11/2012
Page 139 of 147
Qualitative Analysis Report
z
1
1
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
Mixed
Ion
(M+H)+
(M+H)+
Formula
C18 H34 N3 O3
C18 H34 N3 O3
437.23583
Abund
272232
54988
21515
29700
17546
Peak Listm/z
340.26021
341.26291
362.24169
432.28039
User Spectra
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
Mixed
Page 7 of 14 Printed at: 4:46 PM on: 4/11/2012
Page 140 of 147
Qualitative Analysis Report
z
1
1
z
1
1
1
1
1
z
1
1
Hits (DB)
1
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
Mixed
Ion
(M+H)+
(M+H)+
Score (DB)
87.13
Name
Dioctylamine
Formula
C16 H36 N
C16 H36 N
Peak Listm/z
242.28417
243.28732
Abund
51166
9229
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
Mixed
Ion
(M+H)+
(M+H)+
(M+H)+
Formula
C30 H56 N5 O5
C30 H56 N5 O5
C30 H56 N5 O5
589.41267
Abund
236143
80408
15403
42356
14629
Peak Listm/z
566.42851
567.43104
568.4336
588.40966
Hits (DB)
1
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
Mixed
Ion
(M+H)+
(M+H)+
Score (DB)
91.17
Name
Dow Ecosurf 2A1 Component
C4-PPG5-PEG2-OH surfactant
Formula
C23 H49 O8
C24 H45 N4 O4
Peak Listm/z
453.34413
454.34688
475.32557
Abund
227204
61497
40953
Page 8 of 14 Printed at: 4:46 PM on: 4/11/2012
Page 141 of 147
Qualitative Analysis Report
z
2
2
1
1
1
1
1
z
2
2
2
1
1
1
1
1
150
Collision Energy
0
Ionization Mode
Mixed
(M+H)+
(M+H)+
(M+H)+
Fragmentor Voltage
C42 H78 N7 O7
C42 H78 N7 O7
C42 H78 N7 O7
Ion
(M+2H)+2
(M+2H)+2
(M+2H)+2
28226
13942
3589
9962
4769
Formula
C42 H79 N7 O7
C42 H79 N7 O7
C42 H79 N7 O7
792.59499
793.59823
794.60087
814.57722
815.5795
Abund
37707
18155
4991
3538
Peak Listm/z
396.80245
397.30381
397.8056
407.79318
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
Mixed
Ion
(M+H)+
(M+H)+
(M+H)+
13285
Formula
C36 H67 N6 O6
C36 H67 N6 O6
C36 H67 N6 O6681.51686
701.49345
702.49605
Abund
15901
6519
128139
52245
12337
31984
Peak Listm/z
340.25993
340.76173
679.512
680.5146
Page 9 of 14 Printed at: 4:46 PM on: 4/11/2012
Page 142 of 147
Qualitative Analysis Report
z
1
1
z
1
1
1
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
Mixed
228.19573
392.22832
Abund
15712
97208
10246
8700
5346
7955
Peak Listm/z
158.15375
182.0092
183.01182
184.00519
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
Mixed
Hits (DB)
1
Score (DB)
86.21
Ion
(M+H)+
Formula
C12 H15 O4
2930
3608
Name
diethyl phthalate
440.19149
473.14409
647.231
Abund
28820
48943
5151
15994
3710
2906
m/z
149.02337
177.05464
178.05813
223.09651
235.13302
Peak List
Page 10 of 14 Printed at: 4:46 PM on: 4/11/2012
Page 143 of 147
Qualitative Analysis Report
z
1
1
z
1
1
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
Mixed
Score (DB)
95.1
Hits (DB)
7
Formula
C24 H39 O4
C24 H39 O4
Ion
(M+H)+
(M+H)+
Abund
23482
10595
210855
52554
Name
heptyl nonyl phthalate
Peak Listm/z
149.02318
279.15901
391.28487
392.28696
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
Mixed
Score (DB)
86.71
Hits (DB)
1
Formula
C16 H25 O
C16 H25 O
Ion
(M+H)+
(M+H)+
Abund
16441
75547
13420
4419
Name
Oxidized BHEB
Peak Listm/z
163.07531
233.19004
234.19315
343.15428
Page 11 of 14 Printed at: 4:46 PM on: 4/11/2012
Page 144 of 147
Qualitative Analysis Report
z
1
1
1
1
1
1
z
1
1
1
1
1
1
1
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
Mixed
Hits (DB)
1
Score (DB)
98.5
Ion
(M+H)+
(M+H)+
(M+H)+
Formula
C38 H77 N2 O2
C38 H77 N2 O2
C38 H77 N2 O2
10095
36756
18003
14461
12091
Name
Ethylenedistearamide
Abund
196313
81762
17062
17331
14834615.57898
680.70137
694.71778
695.72073
1194.81762
1195.82096
Peak Listm/z
593.59834
594.60119
595.60373
596.59839
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
Mixed
Hits (DB)
1
Score (DB)
99.2
Ion
(M+H)+
(M+H)+
Formula
C22 H44 N O
C22 H44 N O
3817
Name
Erucylamide
523.59827
550.62783
551.63055
Abund
67003
16059
8689
9967
3654
9173
Peak Listm/z
338.34163
339.34455
419.31525
522.59546
Page 12 of 14 Printed at: 4:46 PM on: 4/11/2012
Page 145 of 147
Qualitative Analysis Report
z
1
1
1
1
1
z
1
1
1
1
1
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
Mixed
Hits (DB)
1
Score (DB)
98.17
Ion
(M+H)+
(M+H)+
(M+H)+
Formula
C42 H64 O4 P
C33 H59 N8 O6
C33 H59 N8 O6
16347
14109
23160
Name
Oxidized Irgafos 168
665.46026
685.4349
736.51203
764.5697
Abund
33306
15256
278652
128446
30685
Peak Listm/z
649.6599
650.66318
663.45451
664.4574
Fragmentor Voltage
150
Collision Energy
0
Ionization Mode
Mixed
Ion
(M+H)+
(M+H)+
(M+H)+
23535
Formula
C40 H81 N2 O2
C40 H81 N2 O2
C40 H81 N2 O2
643.61023
722.74875
723.75216
Abund
244992
106869
24201
12797
20924
42558
Peak Listm/z
621.6297
622.63252
623.63486
624.6311
Page 13 of 14 Printed at: 4:46 PM on: 4/11/2012
Page 146 of 147
Qualitative Analysis Report
z
1
1
1
1
1
1
1
z
1
1
1
--- End Of Report ---
Hits (DB)
1
Score (DB)
98.78
Ion
(M+H)+
(M+H)+
(M+H)+
Formula
C42 H64 O3 P
C44 H59 N2 O2
C44 H59 N2 O2
Name
Irgafos 168
725.36891
733.53152
Abund
3416
62970
29164
6960
5668
3970
3646
m/z
577.51779
647.45832
648.46155
649.46455
681.42007
150
Collision Energy
0
Ionization Mode
Mixed
Peak List
Fragmentor Voltage
Ion
(M+H)+
(M+H)+
(M+H)+
14482
11327
11328
23383
13104
Formula
C36 H65 N8 O6
C36 H65 N8 O6
C36 H65 N8 O6
Abund
182089
88742
22685
16948
29547727.48163
728.48481
778.56013
792.60051
806.61671
807.61971
Peak Listm/z
705.50113
706.50401
707.50664
719.51583
Page 14 of 14 Printed at: 4:46 PM on: 4/11/2012
Page 147 of 147