www.jordilabs.com Page 1 Perfume: Generic vs. Name Brand CASE STUDY Perfume: Generic vs. Name Brand PROBLEM A personal care products formulation lab was trying to understand how their version of a popular designer perfume compared to the “real thing”. Sensory tests demonstrated that the scent of their version faded more quickly, and that their product dried the skin. Jordi’s role was to determine the source of the unfavorable effects to aid them in improving their formula. ANALYTICAL STRATEGY After an initial consultation call to understand the customer’s ultimate goals for the investigative analysis, Jordi Labs prepared a thorough technical proposal detailing a tailored series of recommended analytical techniques and their applicability to solving the customer’s problem. The final analytical approach agreed to by both parties is outlined below. GC-FID was used to screen for the relative quantity of alcohol between the two products and to screen for other potential volatiles. A greater alcohol concentration can affect drying of the skin. DMS was used to compare the chemistry of the oils and fragrance package in the two materials. This technique is not strictly quantitative, but an estimation of relative quantities between the products was achieved by comparing peak areas. TGA was used to compare the percentage residuals, relating to inorganic sample components. CONCLUSIONS We found that the customer’s product had a notably higher alcohol content and different fragrance package as compared to the competitive product. Read the following report to see the full analysis.
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www.jordilabs.com Page 1
Perfume: Generic vs. Name Brand
CASE STUDY Perfume: Generic vs. Name Brand
PROBLEM A personal care products formulation lab was trying to understand how their version of a popular designer perfume compared to the “real thing”. Sensory tests demonstrated that the scent of their version faded more quickly, and that their product dried the skin. Jordi’s role was to determine the source of the unfavorable effects to aid them in improving their formula. ANALYTICAL STRATEGY After an initial consultation call to understand the customer’s ultimate goals for the investigative analysis, Jordi Labs prepared a thorough technical proposal detailing a tailored series of recommended analytical techniques and their applicability to solving the customer’s problem. The final analytical approach agreed to by both parties is outlined below. GC-FID was used to screen for the relative quantity of alcohol between the two products and to screen for other potential volatiles. A greater alcohol concentration can affect drying of the skin. DMS was used to compare the chemistry of the oils and fragrance package in the two materials. This technique is not strictly quantitative, but an estimation of relative quantities between the products was achieved by comparing peak areas. TGA was used to compare the percentage residuals, relating to inorganic sample components. CONCLUSIONS We found that the customer’s product had a notably higher alcohol content and different fragrance package as compared to the competitive product. Read the following report to see the full analysis.
S P E C I A L I S T S I N L I Q U I D C H R O M A T O G R A P H Y4 M i l l S t , B e l l i n g h a m , M A . 0 2 0 1 9 U S A
Tel: +1 (508) 966-1301 Fax: +1 (508) 966-4063
W E B : w w w . j o r d i f l p . c o m | E M : i n f o @ j o r d i f l p . c o m
WEB: WEB: www.jordilabs.com EMAIL: EMAIL: [email protected]
Final Report
Jordi Labs Perfume Analysis
Date: 06/30/10
Prepared by: Dr. Mark Jordi President Jordi Labs LLC
Report Number: J4916
Jordi Labs Confi dential
MATERIAL SOLUTIONS. UNCOMPROMISING INTEGRITY.Page 1 of 103
June 30, 2010 Your Name Here P: xxx-xxx-xxx Your Company Name Here E: [email protected] Dear Client, Please find enclosed the test results for your sample described as:
1. Designer – Original Designer Product 2. Imitation – Imitation Product
The following tests were performed:
1. Desorption Mass Spectroscopy (DMS) 2. Thermogravimetric Analysis (TGA) 3. Gas Chromatography - Flame Ionization Detector (GC-FID)
Objective The objective of this work is to compare a designer and an imitation perfume. Special attention is paid to sources of fragrance longevity and materials which may cause drying of the skin. Summary of Results The perfumes were found to contain similar components by DMS. The Designer sample was found to contain some additional fragrance components and a UV-B absorber. The Imitation sample was found to contain isopropyl myristate, which is reported to be an emollient. GC-FID and TGA were able to show the composition differences in the samples. The Designer sample was found to contain larger fragrance content, and correspondingly a lower amount of ethanol.
Page 2 of 103
Individual Test Results A summary of the individual test results is provided below. All accompanying data, including spectra, has been included in the data section of this report. DMS: – The fragrance mixture and other volatile sample components were investigated by DMS. The samples were analyzed using an injection port temperature of 310ºC. Identifications are based on comparison with the NIST spectral library of over 147,350 compounds. Match quality is based on a 1000 scale with a perfect match indicted by a score of 1000. Table I contains a list of the components that were detected in each sample.
Table I DMS Results
Component Designer Imitation Retention Time (minutes)
Apparent Purpose
Ethanol X X 3.2 Solvent Propylene glycol X 4.3 Carrier
Pinene X X 5.6 (α), 6.0 (β) Fragrance Myrcene X 6.1 Fragrance Limonene X X 6.6 Fragrance
3,7-dimethyl-1,6-Octadien-3-ol (Linalool)
X X 7.3 Fragrance
Laevo-camphor X 7.8 Fragrance Benzyl Acetate X X 7.9 Fragrance
Estragole X 8.4 Fragrance Turpineol X 8.2 Fragrance
Benzene propanol X 8.6 Fragrance Citronellol X X 8.7 Fragrance
3,7-dimethyl-2-aminobenzoate-1,6-octadien-
3-ol X X 8.9 Fragrance
(E)-citral X 9.1 Fragrance 2,6-dimethyl-2,6-octadiene X X 9.8 Fragrance
Neryl Acetate X X 9.9 Fragrance Geranyl Acetate X X 10.1 Fragrance
Vanillin X X 10.8 Fragrance Coumarin X X 11.0 Fragrance
Diethyl phthalate X X 12.3 Cedrol X 12.3 Fragrance
Methyl dihydrojasmonate X X 12.9 Fragrance Cubenol X 12.6 Fragrance Nuciferol X 13.4 Fragrance
Benzyl Benzoate X 13.5 Stabilizer
Page 3 of 103
Component Designer Imitation Retention Time (minutes)
Apparent Purpose
Cedryl acetate X X 13.8 Fragrance Isopropyl Myristate X 13.8 Emollient 6,7-diethyl-1,2,3,4-tetrahydro-1,1,4,4-
tetramethyl-naphthalene X 14.0 Fragrance
Versalide X X 14.4 Fragrance Isophytol X 14.8 Fragrance
Musk ketone X X 15.3 Fragrance Ethylene brassylate X X 15.5 Fragrance
Octyl methoxycinnamate X 17.3 UV-B
absorber Cinnamyl cinnamate X 17.9 Fragrance
* X indicates that a particular compound was detected in the sample.
TGA The sample was subjected to TGA analysis over the temperature range from ambient to 1000ºC. The samples were analyzed under nitrogen. Analysis results are shown in Table II. The decomposition of the Designer sample took place in three steps. The large initial weight loss is most likely due to loss of the ethanol solvent which accounted for approximately 85% of the total sample. The remaining two losses can be attributed to evaporation and thermal degradation of the fragrance components. The thermogram for the Imitation sample only exhibited two recognizable weight losses. Again the first can be attributed to the loss of ethanol, and the second to the loss of fragrance components. The major difference between the two samples is the relative amount of loss observed in each portion. The Imitation sample lost 94% at low temperature as compared to 84% for the Designer sample. This observation agrees with data from GC-FID, confirming that the Imitation sample contains more ethanol and less of the fragrance components. The Imitation sample was also observed to contain slightly more (~0.3%) residual inorganic material.
Table II TGA Weight Loss
Sample Weight Loss
Step Weight Loss
% Total % Weight
Loss % Residual
Designer 1 84.97
99.49 0.51 2 10.40 3 4.123
Imitation 1 93.82 99.15 0.85
2 5.333
Page 4 of 103
Figure I – Overlay of TGA thermograms. GC-FID GC-FID was used to screen the samples for the relative quantity of the solvent and other volatile materials. The Imitation sample was observed to contain a larger amount of ethanol than was observed for the Designer sample. This conclusion is based on the observed peak area of the peak at 2.5 minutes retention time. Figure II contains an overlay of the GC-FID chromatograms in this region.
Page 5 of 103
azouiri
Text Box
Designer - Red Imitation - Blue
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Text Box
Figure II – Overlay of GC-FID chromatograms in the solvent region. Additional components, including the fragrances detected, were observed between 6 and 20 minutes retention time. All components observed in the Imitation sample appear at lower concentration than those observed in the Designer sample. Figure III contains an overlay of sample chromatograms in this region.
Figure III – Overlay of GC-FID chromatograms in the fragrance region.
Page 6 of 103
azouiri
Text Box
Designer - Red Imitation - Blue
azouiri
Text Box
Designer - Red Imitation - Blue
Analysis Conditions DMS The samples were analyzed using a Hewlet 5890 gas chromatograph in conjunction with a 5972 mass selective detector and a thermal desorption attachment. Data acquisition was accomplished using chemstation software. Sample peaks were compared with over 147,350 reference compounds using the NIST/EPA/NIH mass spectral search program. A blank run was used immediately before analysis of the samples to ensure the absence of contaminants. The sample was analyzed in duplicate to confirm the repeatability of the results. Sample Size = 0.1µL Initial Delay = 2.0 minutes Initial Temperature: 50ºC Final Temperature: 320ºC Temperature Ramp Rate 1: 15ºC per minute Injector Port Temperature: 310ºC Detector Temperature: 310ºC Injector Split = NA Mass Range: Low Mass = 29, High Mass = 550 TGA Analysis of samples was accomplished using a TA 500 Thermogravimetric Analyzer in combination with TA Universal Analysis software. Approximately 30mg of the sample was weighed into a platinum weigh boat for each analysis. Samples were run under a nitrogen atmosphere and heated from ambient to 1000°C at a rate of 20°C per minute. GC-FID The samples were analyzed directly using an HP 5890a gas chromatograph in conjunction with a flame ionization detector. Data acquisition was accomplished using chemstation software. A blank run was used immediately before analysis of the samples to insure the absence of contaminants. The following run conditions were applied for Gas Chromatographic analysis: Injection Size = 1uL Initial Temperature: 50ºC Final Temperature: 320ºC Temperature Ramp Rate 1: 15ºC per minute Injector Port Temperature: 310ºC Detector Temperature: 320ºC
Page 7 of 103
Injector Split = NA Column = RTX-5MS 30m x .25mm Closing Comments Deformulation of an unknown material is intended to provide a best estimate of the chemical nature of the sample. All chemical structures are supported by the evidence presented but are subject to revision upon receipt of additional evidence. Additional factors such as material processing conditions may also affect final material properties. Jordi Labs’ reports are issued solely for the use of the clients to whom they are addressed. No quotations from reports or use of the Jordi name is permitted except as authorized in writing. The liability of Jordi Labs with respect to the services rendered shall be limited to the amount of consideration paid for such services and do not include any consequential damages. Jordi Labs specializes in polymer testing and has 25 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 103
Appendix
Table of Contents
• Pages 10-95 – DMS Data • Page 96-100 – TGA Data • Page 101-103 – GC-FID Data
Page 9 of 103
DMS RESULTS Designer
Page 10 of 103
File : C:\HPCHEM\1\DATA\2010\JOB2010\EXPDEF\Designer.DOperator : KRAcquired : 5 Jun 2010 21:35 using AcqMethod DESORP2 Instrument : DMS InstrSample Name: Designer .1ul Misc Info : desorp2 inj 310 ramp 50-320 15C/min Vial Number: 100
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
200000
400000
600000
800000
1000000
1200000
1400000
1600000
1800000
2000000
2200000
2400000
2600000
2800000
3000000
3200000
3400000
3600000
3800000
4000000
4200000
4400000
Time-->
Abundance TIC: Designer3.D 3.46
5.59
6.03
6.11
6.60
6.73
6.88
7.37
7.84
8.00 8.37
8.76
8.99
9.10
9.84
9.95
10.16
10.30
10.49
10.63
10.82
11.08
11.46
12.34
12.86
13.03
13.26
13.36
13.58
13.75
13.92
13.99
14.36
14.41 14.79 15.32
15.54
16.44
17.30
17.89 21.82
24.07
Page 11 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 300 (3.464 min): Designer.DCompound in Library Factor = 475
20 23 26 29 32 35 38 41 44 47 50 53 56 590
50
100
29
31
33 40414243
45
46
47
Hit 1 : Ethyl alcoholC2H6O; MF: 921; RMF: 921; Prob 94.3%; CAS: 64-17-5; Lib: replib; ID: 551.
20 23 26 29 32 35 38 41 44 47 50 53 56 590
50
100
22 242526
27
28
2930
31
3233 3940414243
44
45
46
47
OH
Hit 2 : Ethyl alcoholC2H6O; MF: 912; RMF: 913; Prob 94.3%; CAS: 64-17-5; Lib: mainlib; ID: 1334.
20 23 26 29 32 35 38 41 44 47 50 53 56 590
50
100
242526
27
28
29
30
31
33 414243
44
45
46
47
OH
Page 12 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 486 (5.588 min): Designer3.DCompound in Library Factor = -110
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
29
41
53 67
77
87
93
105 121136
207
Hit 1 : 1R-.alpha.-PineneC10H16; MF: 947; RMF: 952; Prob 17.0%; CAS: 7785-70-8; Lib: replib; ID: 12053.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
41
53 67
77
93
105 121 136
Hit 2 : .alpha.-PineneC10H16; MF: 946; RMF: 953; Prob 16.3%; CAS: 80-56-8; Lib: mainlib; ID: 51652.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
2741
5358
67
77
93
105 121136
Page 13 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 525 (6.033 min): Designer3.DCompound in Library Factor = -100
20 30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
29
39
41
4353
57
67
69
74
77
89
91
93
99107
121136
Hit 1 : .beta.-PineneC10H16; MF: 941; RMF: 941; Prob 31.9%; CAS: 127-91-3; Lib: replib; ID: 11947.
20 30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
27
29
39
41
4353 67
69
7991
93
107121 136
Hit 2 : Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S)-C10H16; MF: 939; RMF: 944; Prob 29.4%; CAS: 18172-67-3; Lib: replib; ID: 11958.
20 30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
2739
41
4353
57
67
69 79
89
91
93
107121
136
Page 14 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 532 (6.113 min): Designer3.DCompound in Library Factor = 125
20 30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
29
39
41
4353 67
69
79
85
91
93
100 107 121 136
Hit 1 : .beta.-MyrceneC10H16; MF: 913; RMF: 915; Prob 53.6%; CAS: 123-35-3; Lib: mainlib; ID: 3407.
20 30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
27
29
39
41
4353 67
69
74
7991
93
107 121 136
Hit 2 : .beta.-MyrceneC10H16; MF: 897; RMF: 899; Prob 53.6%; CAS: 123-35-3; Lib: replib; ID: 1200.
20 30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
2739
41
4353
65
67
69
79
89
91
93
107 121 136
Page 15 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 575 (6.604 min): Designer3.DCompound in Library Factor = -103
20 30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
2937
39
51
53
55 65
68
74
77
79
89
93
107 121136
154
Hit 1 : LimoneneC10H16; MF: 935; RMF: 936; Prob 21.9%; CAS: 138-86-3; Lib: replib; ID: 7399.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
27
29
32
39
41
51
53
55
58
65
68
77
79
89
93
107 121 136
Hit 2 : D-LimoneneC10H16; MF: 931; RMF: 931; Prob 18.5%; CAS: 5989-27-5; Lib: replib; ID: 7415.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
27
32
41
43 51
53
55 65
68
74
7779
8189
93
107 121 136
Page 16 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 586 (6.730 min): Designer3.DCompound in Library Factor = -371
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
29
32
41
55
67
83
93
100
107 121 136 156 207 253
Hit 1 : 2-Butenoic acid, 3-methyl-, 2-methylpropyl esterC9H16O2; MF: 818; RMF: 858; Prob 21.2%; CAS: 30434-54-9; Lib: mainlib; ID: 40872.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
29 39 55
67
83
100
113 156
O
O
Hit 2 : 3-Methyl-2-butenoic acid, heptyl esterC12H22O2; MF: 815; RMF: 846; Prob 18.7%; Lib: mainlib; ID: 41622.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
2941
55
69
83
100
113 198
O
O
Page 17 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 599 (6.878 min): Designer3.DCompound in Library Factor = 165
20 30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
29
39 43
51 55 6574
77
79
8389
91
93
105
121
125
136
Hit 1 : 1,4-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-C10H16; MF: 947; RMF: 956; Prob 28.7%; CAS: 99-85-4; Lib: replib; ID: 12042.
20 30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
2739 43
5155
65
77
79
89
91
93
105
121 136
Hit 2 : 1,4-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-C10H16; MF: 946; RMF: 962; Prob 28.7%; CAS: 99-85-4; Lib: replib; ID: 12040.
20 30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
27
29
39 43
5155 65
77
79
89
91
93
105
121 136
Page 18 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 642 (7.369 min): Designer3.DCompound in Library Factor = 178
20 30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
29
31
39
43
51
53
55
67
69
71
80
83
86
93
96 107
121
125136
154
Hit 1 : 1,6-Octadien-3-ol, 3,7-dimethyl-C10H18O; MF: 918; RMF: 918; Prob 74.5%; CAS: 78-70-6; Lib: mainlib; ID: 30690.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
27
31
39
41
45 5153
55
59 65
67
69
71
8083
93
96 107
121
127136
154
OH
Hit 2 : 1,6-Octadien-3-ol, 3,7-dimethyl-C10H18O; MF: 915; RMF: 919; Prob 74.5%; CAS: 78-70-6; Lib: replib; ID: 8161.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
27
31
39
41
45 5153
55
59 65
67
69
71
8083
93
96 107
121
127136
OH
Page 19 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 683 (7.837 min): Designer3.DCompound in Library Factor = 141
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
29
32
41
55 69
81
95
108
119 137
152
207 253
Hit 1 : Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-, (1S)-C10H16O; MF: 942; RMF: 967; Prob 43.8%; CAS: 464-48-2; Lib: mainlib; ID: 53149.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
27
4155 69
81
95
108
123 137
152
O
Hit 2 : CamphorC10H16O; MF: 928; RMF: 936; Prob 27.4%; CAS: 76-22-2; Lib: replib; ID: 12335.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
27
41
5569
81
95
108
121 137
152
O
Page 20 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 697 (7.997 min): Designer3.DCompound in Library Factor = 336
20 30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
2939
43
5163
65
69 74
79
85
91
95
108
121 138
150
Hit 1 : Acetic acid, phenylmethyl esterC9H10O2; MF: 944; RMF: 949; Prob 89.2%; CAS: 140-11-4; Lib: replib; ID: 14560.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
27 3139
43
5163
65
74
79
86
91
108
150
O
O
Hit 2 : Acetic acid, phenylmethyl esterC9H10O2; MF: 933; RMF: 938; Prob 89.2%; CAS: 140-11-4; Lib: mainlib; ID: 64787.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
27 31
3941
43
45
5163
65
74
77
79
86
91
108
150
O
O
Page 21 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 730 (8.374 min): Designer3.DCompound in Library Factor = 342
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
29
39 5155 63
74
7791 105
121
133
148
253
Hit 1 : EstragoleC10H12O; MF: 960; RMF: 962; Prob 75.2%; CAS: 140-67-0; Lib: replib; ID: 19656.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
2739
5163
74
7791 105
121
133
148
O
Hit 2 : EstragoleC10H12O; MF: 959; RMF: 972; Prob 75.2%; CAS: 140-67-0; Lib: mainlib; ID: 94865.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
2739
51
5563
77
91 105
121
133
148
O
Page 22 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 764 (8.762 min): Designer3.DCompound in Library Factor = -107
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
31
41
55
69
8195
109 123
129138 156 253
Hit 1 : 6-Octen-1-ol, 3,7-dimethyl-C10H20O; MF: 922; RMF: 924; Prob 31.9%; CAS: 106-22-9; Lib: mainlib; ID: 3042.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
27
41
55
69
82
95
109 123138 156
HO
Hit 2 : 6-Octen-1-ol, 3,7-dimethyl-, (R)-C10H20O; MF: 918; RMF: 921; Prob 26.9%; CAS: 1117-61-9; Lib: mainlib; ID: 28138.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
27
41
55
69
8195
109 123138 156
OH
Page 23 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 784 (8.991 min): Designer3.DCompound in Library Factor = 170
20 30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
2931
39
41
43
5153
5567
6980
83
93
107
121
127136 154
Hit 1 : 1,6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoateC17H23NO2; MF: 962; RMF: 966; Prob 76.1%; CAS: 7149-26-0; Lib: mainlib; ID: 51289.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
2731
39
41
43
5153
5567
69
71
77
80
83
91
93
105113
121
136 154
NH2
O
O
Hit 2 : 1,6-Octadien-3-ol, 3,7-dimethyl-, acetateC12H20O2; MF: 912; RMF: 912; Prob 15.5%; CAS: 115-95-7; Lib: mainlib; ID: 51290.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
27
31
39
43
4555
60 65
69
71
80
83 89
93
107113
121
127136
154
O
O
Page 24 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 794 (9.105 min): Designer3.DCompound in Library Factor = 112
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
29
41
53
69
8494 109
123 137 152 207 253 331
Hit 1 : 2,6-Octadienal, 3,7-dimethyl-, (E)-C10H16O; MF: 885; RMF: 889; Prob 39.1%; CAS: 141-27-5; Lib: mainlib; ID: 2980.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
27
41
53
69
8494
109 123 137 152
O
Hit 2 : 2,6-Octadienal, 3,7-dimethyl-, (Z)-C10H16O; MF: 873; RMF: 878; Prob 26.0%; CAS: 106-26-3; Lib: mainlib; ID: 2942.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
27
41
53
69
8494 109
123 137 152
O
Page 25 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 858 (9.836 min): Designer3.DCompound in Library Factor = -388
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
29
43
55
6981
95
109
119
138 151
161 178 191 204 253 331
Hit 1 : 2,6-Octadiene, 2,6-dimethyl-C10H18; MF: 801; RMF: 822; Prob 14.3%; CAS: 2792-39-4; Lib: replib; ID: 2290.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
10043
55
61
69 8195
109
123
138
Hit 2 : 6-Octen-1-ol, 3,7-dimethyl-, acetateC12H22O2; MF: 799; RMF: 882; Prob 13.2%; CAS: 150-84-5; Lib: replib; ID: 7605.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
27
43
55
61
69
8195
109
123
138
155 199
OO
Page 26 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 868 (9.950 min): Designer3.DCompound in Library Factor = 103
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
29
41
53
69
80
93
107121
136154 175 189 204 253 331
Hit 1 : 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (Z)-C12H20O2; MF: 916; RMF: 944; Prob 44.9%; CAS: 141-12-8; Lib: replib; ID: 7487.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
27
41
53
69
80
93
107121 136
154
OO
Hit 2 : 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (Z)-C12H20O2; MF: 898; RMF: 906; Prob 44.9%; CAS: 141-12-8; Lib: mainlib; ID: 28008.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
27
41
53
69
80
93
107121 136
154 196
OO
Page 27 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 886 (10.155 min): Designer3.DCompound in Library Factor = 168
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
50
100
29
43
53
69
8085
93
107121
127136
147154161 189 204
Hit 1 : 2,6-Octadien-1-ol, 3,7-dimethyl-, acetateC12H20O2; MF: 957; RMF: 966; Prob 47.4%; CAS: 16409-44-2; Lib: replib; ID: 7488.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
50
100 41
53
69
8085
93
107121
127
136
154
O
O
Hit 2 : 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (E)-C12H20O2; MF: 947; RMF: 950; Prob 33.5%; CAS: 105-87-3; Lib: replib; ID: 7492.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
50
100
27
41
53
69
8085
93
107
121
127
136
154 196
OO
Page 28 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 899 (10.304 min): Designer3.DCompound in Library Factor = -185
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
29
41
5567
8191
105
119 133147 161
175
189
204
253 331
Hit 1 : 2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthaleneC15H24; MF: 881; RMF: 888; Prob 16.0%; Lib: mainlib; ID: 118910.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
29
41
5567
8191 105
123
133
147 161
175
189
204
Hit 2 : 1H-Cycloprop[e]azulene, 1a,2,3,4,4a,5,6,7b-octahydro-1,1,4,7-tetramethyl-, [1aR-(1a.alpha.,4.alpha.,4a.beta.,7b.alpha.)]-C15H24; MF: 862; RMF: 865; Prob 7.74%; CAS: 489-40-7; Lib: mainlib; ID: 125451.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
29
41
55
67
81
91
105
119
133
147
161
175
189
204
Page 29 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 915 (10.486 min): Designer3.DCompound in Library Factor = -733
20 50 80 110 140 170 200 230 260 290 320 350 380 4100
50
100
2941 53
65
81
91
105
133
151
161
189
204
253 327 405
Hit 1 : 1H-Benzocyclohepten-7-ol, 2,3,4,4a,5,6,7,8-octahydro-1,1,4a,7-tetramethyl-, cis-C15H26O; MF: 742; RMF: 745; Prob 20.8%; CAS: 6892-80-4; Lib: replib; ID: 19977.
20 50 80 110 140 170 200 230 260 290 320 350 380 4100
50
100
29
41
5569
81
95
107119
133
151
161
175
189204
222
OH
Hit 2 : 2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthaleneC15H24; MF: 728; RMF: 853; Prob 13.0%; Lib: mainlib; ID: 118910.
20 50 80 110 140 170 200 230 260 290 320 350 380 4100
50
100
29
41
5567
8191 105
123
133
147
175
189
204
Page 30 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 928 (10.635 min): Designer3.DCompound in Library Factor = -804
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
29
32
4153
6977
8193
105
119
136
151
161
175 189204
253
Hit 1 : 1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-, [3R-(3.alpha.,3a.beta.,7.beta.,8a.alpha.)]-C15H24; MF: 743; RMF: 887; Prob 13.3%; CAS: 469-61-4; Lib: replib; ID: 15877.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
29
41
5569
77
93
105
119
136 147
161
175 189
204
Hit 2 : Di-epi-.alpha.-cedreneC15H24; MF: 740; RMF: 859; Prob 11.8%; Lib: mainlib; ID: 72092.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
29
41
55 6977
93
105
119
133 147161
175189
204H
Page 31 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 944 (10.818 min): Designer3.DCompound in Library Factor = -181
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
50
100
29 4353
65 77
81
91
109
115
123
133
151
161 176 189 204
Hit 1 : VanillinC8H8O3; MF: 855; RMF: 905; Prob 37.2%; CAS: 121-33-5; Lib: mainlib; ID: 98716.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
50
100
27 3951
65
81
95
109123
137
152
OO
HO
Hit 2 : Benzaldehyde, 3-hydroxy-4-methoxy-C8H8O3; MF: 854; RMF: 912; Prob 35.8%; CAS: 621-59-0; Lib: replib; ID: 20012.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
50
100
2939
53
65
81
93
109123
137
151
O
HO
O
Page 32 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 967 (11.080 min): Designer3.DCompound in Library Factor = 143
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
29
3945
51
63
75 86
90
103
118
135
146
151 161 175 185 204
Hit 1 : 2H-1-Benzopyran-2-oneC9H6O2; MF: 868; RMF: 908; Prob 77.2%; CAS: 91-64-5; Lib: replib; ID: 15749.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
2639 45
51
63
74 86
90
98
118
146
O O
Hit 2 : 2H-1-Benzopyran-2-oneC9H6O2; MF: 862; RMF: 913; Prob 77.2%; CAS: 91-64-5; Lib: replib; ID: 15748.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
2631
3945
51
63
74 86
90
98
118
146
O O
Page 33 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1000 (11.457 min): Designer3.DCompound in Library Factor = -328
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
29
4155
67
79
91
107
121
135
147
163
173
191
206
220 253 281 327
Hit 1 : 2-Butenal, 2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-C14H22O; MF: 834; RMF: 838; Prob 22.1%; CAS: 3155-71-3; Lib: mainlib; ID: 64185.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
29
4155
69
8195
107 123
135
149
163
173
191206
O
H
Hit 2 : 4-(2,2-Dimethyl-6-methylenecyclohexylidene)-3-methylbutan-2-oneC14H22O; MF: 829; RMF: 834; Prob 17.8%; CAS: 93175-74-7; Lib: mainlib; ID: 104424.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
29
43
55
69
79
93
107
121
133149
163
173
191
206
O
Page 34 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1077 (12.336 min): Designer3.DCompound in Library Factor = 513
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 2300
50
100
2939
5065 76 93 105 121
132
149
164
177
194 222
Hit 1 : Diethyl PhthalateC12H14O4; MF: 961; RMF: 974; Prob 90.7%; CAS: 84-66-2; Lib: replib; ID: 19810.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 2300
50
100
29 3950
65 76 93 105 121132
149
177
222
O
O
O
O
Hit 2 : Diethyl PhthalateC12H14O4; MF: 947; RMF: 948; Prob 90.7%; CAS: 84-66-2; Lib: replib; ID: 19812.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 2300
50
100
2939 50
5765 76 93 105 121
132
149
163
177
194 222
O
O
O
O
Page 35 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1123 (12.861 min): Designer3.DCompound in Library Factor = -137
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100
29
41 55
59 67 74
83
91109 123 137
153
165 177 195 204 226
Hit 1 : Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl esterC13H22O3; MF: 797; RMF: 825; Prob 70.7%; CAS: 24851-98-7; Lib: mainlib; ID: 41498.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100
2741 55
5967 74
83
96109 123 135
153
169 180 195 207 226O
O
O
Hit 2 : IsocitronellolC10H20O; MF: 687; RMF: 799; Prob 4.52%; CAS: 18479-52-2; Lib: mainlib; ID: 41109.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100
27
41
55
67
83
95109 123 138
156
OH
Page 36 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1138 (13.033 min): Designer3.DCompound in Library Factor = 123
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100
29
41 55
59 6774
83
96 109119 135 149
153
169 195 204 226
Hit 1 : Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl esterC13H22O3; MF: 811; RMF: 849; Prob 66.3%; CAS: 24851-98-7; Lib: mainlib; ID: 41498.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100
2741 55
5967 74
83
96109 123 135
153
169 180 195 207 226O
O
O
Hit 2 : IsocitronellolC10H20O; MF: 676; RMF: 806; Prob 2.51%; CAS: 18479-52-2; Lib: mainlib; ID: 41109.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100
27
41
55
67
83
95109 123 138
156
OH
Page 37 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1158 (13.261 min): Designer3.DCompound in Library Factor = -1120
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
29
41
55
69
81
93 107121
136
149
164
173
196
204 222 243 264
Hit 1 : 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, (E,E)-C15H26O; MF: 740; RMF: 846; Prob 7.52%; CAS: 106-28-5; Lib: mainlib; ID: 3080.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
10041
53
69
81
93107 121 136
148 161 179 191 204 222
OH
Hit 2 : 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-C15H26O; MF: 736; RMF: 763; Prob 6.35%; CAS: 7212-44-4; Lib: replib; ID: 7568.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
27
41
55
69
81
93
107
123136
148161
177 189 204 222
HO
Page 38 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1167 (13.364 min): Designer3.DCompound in Library Factor = -117
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
43
5565
79
83
94
105
119
132
145157 177 189 200 218 231 281
Hit 1 : 6-(p-Tolyl)-2-methyl-2-heptenolC15H22O; MF: 867; RMF: 892; Prob 60.9%; CAS: 39599-18-3; Lib: mainlib; ID: 72280.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
43
55 6577
91 105
119
132
145157
171 185200 218
OH
Hit 2 : Cedren-13-ol, 8-C15H24O; MF: 802; RMF: 822; Prob 9.80%; CAS: 18319-35-2; Lib: mainlib; ID: 71326.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
41
55
67
77
91105
119
132
145161
173
189
202220 OH
Page 39 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1186 (13.581 min): Designer3.DCompound in Library Factor = -278
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
43
55
67
77
93
105
119
132
149
161 177187 204 220 238 281
Hit 1 : Bergamotol, Z-.alpha.-trans-C15H24O; MF: 839; RMF: 873; Prob 34.9%; CAS: 88034-74-6; Lib: mainlib; ID: 51309.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
43
55
68
79
93
107
119
132
145159 173 187 202 220
OH
Hit 2 : Cedren-13-ol, 8-C15H24O; MF: 830; RMF: 845; Prob 25.4%; CAS: 18319-35-2; Lib: mainlib; ID: 71326.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
41
55
67
77
91105
119
132
145161
173
189
202220 OH
Page 40 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1201 (13.752 min): Designer3.DCompound in Library Factor = 120
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
29
43
55 69 7993 105
119
133 147
161
175
189
204
222 246 264
Hit 1 : 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate, [3R-(3.alpha.,3a.beta.,6.alpha.,7.beta.,8a.alpha.)]-C17H28O2; MF: 892; RMF: 897; Prob 20.7%; CAS: 77-54-3; Lib: mainlib; ID: 125471.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
29
43
55 69 8195 105
119
133 147
161
175
189
204
222 249 264
O
O
Hit 2 : 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate, [3R-(3.alpha.,3a.beta.,6.alpha.,7.beta.,8a.alpha.)]-C17H28O2; MF: 870; RMF: 904; Prob 20.7%; CAS: 77-54-3; Lib: replib; ID: 24049.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
43
55
69
8193 105
119
133 147
161
175
189
204
222
O
O
Page 41 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1216 (13.923 min): Designer3.DCompound in Library Factor = -1149
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29 43
47
5165
75
91
103
119
135
149161
175 191 205
220
228 246 266 281
Hit 1 : 2-Heptanone, 6-methyl-6-[3-methyl-3-(1-methylethenyl)-1-cyclopropen-1-yl]-C15H24O; MF: 672; RMF: 719; Prob 17.4%; CAS: 69296-87-3; Lib: mainlib; ID: 84618.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
27
43
5569 77
85
91 105
119
135
147
162 177187 205220
O
Hit 2 : 1,4-Benzenediamine, N-(1-methylheptyl)-C14H24N2; MF: 670; RMF: 682; Prob 16.1%; CAS: 39563-50-3; Lib: mainlib; ID: 84554.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29 41
53 65 80 93107
119
135
148 161 177 191205
220
HN
NH2
Page 42 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1222 (13.992 min): Designer3.DCompound in Library Factor = -513
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
2943
55 69 77 91105115 128 141 157 171
184
199
213
229
243 258281
Hit 1 : Naphthalene, 6,7-diethyl-1,2,3,4-tetrahydro-1,1,4,4-tetramethyl-C18H28; MF: 746; RMF: 780; Prob 56.5%; CAS: 55741-10-1; Lib: mainlib; ID: 134407.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
2941 57 65 77 91 105115 128 141 155 171 187 200 213
229
244
Hit 2 : Benzo[e](1H)indene, 1,2,3a,4,5,9b-hexahydro-7-methoxy-3-oxo-3a,9b-dimethyl-C16H20O2; MF: 698; RMF: 712; Prob 11.7%; Lib: mainlib; ID: 134337.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
2941
5565
77 91103
115 128141
159 172
187
201211
229
244
O
O
Page 43 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1254 (14.357 min): Designer3.DCompound in Library Factor = 316
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
29 4157 65 77 91 105
115 128 143 155 171 185 198
213
228
243
258
Hit 1 : 7-Acetyl-6-ethyl-1,1,4,4-tetramethyltetralinC18H26O; MF: 925; RMF: 928; Prob 81.8%; CAS: 88-29-9; Lib: replib; ID: 25619.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
4157 65 77 91 105
115 128 141 155 171 185 198
213
228
243
258
O
Hit 2 : Cyclopenta[g]-2-benzopyran, 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethyl-C18H26O; MF: 872; RMF: 886; Prob 16.2%; CAS: 1222-05-5; Lib: mainlib; ID: 138703.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
28 41 57 69 77 84 91 105 115 128 141 155 171 185 198
213
228
243
258
O
Page 44 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1259 (14.414 min): Designer3.DCompound in Library Factor = -109
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
43
5771 91 105115 128 141
159
171
187 201213 227
243
258
282
Hit 1 : 7-Acetyl-6-ethyl-1,1,4,4-tetramethyltetralinC18H26O; MF: 841; RMF: 873; Prob 75.2%; CAS: 88-29-9; Lib: replib; ID: 25601.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
43
57 65 77 91 105115 128 141 159 171 185 201213 227
243
258
O
Hit 2 : 7-Acetyl-6-ethyl-1,1,4,4-tetramethyltetralinC18H26O; MF: 827; RMF: 850; Prob 75.2%; CAS: 88-29-9; Lib: mainlib; ID: 138812.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
28
43
57 77 91 105115 128 141159
171187 201
214 227
243
258
O
Page 45 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1292 (14.791 min): Designer3.DCompound in Library Factor = 298
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
29
43
55
71
82 95 109 123 137 149 165 177 193 213 229 243 258
Hit 1 : IsophytolC20H40O; MF: 914; RMF: 933; Prob 54.4%; CAS: 505-32-8; Lib: replib; ID: 8047.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
29
43
55
71
82 95 109 123 137 152 165 179 193 222 236 269OH
Hit 2 : 1-Hexadecen-3-ol, 3,5,11,15-tetramethyl-C20H40O; MF: 902; RMF: 920; Prob 36.3%; Lib: mainlib; ID: 30894.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
43
57
71
8295 109 123 137 151 165 179 193 222 236
OH
Page 46 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1338 (15.316 min): Designer3.DCompound in Library Factor = 993
20 40 60 80 100 120 140 160 180 200 220 240 260 280 3000
50
100
29
43
5765
77 91 103 115 128146 160 174 188 202 215 232 247 262
279
294
Hit 1 : Ethanone, 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]-C14H18N2O5; MF: 958; RMF: 958; Prob 93.1%; CAS: 81-14-1; Lib: replib; ID: 3079.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 3000
50
100
29
43
5765
77 91 103115 128
146 160 174 191202 215 232 247 262
279
294
N N
O
O
O
O
O
Hit 2 : Ethanone, 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]-C14H18N2O5; MF: 943; RMF: 953; Prob 93.1%; CAS: 81-14-1; Lib: replib; ID: 3078.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 3000
50
100
29
43
5765 77 91 103 115 128
146 160 174 191202 215 232 247 262
279
294
N N
O
O
O
O
O
Page 47 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1358 (15.545 min): Designer3.DCompound in Library Factor = 885
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
41
55
69
86
98
112125
155173
187
197
211
227
241 252 270
Hit 1 : Ethylene brassylateC15H26O4; MF: 960; RMF: 967; Prob 92.0%; CAS: 105-95-3; Lib: mainlib; ID: 16894.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
41
55
69
86
98
112125
141155
173187
197
211
227
241 252 270
O
O
O
O
Hit 2 : Z-11-PentadecenolC15H30O; MF: 684; RMF: 709; Prob 0.91%; Lib: mainlib; ID: 17391.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
41
55
69
8397
111124
137 151166
179 192
208226
OH
Page 48 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1436 (16.435 min): Designer3.DCompound in Library Factor = -520
20 40 60 80 100 120 140 160 180 200 220 240 260 280 3000
50
100
29
43
5567
71
81
95107 121
127
153
163 177 189 207 229 247 281
Hit 1 : 9-(3,3-Dimethyloxiran-2-yl)-2,7-dimethylnona-2,6-dien-1-olC15H26O2; MF: 783; RMF: 832; Prob 12.5%; Lib: mainlib; ID: 39428.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 3000
50
100
29
43
55
59
71
81
8593
107121
135153
165 177 189 205 220
OH
O
Hit 2 : Oxirane, 2,2-dimethyl-3-(3,7,12,16,20-pentamethyl-3,7,11,15,19-heneicosapentaenyl)-, (all-E)-C30H50O; MF: 781; RMF: 798; Prob 11.5%; CAS: 7200-26-2; Lib: mainlib; ID: 28997.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 3000
50
100
29
43
55
69
81
85
95107 121
135149
161 175 189 203 217 231 257 271 289
O
Page 49 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1512 (17.303 min): Designer3.DCompound in Library Factor = 256
20 40 60 80 100 120 140 160 180 200 220 240 260 280 3000
50
100
2941
55 7077 90 103118
133
147
161
169
178
191 207 219 231 243 273290
Hit 1 : 2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl esterC18H26O3; MF: 929; RMF: 935; Prob 82.4%; CAS: 5466-77-3; Lib: mainlib; ID: 113107.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 3000
50
100
2941
55 7077 90 103 118133
147
161
178
191 290
O
O
O
Hit 2 : 2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl esterC18H26O3; MF: 928; RMF: 931; Prob 82.4%; CAS: 5466-77-3; Lib: replib; ID: 22337.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 3000
50
100
2941 55 7077 90 103 118
133
147
161
178
191 262290
O
O
O
Page 50 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1563 (17.885 min): Designer3.DCompound in Library Factor = -207
20 50 80 110 140 170 200 230 260 290 320 350 380 410 4400
50
100
3951
65
77
85
91
115
131
149 173219
235 264 281 315331 355 381 429
Hit 1 : Cinnamyl cinnamateC18H16O2; MF: 761; RMF: 874; Prob 45.6%; CAS: 122-69-0; Lib: mainlib; ID: 82160.
20 50 80 110 140 170 200 230 260 290 320 350 380 410 4400
50
100
3951
65
77 91
117
131
147 173 192
219
236264
O
O
Hit 2 : 1,3-Bis(cinnamoyloxymethyl)adamantaneC30H32O4; MF: 667; RMF: 715; Prob 3.73%; CAS: 303797-58-2; Lib: mainlib; ID: 82083.
20 50 80 110 140 170 200 230 260 290 320 350 380 410 4400
50
100
4167
77
91
103
131
147
160 177193 217 262 280 308 326
O
O
O
O
Page 51 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1908 (21.825 min): Designer3.DCompound in Library Factor = -1210
20 60 100 140 180 220 260 300 340 380 420 460 5000
50
100
29
41 55
73
91133
147
207
218
253267
281
341394 429 479 503
Hit 1 : 1-Monolinoleoylglycerol trimethylsilyl etherC27H54O4Si2; MF: 653; RMF: 693; Prob 11.3%; CAS: 54284-45-6; Lib: mainlib; ID: 34242.
20 60 100 140 180 220 260 300 340 380 420 460 5000
50
100
34
73
81 103
129
147207
221
262281
341 369395
482
O
O
O
O
Si
Si
Hit 2 : 2-[4-methyl-6-(2,6,6-trimethylcyclohex-1-enyl)hexa-1,3,5-trienyl]cyclohex-1-en-1-carboxaldehydeC23H32O; MF: 652; RMF: 689; Prob 10.9%; Lib: mainlib; ID: 5319.
20 60 100 140 180 220 260 300 340 380 420 460 5000
50
10043
5569 91
105123
135
149 173
239 269
324HO
Page 52 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 2105 (24.074 min): Designer3.DCompound in Library Factor = -1169
20 60 100 140 180 220 260 300 340 380 420 460 5000
50
100
29
4155
73
81 96 133
207
218
253281
341377 405 429 455 479 503
Hit 1 : 1-Monolinoleoylglycerol trimethylsilyl etherC27H54O4Si2; MF: 665; RMF: 718; Prob 16.3%; CAS: 54284-45-6; Lib: mainlib; ID: 34242.
20 60 100 140 180 220 260 300 340 380 420 460 5000
50
100
34
73
81 103
129
147207
221
262281
341 369395
482
O
O
O
O
Si
Si
Hit 2 : BetulinC30H50O2; MF: 648; RMF: 660; Prob 8.87%; CAS: 473-98-3; Lib: replib; ID: 23168.
20 60 100 140 180 220 260 300 340 380 420 460 5000
50
100
29
41 5569
81
95
121
135
147
175
189
203
234
245 288 313 337363 411
442
OH
HO
Page 53 of 103
DMS RESULTS Imitation
Page 54 of 103
File : C:\HPCHEM\1\DATA\2010\JOB2010\EXPDEF\Imitation2.DOperator : KRAcquired : 5 Jun 2010 20:55 using AcqMethod DESORP2 Instrument : DMS InstrSample Name: Imitation .1ul Misc Info : desorp2 inj 310 ramp 50-320 15C/min Vial Number: 100
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
200000
400000
600000
800000
1000000
1200000
1400000
1600000
1800000
2000000
2200000
2400000
2600000
2800000
3000000
3200000
3400000
3600000
3800000
4000000
4200000
4400000
4600000
Time-->
Abundance TIC: Imitation2.D
2.32
2.48
3.05
3.24
3.56
4.29
5.52
5.96
6.49
6.78 7.05
7.23
7.89
8.21
8.58
8.66
8.84
9.74
9.85
10.03
10.45
10.50 10.56
10.69
10.82
11.30
12.02 12.25
12.57
12.64
12.75
13.11
13.47
13.55
13.78
14.19
14.26
15.12 15.36
17.32
Page 55 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 200 (2.316 min): Imitation2.DCompound in Library Factor = 614
20 23 26 29 32 35 38 41 44 47 50 53 56 590
50
100
29
30
31
3233 40414243
45
46
47
Hit 1 : Ethyl alcoholC2H6O; MF: 973; RMF: 978; Prob 98.1%; CAS: 64-17-5; Lib: mainlib; ID: 1334.
20 23 26 29 32 35 38 41 44 47 50 53 56 590
50
100
242526
27
28
29
30
31
33 414243
44
45
46
47
OH
Hit 2 : Ethyl alcoholC2H6O; MF: 945; RMF: 945; Prob 98.1%; CAS: 64-17-5; Lib: replib; ID: 552.
20 23 26 29 32 35 38 41 44 47 50 53 56 590
50
100
242526
27
2829
30
31
3233 40414243
44
45
46
47
OH
Page 56 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 214 (2.475 min): Imitation2.DCompound in Library Factor = 614
20 24 28 32 36 40 44 48 52 56 60 64 680
50
100
29
30
31
3243
45
46
47 59
Hit 1 : Ethyl alcoholC2H6O; MF: 971; RMF: 978; Prob 97.7%; CAS: 64-17-5; Lib: mainlib; ID: 1334.
20 24 28 32 36 40 44 48 52 56 60 64 680
50
100
26
27
28
29
30
31
33
43
44
45
46
47
OH
Hit 2 : Ethyl alcoholC2H6O; MF: 934; RMF: 934; Prob 97.7%; CAS: 64-17-5; Lib: replib; ID: 552.
20 24 28 32 36 40 44 48 52 56 60 64 680
50
100
26
2729
31
3243
45
46
47
OH
Page 57 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 264 (3.046 min): Imitation2.DCompound in Library Factor = 199
20 24 28 32 36 40 44 48 52 56 60 64 680
50
100
2931
32 38
39
40
41
42
43
4547 50 53 55 57 59
Hit 1 : IsobutaneC4H10; MF: 898; RMF: 962; Prob 83.5%; CAS: 75-28-5; Lib: replib; ID: 1629.
20 24 28 32 36 40 44 48 52 56 60 64 680
50
100
26
27
29
39
40
41
42
43
44 50 53 55 57
Hit 2 : IsobutaneC4H10; MF: 889; RMF: 923; Prob 83.5%; CAS: 75-28-5; Lib: mainlib; ID: 5254.
20 24 28 32 36 40 44 48 52 56 60 64 680
50
100
20 26
27
29 38
39
40
41
43
44 50 53 55 57 59
Page 58 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 281 (3.240 min): Imitation.DCompound in Library Factor = 449
20 23 26 29 32 35 38 41 44 47 50 53 56 590
50
100
29
31
33 40414243
45
46
47
Hit 1 : Ethyl alcoholC2H6O; MF: 918; RMF: 918; Prob 93.9%; CAS: 64-17-5; Lib: replib; ID: 551.
20 23 26 29 32 35 38 41 44 47 50 53 56 590
50
100
22 242526
27
28
2930
31
3233 3940414243
44
45
46
47
OH
Hit 2 : Ethyl alcoholC2H6O; MF: 911; RMF: 912; Prob 93.9%; CAS: 64-17-5; Lib: mainlib; ID: 1334.
20 23 26 29 32 35 38 41 44 47 50 53 56 590
50
100
242526
27
28
29
30
31
33 414243
44
45
46
47
OH
Page 59 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 309 (3.560 min): Imitation.DCompound in Library Factor = 178
20 24 28 32 36 40 44 48 52 56 60 64 680
50
100
29
31
3239
41
42
43
4445
47 50 53 5557
59
60
Hit 1 : 2-Propanol, 2-methyl-C4H10O; MF: 913; RMF: 916; Prob 61.7%; CAS: 75-65-0; Lib: replib; ID: 6416.
20 24 28 32 36 40 44 48 52 56 60 64 680
50
100
27 29
31
32 3839
40
41
42
43
44 50 53 55
57
58
59
60
OH
Hit 2 : 2-Propanol, 2-methyl-C4H10O; MF: 909; RMF: 914; Prob 61.7%; CAS: 75-65-0; Lib: replib; ID: 6395.
20 24 28 32 36 40 44 48 52 56 60 64 680
50
100
27 29
31
32 39
4143
45 50 53 5557
58
59
60
OH
Page 60 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 373 (4.291 min): Imitation2.DCompound in Library Factor = 242
20 30 40 50 60 70 80 90 100 110 120 130 1400
50
100
29
33
43
45
57 617376 87 101 117 131
Hit 1 : Propylene GlycolC3H8O2; MF: 913; RMF: 929; Prob 39.3%; CAS: 57-55-6; Lib: replib; ID: 3553.
20 30 40 50 60 70 80 90 100 110 120 130 1400
50
100
2933
43
45
57 6176
OH
HO
Hit 2 : (S)-(+)-1,2-PropanediolC3H8O2; MF: 912; RMF: 933; Prob 37.8%; CAS: 4254-15-3; Lib: replib; ID: 3557.
20 30 40 50 60 70 80 90 100 110 120 130 1400
50
100
3143
45
57 61 75
OH
OH
Page 61 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 481 (5.524 min): Imitation.DCompound in Library Factor = -217
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
29
45
53 67
77
87
93
105 121136
207
Hit 1 : 1R-.alpha.-PineneC10H16; MF: 880; RMF: 937; Prob 17.6%; CAS: 7785-70-8; Lib: replib; ID: 12053.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
41
53 67
77
93
105 121 136
Hit 2 : .alpha.-PineneC10H16; MF: 876; RMF: 941; Prob 14.9%; CAS: 80-56-8; Lib: mainlib; ID: 51652.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
2741
5358
67
77
93
105 121136
Page 62 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 519 (5.958 min): Imitation2.DCompound in Library Factor = -107
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
29
41
45 53
69
79
93
107121 136
207
Hit 1 : Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S)-C10H16; MF: 929; RMF: 942; Prob 28.4%; CAS: 18172-67-3; Lib: replib; ID: 11958.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
27
41
53
69 79
93
107121
136
Hit 2 : .beta.-PineneC10H16; MF: 927; RMF: 929; Prob 26.2%; CAS: 127-91-3; Lib: replib; ID: 11947.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
27
41
53
69
79
93
107121 136
Page 63 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 566 (6.495 min): Imitation2.DCompound in Library Factor = -113
20 30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
2937
39
4551
53
55 59 65
68
71
77
79
89
93
107 121136
Hit 1 : LimoneneC10H16; MF: 912; RMF: 919; Prob 25.0%; CAS: 138-86-3; Lib: replib; ID: 7399.
20 30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
27
29
32
39
41
51
53
55
58
65
68
77
79
89
93
107 121 136
Hit 2 : LimoneneC10H16; MF: 897; RMF: 932; Prob 25.0%; CAS: 138-86-3; Lib: replib; ID: 7398.
20 30 40 50 60 70 80 90 100 110 120 130 140 1500
50
100
27 41
43 51
53
55
68
71
7779
93
107 121 136
Page 64 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 591 (6.780 min): Imitation2.DCompound in Library Factor = -394
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
31
45
51
59
6571
77
93
103
121
128
136
207
Hit 1 : 1,4-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-C10H16; MF: 793; RMF: 903; Prob 22.6%; CAS: 99-85-4; Lib: replib; ID: 12040.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
27 39
51 65
77
93
105
121 136
Hit 2 : 1,4-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-C10H16; MF: 785; RMF: 829; Prob 22.6%; CAS: 99-85-4; Lib: replib; ID: 12042.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
2739
5158
65
77
93
105
121 136
Page 65 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 615 (7.054 min): Imitation2.DCompound in Library Factor = 125
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
31
41
45
59
75 89
103
207
Hit 1 : 1-Propanol, 2-(2-hydroxypropoxy)-C6H14O3; MF: 918; RMF: 918; Prob 38.3%; CAS: 106-62-7; Lib: mainlib; ID: 24523.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
31
41
45
59
75 8994
103
115 134
OHO OH
Hit 2 : 1-Propanol, 2-(2-hydroxypropoxy)-C6H14O3; MF: 916; RMF: 919; Prob 38.3%; CAS: 106-62-7; Lib: replib; ID: 6407.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
3145
59
75 89
103
OHO OH
Page 66 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 630 (7.225 min): Imitation2.DCompound in Library Factor = 102
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
31
43
55
71
80
83
93
103121
127136
154 207
Hit 1 : 1,6-Octadien-3-ol, 3,7-dimethyl-C10H18O; MF: 875; RMF: 876; Prob 64.7%; CAS: 78-70-6; Lib: mainlib; ID: 30690.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
27
41
55
59
71
8083
93
107
121
127136
154
OH
Hit 2 : 1,6-Octadien-3-ol, 3,7-dimethyl-C10H18O; MF: 868; RMF: 874; Prob 64.7%; CAS: 78-70-6; Lib: replib; ID: 8161.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
27
41
55
59
71
8083
93
107
121
127136
OH
Page 67 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 688 (7.888 min): Imitation2.DCompound in Library Factor = 265
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
3139
43
51 65
79
86
91
108
134
150
207 253
Hit 1 : Acetic acid, phenylmethyl esterC9H10O2; MF: 935; RMF: 943; Prob 85.6%; CAS: 140-11-4; Lib: replib; ID: 14560.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
2739
43
51 65
79
86
91
108
150
O
O
Hit 2 : Acetic acid, phenylmethyl esterC9H10O2; MF: 928; RMF: 936; Prob 85.6%; CAS: 140-11-4; Lib: mainlib; ID: 64787.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
2739
43
51 65
79
86
91
108
150
O
O
Page 68 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 716 (8.207 min): Imitation2.DCompound in Library Factor = 242
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
31
43
55
59
67
81
93
107
121136
207 253 281
Hit 1 : p-menth-1-en-8-olC10H18O; MF: 918; RMF: 925; Prob 44.4%; Lib: mainlib; ID: 25072.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
31
43
55
59
67
81
93
107
121136
154OH
Hit 2 : 3-Cyclohexene-1-methanol, .alpha.,.alpha.4-trimethyl-C10H18O; MF: 906; RMF: 912; Prob 29.6%; CAS: 98-55-5; Lib: replib; ID: 6602.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
31
43
55
59
67
81
93
107
121 136
154
OH
Page 69 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 749 (8.584 min): Imitation2.DCompound in Library Factor = -168
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
31
41
55
69
81
95
109 123138 156 207 253 281
Hit 1 : 6-Octen-1-ol, 3,7-dimethyl-, (R)-C10H20O; MF: 888; RMF: 898; Prob 24.4%; CAS: 1117-61-9; Lib: mainlib; ID: 28138.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
27
41
55
69
8195
109 123138 156
OH
Hit 2 : 2-Octen-1-ol, 3,7-dimethyl-C10H20O; MF: 888; RMF: 891; Prob 24.4%; CAS: 40607-48-5; Lib: mainlib; ID: 28107.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100 41
55
69
81
95
109123
138 156
OH
Page 70 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 756 (8.664 min): Imitation2.DCompound in Library Factor = -103
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
31 4151
5965
69
77
91
103
117
136
156 207 253 281
Hit 1 : BenzenepropanolC9H12O; MF: 873; RMF: 944; Prob 68.4%; CAS: 122-97-4; Lib: replib; ID: 11463.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
3139
5165 77
91
103
117
136
OH
Hit 2 : BenzenepropanolC9H12O; MF: 845; RMF: 909; Prob 68.4%; CAS: 122-97-4; Lib: mainlib; ID: 48216.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
2739 51 65 77
91
105
117
136
OH
Page 71 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 771 (8.835 min): Imitation2.DCompound in Library Factor = 146
20 30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
2939
41
43
5153
5567
69
80
83
93
107
121
136154
Hit 1 : 1,6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoateC17H23NO2; MF: 963; RMF: 967; Prob 72.7%; CAS: 7149-26-0; Lib: mainlib; ID: 51289.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
2731
39
41
43
5153
5567
69
71
77
80
83
91
93
105113
121
136 154
NH2
O
O
Hit 2 : 1,6-Octadien-3-ol, 3,7-dimethyl-, acetateC12H20O2; MF: 916; RMF: 917; Prob 15.2%; CAS: 115-95-7; Lib: mainlib; ID: 51290.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 1600
50
100
27
31
39
43
4555
60 65
69
71
80
83 89
93
107113
121
127136
154
O
O
Page 72 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 850 (9.737 min): Imitation2.DCompound in Library Factor = -151
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
43
55
61
6981
95
109123
138
151 169 207 253 281
Hit 1 : 2,6-Octadiene, 2,6-dimethyl-C10H18; MF: 896; RMF: 901; Prob 24.6%; CAS: 2792-39-4; Lib: replib; ID: 2290.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
10043
55
61
69 8195
109
123
138
Hit 2 : 6-Octen-1-ol, 3,7-dimethyl-, acetateC12H22O2; MF: 889; RMF: 905; Prob 18.8%; CAS: 150-84-5; Lib: replib; ID: 7605.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
27
43
55
61
69
8195
109
123
138
155 199
OO
Page 73 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 860 (9.852 min): Imitation2.DCompound in Library Factor = 103
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
41
53
69
80
93
107121
136154 207 253 281
Hit 1 : 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (Z)-C12H20O2; MF: 918; RMF: 947; Prob 51.8%; CAS: 141-12-8; Lib: replib; ID: 7487.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
27
41
53
69
80
93
107121 136
154
OO
Hit 2 : 2,6-Octadien-1-ol, 3,7-dimethyl-, acetateC12H20O2; MF: 897; RMF: 926; Prob 22.1%; CAS: 16409-44-2; Lib: replib; ID: 7488.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100 41
53
69
80
93
107121 136
154
O
O
Page 74 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 876 (10.034 min): Imitation2.DCompound in Library Factor = 141
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
29
43
53
69
8093
107121 136
154 207 253
Hit 1 : 2,6-Octadien-1-ol, 3,7-dimethyl-, acetateC12H20O2; MF: 944; RMF: 952; Prob 50.6%; CAS: 16409-44-2; Lib: replib; ID: 7488.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100 41
53
69
80
93
107121 136
154
O
O
Hit 2 : 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (Z)-C12H20O2; MF: 923; RMF: 930; Prob 21.5%; CAS: 141-12-8; Lib: replib; ID: 7487.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
27
41
53
69
80
84
93
107121 136
154
OO
Page 75 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 912 (10.445 min): Imitation2.DCompound in Library Factor = 144
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
50
100
29 3953
65 77
81
93
109 123
137
151
161 204
Hit 1 : VanillinC8H8O3; MF: 952; RMF: 952; Prob 59.4%; CAS: 121-33-5; Lib: replib; ID: 20015.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
50
100
29 3953
65
81
93
109123
137
151
OO
HO
Hit 2 : VanillinC8H8O3; MF: 944; RMF: 944; Prob 59.4%; CAS: 121-33-5; Lib: mainlib; ID: 98716.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 2100
50
100
27 3951
65
81
95
109123
137
152
OO
HO
Page 76 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 917 (10.502 min): Imitation2.DCompound in Library Factor = -509
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
29
41
55 6977
93
105
119
133
151
161
175189
204
253 281 331
Hit 1 : 1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-, [3R-(3.alpha.,3a.beta.,7.beta.,8a.alpha.)]-C15H24; MF: 796; RMF: 893; Prob 11.2%; CAS: 469-61-4; Lib: replib; ID: 15877.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
29
41
5569
77
93
105
119
147
161
175 189
204
Hit 2 : 1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-, [3R-(3.alpha.,3a.beta.,7.beta.,8a.alpha.)]-C15H24; MF: 788; RMF: 862; Prob 11.2%; CAS: 469-61-4; Lib: replib; ID: 15876.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
27
41
5569
77
93
105
119
147
161
175 189
204
Page 77 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 922 (10.559 min): Imitation2.DCompound in Library Factor = -168
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
29
41
55
69
79
93
105
120
133
151
161175 189
204 253 281 327
Hit 1 : CaryophylleneC15H24; MF: 883; RMF: 938; Prob 32.9%; CAS: 87-44-5; Lib: replib; ID: 1122.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
27
41
55
69
79
93
107120
133
147 161
175189 204
Hit 2 : Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-,[1R-(1R*,4Z,9S*)]-C15H24; MF: 860; RMF: 910; Prob 12.0%; CAS: 118-65-0; Lib: replib; ID: 1121.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 3400
50
100
27
41
55
69
79
93
107120
133
148 161
175 189 204
Page 78 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 933 (10.685 min): Imitation2.DCompound in Library Factor = -331
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
43
55
67
79
91
105
115133
147
161 176 189 204
253 281
Hit 1 : ThujopseneC15H24; MF: 847; RMF: 857; Prob 9.31%; CAS: 470-40-6; Lib: mainlib; ID: 72266.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
41
5569 81
93 105
119
133
147 161175
189
204
Hit 2 : Azulene, 1,2,3,3a,4,5,6,7-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, [1R-(1.alpha.,3a.beta.,4.alpha.,7.beta.)]-C15H24; MF: 830; RMF: 846; Prob 5.08%; CAS: 22567-17-5; Lib: replib; ID: 1192.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
10041
55
67
8191 105
119
133 147
161
175
189 204
Page 79 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 945 (10.822 min): Imitation.DCompound in Library Factor = -119
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
29
3945
51
63
7479 86
89
98 105
118
122
133
146
151 161 175 189 204
Hit 1 : 2H-1-Benzopyran-2-oneC9H6O2; MF: 840; RMF: 907; Prob 73.3%; CAS: 91-64-5; Lib: replib; ID: 15749.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
2639 45
51
63
74 86
90
98
118
146
O O
Hit 2 : 2H-1-Benzopyran-2-oneC9H6O2; MF: 839; RMF: 908; Prob 73.3%; CAS: 91-64-5; Lib: replib; ID: 15748.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
2631
3945
51
63
74 86
90
98
118
146
O O
Page 80 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 987 (11.302 min): Imitation2.DCompound in Library Factor = -328
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
41 55
65
7791 107
121
135
149
163
173
191
206
220 253 281
Hit 1 : 3-Ethyl-4,4-dimethyl-2-(2-methylpropenyl)cyclohex-2-enoneC14H22O; MF: 836; RMF: 840; Prob 17.0%; CAS: 97452-08-9; Lib: mainlib; ID: 120006.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
41
55
69
7791 107
121
135
145
159
177
191206
O
Hit 2 : 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-C14H22O; MF: 833; RMF: 836; Prob 15.0%; CAS: 13743-21-0; Lib: mainlib; ID: 86213.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
43
53 6579
91
95
107
123
135
150
163177
191
206 O
Page 81 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1050 (12.021 min): Imitation2.DCompound in Library Factor = 398
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 2300
50
100
2939 50
65 76
8593 105
121132
149
164
177
194 207 222
Hit 1 : Diethyl PhthalateC12H14O4; MF: 942; RMF: 962; Prob 85.9%; CAS: 84-66-2; Lib: replib; ID: 19810.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 2300
50
100
29 3950
65 76 93 105 121132
149
177
222
O
O
O
O
Hit 2 : Diethyl PhthalateC12H14O4; MF: 920; RMF: 923; Prob 85.9%; CAS: 84-66-2; Lib: replib; ID: 19812.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 2300
50
100
2939 50
5765 76 93 105 121
132
149
163
177
194 222
O
O
O
O
Page 82 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1070 (12.249 min): Imitation2.DCompound in Library Factor = -104
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
43
55 6981
95
107121 135
150
165 177 189207
222 281
Hit 1 : CedrolC15H26O; MF: 910; RMF: 913; Prob 39.8%; CAS: 77-53-2; Lib: mainlib; ID: 53559.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
43
55
59
6981
95
107121 135
150
165177 189
207222
HO
Hit 2 : EpicedrolC15H26O; MF: 906; RMF: 912; Prob 33.7%; Lib: mainlib; ID: 53558.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
43
55 69
81
95
109121
135
150
165 177 189 207222
H
OH
Page 83 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1098 (12.569 min): Imitation.DCompound in Library Factor = -113
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100
2941 55
59 67 74
83
96109 123 137
153
169 195 226
Hit 1 : Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl esterC13H22O3; MF: 806; RMF: 828; Prob 75.3%; CAS: 24851-98-7; Lib: mainlib; ID: 41498.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100
2741 55
5967 74
83
96109 123 135
153
169 180 195 207 226O
O
O
Hit 2 : IsocitronellolC10H20O; MF: 678; RMF: 790; Prob 3.23%; CAS: 18479-52-2; Lib: mainlib; ID: 41109.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100
27
41
55
67
83
95109 123 138
156
OH
Page 84 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1104 (12.638 min): Imitation2.DCompound in Library Factor = -688
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100
29
43
55
59
67
83
93107
119 135 149153
161
175189 204
226
Hit 1 : CubenolC15H26O; MF: 807; RMF: 862; Prob 15.2%; CAS: 21284-22-0; Lib: mainlib; ID: 71320.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100 41
59
6781
93105
119
135147
161
175
179 189
204
OH
Hit 2 : 2-Naphthalenemethanol, decahydro-.alpha.,.alpha.,4a-trimethyl-8-methylene-, [2R-(2.alpha.,4a.alpha.,8a.beta.)]-C15H26O; MF: 798; RMF: 854; Prob 11.0%; CAS: 473-15-4; Lib: mainlib; ID: 25231.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100
43
55
59
67 79 93 108122
135
149
164
175189 204
222
HO
Page 85 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1114 (12.752 min): Imitation2.DCompound in Library Factor = -143
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100
29
41 55
59 6774
83
95 109 123 135
153
161 179 189 207 226
Hit 1 : Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl esterC13H22O3; MF: 799; RMF: 843; Prob 46.2%; CAS: 24851-98-7; Lib: mainlib; ID: 41498.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100
2741 55
5967 74
83
96109 123 135
153
169 180 195 207 226O
O
O
Hit 2 : 9-Undecenoic acid, 2,6,10-trimethyl-C14H26O2; MF: 696; RMF: 700; Prob 3.26%; Lib: mainlib; ID: 28039.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 2400
50
100
41
55
69
74
83
87
97
109125 138 152
165 180 193 208
226O
HO
Page 86 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1145 (13.106 min): Imitation2.DCompound in Library Factor = -407
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
43
5569
8193 107
119
135 148 161173
191 204222 243 264 281
Hit 1 : EpiglobulolC15H26O; MF: 819; RMF: 841; Prob 10.8%; Lib: mainlib; ID: 5651.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
43
55
6982
93
109
121
133 147
161
175189 204
222
H
HHO
Hit 2 : 1H-Benzocyclohepten-7-ol, 2,3,4,4a,5,6,7,8-octahydro-1,1,4a,7-tetramethyl-, cis-C15H26O; MF: 815; RMF: 829; Prob 9.12%; CAS: 6892-80-4; Lib: replib; ID: 19977.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
41
5569
81
95
107119
133
151
161
175
189 204
222
OH
Page 87 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1177 (13.471 min): Imitation.DCompound in Library Factor = 278
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
29
32
39
51
55
65
69
77
91
105
119 135 152 167 175 185194
204212
Hit 1 : Benzyl BenzoateC14H12O2; MF: 888; RMF: 938; Prob 88.8%; CAS: 120-51-4; Lib: replib; ID: 13845.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
2739
44
5165
77
91
105
122 152167
194 212
O
O
Hit 2 : Benzyl BenzoateC14H12O2; MF: 881; RMF: 941; Prob 88.8%; CAS: 120-51-4; Lib: mainlib; ID: 61201.
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 2200
50
100
27 39
5165
77
91
105
152167 194
212
O
O
Page 88 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1184 (13.551 min): Imitation2.DCompound in Library Factor = -197
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
29
43
55 69 8195 105
119
133 147161
175
189
204
222 234 249
Hit 1 : 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate, [3R-(3.alpha.,3a.beta.,6.alpha.,7.beta.,8a.alpha.)]-C17H28O2; MF: 876; RMF: 878; Prob 17.8%; CAS: 77-54-3; Lib: mainlib; ID: 125471.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
29
43
55 69 8195 105
119
133 147
161
175
189
204
222 249
O
O
Hit 2 : 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate, [3R-(3.alpha.,3a.beta.,6.alpha.,7.beta.,8a.alpha.)]-C17H28O2; MF: 867; RMF: 897; Prob 17.8%; CAS: 77-54-3; Lib: replib; ID: 24049.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
43
55
60
69
8193 105
119
133 147
161
175
189
204
222
O
O
Page 89 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1204 (13.779 min): Imitation2.DCompound in Library Factor = 224
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
43
60
73
83 97
102
111
129
143 157 171185
199
211
218
228
270
Hit 1 : Isopropyl MyristateC17H34O2; MF: 909; RMF: 914; Prob 77.4%; CAS: 110-27-0; Lib: replib; ID: 2233.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
43
60
7385
97
102
111129
143 157 171 185199
211
228
270
O
O
Hit 2 : Isopropyl MyristateC17H34O2; MF: 908; RMF: 912; Prob 77.4%; CAS: 110-27-0; Lib: mainlib; ID: 9582.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
43
60
73
85 97
102
111
129
143 157 171185
199
211228
255 270
O
O
Page 90 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1240 (14.190 min): Imitation2.DCompound in Library Factor = 473
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
29 41 57 65 77 91 105115 128 143 155 171 185 198
213
228
243
258
Hit 1 : 7-Acetyl-6-ethyl-1,1,4,4-tetramethyltetralinC18H26O; MF: 926; RMF: 928; Prob 80.2%; CAS: 88-29-9; Lib: replib; ID: 25619.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
4157 65 77 91 105
115 128 141 155 171 185 198
213
228
243
258
O
Hit 2 : Cyclopenta[g]-2-benzopyran, 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethyl-C18H26O; MF: 884; RMF: 895; Prob 18.0%; CAS: 1222-05-5; Lib: mainlib; ID: 138703.
20 40 60 80 100 120 140 160 180 200 220 240 2600
50
100
28 41 57 69 77 84 91 105 115 128 141 155 171 185 198
213
228
243
258
O
Page 91 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1246 (14.259 min): Imitation2.DCompound in Library Factor = 204
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
43
5765 77 91 105
115 128 141
159
171187 201
213 227
243
258
282
Hit 1 : 7-Acetyl-6-ethyl-1,1,4,4-tetramethyltetralinC18H26O; MF: 867; RMF: 879; Prob 59.2%; CAS: 88-29-9; Lib: replib; ID: 25601.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
43
57 65 77 91 105115 128 141 159 171 185 201213 227
243
258
O
Hit 2 : Ethanone, 1-(5,6,7,8-tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl)-C18H26O; MF: 853; RMF: 914; Prob 37.1%; CAS: 1506-02-1; Lib: mainlib; ID: 138466.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
43
57 65 77 91 105115 128 141
159
171187 201
213 228
243
258
O
Page 92 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1321 (15.115 min): Imitation2.DCompound in Library Factor = 993
20 40 60 80 100 120 140 160 180 200 220 240 260 280 3000
50
100
29
43
5765 77 91 103 115 128
146 160 174 191202 215 232 247 262
279
294
Hit 1 : Ethanone, 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]-C14H18N2O5; MF: 954; RMF: 954; Prob 93.2%; CAS: 81-14-1; Lib: replib; ID: 3079.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 3000
50
100
29
43
5765
77 91 103115 128
146 160 174 191202 215 232 247 262
279
294
N N
O
O
O
O
O
Hit 2 : Ethanone, 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]-C14H18N2O5; MF: 952; RMF: 960; Prob 93.2%; CAS: 81-14-1; Lib: replib; ID: 3078.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 3000
50
100
29
43
5765 77 91 103 115 128
146 160 174 191202 215 232 247 262
279
294
N N
O
O
O
O
O
Page 93 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1342 (15.355 min): Imitation.DCompound in Library Factor = 797
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
41
55
69
8698
112125
155 173187
197211
227
241 252 270 281
Hit 1 : Ethylene brassylateC15H26O4; MF: 949; RMF: 956; Prob 90.4%; CAS: 105-95-3; Lib: mainlib; ID: 16894.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
29
41
55
69
86
98
112125
141155
173187
197
211
227
241 252 270
O
O
O
O
Hit 2 : Z-11-PentadecenolC15H30O; MF: 690; RMF: 710; Prob 0.90%; Lib: mainlib; ID: 17391.
20 40 60 80 100 120 140 160 180 200 220 240 260 2800
50
100
41
55
69
8397
111124
137 151166
179 192
208226
OH
Page 94 of 103
** Search Report Page 1 of 1 **
Unknown: Scan 1514 (17.319 min): Imitation.DCompound in Library Factor = -119
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
29
41
55
69 81
91
107
121
135
145 159
187
207
229
243
259
271
303
318
327 341355
Hit 1 : 1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a,7-trimethyl-, methyl ester, [1R-(1.alpha.,4a.beta.,4b.alpha.,7.alpha.,10a.alpha.)]-, dihydro deriv.C21H34O2; MF: 871; RMF: 890; Prob 71.9%; CAS: 72088-13-2; Lib: mainlib; ID: 138475.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
29
4155
6979
91 105 121
133 159 173187
201 215229
243
259
271 289
303
318
O
O
Hit 2 : 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, [1R-(1.alpha.,4a.beta.,7.beta.,10a.alpha.)]-C21H34O2; MF: 815; RMF: 879; Prob 13.7%; CAS: 33892-15-8; Lib: mainlib; ID: 138505.
20 40 60 80 100 120 140 160 180 200 220 240 260 280 300 320 340 3600
50
100
70
79
91105
121
131145
159177
187
201 215
243
259
271
303318
O
O
Page 95 of 103
TGA RESULTS
Page 96 of 103
84.97%(20.50mg)
10.40%(2.510mg)
4.123%(0.9949mg)
0.0
0.5
1.0
1.5
2.0
2.5
3.0
Deriv. W
eight (%/°C)
0
20
40
60
80
100
Weight (%)
0 50 100 150 200 250 300 350 400
Temperature (°C)
Sample: DesignerSize: 24.1320 mgMethod: Ramp
TGA File: I:...\dsc pan Designer.001
Run Date: 09Jun2010 15:52Instrument: TGA Q500 V20.8 Build 34
Universal V4.5A TA Instruments
Page 97 of 103
29.91%(3.437mg)
61.87%(7.109mg)
7.100%(0.8158mg)
0.0
0.5
1.0
1.5
2.0
2.5
Deriv. W
eight (%/°C)
0
20
40
60
80
100
Weight (%)
0 50 100 150 200 250 300 350 400
Temperature (°C)
Sample: DesignerSize: 11.4910 mgMethod: Ramp
TGA File: I:...\dsc pan Designer.002
Run Date: 09Jun2010 19:24Instrument: TGA Q500 V20.8 Build 34
Universal V4.5A TA Instruments
Page 98 of 103
93.82%(55.93mg)
5.333%(3.179mg)
0.0
0.5
1.0
1.5
2.0
2.5
Deriv. W
eight (%/°C)
0
20
40
60
80
100
Weight (%)
0 50 100 150 200 250 300 350 400
Temperature (°C)
Sample: ImitationSize: 59.6190 mgMethod: Ramp
TGA File: I:...\manual Imitation.001
Run Date: 08Jun2010 15:44Instrument: TGA Q500 V20.8 Build 34
Universal V4.5A TA Instruments
Page 99 of 103
5.799%(0.8254mg)
93.83%(13.35mg)
0
1
2
3
4
5
Deriv. W
eight (%/°C)
0
20
40
60
80
100
Weight (%)
0 50 100 150 200 250 300 350 400
Temperature (°C)
Sample: ImitationSize: 14.2320 mgMethod: Ramp
TGA File: I:...\dsc pan Imitation.002
Run Date: 09Jun2010 18:24Instrument: TGA Q500 V20.8 Build 34
Universal V4.5A TA Instruments
Page 100 of 103
GC-FID RESULTS
Page 101 of 103
File : C:\HPCHEM\1\DATA\2010\JOB2010\EXPDEF\GC-FID DATA\Designer.DOperator : KVAcquired : 8 Jun 2010 11:06 using AcqMethod JORDIGEL.MInstrument : HP5890Sample Name: Designer Perfume Misc Info : Vial Number: 10
0.00 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
200000
400000
600000
800000
1000000
1200000
1400000
1600000
1800000
2000000
2200000
2400000
2600000
2800000
3000000
3200000
3400000
3600000
3800000
4000000
4200000
4400000
Time
Response_ Designer.D\FID1A
View Mode: Integration
Page 102 of 103
File : C:\HPCHEM\1\DATA\2010\JOB2010\EXPDEF\GC-FID DATA\Imitation.DOperator : KVAcquired : 8 Jun 2010 13:09 using AcqMethod JORDIGEL.MInstrument : HP5890Sample Name: Imitation Perfume Misc Info : Vial Number: 11
0.00 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
200000
400000
600000
800000
1000000
1200000
1400000
1600000
1800000
2000000
2200000
2400000
2600000
2800000
3000000
3200000
3400000
3600000
3800000
4000000
4200000
4400000
4600000
4800000
Time
Response_ Imitation.D\FID1A
View Mode: Integration
Page 103 of 103
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