CASE STUDY Headspace Gas Spectroscopy vs ... - Jordi Labs
Headspace vs. Desorption Mass Spec
CASE STUDY Headspace Gas Spectroscopy vs. Desorption Mass Spectroscopy
OBJECTIVE
The purpose of this work was to compare Headspace Gas Spectroscopy (HS-GCMS) and Desorption Mass Spectroscopy (DMS) while characterizing and identifying the organic volatiles from an unknown sample reported to be a buildup on an extruder used for polyolefin processing. CONCLUSIONS DMS is a very sensitive technique which provides valuable information about trace volatile and semivolatile components. When analyzed by HS-GCMS the low boiling compounds are preferentially evolved into the headspace gas. In general, the signal strength for the most volatile components is increased in HS-GCMS as compared to DMS due to the ability to increase sample size and its selectivity for component with higher vapor pressures. Read the following report to see the full analysis. `
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Final Report Jordi Labs LLC Case Study Headspace Gas Spectroscopy vs. Desorption Mass Spectroscopy
Date: 11/10/10 Prepared by: Dr. Mark Jordi President Jordi Labs LLC Report Number: J5169
Jordi Labs LLC Confidential
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Date Client Name Company Name Address Dear Valued Client: Please find enclosed the test results for your samples described as: 1. Unknown Extruder Build-up The following tests were performed: 1. Desorption Mass Spectroscopy (DMS) 2. Headspace Gas Chromatography Mass Spectroscopy (HS-GCMS)
Objectives The purpose of this work was to characterize and identify the organic volatiles from an unknown sample reported to be a buildup on an extruder used for polyolefin processing.
Summary of Results A large variety of components are detected in the sample by DMS including olefinic oligomers, fatty amides, and acid esters. The most abundant species included a series of lubricants including stearamide. Table 1 shows a list of the components identified.
Background DMS is a very sensitive technique which provides valuable information about trace volatile and semi-volatile components. When analyzed by HS-GCMS the low boiling compounds are preferentially evolved into the headspace gas. Because only these components are evolved, they can be identified easily and are not subject to interference by additional sample components.
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In general, the signal strength for the most volatile components is increased in HS-GCMS as compared to DMS due to the ability to increase sample size and its selectivity for component with higher vapor pressures. The advantage of DMS is that a broader range of analytes can be detected with this method.
Individual Test Results A summary of the individual test results is provided below. All accompanying data, including spectra, has been mailed in the full version of this report.
DMS: – Samples were analyzed by desorption mass spectrometry using an injection port temperature of 310ºC. This technique is very sensitive for the determination of residual solvents and additives. The mass spectrum of each peak was collected and identified using the best matching database spectrum. Identifications are based on comparison with the NIST spectral library of over 197,000 compounds. Over 50 different compounds were observed using DMS (due to the technique’s heightened sensitivity). This method is excellent for trace component analysis. A large number of the observed compounds were olefinic oligomers, fatty amides, and acid esters of various hydrocarbon tail lengths. Olefinic oligomers varied from length C10 to C44, and included both linear and branched structures. The antioxidant BHT and the two other related antioxidants were also observed in DMS. The solvents trichlorobenzene (2 isomer peaks), tetrahydrofuran, and isopropanol were also detected by DMS. A list of observed components can be found in Table 1. Compounds of a similar nature are listed as a single category (example: all fatty amides). The best two matches for all 50 of the observed components can be seen in the data section of this report.
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Table 1: Components Observed by DMS
Component
Number of Peaks
Olefinic Oligomers
15
Residual Polymer
Fatty Amides (Saturated & Unsaturated)
16
Slip Agent
Fatty Acids
7
Slip Agent
Fatty Nitriles
6
Impurities
Hydrocarbon Acid Esters
6
Unknown
BHT
1
Antioxidant
Irganox 1076
1
Antioxidant
Purpose
Structure
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Irgafos 168
1
Antioxidant
Solvents
4
Solvents
HS-GCMS
NA
– Approximately 10mg of the sample was hermetically sealed into a
headspace sampling vial. The sample is then gently heated (70°C), increasing the concentration of volatile components in the gasses trapped above the sample. A precise aliquot of the headspace gasses are then transferred to the GCMS and analyzed. The major components detected by HS-GCMS were the solvents isopropanol, tetrahydrofuran (THF), and trichlorobenzene. These components were also observed in DMS analysis, however because these compounds are preferentially evolved at the lower temperature used they are easier to identify. Headspace showed a dramatic increase in signal strength for these components and thus a lower detection limit. Also detected by HS-GCMS were a few of the shorter chain aliphatic compounds, as well as dichlorobenzene. We did not observe any of the antioxidants or higher molecular weight components. A list of observed components can be found in Table 2.
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Table 2: Components Observed by HS-GCMS
Best Matching Component
Retention Time
Match Score
Isopropanol
1.455
857
Tetrahydrofuran
2.026
933
Methyl-nonane
6.673, 6.810
895
Decane
7.187
952
Dichlorobenzene
7.598
897
Trichlorobenzene
9.025
954
Structure
Analysis Conditions This section of a Jordi report provides information on the methods used including instrument type, temperatures, solvents, sample preparation, etc. The specific conditions have been removed for this case study.
Closing Comments Deformulation of an unknown material is intended to provide a best estimate of the chemical nature of the sample. All chemical structures are supported by the evidence presented but are subject to revision upon receipt of additional evidence. Additional factors such as material processing conditions may also affect final material properties.
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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,
Mark Jordi Mark Jordi, Ph. D. President Jordi Labs LLC
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Appendix Table of Contents • •
Pages 9-67 – DMS Data Pages 68-80 – Headspace GCMS Data
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DMS RESULTS
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File : Operator : Acquired : Instrument : Sample Name: Misc Info : Vial Number:
C:\HPCHEM\1\DATA\2010\JOB2010\J5169JOR\J5169JO2.D Kevin Rowland 1 Oct 2010 13:38 using AcqMethod DESORP2 DMS Instr J5169 Jordi In House Sample Deform - Run 2 Desorp2: 50C to 320C at 15C/Min 1
Abundance
TIC: J5169JO2.D
2.9e+07 2.8e+07 2.7e+07 2.6e+07 2.5e+07 2.4e+07 2.3e+07 2.2e+07 2.1e+07 2e+07 1.9e+07 1.8e+07 1.7e+07 1.6e+07 1.5e+07 1.4e+07 1.3e+07 1.2e+07 1.1e+07 1e+07 9000000 8000000 7000000 6000000 5000000 4000000 3000000 2000000 1000000 Time-->
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
30.00
32.00
34.00
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** Search Report Page 1 of 1 ** Unknown: Scan 301 (3.463 min): J5169JO2.D Compound in Library Factor = 405 45
100
50
29 0
20
25
43 39 41
31
30
35
44 46
40
45
53 55 57 59 50
55
60
71 65
70
74 75
80
75
80
75
80
Hit 1 : Isopropyl Alcohol C3H8O; MF: 954; RMF: 968; Prob 77.4%; CAS: 67-63-0; Lib: replib; ID: 3548. 45
100
50 OH 27 0
29
26 28 20
25
43 39 41
31
30
35
44 46
40
45
59 50
55
60
65
70
Hit 2 : Isopropyl Alcohol C3H8O; MF: 926; RMF: 927; Prob 77.4%; CAS: 67-63-0; Lib: mainlib; ID: 14532. 45
100
50 OH 27 0
26 20
25
43 39 41
29 31 30
35
40
46 45
57 50
55
59 60
65
70
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** Search Report Page 1 of 1 ** Unknown: Scan 325 (3.737 min): J5169JO2.D Compound in Library Factor = 237 42
100
50 29
72
39
31 0
20
30
50 40
57
50
69 60
81 85
70
80
96 90
110 100
110
120
100
110
120
100
110
120
Hit 1 : Furan, tetrahydroC4H8O; MF: 939; RMF: 946; Prob 86.9%; CAS: 109-99-9; Lib: replib; ID: 1325. 42
100
O 50
0
72
39
27 31
20 20
30
69
50 53 57 40
50
60
70
80
90
Hit 2 : Furan, tetrahydroC4H8O; MF: 904; RMF: 910; Prob 86.9%; CAS: 109-99-9; Lib: mainlib; ID: 4018. 42
100
O 50
72 27
0
39 31 34
20
30
50 53 57 40
50
69 60
70
80
90
Page 13 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 535 (6.135 min): J5169JO2.D Compound in Library Factor = -117 57
100
43 71 50
29 32
39 53
0
20
30
40
50
60 60
77 70
85
80
91 90
112
97 100
110
127 120
130
142 140
150
Hit 1 : Nonane, 3-methylC10H22; MF: 898; RMF: 917; Prob 26.0%; CAS: 5911-04-6; Lib: replib; ID: 5419. 57
100
43
71
50 29 27 0
20
30
41
39
85
40
50
60
70
80
112
98 90
100
110
127 120
130
142 140
150
Hit 2 : Nonane, 3-methylC10H22; MF: 885; RMF: 901; Prob 26.0%; CAS: 5911-04-6; Lib: replib; ID: 5418. 57
100
43 50
29
71
41
27 39 53 0
20
30
40
50
77 60
70
80
85
113 91 90
98 100
127 110
120
130
142 140
150
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** Search Report Page 1 of 1 ** Unknown: Scan 568 (6.511 min): J5169JO2.D Compound in Library Factor = 165 43
100
57
41 50
29
71 85
0
53
37 20
30
40
50
99
77 60
70
80
90
100
142
113 110
120
130
140
150
Hit 1 : Decane C10H22; MF: 948; RMF: 948; Prob 34.6%; CAS: 124-18-5; Lib: replib; ID: 5329. 57
100 43
50
41
71 85
29 0
53 20
30
40
50
99
77 60
70
80
90
100
142
113 110
120
130
140
150
Hit 2 : Decane C10H22; MF: 937; RMF: 937; Prob 34.6%; CAS: 124-18-5; Lib: mainlib; ID: 6868. 43
100
57
50
29
41 71
27
0
85 53
20
30
40
50
99
77 60
70
80
90
100
113 110
126 120
130
142 140
150
Page 15 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 638 (7.311 min): J5169JO2.D Compound in Library Factor = -168 60
100
50
43 29
73 55
39 45 57
32 0
20
30
40
50
60
87
70
84 70
80
101 90
100
110 110
124 120
141 130
140
152 150
160
150
160
150
160
Hit 1 : Heptanoic acid C7H14O2; MF: 878; RMF: 889; Prob 71.4%; CAS: 111-14-8; Lib: replib; ID: 6687. 60
100
O 50
73 27
39 0
31 20
OH
41
30
55
87
70
45
79 40
50
60
70
84
80
94 90
101 100
113 110
130 120
130
140
Hit 2 : Heptanoic acid C7H14O2; MF: 865; RMF: 875; Prob 71.4%; CAS: 111-14-8; Lib: replib; ID: 6688. 60
100
O 73
50 41
0
55
87
39 45
27
70
31 20
30
OH
77 40
50
60
70
80
101
84 90
100
113 110
130 120
130
140
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** Search Report Page 1 of 1 ** Unknown: Scan 739 (8.464 min): J5169JO2.D Compound in Library Factor = 284 60
100
73 43
50
55
29
45
39 0
57
31 20
30
93 97
77 40
50
60
101
85
69 70
80
90
115
105
100
110
122 127 120
144
130
140
150
Hit 1 : Octanoic Acid C8H16O2; MF: 916; RMF: 917; Prob 82.8%; CAS: 124-07-2; Lib: replib; ID: 6701. 60
100
OH
73 43
50
27
O 55
39
45 57
31 0
20
30
40
50
60
85
69
101 97
70
80
90
108
100
115
110
129 120
130
144 140
150
Hit 2 : Octanoic Acid C8H16O2; MF: 905; RMF: 907; Prob 82.8%; CAS: 124-07-2; Lib: replib; ID: 6702. 60
100
OH
73 50
43
29 0
39
O
55
45
57
31 20
30
40
50
60
69 67 70
101
85 93 97 80
90
100
115 127
108 110
120
130
144 140
150
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** Search Report Page 1 of 1 ** Unknown: Scan 750 (8.589 min): J5169JO2.D Compound in Library Factor = 1047 180
100
74
50
37
50
84
54 61 0
145
109
30
40
50
60
90 70
80
90
97 100
110
120
131
120
130
156 140
150
160
170
180
190
200
190
200
190
200
Hit 1 : Benzene, 1,2,4-trichloroC6H3Cl3; MF: 961; RMF: 961; Prob 56.5%; CAS: 120-82-1; Lib: replib; ID: 22722. 182
100 Cl Cl 50 74 37 0
30
40
50 50
84
61 60
70
145
109
80
91 90
Cl 97 100
110
120
131
120
130
140
150
160
170
180
Hit 2 : Benzene, 1,2,3-trichloroC6H3Cl3; MF: 940; RMF: 949; Prob 24.1%; CAS: 87-61-6; Lib: replib; ID: 22721. 182
100 Cl
Cl
Cl
50
37 0
30
40
50 50
109
74
145
84 91
55 61 60
70
80
90
97 100
119 110
120
130
140
150
160
170
180
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** Search Report Page 1 of 1 ** Unknown: Scan 781 (8.943 min): J5169JO2.D Compound in Library Factor = 1045 180
100
74 50
109 37
84 49 55 61
0
20
30
40
145
50
60
90 70
80
90
97
120
131
100 110 120 130 140 150 160 170 180 190 200
Hit 1 : Benzene, 1,2,3-trichloroC6H3Cl3; MF: 943; RMF: 948; Prob 57.4%; CAS: 87-61-6; Lib: replib; ID: 22558. 180
100 Cl
Cl
50
Cl
74
145
109 84
37 0
50
61
26 20
30
40
50
60
90 97 70
80
90
119
131
156
100 110 120 130 140 150 160 170 180 190 200
Hit 2 : Benzene, 1,2,3-trichloroC6H3Cl3; MF: 942; RMF: 962; Prob 57.4%; CAS: 87-61-6; Lib: replib; ID: 22721. 182
100 Cl
Cl
50
Cl
37 0
20
30
40
50 50
109
74
145
84 91
55 61 60
70
80
90
97
119
100 110 120 130 140 150 160 170 180 190 200
Page 19 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 826 (9.457 min): J5169JO2.D Compound in Library Factor = 256 60
100
73 41
57
50 29
69 0
20
30
40
50
60
70
87 80
90
98 100
115
129 141
121 110
120
130
140
180
158 150
160
170
180
190
180
190
180
190
Hit 1 : Nonanoic acid C9H18O2; MF: 921; RMF: 942; Prob 85.6%; CAS: 112-05-0; Lib: replib; ID: 6695. 60
100
73 OH 41
57
50
O 29
115
69 0
87
129
98
158 20
30
40
50
60
70
80
90
100
110
120
130
140
150
160
170
Hit 2 : Nonanoic acid C9H18O2; MF: 892; RMF: 898; Prob 85.6%; CAS: 112-05-0; Lib: mainlib; ID: 25519. 60
100
73 OH 57
50
O
41 29 0
69
87
98
115
129
20
30
40
50
60
70
80
90
100
110
120
158
141
122 130
140
150
160
170
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** Search Report Page 1 of 1 ** Unknown: Scan 903 (10.336 min): J5169JO2.D Compound in Library Factor = 103 60
100
73 41 50
55
29
87
32 0
20
30
40
50
60
70
80
90
129 97 100
115 110
120
135 143 152 130
140
150
172 180 160
170
180
190
Hit 1 : n-Decanoic acid C10H20O2; MF: 894; RMF: 904; Prob 70.3%; CAS: 334-48-5; Lib: replib; ID: 6692. 60
100
73 O
41 50
57 OH
29
129 87 101
0
20
30
40
50
60
70
80
90
100
115 135 110
120
130
143
140
172
155 150
160
170
180
190
Hit 2 : n-Decanoic acid C10H20O2; MF: 892; RMF: 904; Prob 70.3%; CAS: 334-48-5; Lib: replib; ID: 6691. 60
100
73 41
O
29
50
55
OH 129 87
0
20
30
40
50
60
70
80
90
101 100
115 110
120
135 143 130
140
155 150
160
172 170
180
190
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** Search Report Page 1 of 1 ** Unknown: Scan 1032 (11.809 min): J5169JO2.D Compound in Library Factor = 167 205
100
57
50 41 29 0
67
81
91
105
87 20
30
40
50
60
70
80
220
145 115
128
141 149
161
177
189
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 1 : Butylated Hydroxytoluene C15H24O; MF: 920; RMF: 921; Prob 75.9%; CAS: 128-37-0; Lib: mainlib; ID: 125747. 205
100 OH
50 57 29 0
20
30
41 40
220 67
50
60
70
105 115
145 131 141 149
177
81
91
80
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
161
189
Hit 2 : Butylated Hydroxytoluene C15H24O; MF: 908; RMF: 919; Prob 75.9%; CAS: 128-37-0; Lib: replib; ID: 24147. 205
100 OH
50 220
57 29 0
20
30
41 40
67 50
60
70
145
177
81
91
80
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
105
119
131
161
189
Page 22 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1043 (11.934 min): J5169JO2.D Compound in Library Factor = -1067 57
100 43
71 50 29
85 205
0
91 99
32 20
30
40
50
60
70
80
112
127
140 149
177
161
196
211 220
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 1 : Pentadecane, 7-methylC16H34; MF: 760; RMF: 874; Prob 5.79%; CAS: 6165-40-8; Lib: mainlib; ID: 20901. 57
100 43
71
50 85 29 99 0
20
30
40
50
60
70
80
112 127
140
155
168
183
197
211
226
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 2 : Tetradecane C14H30; MF: 759; RMF: 908; Prob 5.57%; CAS: 629-59-4; Lib: replib; ID: 5464. 57
100 43
71 50
85 29
0
99
32 20
30
40
50
60
70
80
113
127
141
155
169
198
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Page 23 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1047 (11.980 min): J5169JO2.D Compound in Library Factor = -591 43
100
57
50
0
85
71
29
91 99
32 20
30
40
50
60
70
80
205 113
127
145
168 177
189 197
211 220
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 1 : Pentadecane, 5-methylC16H34; MF: 778; RMF: 907; Prob 8.23%; CAS: 25117-33-3; Lib: mainlib; ID: 6899. 43
100
57 85
50 29
71 99
0
20
30
40
50
60
70
80
113
127
140
168
211
226
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 2 : 1-Iodo-2-methylnonane C10H21I; MF: 763; RMF: 890; Prob 4.99%; Lib: mainlib; ID: 7023. 43
100
57 I
71
50
85 29 99 0
20
30
40
50
60
70
80
127
141 149
169
211
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Page 24 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1057 (12.094 min): J5169JO2.D Compound in Library Factor = -918 59
100
43 50 29
72 85
32 0
20
30
40
50
60
70
80
91 97
115
129
145
157
177
205 197
220
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 1 : 1-Decanol, 5,9-dimethylC12H26O; MF: 693; RMF: 795; Prob 15.4%; CAS: 91482-38-1; Lib: mainlib; ID: 2196. 41
100
59
OH 50
71
83
97 0
20
30
40
50
60
70
80
112
126 137
157 168
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 2 : Octadecane, 6-methylC19H40; MF: 670; RMF: 712; Prob 5.62%; CAS: 10544-96-4; Lib: mainlib; ID: 20572. 57
100 43 28 50
71 85 32 0
20
30
98 91
40
50
60
70
80
113
127
141
155
168
183
196
210
224
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Page 25 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1062 (12.151 min): J5169JO2.D Compound in Library Factor = -246 57
100
43 50
71 29
0
85 99
32 20
30
40
50
60
70
80
113
127
141
155
168 177
197 205
220
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 1 : Pentadecane, 3-methylC16H34; MF: 862; RMF: 900; Prob 11.0%; CAS: 2882-96-4; Lib: mainlib; ID: 20661. 57
100
43 71
50
85 99 0
20
30
40
50
60
70
80
113
197 127
141
155
168
211
226
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 2 : Hexadecane, 4-methylC17H36; MF: 848; RMF: 885; Prob 6.88%; CAS: 25117-26-4; Lib: mainlib; ID: 7930. 43
100
71 57 50 85 99 0
20
30
40
50
60
70
80
113
127
141
155
168
197 183
211
225
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Page 26 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1091 (12.482 min): J5169JO2.D Compound in Library Factor = 101 57
100
43
71 50
85
29
99 0
20
30
40
50
60
70
80
113
127
141
155
169
183
197
226
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Hit 1 : Hexadecane C16H34; MF: 953; RMF: 953; Prob 24.5%; CAS: 544-76-3; Lib: replib; ID: 5518. 57
100 43
71 50
85
29 0
99
32 20
30
40
50
60
70
80
113
127
141
155
169
183
197
226
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Hit 2 : Tetradecane C14H30; MF: 933; RMF: 944; Prob 11.2%; CAS: 629-59-4; Lib: replib; ID: 5464. 57
100 43
71 50
85 29
0
99
32 20
30
40
50
60
70
80
113
127
141
155
169
198
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Page 27 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1144 (13.087 min): J5169JO2.D Compound in Library Factor = -493 57
100
43
50
71 29 85
0
20
30
98
61
32 40
50
60
70
80
113
127
145
155
168
182 191
205
220
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Hit 1 : Tetradecane C14H30; MF: 834; RMF: 913; Prob 7.89%; CAS: 629-59-4; Lib: replib; ID: 5464. 57
100 43
71 50
85 29
0
99
32 20
30
40
50
60
70
80
113
127
141
155
198
169
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Hit 2 : Hexadecane C16H34; MF: 833; RMF: 895; Prob 7.58%; CAS: 544-76-3; Lib: replib; ID: 5518. 57
100 43
71 50
85
29 0
99
32 20
30
40
50
60
70
80
113
127
141
155
169
183
197
226
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Page 28 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1211 (13.852 min): J5169JO2.D Compound in Library Factor = -457 100
57
43
29
50
70 61
83
98 112
32 0
20
30
40
50
60
70
80
145
127
159 169 177 185
205
220
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 1 : Octanoic acid, octyl ester C16H32O2; MF: 801; RMF: 840; Prob 29.1%; CAS: 2306-88-9; Lib: replib; ID: 776. 41
100 29
O
57
50
O 70 61
145
83 89
0
20
30
40
50
60
70
80
101
112
127 157
171
185
200
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 2 : Octanoic acid, 2-ethylhexyl ester C16H32O2; MF: 772; RMF: 798; Prob 8.25%; CAS: 63321-70-0; Lib: replib; ID: 5152. 100
57
41 29
O
70 50 O
127 83 0
60
24 20
30
40
50
60
87 70
80
112 101
145
157
170
183
199
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Page 29 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1227 (14.035 min): J5169JO2.D Compound in Library Factor = -110 57
100
43 71
50
85 29 99
0
20
40
60
80
100
113
127
120
141 140
155
169
160
183 180
197
211
200
254
225 220
240
260
Hit 1 : Octadecane C18H38; MF: 942; RMF: 943; Prob 15.6%; CAS: 593-45-3; Lib: replib; ID: 5445. 57
100
43
71 85
50
99
29 0
113
32 20
40
60
80
100
127
120
141 140
155
169
160
183 180
197 200
211
254
225 220
240
260
220
240
260
Hit 2 : Nonadecane C19H40; MF: 939; RMF: 951; Prob 13.8%; CAS: 629-92-5; Lib: replib; ID: 5489. 57
100 43
71 85
50
29 0
20
99 40
60
80
100
113
127
120
141 140
155 160
169
183 180
197 200
Page 30 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1276 (14.594 min): J5169JO2.D Compound in Library Factor = -591 43
100
57
50
29
71 83 97
32 0
20
30
40
50
60
70
80
112
127
141
159 155
173 183
205
220
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 1 : Decanoic acid, octyl ester C18H36O2; MF: 774; RMF: 823; Prob 10.7%; CAS: 2306-92-5; Lib: mainlib; ID: 5210. 43
100
O 29
O
55
50
71 61
83
129
97 0
20
30
40
50
60
70
80
173
112 143
155 185
199
213
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 2 : Decanoic acid, decyl ester C20H40O2; MF: 767; RMF: 809; Prob 8.15%; CAS: 1654-86-0; Lib: replib; ID: 1614. 43
100
O O
29
55
50
69 61 0
20
30
40
50
60
70
83
80
97
111
129 140
155
173 185
199 207
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Page 31 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1294 (14.800 min): J5169JO2.D Compound in Library Factor = -197 43
100
57
29
50
71
97 110
83
124 32 0
20
30
40
50
60
70
80
138
152
166
180
194
208
222
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 1 : Hexadecanenitrile C16H31N; MF: 879; RMF: 883; Prob 23.2%; CAS: 629-79-8; Lib: replib; ID: 806. 41
100
N 57
29
97 50 69
110 83
124 138
0
20
30
40
50
60
70
80
152
166
180
194
208
222
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 2 : Pentadecanenitrile C15H29N; MF: 878; RMF: 880; Prob 22.3%; CAS: 18300-91-9; Lib: mainlib; ID: 2068. 41
100
N 29
57 97
50 69
83
110 124 138
0
20
30
40
50
60
70
80
152
166
180
194
208
222
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Page 32 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1307 (14.948 min): J5169JO2.D Compound in Library Factor = -113 74
100
87 43
50
55 29 83 0
20
40
60
80
97
115 129
100
120
143 140
157 171 185 199 213 227 239 160
180
200
220
240
270 260
280
Hit 1 : Hexadecanoic acid, methyl ester C17H34O2; MF: 915; RMF: 916; Prob 42.0%; CAS: 112-39-0; Lib: replib; ID: 9000. 74
100
87 50
O
43 55
29
83 0
O
20
40
60
80
97
115 129
100
120
143 140
270
227 239 157 171 185 199 213 160
180
200
220
240
260
280
Hit 2 : Hexadecanoic acid, methyl ester C17H34O2; MF: 901; RMF: 902; Prob 42.0%; CAS: 112-39-0; Lib: replib; ID: 9001. 74
100
O 87
43
O
50
143
55
29
83 0
20
40
60
80
97 100
115
129
120
270
227 239 157 171 185 199 213 140
160
180
200
220
240
260
280
Page 33 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1341 (15.336 min): J5169JO2.D Compound in Library Factor = -168 59
100
50 72
43 55
29 0
69
32 20
30
40
50
60
70
86 80
97
114
128 137 149
170
184
198
227
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Hit 1 : Dodecanamide C12H25NO; MF: 872; RMF: 880; Prob 64.8%; CAS: 1120-16-7; Lib: mainlib; ID: 24927. 59
100
NH2
O
50 72 29 0
20
30
43 55 40
50
60
86 70
80
100
114
128
142
156
170
184
199
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Hit 2 : Tetradecanamide C14H29NO; MF: 845; RMF: 849; Prob 19.1%; CAS: 638-58-4; Lib: mainlib; ID: 24922. 59
100
O
NH2
50
72 41 55
29 0
20
30
40
50
60
86 70
80
98
114
128
142
156
170
184
198 210
227
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Page 34 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1357 (15.519 min): J5169JO2.D Compound in Library Factor = -113 57
100 43
71 50
85 29 99
0
20
40
60
80
100
113 127 141 155 169 183 197 211 225 239 253 120
140
160
180
200
220
240
260
282 280
Hit 1 : Heneicosane C21H44; MF: 940; RMF: 942; Prob 13.2%; CAS: 629-94-7; Lib: replib; ID: 5723. 57
100
71 43
85
50
99
29 0
20
40
60
80
100
113
127 141 155 169 183 197 211 225 239 253 267
120
140
160
180
200
220
240
260
280
Hit 2 : Eicosane C20H42; MF: 940; RMF: 940; Prob 13.2%; CAS: 112-95-8; Lib: replib; ID: 5706. 57
100
71 43
85
50
99 29 0
20
40
60
80
100
113
127 141 155 169 183 197 211 225 239 253
120
140
160
180
200
220
240
260
282 280
Page 35 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1408 (16.101 min): J5169JO2.D Compound in Library Factor = -377 59
100 43
50 72
29
85 0
20
40
60
80
97
111 122 136 150 164 178
100
120
140
160
180
198 200
220 234 220
240
263 260
281 280
Hit 1 : 9-Octadecenamide C18H35NO; MF: 772; RMF: 773; Prob 33.4%; CAS: 3322-62-1; Lib: mainlib; ID: 2451. 41
100
O
55 83 50
NH2
72 47 97
0
20
40
60
80
122 112
100
120
136 140
150 164 178 192 206 220 234 248 263 160
180
200
220
240
260
281 280
Hit 2 : Nonadecanamide C19H39NO; MF: 732; RMF: 745; Prob 7.74%; CAS: 58185-32-3; Lib: mainlib; ID: 24635. 59
100
NH2 43
O
50
72 29 83
0
20
40
60
80
97
100
110
124 120
138 152 166 180 194 208 222 236 250 140
160
180
200
220
240
268 279 260
280
Page 36 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1423 (16.272 min): J5169JO2.D Compound in Library Factor = -117 41
100
57
97
50
29
110
70 83
124 138
0
20
40
60
80
100
120
140
152 166 180 194 208 222 236 160
180
200
220
250 264
240
260
Hit 1 : Octadecanenitrile C18H35N; MF: 899; RMF: 899; Prob 27.0%; CAS: 638-65-3; Lib: replib; ID: 1691. 43
100
57 N
29
97
50 70
0
20
40
60
110
83
80
100
124
120
138 140
152 166 180 194 208 222 236 160
180
200
220
250
240
265 260
Hit 2 : Heptadecanenitrile C17H33N; MF: 892; RMF: 893; Prob 20.7%; CAS: 5399-02-0; Lib: replib; ID: 5535. 43
100
57
97
N 110
50
70
124
83
29
0
138
152
166 180
194
208
222 236 250
20
40
60
80
100
120
140
160
180
200
220
240
260
Page 37 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1434 (16.398 min): J5169JO2.D Compound in Library Factor = 196 74
100
87 43
50
55 29 83 0
20
40
60
80
97 100
143 111
129
120
157 171 185 199 213 227 241 255 267 140
160
180
200
220
240
260
298 280
300
Hit 1 : Octadecanoic acid, methyl ester C19H38O2; MF: 938; RMF: 938; Prob 54.9%; CAS: 112-61-8; Lib: mainlib; ID: 35262. 74
100
O
87 50
43
O 55
29 83 0
20
40
60
80
97 111 100
129
120
143 140
298
255 267 157 171 185 199 213 227 241 160
180
200
220
240
260
280
300
Hit 2 : Octadecanoic acid, methyl ester C19H38O2; MF: 927; RMF: 927; Prob 54.9%; CAS: 112-61-8; Lib: replib; ID: 9041. 74
100
87
O O
50 43
55 83
29 0
20
143
40
60
80
97 100
111
129
120
157 171 185 140
160
180
199 200
213 227 241 220
240
255
298 267
260
280
300
Page 38 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1461 (16.706 min): J5169JO2.D Compound in Library Factor = 103 43
100
60 50
29
73
69 83
129
97 111
0
20
40
60
80
100
143 157 171 185 199 213 227 241 255
120
140
160
180
200
220
240
260
284 280
Hit 1 : Octadecanoic acid C18H36O2; MF: 894; RMF: 895; Prob 55.2%; CAS: 57-11-4; Lib: replib; ID: 1699. 43
100
60
O
73
55 OH 29
50
69 83
0
20
40
60
80
129 97
100
115
143 157 171
120
140
160
284
185 199 213 227
180
200
220
241 255 267 240
260
280
Hit 2 : Octadecanoic acid C18H36O2; MF: 883; RMF: 883; Prob 55.2%; CAS: 57-11-4; Lib: replib; ID: 2523. 43
100
60
73 O OH
50
129
69 83 29
0
20
97 115
40
60
80
100
120
284
185 143 140
157 160
171 180
241 199
213 227
200
220
255 267 240
260
280
Page 39 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1474 (16.854 min): J5169JO2.D Compound in Library Factor = -101 59
100
72
50 43 55
29 0
20
86 40
60
80
98 100
114 128 120
142 156 170 184 198 212 226 140
160
180
200
220
255 240
260
Hit 1 : Tetradecanamide C14H29NO; MF: 886; RMF: 905; Prob 59.9%; CAS: 638-58-4; Lib: mainlib; ID: 24922. 59
100
O
NH2
50
72 41 55
29 0
20
40
86
60
80
98 100
184 114 128 142 198 210 156 170 120
140
160
180
200
227 220
240
260
Hit 2 : Hexadecanamide C16H33NO; MF: 856; RMF: 857; Prob 16.6%; CAS: 629-54-9; Lib: mainlib; ID: 24924. 59
100
O
NH2
50
72 43 29 0
20
86 40
60
80
98 100
114 128 120
142 156 170 184 198 212 226 238 140
160
180
200
220
240
255 260
Page 40 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1485 (16.980 min): J5169JO2.D Compound in Library Factor = -1120 73
43
100
55 50
29 87
69
97 111 0
20
40
60
80
100
129 143
120
140
171 185 199 213 227 241 255 269 284 298 312 160
180
200
220
240
260
280
300
320
300
320
300
320
Hit 1 : Octadecanoic acid C18H36O2; MF: 739; RMF: 752; Prob 8.30%; CAS: 57-11-4; Lib: replib; ID: 1699. 43
100
O
60 73 55
OH 29
50
69 83
0
20
40
60
80
129 97
115
100
143 157 171
120
140
160
284
185
180
199 213 227 200
220
241 255 267 240
260
280
Hit 2 : Oleic Acid C18H34O2; MF: 734; RMF: 753; Prob 6.69%; CAS: 112-80-1; Lib: replib; ID: 4240. 55
100
HO 41
69
O
50 73 83
29
97 0
20
40
60
80
111
100
129
120
140
264
157 171 185 199 213 228 160
180
200
220
240
260
282 280
Page 41 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1523 (17.414 min): J5169JO2.D Compound in Library Factor = -602 59
100
50
43
55
72
29 0
20
83 40
60
97
80
100
122 136 150 164 178 192 206 120
140
160
180
200
226 220
248 262 240
260
291 280
300
280
300
Hit 1 : Dodecanamide C12H25NO; MF: 760; RMF: 816; Prob 20.1%; CAS: 1120-16-7; Lib: mainlib; ID: 24927. 59
100
NH2
O
50 72 29 0
20
43 55 40
86
60
80
100 114 128 142 156 170 184 199 100
120
140
160
180
200
220
240
260
Hit 2 : 9-Octadecenamide C18H35NO; MF: 758; RMF: 759; Prob 18.6%; CAS: 3322-62-1; Lib: mainlib; ID: 2451. 41
100
O
55 83 50
NH2
72 47 97
0
20
40
60
80
100
122 112 120
136 140
150 164 178 192 206 220 234 248 263 160
180
200
220
240
260
281 280
300
Page 42 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1535 (17.551 min): J5169JO2.D Compound in Library Factor = -104 43
100
57
50
97
70
29
110
83
0
20
40
60
80
124
100
120
138 152 166 180 194 208 222 236 250 264 278 293 140
160
180
200
220
240
260
280
300
Hit 1 : Nonadecanenitrile C19H37N; MF: 906; RMF: 911; Prob 36.9%; CAS: 28623-46-3; Lib: mainlib; ID: 6885. 43
100
57 N
50
97
29
70
110 124
83 0
20
40
60
80
138 152 166 180 194 208 222 236 250 100
120
140
160
180
200
220
240
264 279 260
280
300
Hit 2 : Eicosanenitrile C20H39N; MF: 890; RMF: 890; Prob 21.2%; CAS: 4616-73-3; Lib: mainlib; ID: 5477. 43
100
57
N
29
50
97
70
110
83 0
20
40
60
80
100
124
120
138 152 166 180 194 208 222 236 250 264 140
160
180
200
220
240
260
278 280
294 300
Page 43 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1539 (17.596 min): J5169JO2.D Compound in Library Factor = 177 74
100
87 43 50 55 29 0
20
83 97 40
60
80
111 129
100
120
143 157 171 185 199 213 227 241 255 269 283 295
140
160
180
200
220
240
260
280
300
326 320
340
Hit 1 : Eicosanoic acid, methyl ester C21H42O2; MF: 930; RMF: 933; Prob 56.4%; CAS: 1120-28-1; Lib: replib; ID: 9005. 74
100
87 43 50
O O
55 29
69 83 97
0
20
40
60
80
143 111 129
100
120
326
283 295 157 171 185 199 213 227 241 255 269
140
160
180
200
220
240
260
280
300
320
340
Hit 2 : Eicosanoic acid, methyl ester C21H42O2; MF: 921; RMF: 921; Prob 56.4%; CAS: 1120-28-1; Lib: replib; ID: 9006. 74
100
87 50
O
43
O 55 69
29 0
20
40
60
83 97 80
143 111 129
100
120
140
157 171 185 199 213 227 241 255 269 283 295 160
180
200
220
240
260
280
300
326 320
340
Page 44 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1566 (17.905 min): J5169JO2.D Compound in Library Factor = -625 41
100
50
59
72
29
83
0
97 111 126 140 152 166 180 194 207 222 236 250 262
20
40
60
80
100
120
140
160
180
200
220
240
260
281 298
320
280
300
320
300
320
Hit 1 : 9-Octadecenamide C18H35NO; MF: 765; RMF: 769; Prob 10.1%; CAS: 3322-62-1; Lib: mainlib; ID: 2451. 41
100
O
55 83 50
NH2
72 47 122
97 0
20
40
60
80
112
100
120
136
150 164 178 192 206 220 234 248 263
140
160
180
200
220
240
260
281 280
Hit 2 : Nonadecanamide C19H39NO; MF: 759; RMF: 778; Prob 7.91%; CAS: 58185-32-3; Lib: mainlib; ID: 24635. 59
100
NH2 43
O
50
72 29 83
0
20
40
60
80
97
110
100
124
120
138 152 166 180 194 208 222 236 250 140
160
180
200
220
240
260
279 280
297 300
320
Page 45 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1578 (18.042 min): J5169JO2.D Compound in Library Factor = -253 57
100
43 71 85
50
29 0
20
99
40
60
80
100
113 127 141 155 169 183 197 211 225 239 253 267 281 295 120
140
160
180
200
220
240
260
280
300
338 320
340
Hit 1 : Tetracosane C24H50; MF: 883; RMF: 902; Prob 8.16%; CAS: 646-31-1; Lib: replib; ID: 5493. 57
100 43
71 50
85
29 0
20
99 40
60
80
100
113 127 141 155 169 183 197 211 225 239 253 267 281 295 309 120
140
160
180
200
220
240
260
280
300
338
320
340
320
340
Hit 2 : Heneicosane C21H44; MF: 879; RMF: 885; Prob 6.89%; CAS: 629-94-7; Lib: replib; ID: 5723. 57
100
71 43
85
50
99
29 0
20
40
60
80
100
113
127 141 155 169 183 197 211 225 239 253 267
120
140
160
180
200
220
240
260
296 280
300
Page 46 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1587 (18.144 min): J5169JO2.D Compound in Library Factor = -138 59
100
72 50 43 55 29 0
20
86 40
60
80
98 100
114 128 120
142 156 170 184 198 212 226 240 254 266 140
160
180
200
220
240
260
283 280
Hit 1 : Tetradecanamide C14H29NO; MF: 873; RMF: 899; Prob 60.3%; CAS: 638-58-4; Lib: mainlib; ID: 24922. 59
100
O
NH2
50
72 41 55
29 0
20
40
86
60
80
98 100
184 114 128 142 198 210 156 170 120
140
160
180
200
227 220
240
260
280
Hit 2 : Octadecanamide C18H37NO; MF: 833; RMF: 833; Prob 14.0%; CAS: 124-26-5; Lib: mainlib; ID: 24926. 59
100
O NH2
50
72 43 55
29 0
20
40
60
86 98 80
100
114 128 120
142 156 170 184 198 212 226 240 254 266 140
160
180
200
220
240
260
283 280
Page 47 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1644 (18.795 min): J5169JO2.D Compound in Library Factor = -197 55
100
41
69 50
83 97
29
122
136
111 0
20
40
60
80
100
120
150 164 178 192 206 220 234 248 262 276 290 304 319 140
160
180
200
220
240
260
280
300
320
Hit 1 : Oleanitrile C18H33N; MF: 831; RMF: 878; Prob 59.2%; Lib: mainlib; ID: 2385. 41
100
55
N 50
122
69
29
83
136 97 150
110 0
20
40
60
80
100
120
140
164 178 192 206 220 234
160
180
200
220
248
240
263 260
280
300
320
Hit 2 : Hexadecenenitrile C16H29N; MF: 773; RMF: 853; Prob 10.9%; CAS: 88592-11-4; Lib: mainlib; ID: 5511. 43
100
57 N 50
29
69 83
97 110
122 136
150 164 178
192
206 220 234
0
20
40
60
80
100
120
140
160
180
200
220
240
260
280
300
320
Page 48 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1651 (18.875 min): J5169JO2.D Compound in Library Factor = -168 43 57
100
50 29
0
97
70
20
110
83
40
60
80
124
100
120
138 152 140
166 180 194 208 222 236 250 264 278 292
160
180
200
220
240
260
280
354
311
300
320
340
360
320
340
360
Hit 1 : Eicosanenitrile C20H39N; MF: 871; RMF: 879; Prob 49.4%; CAS: 4616-73-3; Lib: mainlib; ID: 5477. 43
100
57
N
29
50
97
70
110
83 0
20
40
60
80
100
124
120
138 152 140
166 180 194 208 222 236 250 264
160
180
200
220
240
260
278 294 280
300
Hit 2 : Nonadecanenitrile C19H37N; MF: 854; RMF: 877; Prob 27.0%; CAS: 28623-46-3; Lib: replib; ID: 1685. 43
100
57
N
29 50
97 70 83
0
20
40
60
80
110
100
124
120
138 152 140
166 180 194 208 222 236 250
160
180
200
220
240
264 279
260
280
300
320
340
360
Page 49 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1661 (18.989 min): J5169JO2.D Compound in Library Factor = -402 59
100
43 55
50
72 29
0
20
83
40
60
97
80
111 128
100
120
152 140
171 185
160
180
207 222 236 200
220
254 268 284 297
240
260
280
300
320 320
Hit 1 : Nonadecanamide C19H39NO; MF: 787; RMF: 799; Prob 35.1%; CAS: 58185-32-3; Lib: mainlib; ID: 24635. 59
100
NH2 43
O
50
72 29
97
83 0
20
40
60
80
110
100
124
120
138 152 166 180 194 208 222 236 250 140
160
180
200
220
240
260
279 280
297 300
320
300
320
Hit 2 : 9-Octadecenamide C18H35NO; MF: 754; RMF: 758; Prob 9.17%; CAS: 3322-62-1; Lib: mainlib; ID: 2451. 41
100
O
55 83 50
NH2
72 47 97
0
20
40
60
80
100
122 112 120
136
150 164 178 192 206 220 234 248 263
140
160
180
200
220
240
260
281 280
Page 50 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1675 (19.149 min): J5169JO2.D Compound in Library Factor = -509 43
100
57
71
50 29
85 97 111
0
20
40
60
80
100
125 138 152
120
140
171 185
160
180
207 222 236 250 263 200
220
240
260
320
281 280
300
320
Hit 1 : Octadecane, 1-(ethenyloxy)C20H40O; MF: 792; RMF: 798; Prob 8.41%; CAS: 930-02-9; Lib: replib; ID: 2069. 43
100
57 O
29 50
69
83 97 111
0
20
40
60
80
100
125 140 154 168 182 196 208 224 236 252
120
140
160
180
200
220
240
260
281 296 280
300
320
Hit 2 : 10-Undecenoic acid, octyl ester C19H36O2; MF: 790; RMF: 804; Prob 7.76%; CAS: 28080-85-5; Lib: mainlib; ID: 2418. 41
100
55 O O
29
50
69
83
97 0
20
40
60
80
100
112
124
120
149 166 140
160
185 180
211 225 240 200
220
240
278 260
280
296 300
320
Page 51 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1684 (19.252 min): J5169JO2.D Compound in Library Factor = -246 55
100 41
69 50
83
29
97 111
0
20
40
60
80
100
125 138
120
140
152 165 160
185 180
207 222 236 250 263 277 291 200
220
240
260
280
300
320
340
320
340
Hit 1 : Erucic acid C22H42O2; MF: 864; RMF: 864; Prob 20.7%; CAS: 112-86-7; Lib: mainlib; ID: 16740. 55
100
O 41
OH
69 83
50
97
29
111 0
20
40
60
80
100
125
120
139 152 165 179 195207 222 236 250 263 278 291
320
140
300
320
340
300
320
340
160
180
200
220
240
260
280
338
Hit 2 : Oleic Acid C18H34O2; MF: 850; RMF: 865; Prob 13.0%; CAS: 112-80-1; Lib: replib; ID: 856. 41
100
HO
55
O
29
50
69 83 97 111
0
20
40
60
80
100
123 137 151 166 179 193 208 220 235
120
140
160
180
200
220
240
264 260
282 280
Page 52 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1713 (19.583 min): J5169JO2.D Compound in Library Factor = -301 59
100
72 50
43 55 29
0
20
86 40
60
80
98 100
114 128 120
142 156 170 184 198 212 226 240 254 268 282 294 311 140
160
180
200
220
240
260
280
300
320
Hit 1 : Tetradecanamide C14H29NO; MF: 844; RMF: 871; Prob 60.4%; CAS: 638-58-4; Lib: mainlib; ID: 24922. 59
100
O
NH2
50
72 41 55
29 0
20
40
86
60
80
98 100
184 114 128 142 198 210 227 156 170 120
140
160
180
200
220
240
260
280
300
320
300
320
Hit 2 : Dodecanamide C12H25NO; MF: 821; RMF: 855; Prob 22.0%; CAS: 1120-16-7; Lib: mainlib; ID: 24927. 59
100
NH2
O
50 72 29 0
20
43 55 40
60
86 80
100 114 128 142 156 170 184 199 100
120
140
160
180
200
220
240
260
280
Page 53 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1742 (19.914 min): J5169JO2.D Compound in Library Factor = -591 43
100
55
69
50 29
83
97 111
0
20
50
80
136 152 166180
110
140
170
207 222236 200
230
276 290304 320 260
290
320
347 350
382 380
Hit 1 : Nonadecanamide C19H39NO; MF: 779; RMF: 808; Prob 13.0%; CAS: 58185-32-3; Lib: mainlib; ID: 24635. 59
100
NH2 43
O
50
72 29 83
0
20
50
97
80
110
124
110
138 152 166 180 194208 222236 250 140
170
200
230
279 297
260
290
320
350
380
320
350
380
Hit 2 : Oleic Acid C18H34O2; MF: 772; RMF: 796; Prob 9.98%; CAS: 112-80-1; Lib: replib; ID: 856. 41
100
HO
55
O
29
50
69 83 97 111
0
20
50
80
110
151 166 140
170
220 235 200
230
264 260
282 290
Page 54 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1748 (19.982 min): J5169JO2.D Compound in Library Factor = -457 59
100
50
72
43
29 0
20
83 40
60
80
97
114 128
100
120
170 184 140
160
180
282 296
208 222 236 250 264 200
220
240
260
280
300
325 320
Hit 1 : Dodecanamide C12H25NO; MF: 809; RMF: 843; Prob 38.2%; CAS: 1120-16-7; Lib: mainlib; ID: 24927. 59
100
NH2
O
50 72 29 0
20
43 55 40
86
60
80
100 114 128 142 156 170 184 199 100
120
140
160
180
200
220
240
260
280
300
320
Hit 2 : Nonadecanamide C19H39NO; MF: 788; RMF: 792; Prob 16.3%; CAS: 58185-32-3; Lib: mainlib; ID: 24635. 59
100
NH2 43
O
50
72 29 83
0
20
40
60
80
97
110
100
124
120
138 152 166 180 194 208 222 236 250 140
160
180
200
220
240
260
279 280
297 300
320
Page 55 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1791 (20.473 min): J5169JO2.D Compound in Library Factor = -175 59
100
72 50
41
29 0
20
83 40
60
80
97 112 126 100
120
140 154 170 184 198 212 226 240 254 140
160
180
200
220
240
260
277 294 308 320 337 280
300
320
340
Hit 1 : 13-Docosenamide, (Z)C22H43NO; MF: 826; RMF: 826; Prob 48.1%; CAS: 112-84-5; Lib: replib; ID: 6556. 59
100
O H2N
72 50
41 83
29 0
20
40
60
80
97
100
337
112 126 120
154 140
184 198 212
160
180
200
220
234 249 262 276 294 240
260
280
300
320 320
340
Hit 2 : 13-Docosenamide, (Z)C22H43NO; MF: 812; RMF: 814; Prob 48.1%; CAS: 112-84-5; Lib: mainlib; ID: 24934. 59
100
O
72
50
41
126 83 97
29 0
H2N
20
112 140 154
40
60
80
100
120
140
168 184 198
160
180
200
221 220
240 240
263 277 260
280
294 300
320 320
337
340
Page 56 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1816 (20.759 min): J5169JO2.D Compound in Library Factor = -229 59
100
72
50
43
29 0
20
86 98 114 128 40
60
80
100
120
142 156 170 184 198 212 226 240 254 268 282 296 310
339
140
340
160
180
200
220
240
260
280
300
320
Hit 1 : Tetradecanamide C14H29NO; MF: 835; RMF: 855; Prob 42.7%; CAS: 638-58-4; Lib: mainlib; ID: 24922. 59
100
O
NH2
50
72 41 29
0
20
86 40
60
80
128 184 98 114 198 210 227 142 156 170 100
120
140
160
180
200
220
240
260
280
300
320
340
Hit 2 : Dodecanamide C12H25NO; MF: 828; RMF: 857; Prob 32.7%; CAS: 1120-16-7; Lib: mainlib; ID: 24927. 59
100
NH2
O
50 72 29 0
20
43 86 40
60
80
100 114 128 142 156 170 184 199 100
120
140
160
180
200
220
240
260
280
300
320
340
Page 57 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1849 (21.135 min): J5169JO2.D Compound in Library Factor = -394 59
100
43
50
72
29 0
20
83
40
60
80
97
114 128
100
120
152 166 184
140
160
180
207 222 236 249 263 281 296 310 324 200
220
240
260
280
300
320
353 340
360
Hit 1 : Nonadecanamide C19H39NO; MF: 791; RMF: 797; Prob 31.2%; CAS: 58185-32-3; Lib: mainlib; ID: 24635. 59
100
NH2 43
O
50
72 29 83
0
20
40
60
80
97
110
100
124
138 152 166 180 194 208 222 236 250
279 297
140
280
120
160
180
200
220
240
260
300
320
340
360
300
320
340
360
Hit 2 : 9-Octadecenamide, (Z)C18H35NO; MF: 781; RMF: 782; Prob 22.0%; CAS: 301-02-0; Lib: mainlib; ID: 24937. 59
100
O
72
50
H2N
41 83 98 114
29 0
20
40
60
80
100
120
154 170 184 198 140
160
180
200
220 238 220
240
264 260
281 280
Page 58 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1889 (21.592 min): J5169JO2.D Compound in Library Factor = -388 59
100
72 50
43
29 0
83
20
50
80
97
114
154 170 184
110
140
170
207 226 200
249 263 277 291 305 322
230
260
290
348 365
320
350
380
320
350
380
320
350
380
Hit 1 : 9-Octadecenamide, (Z)C18H35NO; MF: 803; RMF: 823; Prob 42.4%; CAS: 301-02-0; Lib: replib; ID: 6559. 59
100
O
72 H2N
50
41
81
29 0
20
50
80
98 112 126 110
140 154
168 184 198
140
170
200
222 238 230
264 281 260
290
Hit 2 : 9-Octadecenamide, (Z)C18H35NO; MF: 792; RMF: 796; Prob 42.4%; CAS: 301-02-0; Lib: mainlib; ID: 24937. 59
100
O
72
50
H2N
41 83 98 114
29 0
20
50
80
110
154 170 184 198 140
170
200
220 238 230
264 260
281 290
Page 59 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1896 (21.672 min): J5169JO2.D Compound in Library Factor = -211 59
100
72
50 43
29 0
20
86 98 114 128 50
80
110
142 156 170 184
140
170
207 226 240 254 268 282 200
230
260
290
310 324 338 320
367
350
380
350
380
Hit 1 : Dodecanamide C12H25NO; MF: 850; RMF: 868; Prob 55.8%; CAS: 1120-16-7; Lib: mainlib; ID: 24927. 59
100
NH2
O
50 72 29 0
20
43 86 50
80
100 114 128 142 156 170 184 199 110
140
170
200
230
260
290
320
Hit 2 : Octadecanamide C18H37NO; MF: 813; RMF: 822; Prob 13.6%; CAS: 124-26-5; Lib: mainlib; ID: 24926. 59
100
O NH2
50
72 43 29
0
20
86 98 114 128 142 156 170 184 198 212 226 240 254 50
80
110
140
170
200
230
260
283 290
320
350
380
Page 60 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1918 (21.923 min): J5169JO2.D Compound in Library Factor = -570 43 59
100
72
50 29
83
97 111
0
20
50
80
128 147 167 184
110
140
170
207 200
222 230
253 260
281 290
320 337 355
382 405
320
350
380
410
320
350
380
410
Hit 1 : 9-Octadecenamide C18H35NO; MF: 764; RMF: 778; Prob 32.2%; CAS: 3322-62-1; Lib: mainlib; ID: 2451. 41
100
O
55 83
NH2 50
72
97 0
20
50
80
122 112 110
150 140
220
178 170
200
230
263 281 260
290
Hit 2 : Nonadecanamide C19H39NO; MF: 744; RMF: 785; Prob 14.7%; CAS: 58185-32-3; Lib: mainlib; ID: 24635. 59
100
NH2 43 50
O 72
29 83 0
20
50
80
97
110 110
138 140
222
166 170
200
230
250 260
279 297 290
320
350
380
410
Page 61 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1985 (22.688 min): J5169JO2.D Compound in Library Factor = -117 57
100 43
71 85
50
99
29 0
20
50
80
113 127
110
141 155 169 183 197211
140
170
200
225239253267281295 309323337351365379393 230
260
290
320
350
380
Hit 1 : Tetratetracontane C44H90; MF: 922; RMF: 922; Prob 9.61%; CAS: 7098-22-8; Lib: mainlib; ID: 20872. 57
100 43
71 50
85
97
29 0
20
50
80
113 127 110
141 155 169 183197 211225239 253267281295
140
170
200
230
260
290
309323337351365379393 320
350
380
Hit 2 : Nonacosane C29H60; MF: 916; RMF: 917; Prob 7.55%; CAS: 630-03-5; Lib: replib; ID: 5696. 57
100
43
71 85
50
99
29 0
20
50
80
113 127
110
141 155 169 183 197211
140
170
200
225239 253267281 295309323337351365 379 230
260
290
320
350
380
Page 62 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1985 (22.688 min): J5169JO2.D Compound in Library Factor = -161 57
100 43
71 85
50
99
29 0
20
50
80
113 127
110
141 155 169 183197 211225
140
170
200
239253267281295309323337 351365379393
230
260
290
320
350
380
Hit 1 : Tetratetracontane C44H90; MF: 923; RMF: 923; Prob 9.79%; CAS: 7098-22-8; Lib: mainlib; ID: 20872. 57
100 43
71 50
85
97
29 0
20
50
80
113 127 110
141 155 169 183197 211225239 253267281295
140
170
200
230
260
290
309323337351365379393 320
350
380
Hit 2 : Heptacosane C27H56; MF: 917; RMF: 918; Prob 7.69%; CAS: 593-49-7; Lib: replib; ID: 5462. 57
100 43
71 50 85 99
29 0
20
50
80
113 127 141
110
140
155 169183 197211225 239253267281295309323 170
200
230
260
290
320
380 350
380
Page 63 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 2139 (24.446 min): J5169JO2.D Compound in Library Factor = -1187 57
100
43 50
29 0
69
20
83
60
219
147
97 100
140
232 180
220
263
301
260
300
502
405 427 340
380
420
460
500
Hit 1 : Bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propyl] maleate C38H56O6; MF: 616; RMF: 675; Prob 20.6%; Lib: mainlib; ID: 20093. 57
100
O O O
50
O
HO
OH
41 69 0
20
60
147
91 100
140
189 180
219
246
220
263
297
260
300
344 362 340
425 380
420
478 460
500
Hit 2 : 4-(3,5-Di-tert-butyl-4-hydroxyphenyl)butyl acrylate C21H32O3; MF: 593; RMF: 643; Prob 7.53%; CAS: 87033-84-9; Lib: mainlib; ID: 21235. 57
100
OH 189 41
50
332
O
219 77 0
20
60
91
147
O
115
100
232 140
180
220
261 260
297 300
340
380
420
460
500
Page 64 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 2170 (24.800 min): J5169JO2.D Compound in Library Factor = -1275 57
100
50 147
41 29 0
20
91
69 50
80
105 110
131
441
159
140
170
191
219 237
200
230
308 329
273 260
290
320
385 350
380
410
440
Hit 1 : Methylenebis(2,4,6-triisopropylphenylphosphine) C31H50P2; MF: 545; RMF: 626; Prob 45.7%; Lib: mainlib; ID: 161561. 441
100
50 PH
0
27 20
43 53 65 77 91 50
80
115 110
203
149 140
170
200
PH 233 230
249 279 260
290
397
355 320
350
380
410
440
Hit 2 : 4-Pyrimidinecarboxylic acid, 2,6-bis[(tert-butyldimethylsilyl)oxy]-, tert-butyldimethylsilyl ester C23H46N2O4Si3; MF: 510; RMF: 552; Prob 11.5%; Lib: mainlib; ID: 161552. 441
100
73 Si N
50 O 41 85 20
50
Si
80
100 110
147 140
174 198 170
200
226 230
269 285 260
290
311327 320
O
N
Si
57
0
O
O 355 350
384 380
425 410
440
Page 65 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 2349 (26.844 min): J5169JO2.D Compound in Library Factor = -389 57
100 43
71 50
85
99
29 0
20
60
100
127 155 183 140
180
219 239 263 220
260
530
295 323 351 379 300
340
380
420
460
500
540
380
420
460
500
540
380
420
460
500
540
Hit 1 : Heptacosane C27H56; MF: 853; RMF: 915; Prob 6.90%; CAS: 593-49-7; Lib: replib; ID: 5462. 57
100 43
71 50 85 99 0
20
60
100
127 155 183 211 239 267 295 323 140
180
220
260
300
340
380
Hit 2 : Tetracosane C24H50; MF: 851; RMF: 912; Prob 6.36%; CAS: 646-31-1; Lib: replib; ID: 5493. 57
100 43
71 50
85
29 0
20
99 60
100
127 155 183 211 239 267 295 140
180
220
260
300
338 340
Page 66 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 2386 (27.266 min): J5169JO2.D Compound in Library Factor = -159 57
100
43 50
0
219
69
29
83
20
60
147
97 100
140
203 180
232
220
263 260
530 317 345 374 300
340
380
459 420
460
500
540
Hit 1 : Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, octadecyl ester C35H62O3; MF: 744; RMF: 744; Prob 87.1%; CAS: 2082-79-3; Lib: mainlib; ID: 162602. 530
100 O O 57
HO
515
50 219 69 83 29 0
147
97
203
232
125
20
60
100
140
180
220
278 260
317 345 373 401 300
340
380
431 420
474 460
500
540
Hit 2 : Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, octadecyl ester C35H62O3; MF: 690; RMF: 694; Prob 87.1%; CAS: 2082-79-3; Lib: replib; ID: 27601. 530
100 57
O
42 O HO
50 69
219 83 97
0
20
60
100
203 232
147 140
180
220
515 278 260
374 402 430
317 300
340
380
420
474 460
500
540
Page 67 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 2979 (34.036 min): J5169JO2.D Compound in Library Factor = -207 57
100
43
71
50
85
97
29 0
20
40
60
80
100
113 127 141 155 169 183 197 120
140
160
180
200
225 239 253 266 281 295 220
240
260
280
300
Hit 1 : Eicosane, 2-methylC21H44; MF: 893; RMF: 907; Prob 6.45%; CAS: 1560-84-5; Lib: replib; ID: 5423. 57
100
43
71 50 85 29 0
20
99
40
60
80
100
113
127 141 155 169 183 197 211
120
140
160
180
200
220
253 240
260
281 280
300
Hit 2 : Heneicosane C21H44; MF: 891; RMF: 895; Prob 5.95%; CAS: 629-94-7; Lib: replib; ID: 5723. 57
100
71 43
85
50
99
29 0
20
40
60
80
100
113
127 141 155 169 183 197 211 225 239 253 267
120
140
160
180
200
220
240
260
296 280
300
Page 68 of 80
HEADSPACE GCMS RESULTS
Page 69 of 80
File : Operator : Acquired : Instrument : Sample Name: Misc Info : Vial Number:
C:\HPCHEM\1\DATA\2010\JOB2010\J5169JOR\J5169HS.D 21 Oct 2010 11:44 DMS Instr J5169 Jordi Unknown
using AcqMethod HEADSTD2
1
Abundance
TIC: J5169HS.D
3.4e+07
3.2e+07
3e+07
2.8e+07
2.6e+07
2.4e+07
2.2e+07
2e+07
1.8e+07
1.6e+07
1.4e+07
1.2e+07
1e+07
8000000
6000000
4000000
2000000
Time-->
1.00
2.00
3.00
4.00
5.00
6.00
7.00
8.00
9.00
10.00
11.00
12.00
13.00
Page 70 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 125 (1.455 min): J5169HS.D Compound in Library Factor = -136 45
100
43 29
50
39 41 42 38 40
31 30 0
20
24
28
32 32
36
40
59
46 44
53 55 57 48
52
60
56
60
64
68
64
68
64
68
Hit 1 : Isopropyl Alcohol C3H8O; MF: 826; RMF: 857; Prob 55.5%; CAS: 67-63-0; Lib: replib; ID: 3548. 45
100
50 OH 27 0
29
26 28 20
24
28
43 39 41
31 32
36
40
44 46 44
59 48
52
56
60
Hit 2 : Isopropyl Alcohol C3H8O; MF: 802; RMF: 804; Prob 55.5%; CAS: 67-63-0; Lib: mainlib; ID: 14532. 45
100
50 OH 27 0
26 20
24
43 39 41
29 31
28
32
36
40
44
46
57 48
52
56
59 60
Page 71 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 175 (2.026 min): J5169HS.D Compound in Library Factor = 237 42
100
71 39
50
43
29 40 31
0
20
25
38
44
34
30
35
40
45
50
53 55 57
50
55
69 60
65
73
70
75
80
75
80
75
80
Hit 1 : Furan, tetrahydroC4H8O; MF: 933; RMF: 933; Prob 87.4%; CAS: 109-99-9; Lib: replib; ID: 1325. 42
100
41
O
50
29 0
20 20
72
39
27 26
38
31 33
25
30
35
43
40
44
40
45
50
53 55 57
50
55
69 60
65
73
70
Hit 2 : Furan, tetrahydroC4H8O; MF: 893; RMF: 894; Prob 87.4%; CAS: 109-99-9; Lib: replib; ID: 1305. 42
100
50 27
39
29
0
O
41
20 20
26 28 25
31 30
34 35
38
40 40
72
43 44
46
45
50 50
53 55 57 59 55
60
66 65
70 70
73
Page 72 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 582 (6.673 min): J5169HS.D Compound in Library Factor = -151 43
100
50 41 39 0
71
32 20
30
85
57
29
40
50
60
70
98
77 82 80
90
100
112 110
126 120
130
142 140
150
Hit 1 : Nonane, 5-methylC10H22; MF: 894; RMF: 895; Prob 15.0%; CAS: 15869-85-9; Lib: mainlib; ID: 8816. 43
100
85 50 57 29 0
20
30
41 71 40
50
60
70
98
77 80
90
100
112 110
127 120
130
142 140
150
140
150
Hit 2 : Hexane, 2,3,5-trimethylC9H20; MF: 890; RMF: 903; Prob 12.7%; CAS: 1069-53-0; Lib: replib; ID: 2635. 43
100
50 85 57
41
71
27 0
20
30
128 40
50
60
70
80
90
100
110
120
130
Page 73 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 594 (6.810 min): J5169HS.D Compound in Library Factor = 109 57
100
43 71
50
29 39
0
53 20
30
40
50
77 60
70
85
80
112
98 90
100
110
126 120
130
142 140
150
Hit 1 : Nonane, 3-methylC10H22; MF: 925; RMF: 925; Prob 32.1%; CAS: 5911-04-6; Lib: replib; ID: 5419. 57
100
43
71
50 29 27 0
20
30
41
39
85
40
50
60
70
80
112
98 90
100
110
127 120
130
142 140
150
Hit 2 : Nonane, 3-methylC10H22; MF: 917; RMF: 917; Prob 32.1%; CAS: 5911-04-6; Lib: replib; ID: 5418. 57
100
43 50
29
71
41
27 39 53 0
20
30
40
50
77 60
70
80
85
113 91 90
98 100
127 110
120
130
142 140
150
Page 74 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 627 (7.187 min): J5169HS.D Compound in Library Factor = 144 43
100
57
41
29
50
71 85
0
53
32 37 20
30
40
50
98
77 60
70
80
90
100
142
113 110
120
130
140
150
Hit 1 : Decane C10H22; MF: 952; RMF: 952; Prob 39.6%; CAS: 124-18-5; Lib: replib; ID: 5329. 57
100 43
50
41
71 85
29 0
53 20
30
40
50
99
77 60
70
80
90
100
142
113 110
120
130
140
150
Hit 2 : Decane C10H22; MF: 940; RMF: 941; Prob 39.6%; CAS: 124-18-5; Lib: mainlib; ID: 6868. 43
100
57
50
29
41 71
27
0
85 53
20
30
40
50
99
77 60
70
80
90
100
113 110
126 120
130
142 140
150
Page 75 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 658 (7.541 min): J5169HS.D Compound in Library Factor = -246 41
100
69
55
50
39 83
29 53 0
33 20
30
97
65 40
50
60
77 70
91
80
90
100
111 110
140 120
130
140
150
Hit 1 : Cyclopentane, pentylC10H20; MF: 861; RMF: 862; Prob 13.8%; CAS: 3741-00-2; Lib: mainlib; ID: 28159. 69
41
100
55
83
50
43
29
97
27
0
140
111 91
20
30
40
50
60
70
80
90
125 100
110
120
130
140
150
140
150
Hit 2 : Cyclopentane, butylC9H18; MF: 855; RMF: 865; Prob 10.9%; CAS: 2040-95-1; Lib: mainlib; ID: 3070. 41
100
69 55
39
50
83 97
27
0
37 20
30
40
50
126
65
51 60
77 70
80
111
91 90
100
110
120
130
Page 76 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 663 (7.598 min): J5169HS.D Compound in Library Factor = 226 146
100
75
50
32
37
30
55
43
30 0
111
50
47 40
50
61 60
84
66 70
80
91 90
97
142
100
110
120
130
140
150
160
Hit 1 : Benzene, 1,3-dichloroC6H4Cl2; MF: 866; RMF: 897; Prob 35.9%; CAS: 541-73-1; Lib: replib; ID: 19431. 146
100 Cl
111
50 75 50 37 0
30
40
Cl 55
50
85
61 60
70
80
97 90
120
100
110
120
131 130
140
150
160
Hit 2 : Benzene, 1,2-dichloroC6H4Cl2; MF: 866; RMF: 886; Prob 35.9%; CAS: 95-50-1; Lib: replib; ID: 19426. 146
100 Cl Cl 50
111 75
50 0
31 30
37 40
55 50
85
61 60
70
80
97 90
100
120 110
120
131 130
140
150
160
Page 77 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 705 (8.077 min): J5169HS.D Compound in Library Factor = -367 43
100
58
50 32
41 39
0
30
51
40
50
71
55 60
99
77 82 85
68 70
80
90
100
142 110
120
130
140
150
130
140
150
140
150
Hit 1 : 2-Hexanone, 4-methylC7H14O; MF: 826; RMF: 879; Prob 24.0%; CAS: 105-42-0; Lib: replib; ID: 2188. 43
100
O
58 50 41 85
71 0
67 30
40
50
60
99 70
80
90
100
114 110
120
Hit 2 : 2-Hexanone, 5-methylC7H14O; MF: 816; RMF: 828; Prob 16.9%; CAS: 110-12-3; Lib: mainlib; ID: 7217. 43
100
50
O 58 41
0
31 30
63 40
50
60
71 70
81 85 80
99 90
100
114 110
120
130
Page 78 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 720 (8.249 min): J5169HS.D Compound in Library Factor = 177 100
75
50
111 192
50 71
37 43
29 0
20
30
58
40
60
96
79
64 50
85
70
80
90
100 110 120 130 140 150 160 170 180 190 200
Hit 1 : Benzene, 1-bromo-3-chloroC6H4BrCl; MF: 812; RMF: 846; Prob 33.6%; CAS: 108-37-2; Lib: replib; ID: 23330. 192
100 111
50
Br
75 50
0
26 20
30
38 40
Cl 55 61
50
60
96
85 70
80
90
128
155
100 110 120 130 140 150 160 170 180 190 200
Hit 2 : 4-Chlorophenylselenol C6H5ClSe; MF: 808; RMF: 853; Prob 28.4%; CAS: 16645-10-6; Lib: mainlib; ID: 120419. 192
100
111
SeH
75
50
50 Cl 37
0
20
30
40
85
55 61 50
60
70
80
96 90
130
155
100 110 120 130 140 150 160 170 180 190 200
Page 79 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 788 (9.025 min): J5169HS.D Compound in Library Factor = 1033 180
100
74
50
37
50
84
54 61 0
145
109
30
40
50
60
90 70
80
90
97 100
120 110
120
133 130
156 140
150
160
170
180
190
200
190
200
190
200
Hit 1 : Benzene, 1,2,4-trichloroC6H3Cl3; MF: 954; RMF: 954; Prob 45.7%; CAS: 120-82-1; Lib: replib; ID: 22722. 182
100 Cl Cl 50 74 37 0
30
40
50 50
84
61 60
70
145
109
80
91 90
Cl 97 100
110
120
131
120
130
140
150
160
170
180
Hit 2 : Benzene, 1,2,3-trichloroC6H3Cl3; MF: 942; RMF: 953; Prob 30.4%; CAS: 87-61-6; Lib: replib; ID: 22721. 182
100 Cl
Cl
Cl
50
37 0
30
40
50 50
109
74
145
84 91
55 61 60
70
80
90
97 100
119 110
120
130
140
150
160
170
180
Page 80 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 819 (9.379 min): J5169HS.D Compound in Library Factor = 889 180
100
74 50
109 37
0
20
29
41
30
40
145
84 50 54 61 50
60
90 70
80
90
96
120
133
100 110 120 130 140 150 160 170 180 190 200
Hit 1 : Benzene, 1,2,3-trichloroC6H3Cl3; MF: 933; RMF: 950; Prob 57.1%; CAS: 87-61-6; Lib: replib; ID: 22721. 182
100 Cl
Cl
50
Cl
37 0
20
30
40
50
109
74
145
84 91
55 61
50
60
70
80
90
97
119
100 110 120 130 140 150 160 170 180 190 200
Hit 2 : Benzene, 1,2,3-trichloroC6H3Cl3; MF: 933; RMF: 936; Prob 57.1%; CAS: 87-61-6; Lib: replib; ID: 22558. 180
100 Cl
Cl
50
Cl
74
145
109 84
37 0
50
26 20
30
40
50
61 60
90 97 70
80
90
119
131
156
100 110 120 130 140 150 160 170 180 190 200
CASE STUDY Headspace Gas Spectroscopy vs. Desorption Mass Spectroscopy
OBJECTIVE
The purpose of this work was to compare Headspace Gas Spectroscopy (HS-GCMS) and Desorption Mass Spectroscopy (DMS) while characterizing and identifying the organic volatiles from an unknown sample reported to be a buildup on an extruder used for polyolefin processing. CONCLUSIONS DMS is a very sensitive technique which provides valuable information about trace volatile and semivolatile components. When analyzed by HS-GCMS the low boiling compounds are preferentially evolved into the headspace gas. In general, the signal strength for the most volatile components is increased in HS-GCMS as compared to DMS due to the ability to increase sample size and its selectivity for component with higher vapor pressures. Read the following report to see the full analysis. `
www.jordilabs.com
Page 1
Page 1 of 80
Final Report Jordi Labs LLC Case Study Headspace Gas Spectroscopy vs. Desorption Mass Spectroscopy
Date: 11/10/10 Prepared by: Dr. Mark Jordi President Jordi Labs LLC Report Number: J5169
Jordi Labs LLC Confidential
Page 2 of 80
Date Client Name Company Name Address Dear Valued Client: Please find enclosed the test results for your samples described as: 1. Unknown Extruder Build-up The following tests were performed: 1. Desorption Mass Spectroscopy (DMS) 2. Headspace Gas Chromatography Mass Spectroscopy (HS-GCMS)
Objectives The purpose of this work was to characterize and identify the organic volatiles from an unknown sample reported to be a buildup on an extruder used for polyolefin processing.
Summary of Results A large variety of components are detected in the sample by DMS including olefinic oligomers, fatty amides, and acid esters. The most abundant species included a series of lubricants including stearamide. Table 1 shows a list of the components identified.
Background DMS is a very sensitive technique which provides valuable information about trace volatile and semi-volatile components. When analyzed by HS-GCMS the low boiling compounds are preferentially evolved into the headspace gas. Because only these components are evolved, they can be identified easily and are not subject to interference by additional sample components.
Page 3 of 80
In general, the signal strength for the most volatile components is increased in HS-GCMS as compared to DMS due to the ability to increase sample size and its selectivity for component with higher vapor pressures. The advantage of DMS is that a broader range of analytes can be detected with this method.
Individual Test Results A summary of the individual test results is provided below. All accompanying data, including spectra, has been mailed in the full version of this report.
DMS: – Samples were analyzed by desorption mass spectrometry using an injection port temperature of 310ºC. This technique is very sensitive for the determination of residual solvents and additives. The mass spectrum of each peak was collected and identified using the best matching database spectrum. Identifications are based on comparison with the NIST spectral library of over 197,000 compounds. Over 50 different compounds were observed using DMS (due to the technique’s heightened sensitivity). This method is excellent for trace component analysis. A large number of the observed compounds were olefinic oligomers, fatty amides, and acid esters of various hydrocarbon tail lengths. Olefinic oligomers varied from length C10 to C44, and included both linear and branched structures. The antioxidant BHT and the two other related antioxidants were also observed in DMS. The solvents trichlorobenzene (2 isomer peaks), tetrahydrofuran, and isopropanol were also detected by DMS. A list of observed components can be found in Table 1. Compounds of a similar nature are listed as a single category (example: all fatty amides). The best two matches for all 50 of the observed components can be seen in the data section of this report.
Page 4 of 80
Table 1: Components Observed by DMS
Component
Number of Peaks
Olefinic Oligomers
15
Residual Polymer
Fatty Amides (Saturated & Unsaturated)
16
Slip Agent
Fatty Acids
7
Slip Agent
Fatty Nitriles
6
Impurities
Hydrocarbon Acid Esters
6
Unknown
BHT
1
Antioxidant
Irganox 1076
1
Antioxidant
Purpose
Structure
Page 5 of 80
Irgafos 168
1
Antioxidant
Solvents
4
Solvents
HS-GCMS
NA
– Approximately 10mg of the sample was hermetically sealed into a
headspace sampling vial. The sample is then gently heated (70°C), increasing the concentration of volatile components in the gasses trapped above the sample. A precise aliquot of the headspace gasses are then transferred to the GCMS and analyzed. The major components detected by HS-GCMS were the solvents isopropanol, tetrahydrofuran (THF), and trichlorobenzene. These components were also observed in DMS analysis, however because these compounds are preferentially evolved at the lower temperature used they are easier to identify. Headspace showed a dramatic increase in signal strength for these components and thus a lower detection limit. Also detected by HS-GCMS were a few of the shorter chain aliphatic compounds, as well as dichlorobenzene. We did not observe any of the antioxidants or higher molecular weight components. A list of observed components can be found in Table 2.
Page 6 of 80
Table 2: Components Observed by HS-GCMS
Best Matching Component
Retention Time
Match Score
Isopropanol
1.455
857
Tetrahydrofuran
2.026
933
Methyl-nonane
6.673, 6.810
895
Decane
7.187
952
Dichlorobenzene
7.598
897
Trichlorobenzene
9.025
954
Structure
Analysis Conditions This section of a Jordi report provides information on the methods used including instrument type, temperatures, solvents, sample preparation, etc. The specific conditions have been removed for this case study.
Closing Comments Deformulation of an unknown material is intended to provide a best estimate of the chemical nature of the sample. All chemical structures are supported by the evidence presented but are subject to revision upon receipt of additional evidence. Additional factors such as material processing conditions may also affect final material properties.
Page 7 of 80
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,
Mark Jordi Mark Jordi, Ph. D. President Jordi Labs LLC
Page 8 of 80
Appendix Table of Contents • •
Pages 9-67 – DMS Data Pages 68-80 – Headspace GCMS Data
Page 9 of 80
DMS RESULTS
Page 10 of 80
File : Operator : Acquired : Instrument : Sample Name: Misc Info : Vial Number:
C:\HPCHEM\1\DATA\2010\JOB2010\J5169JOR\J5169JO2.D Kevin Rowland 1 Oct 2010 13:38 using AcqMethod DESORP2 DMS Instr J5169 Jordi In House Sample Deform - Run 2 Desorp2: 50C to 320C at 15C/Min 1
Abundance
TIC: J5169JO2.D
2.9e+07 2.8e+07 2.7e+07 2.6e+07 2.5e+07 2.4e+07 2.3e+07 2.2e+07 2.1e+07 2e+07 1.9e+07 1.8e+07 1.7e+07 1.6e+07 1.5e+07 1.4e+07 1.3e+07 1.2e+07 1.1e+07 1e+07 9000000 8000000 7000000 6000000 5000000 4000000 3000000 2000000 1000000 Time-->
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
30.00
32.00
34.00
Page 11 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 301 (3.463 min): J5169JO2.D Compound in Library Factor = 405 45
100
50
29 0
20
25
43 39 41
31
30
35
44 46
40
45
53 55 57 59 50
55
60
71 65
70
74 75
80
75
80
75
80
Hit 1 : Isopropyl Alcohol C3H8O; MF: 954; RMF: 968; Prob 77.4%; CAS: 67-63-0; Lib: replib; ID: 3548. 45
100
50 OH 27 0
29
26 28 20
25
43 39 41
31
30
35
44 46
40
45
59 50
55
60
65
70
Hit 2 : Isopropyl Alcohol C3H8O; MF: 926; RMF: 927; Prob 77.4%; CAS: 67-63-0; Lib: mainlib; ID: 14532. 45
100
50 OH 27 0
26 20
25
43 39 41
29 31 30
35
40
46 45
57 50
55
59 60
65
70
Page 12 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 325 (3.737 min): J5169JO2.D Compound in Library Factor = 237 42
100
50 29
72
39
31 0
20
30
50 40
57
50
69 60
81 85
70
80
96 90
110 100
110
120
100
110
120
100
110
120
Hit 1 : Furan, tetrahydroC4H8O; MF: 939; RMF: 946; Prob 86.9%; CAS: 109-99-9; Lib: replib; ID: 1325. 42
100
O 50
0
72
39
27 31
20 20
30
69
50 53 57 40
50
60
70
80
90
Hit 2 : Furan, tetrahydroC4H8O; MF: 904; RMF: 910; Prob 86.9%; CAS: 109-99-9; Lib: mainlib; ID: 4018. 42
100
O 50
72 27
0
39 31 34
20
30
50 53 57 40
50
69 60
70
80
90
Page 13 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 535 (6.135 min): J5169JO2.D Compound in Library Factor = -117 57
100
43 71 50
29 32
39 53
0
20
30
40
50
60 60
77 70
85
80
91 90
112
97 100
110
127 120
130
142 140
150
Hit 1 : Nonane, 3-methylC10H22; MF: 898; RMF: 917; Prob 26.0%; CAS: 5911-04-6; Lib: replib; ID: 5419. 57
100
43
71
50 29 27 0
20
30
41
39
85
40
50
60
70
80
112
98 90
100
110
127 120
130
142 140
150
Hit 2 : Nonane, 3-methylC10H22; MF: 885; RMF: 901; Prob 26.0%; CAS: 5911-04-6; Lib: replib; ID: 5418. 57
100
43 50
29
71
41
27 39 53 0
20
30
40
50
77 60
70
80
85
113 91 90
98 100
127 110
120
130
142 140
150
Page 14 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 568 (6.511 min): J5169JO2.D Compound in Library Factor = 165 43
100
57
41 50
29
71 85
0
53
37 20
30
40
50
99
77 60
70
80
90
100
142
113 110
120
130
140
150
Hit 1 : Decane C10H22; MF: 948; RMF: 948; Prob 34.6%; CAS: 124-18-5; Lib: replib; ID: 5329. 57
100 43
50
41
71 85
29 0
53 20
30
40
50
99
77 60
70
80
90
100
142
113 110
120
130
140
150
Hit 2 : Decane C10H22; MF: 937; RMF: 937; Prob 34.6%; CAS: 124-18-5; Lib: mainlib; ID: 6868. 43
100
57
50
29
41 71
27
0
85 53
20
30
40
50
99
77 60
70
80
90
100
113 110
126 120
130
142 140
150
Page 15 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 638 (7.311 min): J5169JO2.D Compound in Library Factor = -168 60
100
50
43 29
73 55
39 45 57
32 0
20
30
40
50
60
87
70
84 70
80
101 90
100
110 110
124 120
141 130
140
152 150
160
150
160
150
160
Hit 1 : Heptanoic acid C7H14O2; MF: 878; RMF: 889; Prob 71.4%; CAS: 111-14-8; Lib: replib; ID: 6687. 60
100
O 50
73 27
39 0
31 20
OH
41
30
55
87
70
45
79 40
50
60
70
84
80
94 90
101 100
113 110
130 120
130
140
Hit 2 : Heptanoic acid C7H14O2; MF: 865; RMF: 875; Prob 71.4%; CAS: 111-14-8; Lib: replib; ID: 6688. 60
100
O 73
50 41
0
55
87
39 45
27
70
31 20
30
OH
77 40
50
60
70
80
101
84 90
100
113 110
130 120
130
140
Page 16 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 739 (8.464 min): J5169JO2.D Compound in Library Factor = 284 60
100
73 43
50
55
29
45
39 0
57
31 20
30
93 97
77 40
50
60
101
85
69 70
80
90
115
105
100
110
122 127 120
144
130
140
150
Hit 1 : Octanoic Acid C8H16O2; MF: 916; RMF: 917; Prob 82.8%; CAS: 124-07-2; Lib: replib; ID: 6701. 60
100
OH
73 43
50
27
O 55
39
45 57
31 0
20
30
40
50
60
85
69
101 97
70
80
90
108
100
115
110
129 120
130
144 140
150
Hit 2 : Octanoic Acid C8H16O2; MF: 905; RMF: 907; Prob 82.8%; CAS: 124-07-2; Lib: replib; ID: 6702. 60
100
OH
73 50
43
29 0
39
O
55
45
57
31 20
30
40
50
60
69 67 70
101
85 93 97 80
90
100
115 127
108 110
120
130
144 140
150
Page 17 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 750 (8.589 min): J5169JO2.D Compound in Library Factor = 1047 180
100
74
50
37
50
84
54 61 0
145
109
30
40
50
60
90 70
80
90
97 100
110
120
131
120
130
156 140
150
160
170
180
190
200
190
200
190
200
Hit 1 : Benzene, 1,2,4-trichloroC6H3Cl3; MF: 961; RMF: 961; Prob 56.5%; CAS: 120-82-1; Lib: replib; ID: 22722. 182
100 Cl Cl 50 74 37 0
30
40
50 50
84
61 60
70
145
109
80
91 90
Cl 97 100
110
120
131
120
130
140
150
160
170
180
Hit 2 : Benzene, 1,2,3-trichloroC6H3Cl3; MF: 940; RMF: 949; Prob 24.1%; CAS: 87-61-6; Lib: replib; ID: 22721. 182
100 Cl
Cl
Cl
50
37 0
30
40
50 50
109
74
145
84 91
55 61 60
70
80
90
97 100
119 110
120
130
140
150
160
170
180
Page 18 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 781 (8.943 min): J5169JO2.D Compound in Library Factor = 1045 180
100
74 50
109 37
84 49 55 61
0
20
30
40
145
50
60
90 70
80
90
97
120
131
100 110 120 130 140 150 160 170 180 190 200
Hit 1 : Benzene, 1,2,3-trichloroC6H3Cl3; MF: 943; RMF: 948; Prob 57.4%; CAS: 87-61-6; Lib: replib; ID: 22558. 180
100 Cl
Cl
50
Cl
74
145
109 84
37 0
50
61
26 20
30
40
50
60
90 97 70
80
90
119
131
156
100 110 120 130 140 150 160 170 180 190 200
Hit 2 : Benzene, 1,2,3-trichloroC6H3Cl3; MF: 942; RMF: 962; Prob 57.4%; CAS: 87-61-6; Lib: replib; ID: 22721. 182
100 Cl
Cl
50
Cl
37 0
20
30
40
50 50
109
74
145
84 91
55 61 60
70
80
90
97
119
100 110 120 130 140 150 160 170 180 190 200
Page 19 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 826 (9.457 min): J5169JO2.D Compound in Library Factor = 256 60
100
73 41
57
50 29
69 0
20
30
40
50
60
70
87 80
90
98 100
115
129 141
121 110
120
130
140
180
158 150
160
170
180
190
180
190
180
190
Hit 1 : Nonanoic acid C9H18O2; MF: 921; RMF: 942; Prob 85.6%; CAS: 112-05-0; Lib: replib; ID: 6695. 60
100
73 OH 41
57
50
O 29
115
69 0
87
129
98
158 20
30
40
50
60
70
80
90
100
110
120
130
140
150
160
170
Hit 2 : Nonanoic acid C9H18O2; MF: 892; RMF: 898; Prob 85.6%; CAS: 112-05-0; Lib: mainlib; ID: 25519. 60
100
73 OH 57
50
O
41 29 0
69
87
98
115
129
20
30
40
50
60
70
80
90
100
110
120
158
141
122 130
140
150
160
170
Page 20 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 903 (10.336 min): J5169JO2.D Compound in Library Factor = 103 60
100
73 41 50
55
29
87
32 0
20
30
40
50
60
70
80
90
129 97 100
115 110
120
135 143 152 130
140
150
172 180 160
170
180
190
Hit 1 : n-Decanoic acid C10H20O2; MF: 894; RMF: 904; Prob 70.3%; CAS: 334-48-5; Lib: replib; ID: 6692. 60
100
73 O
41 50
57 OH
29
129 87 101
0
20
30
40
50
60
70
80
90
100
115 135 110
120
130
143
140
172
155 150
160
170
180
190
Hit 2 : n-Decanoic acid C10H20O2; MF: 892; RMF: 904; Prob 70.3%; CAS: 334-48-5; Lib: replib; ID: 6691. 60
100
73 41
O
29
50
55
OH 129 87
0
20
30
40
50
60
70
80
90
101 100
115 110
120
135 143 130
140
155 150
160
172 170
180
190
Page 21 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1032 (11.809 min): J5169JO2.D Compound in Library Factor = 167 205
100
57
50 41 29 0
67
81
91
105
87 20
30
40
50
60
70
80
220
145 115
128
141 149
161
177
189
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 1 : Butylated Hydroxytoluene C15H24O; MF: 920; RMF: 921; Prob 75.9%; CAS: 128-37-0; Lib: mainlib; ID: 125747. 205
100 OH
50 57 29 0
20
30
41 40
220 67
50
60
70
105 115
145 131 141 149
177
81
91
80
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
161
189
Hit 2 : Butylated Hydroxytoluene C15H24O; MF: 908; RMF: 919; Prob 75.9%; CAS: 128-37-0; Lib: replib; ID: 24147. 205
100 OH
50 220
57 29 0
20
30
41 40
67 50
60
70
145
177
81
91
80
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
105
119
131
161
189
Page 22 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1043 (11.934 min): J5169JO2.D Compound in Library Factor = -1067 57
100 43
71 50 29
85 205
0
91 99
32 20
30
40
50
60
70
80
112
127
140 149
177
161
196
211 220
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 1 : Pentadecane, 7-methylC16H34; MF: 760; RMF: 874; Prob 5.79%; CAS: 6165-40-8; Lib: mainlib; ID: 20901. 57
100 43
71
50 85 29 99 0
20
30
40
50
60
70
80
112 127
140
155
168
183
197
211
226
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 2 : Tetradecane C14H30; MF: 759; RMF: 908; Prob 5.57%; CAS: 629-59-4; Lib: replib; ID: 5464. 57
100 43
71 50
85 29
0
99
32 20
30
40
50
60
70
80
113
127
141
155
169
198
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Page 23 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1047 (11.980 min): J5169JO2.D Compound in Library Factor = -591 43
100
57
50
0
85
71
29
91 99
32 20
30
40
50
60
70
80
205 113
127
145
168 177
189 197
211 220
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 1 : Pentadecane, 5-methylC16H34; MF: 778; RMF: 907; Prob 8.23%; CAS: 25117-33-3; Lib: mainlib; ID: 6899. 43
100
57 85
50 29
71 99
0
20
30
40
50
60
70
80
113
127
140
168
211
226
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 2 : 1-Iodo-2-methylnonane C10H21I; MF: 763; RMF: 890; Prob 4.99%; Lib: mainlib; ID: 7023. 43
100
57 I
71
50
85 29 99 0
20
30
40
50
60
70
80
127
141 149
169
211
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Page 24 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1057 (12.094 min): J5169JO2.D Compound in Library Factor = -918 59
100
43 50 29
72 85
32 0
20
30
40
50
60
70
80
91 97
115
129
145
157
177
205 197
220
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 1 : 1-Decanol, 5,9-dimethylC12H26O; MF: 693; RMF: 795; Prob 15.4%; CAS: 91482-38-1; Lib: mainlib; ID: 2196. 41
100
59
OH 50
71
83
97 0
20
30
40
50
60
70
80
112
126 137
157 168
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 2 : Octadecane, 6-methylC19H40; MF: 670; RMF: 712; Prob 5.62%; CAS: 10544-96-4; Lib: mainlib; ID: 20572. 57
100 43 28 50
71 85 32 0
20
30
98 91
40
50
60
70
80
113
127
141
155
168
183
196
210
224
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Page 25 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1062 (12.151 min): J5169JO2.D Compound in Library Factor = -246 57
100
43 50
71 29
0
85 99
32 20
30
40
50
60
70
80
113
127
141
155
168 177
197 205
220
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 1 : Pentadecane, 3-methylC16H34; MF: 862; RMF: 900; Prob 11.0%; CAS: 2882-96-4; Lib: mainlib; ID: 20661. 57
100
43 71
50
85 99 0
20
30
40
50
60
70
80
113
197 127
141
155
168
211
226
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 2 : Hexadecane, 4-methylC17H36; MF: 848; RMF: 885; Prob 6.88%; CAS: 25117-26-4; Lib: mainlib; ID: 7930. 43
100
71 57 50 85 99 0
20
30
40
50
60
70
80
113
127
141
155
168
197 183
211
225
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Page 26 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1091 (12.482 min): J5169JO2.D Compound in Library Factor = 101 57
100
43
71 50
85
29
99 0
20
30
40
50
60
70
80
113
127
141
155
169
183
197
226
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Hit 1 : Hexadecane C16H34; MF: 953; RMF: 953; Prob 24.5%; CAS: 544-76-3; Lib: replib; ID: 5518. 57
100 43
71 50
85
29 0
99
32 20
30
40
50
60
70
80
113
127
141
155
169
183
197
226
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Hit 2 : Tetradecane C14H30; MF: 933; RMF: 944; Prob 11.2%; CAS: 629-59-4; Lib: replib; ID: 5464. 57
100 43
71 50
85 29
0
99
32 20
30
40
50
60
70
80
113
127
141
155
169
198
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Page 27 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1144 (13.087 min): J5169JO2.D Compound in Library Factor = -493 57
100
43
50
71 29 85
0
20
30
98
61
32 40
50
60
70
80
113
127
145
155
168
182 191
205
220
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Hit 1 : Tetradecane C14H30; MF: 834; RMF: 913; Prob 7.89%; CAS: 629-59-4; Lib: replib; ID: 5464. 57
100 43
71 50
85 29
0
99
32 20
30
40
50
60
70
80
113
127
141
155
198
169
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Hit 2 : Hexadecane C16H34; MF: 833; RMF: 895; Prob 7.58%; CAS: 544-76-3; Lib: replib; ID: 5518. 57
100 43
71 50
85
29 0
99
32 20
30
40
50
60
70
80
113
127
141
155
169
183
197
226
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Page 28 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1211 (13.852 min): J5169JO2.D Compound in Library Factor = -457 100
57
43
29
50
70 61
83
98 112
32 0
20
30
40
50
60
70
80
145
127
159 169 177 185
205
220
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 1 : Octanoic acid, octyl ester C16H32O2; MF: 801; RMF: 840; Prob 29.1%; CAS: 2306-88-9; Lib: replib; ID: 776. 41
100 29
O
57
50
O 70 61
145
83 89
0
20
30
40
50
60
70
80
101
112
127 157
171
185
200
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 2 : Octanoic acid, 2-ethylhexyl ester C16H32O2; MF: 772; RMF: 798; Prob 8.25%; CAS: 63321-70-0; Lib: replib; ID: 5152. 100
57
41 29
O
70 50 O
127 83 0
60
24 20
30
40
50
60
87 70
80
112 101
145
157
170
183
199
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Page 29 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1227 (14.035 min): J5169JO2.D Compound in Library Factor = -110 57
100
43 71
50
85 29 99
0
20
40
60
80
100
113
127
120
141 140
155
169
160
183 180
197
211
200
254
225 220
240
260
Hit 1 : Octadecane C18H38; MF: 942; RMF: 943; Prob 15.6%; CAS: 593-45-3; Lib: replib; ID: 5445. 57
100
43
71 85
50
99
29 0
113
32 20
40
60
80
100
127
120
141 140
155
169
160
183 180
197 200
211
254
225 220
240
260
220
240
260
Hit 2 : Nonadecane C19H40; MF: 939; RMF: 951; Prob 13.8%; CAS: 629-92-5; Lib: replib; ID: 5489. 57
100 43
71 85
50
29 0
20
99 40
60
80
100
113
127
120
141 140
155 160
169
183 180
197 200
Page 30 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1276 (14.594 min): J5169JO2.D Compound in Library Factor = -591 43
100
57
50
29
71 83 97
32 0
20
30
40
50
60
70
80
112
127
141
159 155
173 183
205
220
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 1 : Decanoic acid, octyl ester C18H36O2; MF: 774; RMF: 823; Prob 10.7%; CAS: 2306-92-5; Lib: mainlib; ID: 5210. 43
100
O 29
O
55
50
71 61
83
129
97 0
20
30
40
50
60
70
80
173
112 143
155 185
199
213
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 2 : Decanoic acid, decyl ester C20H40O2; MF: 767; RMF: 809; Prob 8.15%; CAS: 1654-86-0; Lib: replib; ID: 1614. 43
100
O O
29
55
50
69 61 0
20
30
40
50
60
70
83
80
97
111
129 140
155
173 185
199 207
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Page 31 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1294 (14.800 min): J5169JO2.D Compound in Library Factor = -197 43
100
57
29
50
71
97 110
83
124 32 0
20
30
40
50
60
70
80
138
152
166
180
194
208
222
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 1 : Hexadecanenitrile C16H31N; MF: 879; RMF: 883; Prob 23.2%; CAS: 629-79-8; Lib: replib; ID: 806. 41
100
N 57
29
97 50 69
110 83
124 138
0
20
30
40
50
60
70
80
152
166
180
194
208
222
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 2 : Pentadecanenitrile C15H29N; MF: 878; RMF: 880; Prob 22.3%; CAS: 18300-91-9; Lib: mainlib; ID: 2068. 41
100
N 29
57 97
50 69
83
110 124 138
0
20
30
40
50
60
70
80
152
166
180
194
208
222
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Page 32 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1307 (14.948 min): J5169JO2.D Compound in Library Factor = -113 74
100
87 43
50
55 29 83 0
20
40
60
80
97
115 129
100
120
143 140
157 171 185 199 213 227 239 160
180
200
220
240
270 260
280
Hit 1 : Hexadecanoic acid, methyl ester C17H34O2; MF: 915; RMF: 916; Prob 42.0%; CAS: 112-39-0; Lib: replib; ID: 9000. 74
100
87 50
O
43 55
29
83 0
O
20
40
60
80
97
115 129
100
120
143 140
270
227 239 157 171 185 199 213 160
180
200
220
240
260
280
Hit 2 : Hexadecanoic acid, methyl ester C17H34O2; MF: 901; RMF: 902; Prob 42.0%; CAS: 112-39-0; Lib: replib; ID: 9001. 74
100
O 87
43
O
50
143
55
29
83 0
20
40
60
80
97 100
115
129
120
270
227 239 157 171 185 199 213 140
160
180
200
220
240
260
280
Page 33 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1341 (15.336 min): J5169JO2.D Compound in Library Factor = -168 59
100
50 72
43 55
29 0
69
32 20
30
40
50
60
70
86 80
97
114
128 137 149
170
184
198
227
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Hit 1 : Dodecanamide C12H25NO; MF: 872; RMF: 880; Prob 64.8%; CAS: 1120-16-7; Lib: mainlib; ID: 24927. 59
100
NH2
O
50 72 29 0
20
30
43 55 40
50
60
86 70
80
100
114
128
142
156
170
184
199
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Hit 2 : Tetradecanamide C14H29NO; MF: 845; RMF: 849; Prob 19.1%; CAS: 638-58-4; Lib: mainlib; ID: 24922. 59
100
O
NH2
50
72 41 55
29 0
20
30
40
50
60
86 70
80
98
114
128
142
156
170
184
198 210
227
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Page 34 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1357 (15.519 min): J5169JO2.D Compound in Library Factor = -113 57
100 43
71 50
85 29 99
0
20
40
60
80
100
113 127 141 155 169 183 197 211 225 239 253 120
140
160
180
200
220
240
260
282 280
Hit 1 : Heneicosane C21H44; MF: 940; RMF: 942; Prob 13.2%; CAS: 629-94-7; Lib: replib; ID: 5723. 57
100
71 43
85
50
99
29 0
20
40
60
80
100
113
127 141 155 169 183 197 211 225 239 253 267
120
140
160
180
200
220
240
260
280
Hit 2 : Eicosane C20H42; MF: 940; RMF: 940; Prob 13.2%; CAS: 112-95-8; Lib: replib; ID: 5706. 57
100
71 43
85
50
99 29 0
20
40
60
80
100
113
127 141 155 169 183 197 211 225 239 253
120
140
160
180
200
220
240
260
282 280
Page 35 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1408 (16.101 min): J5169JO2.D Compound in Library Factor = -377 59
100 43
50 72
29
85 0
20
40
60
80
97
111 122 136 150 164 178
100
120
140
160
180
198 200
220 234 220
240
263 260
281 280
Hit 1 : 9-Octadecenamide C18H35NO; MF: 772; RMF: 773; Prob 33.4%; CAS: 3322-62-1; Lib: mainlib; ID: 2451. 41
100
O
55 83 50
NH2
72 47 97
0
20
40
60
80
122 112
100
120
136 140
150 164 178 192 206 220 234 248 263 160
180
200
220
240
260
281 280
Hit 2 : Nonadecanamide C19H39NO; MF: 732; RMF: 745; Prob 7.74%; CAS: 58185-32-3; Lib: mainlib; ID: 24635. 59
100
NH2 43
O
50
72 29 83
0
20
40
60
80
97
100
110
124 120
138 152 166 180 194 208 222 236 250 140
160
180
200
220
240
268 279 260
280
Page 36 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1423 (16.272 min): J5169JO2.D Compound in Library Factor = -117 41
100
57
97
50
29
110
70 83
124 138
0
20
40
60
80
100
120
140
152 166 180 194 208 222 236 160
180
200
220
250 264
240
260
Hit 1 : Octadecanenitrile C18H35N; MF: 899; RMF: 899; Prob 27.0%; CAS: 638-65-3; Lib: replib; ID: 1691. 43
100
57 N
29
97
50 70
0
20
40
60
110
83
80
100
124
120
138 140
152 166 180 194 208 222 236 160
180
200
220
250
240
265 260
Hit 2 : Heptadecanenitrile C17H33N; MF: 892; RMF: 893; Prob 20.7%; CAS: 5399-02-0; Lib: replib; ID: 5535. 43
100
57
97
N 110
50
70
124
83
29
0
138
152
166 180
194
208
222 236 250
20
40
60
80
100
120
140
160
180
200
220
240
260
Page 37 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1434 (16.398 min): J5169JO2.D Compound in Library Factor = 196 74
100
87 43
50
55 29 83 0
20
40
60
80
97 100
143 111
129
120
157 171 185 199 213 227 241 255 267 140
160
180
200
220
240
260
298 280
300
Hit 1 : Octadecanoic acid, methyl ester C19H38O2; MF: 938; RMF: 938; Prob 54.9%; CAS: 112-61-8; Lib: mainlib; ID: 35262. 74
100
O
87 50
43
O 55
29 83 0
20
40
60
80
97 111 100
129
120
143 140
298
255 267 157 171 185 199 213 227 241 160
180
200
220
240
260
280
300
Hit 2 : Octadecanoic acid, methyl ester C19H38O2; MF: 927; RMF: 927; Prob 54.9%; CAS: 112-61-8; Lib: replib; ID: 9041. 74
100
87
O O
50 43
55 83
29 0
20
143
40
60
80
97 100
111
129
120
157 171 185 140
160
180
199 200
213 227 241 220
240
255
298 267
260
280
300
Page 38 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1461 (16.706 min): J5169JO2.D Compound in Library Factor = 103 43
100
60 50
29
73
69 83
129
97 111
0
20
40
60
80
100
143 157 171 185 199 213 227 241 255
120
140
160
180
200
220
240
260
284 280
Hit 1 : Octadecanoic acid C18H36O2; MF: 894; RMF: 895; Prob 55.2%; CAS: 57-11-4; Lib: replib; ID: 1699. 43
100
60
O
73
55 OH 29
50
69 83
0
20
40
60
80
129 97
100
115
143 157 171
120
140
160
284
185 199 213 227
180
200
220
241 255 267 240
260
280
Hit 2 : Octadecanoic acid C18H36O2; MF: 883; RMF: 883; Prob 55.2%; CAS: 57-11-4; Lib: replib; ID: 2523. 43
100
60
73 O OH
50
129
69 83 29
0
20
97 115
40
60
80
100
120
284
185 143 140
157 160
171 180
241 199
213 227
200
220
255 267 240
260
280
Page 39 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1474 (16.854 min): J5169JO2.D Compound in Library Factor = -101 59
100
72
50 43 55
29 0
20
86 40
60
80
98 100
114 128 120
142 156 170 184 198 212 226 140
160
180
200
220
255 240
260
Hit 1 : Tetradecanamide C14H29NO; MF: 886; RMF: 905; Prob 59.9%; CAS: 638-58-4; Lib: mainlib; ID: 24922. 59
100
O
NH2
50
72 41 55
29 0
20
40
86
60
80
98 100
184 114 128 142 198 210 156 170 120
140
160
180
200
227 220
240
260
Hit 2 : Hexadecanamide C16H33NO; MF: 856; RMF: 857; Prob 16.6%; CAS: 629-54-9; Lib: mainlib; ID: 24924. 59
100
O
NH2
50
72 43 29 0
20
86 40
60
80
98 100
114 128 120
142 156 170 184 198 212 226 238 140
160
180
200
220
240
255 260
Page 40 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1485 (16.980 min): J5169JO2.D Compound in Library Factor = -1120 73
43
100
55 50
29 87
69
97 111 0
20
40
60
80
100
129 143
120
140
171 185 199 213 227 241 255 269 284 298 312 160
180
200
220
240
260
280
300
320
300
320
300
320
Hit 1 : Octadecanoic acid C18H36O2; MF: 739; RMF: 752; Prob 8.30%; CAS: 57-11-4; Lib: replib; ID: 1699. 43
100
O
60 73 55
OH 29
50
69 83
0
20
40
60
80
129 97
115
100
143 157 171
120
140
160
284
185
180
199 213 227 200
220
241 255 267 240
260
280
Hit 2 : Oleic Acid C18H34O2; MF: 734; RMF: 753; Prob 6.69%; CAS: 112-80-1; Lib: replib; ID: 4240. 55
100
HO 41
69
O
50 73 83
29
97 0
20
40
60
80
111
100
129
120
140
264
157 171 185 199 213 228 160
180
200
220
240
260
282 280
Page 41 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1523 (17.414 min): J5169JO2.D Compound in Library Factor = -602 59
100
50
43
55
72
29 0
20
83 40
60
97
80
100
122 136 150 164 178 192 206 120
140
160
180
200
226 220
248 262 240
260
291 280
300
280
300
Hit 1 : Dodecanamide C12H25NO; MF: 760; RMF: 816; Prob 20.1%; CAS: 1120-16-7; Lib: mainlib; ID: 24927. 59
100
NH2
O
50 72 29 0
20
43 55 40
86
60
80
100 114 128 142 156 170 184 199 100
120
140
160
180
200
220
240
260
Hit 2 : 9-Octadecenamide C18H35NO; MF: 758; RMF: 759; Prob 18.6%; CAS: 3322-62-1; Lib: mainlib; ID: 2451. 41
100
O
55 83 50
NH2
72 47 97
0
20
40
60
80
100
122 112 120
136 140
150 164 178 192 206 220 234 248 263 160
180
200
220
240
260
281 280
300
Page 42 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1535 (17.551 min): J5169JO2.D Compound in Library Factor = -104 43
100
57
50
97
70
29
110
83
0
20
40
60
80
124
100
120
138 152 166 180 194 208 222 236 250 264 278 293 140
160
180
200
220
240
260
280
300
Hit 1 : Nonadecanenitrile C19H37N; MF: 906; RMF: 911; Prob 36.9%; CAS: 28623-46-3; Lib: mainlib; ID: 6885. 43
100
57 N
50
97
29
70
110 124
83 0
20
40
60
80
138 152 166 180 194 208 222 236 250 100
120
140
160
180
200
220
240
264 279 260
280
300
Hit 2 : Eicosanenitrile C20H39N; MF: 890; RMF: 890; Prob 21.2%; CAS: 4616-73-3; Lib: mainlib; ID: 5477. 43
100
57
N
29
50
97
70
110
83 0
20
40
60
80
100
124
120
138 152 166 180 194 208 222 236 250 264 140
160
180
200
220
240
260
278 280
294 300
Page 43 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1539 (17.596 min): J5169JO2.D Compound in Library Factor = 177 74
100
87 43 50 55 29 0
20
83 97 40
60
80
111 129
100
120
143 157 171 185 199 213 227 241 255 269 283 295
140
160
180
200
220
240
260
280
300
326 320
340
Hit 1 : Eicosanoic acid, methyl ester C21H42O2; MF: 930; RMF: 933; Prob 56.4%; CAS: 1120-28-1; Lib: replib; ID: 9005. 74
100
87 43 50
O O
55 29
69 83 97
0
20
40
60
80
143 111 129
100
120
326
283 295 157 171 185 199 213 227 241 255 269
140
160
180
200
220
240
260
280
300
320
340
Hit 2 : Eicosanoic acid, methyl ester C21H42O2; MF: 921; RMF: 921; Prob 56.4%; CAS: 1120-28-1; Lib: replib; ID: 9006. 74
100
87 50
O
43
O 55 69
29 0
20
40
60
83 97 80
143 111 129
100
120
140
157 171 185 199 213 227 241 255 269 283 295 160
180
200
220
240
260
280
300
326 320
340
Page 44 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1566 (17.905 min): J5169JO2.D Compound in Library Factor = -625 41
100
50
59
72
29
83
0
97 111 126 140 152 166 180 194 207 222 236 250 262
20
40
60
80
100
120
140
160
180
200
220
240
260
281 298
320
280
300
320
300
320
Hit 1 : 9-Octadecenamide C18H35NO; MF: 765; RMF: 769; Prob 10.1%; CAS: 3322-62-1; Lib: mainlib; ID: 2451. 41
100
O
55 83 50
NH2
72 47 122
97 0
20
40
60
80
112
100
120
136
150 164 178 192 206 220 234 248 263
140
160
180
200
220
240
260
281 280
Hit 2 : Nonadecanamide C19H39NO; MF: 759; RMF: 778; Prob 7.91%; CAS: 58185-32-3; Lib: mainlib; ID: 24635. 59
100
NH2 43
O
50
72 29 83
0
20
40
60
80
97
110
100
124
120
138 152 166 180 194 208 222 236 250 140
160
180
200
220
240
260
279 280
297 300
320
Page 45 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1578 (18.042 min): J5169JO2.D Compound in Library Factor = -253 57
100
43 71 85
50
29 0
20
99
40
60
80
100
113 127 141 155 169 183 197 211 225 239 253 267 281 295 120
140
160
180
200
220
240
260
280
300
338 320
340
Hit 1 : Tetracosane C24H50; MF: 883; RMF: 902; Prob 8.16%; CAS: 646-31-1; Lib: replib; ID: 5493. 57
100 43
71 50
85
29 0
20
99 40
60
80
100
113 127 141 155 169 183 197 211 225 239 253 267 281 295 309 120
140
160
180
200
220
240
260
280
300
338
320
340
320
340
Hit 2 : Heneicosane C21H44; MF: 879; RMF: 885; Prob 6.89%; CAS: 629-94-7; Lib: replib; ID: 5723. 57
100
71 43
85
50
99
29 0
20
40
60
80
100
113
127 141 155 169 183 197 211 225 239 253 267
120
140
160
180
200
220
240
260
296 280
300
Page 46 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1587 (18.144 min): J5169JO2.D Compound in Library Factor = -138 59
100
72 50 43 55 29 0
20
86 40
60
80
98 100
114 128 120
142 156 170 184 198 212 226 240 254 266 140
160
180
200
220
240
260
283 280
Hit 1 : Tetradecanamide C14H29NO; MF: 873; RMF: 899; Prob 60.3%; CAS: 638-58-4; Lib: mainlib; ID: 24922. 59
100
O
NH2
50
72 41 55
29 0
20
40
86
60
80
98 100
184 114 128 142 198 210 156 170 120
140
160
180
200
227 220
240
260
280
Hit 2 : Octadecanamide C18H37NO; MF: 833; RMF: 833; Prob 14.0%; CAS: 124-26-5; Lib: mainlib; ID: 24926. 59
100
O NH2
50
72 43 55
29 0
20
40
60
86 98 80
100
114 128 120
142 156 170 184 198 212 226 240 254 266 140
160
180
200
220
240
260
283 280
Page 47 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1644 (18.795 min): J5169JO2.D Compound in Library Factor = -197 55
100
41
69 50
83 97
29
122
136
111 0
20
40
60
80
100
120
150 164 178 192 206 220 234 248 262 276 290 304 319 140
160
180
200
220
240
260
280
300
320
Hit 1 : Oleanitrile C18H33N; MF: 831; RMF: 878; Prob 59.2%; Lib: mainlib; ID: 2385. 41
100
55
N 50
122
69
29
83
136 97 150
110 0
20
40
60
80
100
120
140
164 178 192 206 220 234
160
180
200
220
248
240
263 260
280
300
320
Hit 2 : Hexadecenenitrile C16H29N; MF: 773; RMF: 853; Prob 10.9%; CAS: 88592-11-4; Lib: mainlib; ID: 5511. 43
100
57 N 50
29
69 83
97 110
122 136
150 164 178
192
206 220 234
0
20
40
60
80
100
120
140
160
180
200
220
240
260
280
300
320
Page 48 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1651 (18.875 min): J5169JO2.D Compound in Library Factor = -168 43 57
100
50 29
0
97
70
20
110
83
40
60
80
124
100
120
138 152 140
166 180 194 208 222 236 250 264 278 292
160
180
200
220
240
260
280
354
311
300
320
340
360
320
340
360
Hit 1 : Eicosanenitrile C20H39N; MF: 871; RMF: 879; Prob 49.4%; CAS: 4616-73-3; Lib: mainlib; ID: 5477. 43
100
57
N
29
50
97
70
110
83 0
20
40
60
80
100
124
120
138 152 140
166 180 194 208 222 236 250 264
160
180
200
220
240
260
278 294 280
300
Hit 2 : Nonadecanenitrile C19H37N; MF: 854; RMF: 877; Prob 27.0%; CAS: 28623-46-3; Lib: replib; ID: 1685. 43
100
57
N
29 50
97 70 83
0
20
40
60
80
110
100
124
120
138 152 140
166 180 194 208 222 236 250
160
180
200
220
240
264 279
260
280
300
320
340
360
Page 49 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1661 (18.989 min): J5169JO2.D Compound in Library Factor = -402 59
100
43 55
50
72 29
0
20
83
40
60
97
80
111 128
100
120
152 140
171 185
160
180
207 222 236 200
220
254 268 284 297
240
260
280
300
320 320
Hit 1 : Nonadecanamide C19H39NO; MF: 787; RMF: 799; Prob 35.1%; CAS: 58185-32-3; Lib: mainlib; ID: 24635. 59
100
NH2 43
O
50
72 29
97
83 0
20
40
60
80
110
100
124
120
138 152 166 180 194 208 222 236 250 140
160
180
200
220
240
260
279 280
297 300
320
300
320
Hit 2 : 9-Octadecenamide C18H35NO; MF: 754; RMF: 758; Prob 9.17%; CAS: 3322-62-1; Lib: mainlib; ID: 2451. 41
100
O
55 83 50
NH2
72 47 97
0
20
40
60
80
100
122 112 120
136
150 164 178 192 206 220 234 248 263
140
160
180
200
220
240
260
281 280
Page 50 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1675 (19.149 min): J5169JO2.D Compound in Library Factor = -509 43
100
57
71
50 29
85 97 111
0
20
40
60
80
100
125 138 152
120
140
171 185
160
180
207 222 236 250 263 200
220
240
260
320
281 280
300
320
Hit 1 : Octadecane, 1-(ethenyloxy)C20H40O; MF: 792; RMF: 798; Prob 8.41%; CAS: 930-02-9; Lib: replib; ID: 2069. 43
100
57 O
29 50
69
83 97 111
0
20
40
60
80
100
125 140 154 168 182 196 208 224 236 252
120
140
160
180
200
220
240
260
281 296 280
300
320
Hit 2 : 10-Undecenoic acid, octyl ester C19H36O2; MF: 790; RMF: 804; Prob 7.76%; CAS: 28080-85-5; Lib: mainlib; ID: 2418. 41
100
55 O O
29
50
69
83
97 0
20
40
60
80
100
112
124
120
149 166 140
160
185 180
211 225 240 200
220
240
278 260
280
296 300
320
Page 51 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1684 (19.252 min): J5169JO2.D Compound in Library Factor = -246 55
100 41
69 50
83
29
97 111
0
20
40
60
80
100
125 138
120
140
152 165 160
185 180
207 222 236 250 263 277 291 200
220
240
260
280
300
320
340
320
340
Hit 1 : Erucic acid C22H42O2; MF: 864; RMF: 864; Prob 20.7%; CAS: 112-86-7; Lib: mainlib; ID: 16740. 55
100
O 41
OH
69 83
50
97
29
111 0
20
40
60
80
100
125
120
139 152 165 179 195207 222 236 250 263 278 291
320
140
300
320
340
300
320
340
160
180
200
220
240
260
280
338
Hit 2 : Oleic Acid C18H34O2; MF: 850; RMF: 865; Prob 13.0%; CAS: 112-80-1; Lib: replib; ID: 856. 41
100
HO
55
O
29
50
69 83 97 111
0
20
40
60
80
100
123 137 151 166 179 193 208 220 235
120
140
160
180
200
220
240
264 260
282 280
Page 52 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1713 (19.583 min): J5169JO2.D Compound in Library Factor = -301 59
100
72 50
43 55 29
0
20
86 40
60
80
98 100
114 128 120
142 156 170 184 198 212 226 240 254 268 282 294 311 140
160
180
200
220
240
260
280
300
320
Hit 1 : Tetradecanamide C14H29NO; MF: 844; RMF: 871; Prob 60.4%; CAS: 638-58-4; Lib: mainlib; ID: 24922. 59
100
O
NH2
50
72 41 55
29 0
20
40
86
60
80
98 100
184 114 128 142 198 210 227 156 170 120
140
160
180
200
220
240
260
280
300
320
300
320
Hit 2 : Dodecanamide C12H25NO; MF: 821; RMF: 855; Prob 22.0%; CAS: 1120-16-7; Lib: mainlib; ID: 24927. 59
100
NH2
O
50 72 29 0
20
43 55 40
60
86 80
100 114 128 142 156 170 184 199 100
120
140
160
180
200
220
240
260
280
Page 53 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1742 (19.914 min): J5169JO2.D Compound in Library Factor = -591 43
100
55
69
50 29
83
97 111
0
20
50
80
136 152 166180
110
140
170
207 222236 200
230
276 290304 320 260
290
320
347 350
382 380
Hit 1 : Nonadecanamide C19H39NO; MF: 779; RMF: 808; Prob 13.0%; CAS: 58185-32-3; Lib: mainlib; ID: 24635. 59
100
NH2 43
O
50
72 29 83
0
20
50
97
80
110
124
110
138 152 166 180 194208 222236 250 140
170
200
230
279 297
260
290
320
350
380
320
350
380
Hit 2 : Oleic Acid C18H34O2; MF: 772; RMF: 796; Prob 9.98%; CAS: 112-80-1; Lib: replib; ID: 856. 41
100
HO
55
O
29
50
69 83 97 111
0
20
50
80
110
151 166 140
170
220 235 200
230
264 260
282 290
Page 54 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1748 (19.982 min): J5169JO2.D Compound in Library Factor = -457 59
100
50
72
43
29 0
20
83 40
60
80
97
114 128
100
120
170 184 140
160
180
282 296
208 222 236 250 264 200
220
240
260
280
300
325 320
Hit 1 : Dodecanamide C12H25NO; MF: 809; RMF: 843; Prob 38.2%; CAS: 1120-16-7; Lib: mainlib; ID: 24927. 59
100
NH2
O
50 72 29 0
20
43 55 40
86
60
80
100 114 128 142 156 170 184 199 100
120
140
160
180
200
220
240
260
280
300
320
Hit 2 : Nonadecanamide C19H39NO; MF: 788; RMF: 792; Prob 16.3%; CAS: 58185-32-3; Lib: mainlib; ID: 24635. 59
100
NH2 43
O
50
72 29 83
0
20
40
60
80
97
110
100
124
120
138 152 166 180 194 208 222 236 250 140
160
180
200
220
240
260
279 280
297 300
320
Page 55 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1791 (20.473 min): J5169JO2.D Compound in Library Factor = -175 59
100
72 50
41
29 0
20
83 40
60
80
97 112 126 100
120
140 154 170 184 198 212 226 240 254 140
160
180
200
220
240
260
277 294 308 320 337 280
300
320
340
Hit 1 : 13-Docosenamide, (Z)C22H43NO; MF: 826; RMF: 826; Prob 48.1%; CAS: 112-84-5; Lib: replib; ID: 6556. 59
100
O H2N
72 50
41 83
29 0
20
40
60
80
97
100
337
112 126 120
154 140
184 198 212
160
180
200
220
234 249 262 276 294 240
260
280
300
320 320
340
Hit 2 : 13-Docosenamide, (Z)C22H43NO; MF: 812; RMF: 814; Prob 48.1%; CAS: 112-84-5; Lib: mainlib; ID: 24934. 59
100
O
72
50
41
126 83 97
29 0
H2N
20
112 140 154
40
60
80
100
120
140
168 184 198
160
180
200
221 220
240 240
263 277 260
280
294 300
320 320
337
340
Page 56 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1816 (20.759 min): J5169JO2.D Compound in Library Factor = -229 59
100
72
50
43
29 0
20
86 98 114 128 40
60
80
100
120
142 156 170 184 198 212 226 240 254 268 282 296 310
339
140
340
160
180
200
220
240
260
280
300
320
Hit 1 : Tetradecanamide C14H29NO; MF: 835; RMF: 855; Prob 42.7%; CAS: 638-58-4; Lib: mainlib; ID: 24922. 59
100
O
NH2
50
72 41 29
0
20
86 40
60
80
128 184 98 114 198 210 227 142 156 170 100
120
140
160
180
200
220
240
260
280
300
320
340
Hit 2 : Dodecanamide C12H25NO; MF: 828; RMF: 857; Prob 32.7%; CAS: 1120-16-7; Lib: mainlib; ID: 24927. 59
100
NH2
O
50 72 29 0
20
43 86 40
60
80
100 114 128 142 156 170 184 199 100
120
140
160
180
200
220
240
260
280
300
320
340
Page 57 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1849 (21.135 min): J5169JO2.D Compound in Library Factor = -394 59
100
43
50
72
29 0
20
83
40
60
80
97
114 128
100
120
152 166 184
140
160
180
207 222 236 249 263 281 296 310 324 200
220
240
260
280
300
320
353 340
360
Hit 1 : Nonadecanamide C19H39NO; MF: 791; RMF: 797; Prob 31.2%; CAS: 58185-32-3; Lib: mainlib; ID: 24635. 59
100
NH2 43
O
50
72 29 83
0
20
40
60
80
97
110
100
124
138 152 166 180 194 208 222 236 250
279 297
140
280
120
160
180
200
220
240
260
300
320
340
360
300
320
340
360
Hit 2 : 9-Octadecenamide, (Z)C18H35NO; MF: 781; RMF: 782; Prob 22.0%; CAS: 301-02-0; Lib: mainlib; ID: 24937. 59
100
O
72
50
H2N
41 83 98 114
29 0
20
40
60
80
100
120
154 170 184 198 140
160
180
200
220 238 220
240
264 260
281 280
Page 58 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1889 (21.592 min): J5169JO2.D Compound in Library Factor = -388 59
100
72 50
43
29 0
83
20
50
80
97
114
154 170 184
110
140
170
207 226 200
249 263 277 291 305 322
230
260
290
348 365
320
350
380
320
350
380
320
350
380
Hit 1 : 9-Octadecenamide, (Z)C18H35NO; MF: 803; RMF: 823; Prob 42.4%; CAS: 301-02-0; Lib: replib; ID: 6559. 59
100
O
72 H2N
50
41
81
29 0
20
50
80
98 112 126 110
140 154
168 184 198
140
170
200
222 238 230
264 281 260
290
Hit 2 : 9-Octadecenamide, (Z)C18H35NO; MF: 792; RMF: 796; Prob 42.4%; CAS: 301-02-0; Lib: mainlib; ID: 24937. 59
100
O
72
50
H2N
41 83 98 114
29 0
20
50
80
110
154 170 184 198 140
170
200
220 238 230
264 260
281 290
Page 59 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1896 (21.672 min): J5169JO2.D Compound in Library Factor = -211 59
100
72
50 43
29 0
20
86 98 114 128 50
80
110
142 156 170 184
140
170
207 226 240 254 268 282 200
230
260
290
310 324 338 320
367
350
380
350
380
Hit 1 : Dodecanamide C12H25NO; MF: 850; RMF: 868; Prob 55.8%; CAS: 1120-16-7; Lib: mainlib; ID: 24927. 59
100
NH2
O
50 72 29 0
20
43 86 50
80
100 114 128 142 156 170 184 199 110
140
170
200
230
260
290
320
Hit 2 : Octadecanamide C18H37NO; MF: 813; RMF: 822; Prob 13.6%; CAS: 124-26-5; Lib: mainlib; ID: 24926. 59
100
O NH2
50
72 43 29
0
20
86 98 114 128 142 156 170 184 198 212 226 240 254 50
80
110
140
170
200
230
260
283 290
320
350
380
Page 60 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1918 (21.923 min): J5169JO2.D Compound in Library Factor = -570 43 59
100
72
50 29
83
97 111
0
20
50
80
128 147 167 184
110
140
170
207 200
222 230
253 260
281 290
320 337 355
382 405
320
350
380
410
320
350
380
410
Hit 1 : 9-Octadecenamide C18H35NO; MF: 764; RMF: 778; Prob 32.2%; CAS: 3322-62-1; Lib: mainlib; ID: 2451. 41
100
O
55 83
NH2 50
72
97 0
20
50
80
122 112 110
150 140
220
178 170
200
230
263 281 260
290
Hit 2 : Nonadecanamide C19H39NO; MF: 744; RMF: 785; Prob 14.7%; CAS: 58185-32-3; Lib: mainlib; ID: 24635. 59
100
NH2 43 50
O 72
29 83 0
20
50
80
97
110 110
138 140
222
166 170
200
230
250 260
279 297 290
320
350
380
410
Page 61 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1985 (22.688 min): J5169JO2.D Compound in Library Factor = -117 57
100 43
71 85
50
99
29 0
20
50
80
113 127
110
141 155 169 183 197211
140
170
200
225239253267281295 309323337351365379393 230
260
290
320
350
380
Hit 1 : Tetratetracontane C44H90; MF: 922; RMF: 922; Prob 9.61%; CAS: 7098-22-8; Lib: mainlib; ID: 20872. 57
100 43
71 50
85
97
29 0
20
50
80
113 127 110
141 155 169 183197 211225239 253267281295
140
170
200
230
260
290
309323337351365379393 320
350
380
Hit 2 : Nonacosane C29H60; MF: 916; RMF: 917; Prob 7.55%; CAS: 630-03-5; Lib: replib; ID: 5696. 57
100
43
71 85
50
99
29 0
20
50
80
113 127
110
141 155 169 183 197211
140
170
200
225239 253267281 295309323337351365 379 230
260
290
320
350
380
Page 62 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 1985 (22.688 min): J5169JO2.D Compound in Library Factor = -161 57
100 43
71 85
50
99
29 0
20
50
80
113 127
110
141 155 169 183197 211225
140
170
200
239253267281295309323337 351365379393
230
260
290
320
350
380
Hit 1 : Tetratetracontane C44H90; MF: 923; RMF: 923; Prob 9.79%; CAS: 7098-22-8; Lib: mainlib; ID: 20872. 57
100 43
71 50
85
97
29 0
20
50
80
113 127 110
141 155 169 183197 211225239 253267281295
140
170
200
230
260
290
309323337351365379393 320
350
380
Hit 2 : Heptacosane C27H56; MF: 917; RMF: 918; Prob 7.69%; CAS: 593-49-7; Lib: replib; ID: 5462. 57
100 43
71 50 85 99
29 0
20
50
80
113 127 141
110
140
155 169183 197211225 239253267281295309323 170
200
230
260
290
320
380 350
380
Page 63 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 2139 (24.446 min): J5169JO2.D Compound in Library Factor = -1187 57
100
43 50
29 0
69
20
83
60
219
147
97 100
140
232 180
220
263
301
260
300
502
405 427 340
380
420
460
500
Hit 1 : Bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propyl] maleate C38H56O6; MF: 616; RMF: 675; Prob 20.6%; Lib: mainlib; ID: 20093. 57
100
O O O
50
O
HO
OH
41 69 0
20
60
147
91 100
140
189 180
219
246
220
263
297
260
300
344 362 340
425 380
420
478 460
500
Hit 2 : 4-(3,5-Di-tert-butyl-4-hydroxyphenyl)butyl acrylate C21H32O3; MF: 593; RMF: 643; Prob 7.53%; CAS: 87033-84-9; Lib: mainlib; ID: 21235. 57
100
OH 189 41
50
332
O
219 77 0
20
60
91
147
O
115
100
232 140
180
220
261 260
297 300
340
380
420
460
500
Page 64 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 2170 (24.800 min): J5169JO2.D Compound in Library Factor = -1275 57
100
50 147
41 29 0
20
91
69 50
80
105 110
131
441
159
140
170
191
219 237
200
230
308 329
273 260
290
320
385 350
380
410
440
Hit 1 : Methylenebis(2,4,6-triisopropylphenylphosphine) C31H50P2; MF: 545; RMF: 626; Prob 45.7%; Lib: mainlib; ID: 161561. 441
100
50 PH
0
27 20
43 53 65 77 91 50
80
115 110
203
149 140
170
200
PH 233 230
249 279 260
290
397
355 320
350
380
410
440
Hit 2 : 4-Pyrimidinecarboxylic acid, 2,6-bis[(tert-butyldimethylsilyl)oxy]-, tert-butyldimethylsilyl ester C23H46N2O4Si3; MF: 510; RMF: 552; Prob 11.5%; Lib: mainlib; ID: 161552. 441
100
73 Si N
50 O 41 85 20
50
Si
80
100 110
147 140
174 198 170
200
226 230
269 285 260
290
311327 320
O
N
Si
57
0
O
O 355 350
384 380
425 410
440
Page 65 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 2349 (26.844 min): J5169JO2.D Compound in Library Factor = -389 57
100 43
71 50
85
99
29 0
20
60
100
127 155 183 140
180
219 239 263 220
260
530
295 323 351 379 300
340
380
420
460
500
540
380
420
460
500
540
380
420
460
500
540
Hit 1 : Heptacosane C27H56; MF: 853; RMF: 915; Prob 6.90%; CAS: 593-49-7; Lib: replib; ID: 5462. 57
100 43
71 50 85 99 0
20
60
100
127 155 183 211 239 267 295 323 140
180
220
260
300
340
380
Hit 2 : Tetracosane C24H50; MF: 851; RMF: 912; Prob 6.36%; CAS: 646-31-1; Lib: replib; ID: 5493. 57
100 43
71 50
85
29 0
20
99 60
100
127 155 183 211 239 267 295 140
180
220
260
300
338 340
Page 66 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 2386 (27.266 min): J5169JO2.D Compound in Library Factor = -159 57
100
43 50
0
219
69
29
83
20
60
147
97 100
140
203 180
232
220
263 260
530 317 345 374 300
340
380
459 420
460
500
540
Hit 1 : Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, octadecyl ester C35H62O3; MF: 744; RMF: 744; Prob 87.1%; CAS: 2082-79-3; Lib: mainlib; ID: 162602. 530
100 O O 57
HO
515
50 219 69 83 29 0
147
97
203
232
125
20
60
100
140
180
220
278 260
317 345 373 401 300
340
380
431 420
474 460
500
540
Hit 2 : Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, octadecyl ester C35H62O3; MF: 690; RMF: 694; Prob 87.1%; CAS: 2082-79-3; Lib: replib; ID: 27601. 530
100 57
O
42 O HO
50 69
219 83 97
0
20
60
100
203 232
147 140
180
220
515 278 260
374 402 430
317 300
340
380
420
474 460
500
540
Page 67 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 2979 (34.036 min): J5169JO2.D Compound in Library Factor = -207 57
100
43
71
50
85
97
29 0
20
40
60
80
100
113 127 141 155 169 183 197 120
140
160
180
200
225 239 253 266 281 295 220
240
260
280
300
Hit 1 : Eicosane, 2-methylC21H44; MF: 893; RMF: 907; Prob 6.45%; CAS: 1560-84-5; Lib: replib; ID: 5423. 57
100
43
71 50 85 29 0
20
99
40
60
80
100
113
127 141 155 169 183 197 211
120
140
160
180
200
220
253 240
260
281 280
300
Hit 2 : Heneicosane C21H44; MF: 891; RMF: 895; Prob 5.95%; CAS: 629-94-7; Lib: replib; ID: 5723. 57
100
71 43
85
50
99
29 0
20
40
60
80
100
113
127 141 155 169 183 197 211 225 239 253 267
120
140
160
180
200
220
240
260
296 280
300
Page 68 of 80
HEADSPACE GCMS RESULTS
Page 69 of 80
File : Operator : Acquired : Instrument : Sample Name: Misc Info : Vial Number:
C:\HPCHEM\1\DATA\2010\JOB2010\J5169JOR\J5169HS.D 21 Oct 2010 11:44 DMS Instr J5169 Jordi Unknown
using AcqMethod HEADSTD2
1
Abundance
TIC: J5169HS.D
3.4e+07
3.2e+07
3e+07
2.8e+07
2.6e+07
2.4e+07
2.2e+07
2e+07
1.8e+07
1.6e+07
1.4e+07
1.2e+07
1e+07
8000000
6000000
4000000
2000000
Time-->
1.00
2.00
3.00
4.00
5.00
6.00
7.00
8.00
9.00
10.00
11.00
12.00
13.00
Page 70 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 125 (1.455 min): J5169HS.D Compound in Library Factor = -136 45
100
43 29
50
39 41 42 38 40
31 30 0
20
24
28
32 32
36
40
59
46 44
53 55 57 48
52
60
56
60
64
68
64
68
64
68
Hit 1 : Isopropyl Alcohol C3H8O; MF: 826; RMF: 857; Prob 55.5%; CAS: 67-63-0; Lib: replib; ID: 3548. 45
100
50 OH 27 0
29
26 28 20
24
28
43 39 41
31 32
36
40
44 46 44
59 48
52
56
60
Hit 2 : Isopropyl Alcohol C3H8O; MF: 802; RMF: 804; Prob 55.5%; CAS: 67-63-0; Lib: mainlib; ID: 14532. 45
100
50 OH 27 0
26 20
24
43 39 41
29 31
28
32
36
40
44
46
57 48
52
56
59 60
Page 71 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 175 (2.026 min): J5169HS.D Compound in Library Factor = 237 42
100
71 39
50
43
29 40 31
0
20
25
38
44
34
30
35
40
45
50
53 55 57
50
55
69 60
65
73
70
75
80
75
80
75
80
Hit 1 : Furan, tetrahydroC4H8O; MF: 933; RMF: 933; Prob 87.4%; CAS: 109-99-9; Lib: replib; ID: 1325. 42
100
41
O
50
29 0
20 20
72
39
27 26
38
31 33
25
30
35
43
40
44
40
45
50
53 55 57
50
55
69 60
65
73
70
Hit 2 : Furan, tetrahydroC4H8O; MF: 893; RMF: 894; Prob 87.4%; CAS: 109-99-9; Lib: replib; ID: 1305. 42
100
50 27
39
29
0
O
41
20 20
26 28 25
31 30
34 35
38
40 40
72
43 44
46
45
50 50
53 55 57 59 55
60
66 65
70 70
73
Page 72 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 582 (6.673 min): J5169HS.D Compound in Library Factor = -151 43
100
50 41 39 0
71
32 20
30
85
57
29
40
50
60
70
98
77 82 80
90
100
112 110
126 120
130
142 140
150
Hit 1 : Nonane, 5-methylC10H22; MF: 894; RMF: 895; Prob 15.0%; CAS: 15869-85-9; Lib: mainlib; ID: 8816. 43
100
85 50 57 29 0
20
30
41 71 40
50
60
70
98
77 80
90
100
112 110
127 120
130
142 140
150
140
150
Hit 2 : Hexane, 2,3,5-trimethylC9H20; MF: 890; RMF: 903; Prob 12.7%; CAS: 1069-53-0; Lib: replib; ID: 2635. 43
100
50 85 57
41
71
27 0
20
30
128 40
50
60
70
80
90
100
110
120
130
Page 73 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 594 (6.810 min): J5169HS.D Compound in Library Factor = 109 57
100
43 71
50
29 39
0
53 20
30
40
50
77 60
70
85
80
112
98 90
100
110
126 120
130
142 140
150
Hit 1 : Nonane, 3-methylC10H22; MF: 925; RMF: 925; Prob 32.1%; CAS: 5911-04-6; Lib: replib; ID: 5419. 57
100
43
71
50 29 27 0
20
30
41
39
85
40
50
60
70
80
112
98 90
100
110
127 120
130
142 140
150
Hit 2 : Nonane, 3-methylC10H22; MF: 917; RMF: 917; Prob 32.1%; CAS: 5911-04-6; Lib: replib; ID: 5418. 57
100
43 50
29
71
41
27 39 53 0
20
30
40
50
77 60
70
80
85
113 91 90
98 100
127 110
120
130
142 140
150
Page 74 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 627 (7.187 min): J5169HS.D Compound in Library Factor = 144 43
100
57
41
29
50
71 85
0
53
32 37 20
30
40
50
98
77 60
70
80
90
100
142
113 110
120
130
140
150
Hit 1 : Decane C10H22; MF: 952; RMF: 952; Prob 39.6%; CAS: 124-18-5; Lib: replib; ID: 5329. 57
100 43
50
41
71 85
29 0
53 20
30
40
50
99
77 60
70
80
90
100
142
113 110
120
130
140
150
Hit 2 : Decane C10H22; MF: 940; RMF: 941; Prob 39.6%; CAS: 124-18-5; Lib: mainlib; ID: 6868. 43
100
57
50
29
41 71
27
0
85 53
20
30
40
50
99
77 60
70
80
90
100
113 110
126 120
130
142 140
150
Page 75 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 658 (7.541 min): J5169HS.D Compound in Library Factor = -246 41
100
69
55
50
39 83
29 53 0
33 20
30
97
65 40
50
60
77 70
91
80
90
100
111 110
140 120
130
140
150
Hit 1 : Cyclopentane, pentylC10H20; MF: 861; RMF: 862; Prob 13.8%; CAS: 3741-00-2; Lib: mainlib; ID: 28159. 69
41
100
55
83
50
43
29
97
27
0
140
111 91
20
30
40
50
60
70
80
90
125 100
110
120
130
140
150
140
150
Hit 2 : Cyclopentane, butylC9H18; MF: 855; RMF: 865; Prob 10.9%; CAS: 2040-95-1; Lib: mainlib; ID: 3070. 41
100
69 55
39
50
83 97
27
0
37 20
30
40
50
126
65
51 60
77 70
80
111
91 90
100
110
120
130
Page 76 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 663 (7.598 min): J5169HS.D Compound in Library Factor = 226 146
100
75
50
32
37
30
55
43
30 0
111
50
47 40
50
61 60
84
66 70
80
91 90
97
142
100
110
120
130
140
150
160
Hit 1 : Benzene, 1,3-dichloroC6H4Cl2; MF: 866; RMF: 897; Prob 35.9%; CAS: 541-73-1; Lib: replib; ID: 19431. 146
100 Cl
111
50 75 50 37 0
30
40
Cl 55
50
85
61 60
70
80
97 90
120
100
110
120
131 130
140
150
160
Hit 2 : Benzene, 1,2-dichloroC6H4Cl2; MF: 866; RMF: 886; Prob 35.9%; CAS: 95-50-1; Lib: replib; ID: 19426. 146
100 Cl Cl 50
111 75
50 0
31 30
37 40
55 50
85
61 60
70
80
97 90
100
120 110
120
131 130
140
150
160
Page 77 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 705 (8.077 min): J5169HS.D Compound in Library Factor = -367 43
100
58
50 32
41 39
0
30
51
40
50
71
55 60
99
77 82 85
68 70
80
90
100
142 110
120
130
140
150
130
140
150
140
150
Hit 1 : 2-Hexanone, 4-methylC7H14O; MF: 826; RMF: 879; Prob 24.0%; CAS: 105-42-0; Lib: replib; ID: 2188. 43
100
O
58 50 41 85
71 0
67 30
40
50
60
99 70
80
90
100
114 110
120
Hit 2 : 2-Hexanone, 5-methylC7H14O; MF: 816; RMF: 828; Prob 16.9%; CAS: 110-12-3; Lib: mainlib; ID: 7217. 43
100
50
O 58 41
0
31 30
63 40
50
60
71 70
81 85 80
99 90
100
114 110
120
130
Page 78 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 720 (8.249 min): J5169HS.D Compound in Library Factor = 177 100
75
50
111 192
50 71
37 43
29 0
20
30
58
40
60
96
79
64 50
85
70
80
90
100 110 120 130 140 150 160 170 180 190 200
Hit 1 : Benzene, 1-bromo-3-chloroC6H4BrCl; MF: 812; RMF: 846; Prob 33.6%; CAS: 108-37-2; Lib: replib; ID: 23330. 192
100 111
50
Br
75 50
0
26 20
30
38 40
Cl 55 61
50
60
96
85 70
80
90
128
155
100 110 120 130 140 150 160 170 180 190 200
Hit 2 : 4-Chlorophenylselenol C6H5ClSe; MF: 808; RMF: 853; Prob 28.4%; CAS: 16645-10-6; Lib: mainlib; ID: 120419. 192
100
111
SeH
75
50
50 Cl 37
0
20
30
40
85
55 61 50
60
70
80
96 90
130
155
100 110 120 130 140 150 160 170 180 190 200
Page 79 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 788 (9.025 min): J5169HS.D Compound in Library Factor = 1033 180
100
74
50
37
50
84
54 61 0
145
109
30
40
50
60
90 70
80
90
97 100
120 110
120
133 130
156 140
150
160
170
180
190
200
190
200
190
200
Hit 1 : Benzene, 1,2,4-trichloroC6H3Cl3; MF: 954; RMF: 954; Prob 45.7%; CAS: 120-82-1; Lib: replib; ID: 22722. 182
100 Cl Cl 50 74 37 0
30
40
50 50
84
61 60
70
145
109
80
91 90
Cl 97 100
110
120
131
120
130
140
150
160
170
180
Hit 2 : Benzene, 1,2,3-trichloroC6H3Cl3; MF: 942; RMF: 953; Prob 30.4%; CAS: 87-61-6; Lib: replib; ID: 22721. 182
100 Cl
Cl
Cl
50
37 0
30
40
50 50
109
74
145
84 91
55 61 60
70
80
90
97 100
119 110
120
130
140
150
160
170
180
Page 80 of 80
** Search Report Page 1 of 1 ** Unknown: Scan 819 (9.379 min): J5169HS.D Compound in Library Factor = 889 180
100
74 50
109 37
0
20
29
41
30
40
145
84 50 54 61 50
60
90 70
80
90
96
120
133
100 110 120 130 140 150 160 170 180 190 200
Hit 1 : Benzene, 1,2,3-trichloroC6H3Cl3; MF: 933; RMF: 950; Prob 57.1%; CAS: 87-61-6; Lib: replib; ID: 22721. 182
100 Cl
Cl
50
Cl
37 0
20
30
40
50
109
74
145
84 91
55 61
50
60
70
80
90
97
119
100 110 120 130 140 150 160 170 180 190 200
Hit 2 : Benzene, 1,2,3-trichloroC6H3Cl3; MF: 933; RMF: 936; Prob 57.1%; CAS: 87-61-6; Lib: replib; ID: 22558. 180
100 Cl
Cl
50
Cl
74
145
109 84
37 0
50
26 20
30
40
50
61 60
90 97 70
80
90
119
131
156
100 110 120 130 140 150 160 170 180 190 200
