Case Study Perfume

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. Jordis 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 customers 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 customers 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 customers 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.
www.jordilabs.com
Page1
E C I A L ISSOLUTIONS
T S I N L .I QUUNCOMPROMISING
I D C H R O M A T OIGNTEGRITY
R A P H Y.
MS PATERIAL
Page 1 of 103
Tel: +1 (508) 966-1301 Fax: +1 (508) 966-4063
4 M i l l S t , B e l l i n g h a m , M A . 0 2 019 U S A
Final Report
Jordi Labs Perfume Analysis
Date: 06/30/10
Prepared by:
Dr. Mark Jordi
President
Jordi Labs LLC
Report Number: J4916
Jordi Labs Confidential
WEB: www.jordiflp.com | EM:
WEB: www.jordilabs.com
info@jordiflp.com
EMAIL: info@jordilabs.com
Page 2 of 103
June 30, 2010

Your Name Here
Your Company Name Here
P: xxx-xxx-xxx
E: xxxxx@xxxx.com
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. GCFID 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 3 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 310C.
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
X
X
X
Retention Time
(minutes)
3.2
4.3
5.6 (), 6.0 ()
6.1
6.6
Apparent
Purpose
Solvent
Carrier
Fragrance
Fragrance
Fragrance
7.3
Fragrance
X
X
X
X
X
X
7.8
7.9
8.4
8.2
8.6
8.7
Fragrance
Fragrance
Fragrance
Fragrance
Fragrance
Fragrance
8.9
Fragrance
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
X
9.1
9.8
9.9
10.1
10.8
11.0
12.3
12.3
12.9
12.6
13.4
13.5
Fragrance
Fragrance
Fragrance
Fragrance
Fragrance
Fragrance
Component
Designer
Imitation
Ethanol
Propylene glycol
Pinene
Myrcene
Limonene
3,7-dimethyl-1,6-Octadien-3ol (Linalool)
Laevo-camphor
Benzyl Acetate
Estragole
Turpineol
Benzene propanol
Citronellol
3,7-dimethyl-2aminobenzoate-1,6-octadien3-ol
(E)-citral
2,6-dimethyl-2,6-octadiene
Neryl Acetate
Geranyl Acetate
Vanillin
Coumarin
Diethyl phthalate
Cedrol
Methyl dihydrojasmonate
Cubenol
Nuciferol
Benzyl Benzoate
X
X
X
Fragrance
Fragrance
Fragrance
Fragrance
Stabilizer
Page 4 of 103
X
X
Retention Time
(minutes)
13.8
13.8
Apparent
Purpose
Fragrance
Emollient
14.0
Fragrance
X
X
X
X
X
X
14.4
14.8
15.3
15.5
Octyl methoxycinnamate
17.3
Cinnamyl cinnamate
17.9
Fragrance
Fragrance
Fragrance
Fragrance
UV-B
absorber
Fragrance
Component
Designer
Imitation
Cedryl acetate
Isopropyl Myristate
6,7-diethyl-1,2,3,4tetrahydro-1,1,4,4tetramethyl-naphthalene
Versalide
Isophytol
Musk ketone
Ethylene brassylate
* 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
1000C. 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.
Sample
Designer
Imitation
Weight Loss
Step
1
2
3
1
2
Table II
TGA Weight Loss
Weight Loss
Total % Weight
%
Loss
84.97
10.40
99.49
4.123
93.82
99.15
5.333
% Residual
0.51
0.85
Page 5 of 103
Designer - Red
Imitation - Blue
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 6 of 103
Designer - Red
Imitation - Blue
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.
Designer - Red
Imitation - Blue
Figure III Overlay of GC-FID chromatograms in the fragrance region.
Page 7 of 103
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 = 0.1L
Initial Delay = 2.0 minutes
Initial Temperature: 50C
Final Temperature: 320C
Temperature Ramp Rate 1: 15C per minute
Injector Port Temperature: 310C
Detector Temperature: 310C
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 1000C at a rate of 20C 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: 50C
Final Temperature: 320C
Temperature Ramp Rate 1: 15C per minute
Injector Port Temperature: 310C
Detector Temperature: 320C
Page 8 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 9 of 103
Appendix
Table of Contents
Pages 10-95 DMS Data

Page 96-100 TGA Data
Page 101-103 GC-FID Data
Page 10 of 103
DMSRESULTS
Designer
Page 11 of 103
File
:
Operator
:
Acquired
:
Instrument :
Sample Name:
Misc Info :
Vial Number:
Abundance
C:\HPCHEM\1\DATA\2010\JOB2010\EXPDEF\Designer.D
KR
5 Jun 2010 21:35
using AcqMethod DESORP2
DMS Instr
Designer .1ul
desorp2 inj 310 ramp 50-320 15C/min
100
TIC: Designer3.D
3.46
4400000
4200000
4000000
3800000
3600000
8.99
3400000
12.86
7.37
3200000
6.60
3000000
15.54
13.03
10.82
2800000
12.34
2600000
8.76
11.08
10.16
10.63
2400000
2200000
6.88
13.26
11.46
8.37
8.00
2000000
13.75
6.03
1800000
15.32
14.41
14.79
17.30
14.36
1600000
1400000
13.36
13.92
10.30
1200000
9.84
10.49
6.11
13.99
13.58
1000000
9.95
7.84 9.10
800000
21.82
17.89
24.07
6.73
600000
16.44
400000
5.59
200000
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 12 of 103
** Search Report Page 1 of 1 **

Unknown: Scan 300 (3.464 min): Designer.D
Compound in Library Factor = 475
31
100
50
45
29
40 41 42
33
20
23
26
29
32
35
38
46
43
41
47
44
47
50
53
56
59
56
59
56
59
Hit 1 : Ethyl alcohol

C2H6O; MF: 921; RMF: 921; Prob 94.3%; CAS: 64-17-5; Lib: replib; ID: 551.
31
100
OH
45
50
27
0
24 25
22
20
23
26
46
29
30
28
26
32 33
29
32
3940 41
35
38
42
43
41
44
47
44
47
50
53

C2H6O; MF: 912; RMF: 913; Prob 94.3%; CAS: 64-17-5; Lib: mainlib; ID: 1334.
31
100
OH
45
50
29
27
24 25
20
23
26
26
46
30
28
29
41
33
32
35
38
41
42
43
44
47
44
47
50
53
Page 13 of 103

Unknown: Scan 486 (5.588 min): Designer3.D
Compound in Library Factor = -110
93
100
50
77
41
53
29
0
67
105
121
87
20
30
40
50
60
70
80
136
207
90 100 110 120 130 140 150 160 170 180 190 200 210 220
Hit 1 : 1R-.alpha.-Pinene
C10H16; MF: 947; RMF: 952; Prob 17.0%; CAS: 7785-70-8; Lib: replib; ID: 12053.
93
100
50
77
41
53
0
20
30
40
50
105
67
60
70
80
121
136
90 100 110 120 130 140 150 160 170 180 190 200 210 220
Hit 2 : .alpha.-Pinene
C10H16; MF: 946; RMF: 953; Prob 16.3%; CAS: 80-56-8; Lib: mainlib; ID: 51652.
93
100
50
77
27
0
41
53
58
20
30
40
50
60
105
67
70
80
121
136
90 100 110 120 130 140 150 160 170 180 190 200 210 220
Page 14 of 103

93
100
41
50
69
77
39
29
0
20
30
43
40
67
53
57
50
91
60
89
74
70
80
99
90
100
107
110
121
120
136
130
140
150
Hit 1 : .beta.-Pinene
93
100
41
50
69
27
29
20
30
79
39
43
40
53
50
67
60
70
91
107
80
90
100
110
136
121
120
130
140
150
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.
93
100
50
41
69
39
27
20
30
43
40
79
67
53
60
107
89
57
50
91
70
80
90
100
110
121
120
136
130
140
150
Page 15 of 103

41
100
93
69
50
39
29
0
20
30
43
40
53
91
79
67
100 107
85
50
60
70
80
90
100
110
121
120
136
130
140
150
Hit 1 : .beta.-Myrcene
41
100
93
69
50
27
39
53
29
0
20
30
40
79
67
43
91
107
74
50
60
70
80
90
100
110
121
120
136
130
140
150
Hit 2 : .beta.-Myrcene
41
100
93
69
50
27
39
67
53
43
20
30
40
79
65
50
60
91
107
89
70
80
90
100
110
121
120
136
130
140
150
Page 16 of 103

68
100
93
50
39
79
53
77
51 55
29
0
37
20
30
50
121
136
89
74
40
107
65
60
70
80
154
90
100
110
120
130
140
150
160
150
160
150
160
Hit 1 : Limonene
68
100
93
39
50
41
27
53
79
77
29
0
51
20
30
40
50
136
121
89
58
32
107
65
55
60
70
80
90
100
110
120
130
140
Hit 2 : D-Limonene
68
100
93
50
41
27
0
32
20
30
43
40
79
77 81
74
53
51 55
50
65
60
70
80
107
136
121
89
90
100
110
120
130
140
Page 17 of 103

100
29
50
41
32
0
83
55
100
20
93
67
40
60
80
107
100
121
120
136
156
140
207
160
180
200
253
220
240
260
220
240
260
220
240
260
Hit 1 : 2-Butenoic acid, 3-methyl-, 2-methylpropyl ester

C9H16O2; MF: 818; RMF: 858; Prob 21.2%; CAS: 30434-54-9; Lib: mainlib; ID: 40872.
83
100
50
29 39
100
55
67
20
40
60
O
156
113
80
100
120
140
160
180
200
Hit 2 : 3-Methyl-2-butenoic acid, heptyl ester

C12H22O2; MF: 815; RMF: 846; Prob 18.7%; Lib: mainlib; ID: 41622.
83
100
O
29
50
100
55
41
69
0
20
40
60
198
113
80
100
120
140
160
180
200
Page 18 of 103

93
100
91
50
77
39 43
29
20
30
51 55
65
83
74
40
50
60
70
136
121
79
80
105
89
125
90
100
110
120
130
140
150
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.
93
100
91
50
77
27
0
20
30
39 43
40
51
50
105
65
55
60
136
121
79
89
70
80
90
100
110
120
130
140
150
93
100
50
77
27
39 43
20
30
40
50
65
55
60
105
89
70
80
90
136
121
79
51
29
91
100
110
120
130
140
150
Page 19 of 103

71
100
43
93
55
50
69
39
53
29
0
30
40
121
83
51
31
20
80
67
96
86
50
60
70
80
90
100
107
110
136
125
120
130
140
154
150
160
Hit 1 : 1,6-Octadien-3-ol, 3,7-dimethylC10H18O; MF: 918; RMF: 918; Prob 74.5%; CAS: 78-70-6; Lib: mainlib; ID: 30690.
71
100
41
93
55
50
69
39
27
20
30
80
83
67
53
59 65
45 51
31
0
OH
40
50
60
121
96
70
80
90
100
107
110
127
120
130
136
140
154
150
160
Hit 2 : 1,6-Octadien-3-ol, 3,7-dimethylC10H18O; MF: 915; RMF: 919; Prob 74.5%; CAS: 78-70-6; Lib: replib; ID: 8161.
71
100
93
41
55
50
OH
69
80
39
27
0
31
20
30
40
67
53
59 65
51
45
50
60
121
83
96
70
80
90
100
107
110
127
120
130
136
140
150
160
Page 20 of 103

95
100
41
81
55
50
69
108
152
29
32
0
20
119
40
60
80
100
120
137
140
253
207
160
180
200
220
240
260
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.
95
100
81
41
50
55
69
108
152
27
0
123
20
40
60
80
100
120
137
140
160
180
200
220
240
260
200
220
240
260
Hit 2 : Camphor
95
100
41
81
50
55
69
108
152
27
0
121
20
40
60
80
100
120
137
140
160
180
Page 21 of 103

108
100
91
43
50
79
39
0
63
29
20
30
40
150
65
51
50
60
69 74
70
95
85
80
90
121
100
110
120
138
130
140
150
160
Hit 1 : Acetic acid, phenylmethyl ester

C9H10O2; MF: 944; RMF: 949; Prob 89.2%; CAS: 140-11-4; Lib: replib; ID: 14560.
108
100
O
91
O
50
43
150
79
27 31
20
30
65
51
39
63
40
50
60
74
70
86
80
90
100
110
120
130
140
150
160

108
100
O
91
43
50
150
79
27 31
20
30
39
41 45
40
51
50
77
65
63
60
74
70
86
80
90
100
110
120
130
140
150
160
Page 22 of 103

148
100
50
121
77
91
39
29
20
51
55
40
105
133
63
74
60
253
80
100
120
140
160
180
200
220
240
260
220
240
260
220
240
260
Hit 1 : Estragole
148
100
50
121
77
27
0
20
39
51
40
63
60
91
105
133
O
74
80
100
120
140
160
180
200
Hit 2 : Estragole
148
100
50
77
121
91
51
27
0
20
39
40
105
133
63
55
60
80
100
120
140
160
180
200
Page 23 of 103

41
100
69
55
50
81
95
31
109
123
129
20
40
60
80
100
120
138
140
156
160
253
180
200
220
240
260
200
220
240
260
240
260
Hit 1 : 6-Octen-1-ol, 3,7-dimethylC10H20O; MF: 922; RMF: 924; Prob 31.9%; CAS: 106-22-9; Lib: mainlib; ID: 3042.
41
100
69
HO
55
50
82
95
27
109
0
20
40
60
80
100
123
120
138
140
156
160
180
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.
69
100
41
50
55
OH
81
95
27
0
20
109
40
60
80
100
123
138
120
140
156
160
180
200
220
Page 24 of 103

43
100
93
41
50
80
55
39
31
20
30
40
50
121
67
53
51
29
0
69
107
83
60
70
80
90
100
127
110
120
130
136
154
140
150
160
Hit 1 : 1,6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoate

C17H23NO2; MF: 962; RMF: 966; Prob 76.1%; CAS: 7149-26-0; Lib: mainlib; ID: 51289.
100
93
43
NH2
41
50
69
55
39
27
0
53
30
71
77
51
31
20
67
40
50
80
60
70
121
91
105
83
80
90
100
136
113
110
120
130
154
140
150
160
Hit 2 : 1,6-Octadien-3-ol, 3,7-dimethyl-, acetate

93
100
O
O
43
69
50
80
39
27
0
31
20
30
40
55
45
60 65
50
121
71
60
107
83 89
70
80
90
100
136
113
110
154
127
120
130
140
150
160
Page 25 of 103

41
100
69
50
84
29
0
20
53
40
94 109
60
80
100
123 137 152
120
140
160
253
207
180
200
220
240
331
260
280
300
320
340
260
280
300
320
340
260
280
300
320
340
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.
41
100
69
50
84
27
0
20
94
53
40
60
80
109 123 137

152
100
120
140
160
180
200
220
240
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.
41
100
69
O
50
27
84
53
20
40
60
80
94
109
100
123 137 152
120
140
160
180
200
220
240
Page 26 of 103

43
100
69
81
50
95
55
119
109
29
0
138 151
161 178 191 204
20
40
60
80
100
120
140
160
180
200
253
220
240
331
260
280
300
320
340
260
280
300
320
340
260
280
300
320
340
Hit 1 : 2,6-Octadiene, 2,6-dimethylC10H18; MF: 801; RMF: 822; Prob 14.3%; CAS: 2792-39-4; Lib: replib; ID: 2290.
43
100
69 81
95
55
50
123
138
109
61
0
20
40
60
80
100
120
140
160
180
200
220
240
Hit 2 : 6-Octen-1-ol, 3,7-dimethyl-, acetate

69
43
100
81
95
123
55
50
138
109
27
0
20
61
40
60
199
155
80
100
120
140
160
180
200
220
240
Page 27 of 103

69
100
41
50
93
29
0
20
80
53
40
107
60
80
100
121
120
136
140
154
160
175 189 204

180
200
253
220
240
331
260
280
300
320
340
260
280
300
320
340
260
280
300
320
340
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.
69
100
41
50
93
20
80
53
27
40
107
60
80
100
121 136
120
140
154
160
180
200
220
240
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.
69
100
41
50
93
80
53
27
0
20
40
60
107
80
100
121 136
154
120
140
160
196
180
200
220
240
Page 28 of 103

69
100
43
50
93
20
30
80
53
29
40
50
60
70
85
80
107
90
121
127
136
147 154 161
189
204
100 110 120 130 140 150 160 170 180 190 200 210

69
41
100
50
O
93
53
20
30
40
50
80
60
70
121
85
80
107
90
136
127
154
100 110 120 130 140 150 160 170 180 190 200 210
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.
69
100
50
41
93
27
20
30
80
53
40
50
60
70
80
85
121
107
90
127
136
154
196
100 110 120 130 140 150 160 170 180 190 200 210
Page 29 of 103

189
100
50
105
91
41
55
29
0
81
119 133
67
204
147 161
175
20
40
60
80
100
120
140
160
253
180
200
220
331
240
260
280
300
320
340
240
260
280
300
320
340
Hit 1 : 2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
C15H24; MF: 881; RMF: 888; Prob 16.0%; Lib: mainlib; ID: 118910.
189
100
133
50
41
55
29
20
81
204
91 105
147 161
123
67
175
40
60
80
100
120
140
160
180
200
220
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.
100
105
189
41
91
119
55
50
204
161
133
81
147
67
29
175
0
20
40
60
80
100
120
140
160
180
200
220
240
260
280
300
320
340
Page 30 of 103

189
100
151
81
50
105
29
41 53
91
133
65
204
161
20
50
80
110
140
253
170
200
230
260
327
290
320
405
350
380
410
Hit 1 : 1H-Benzocyclohepten-7-ol, 2,3,4,4a,5,6,7,8-octahydro-1,1,4a,7-tetramethyl-, cisC15H26O; MF: 742; RMF: 745; Prob 20.8%; CAS: 6892-80-4; Lib: replib; ID: 19977.
151
100
95
41
69
81
55
119
107
OH
50
133
189
29
204
161
222
175
20
50
80
110
140
170
200
230
260
290
320
350
380
410
290
320
350
380
410
Hit 2 : 2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
189
100
133
50
41
55
29
20
81
204
91 105
123
67
147
175
50
80
110
140
170
200
230
260
Page 31 of 103

119
100
151
50
41
81
53
69
29
0
93
105
77
32
20
161
136
40
60
80
100
120
204
175
140
160
189
180
253
200
220
240
260
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.
119
100
93
50
41
105
69
55
161
77
136 147
29
0
20
40
60
80
100
120
140
204
175
160
189
180
200
220
240
260
220
240
260
Hit 2 : Di-epi-.alpha.-cedrene
119
100
93
50
105
41
55
29
0
20
69
161
77
133
147
175
40
60
80
100
120
140
160
180
189
H
204
200
Page 32 of 103

151
100
50
81
29
0
20
30
43
40
109
53
65
50
60
77
70
80
115
91
90
123
133
176
161
189
204
100 110 120 130 140 150 160 170 180 190 200 210
Hit 1 : Vanillin
152
100
O
O
50
HO
81
27
20
30
39
40
109
51
50
65
60
123
137
95
70
80
90
100 110 120 130 140 150 160 170 180 190 200 210
Hit 2 : Benzaldehyde, 3-hydroxy-4-methoxyC8H8O3; MF: 854; RMF: 912; Prob 35.8%; CAS: 621-59-0; Lib: replib; ID: 20012.
151
100
O
HO
81
50
53
29
109
39
65
93
20
30
40
50
60
70
80
90
123
137
100 110 120 130 140 150 160 170 180 190 200 210
Page 33 of 103

118
100
146
90
50
63
39
0
29
20
30
45
40
51
50
75
60
70
86
80
103
135
151 161
175 185
204
90 100 110 120 130 140 150 160 170 180 190 200 210 220
Hit 1 : 2H-1-Benzopyran-2-one
118
100
146
50
90
O
63
26
20
30
39
45
40
51
50
74
60
70
86
80
98
90 100 110 120 130 140 150 160 170 180 190 200 210 220
118
100
146
90
50
63
39
0
26 31
20
30
40
45
51
50
74
60
70
86
80
98
90 100 110 120 130 140 150 160 170 180 190 200 210 220
Page 34 of 103

191
100
107
135
41
91
55
79
50
206
121
163
67
29
147
173
220
20
40
60
80
100
120
140
160
180
200
220
253
240
260
281
280
327
300
320
340
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.
107
100
41
81
55
123
206
95
191
135
163
69
50
H
O
29
149
0
20
40
60
80
100
120
140
173
160
180
200
220
240
260
280
300
320
340
320
340
Hit 2 : 4-(2,2-Dimethyl-6-methylenecyclohexylidene)-3-methylbutan-2-one
163
100
43
107
69
50
55
191
93
121
79
133
29
0
20
40
60
80
100
120
149
140
160
173
180
206
200
220
240
260
280
300
Page 35 of 103

149
100
50
177
29
39
0
20
30
40
65
50
50
60
76
70
80
93
105
121
132
164
222
194
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Hit 1 : Diethyl Phthalate

149
100
O
O
50
20
29
39
30
40
50
50
76
65
60
70
80
177
93
105
121
132
222
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230

149
100
O
O
50
O
177
29
20
30
39
50
40
50
76
65
57
60
70
80
93
105
121
132
163
O
194
222
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Page 36 of 103

83
100
50
41
55
29
0
20
30
153
59 67 74
40
50
60
70
91
80
109
123
137
195 204
165 177
226
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Hit 1 : Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester

83
100
O
O
50
41
55
27
0
20
30
40
50
153
59
67 74
60
70
96
80
109
123 135
169 180
O
195 207
226
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Hit 2 : Isocitronellol
83
100
55
50
OH
41
67
27
0
20
30
40
50
60
70
95
80
109
123
138
156
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Page 37 of 103

83
100
50
41
55
29
0
20
30
153
59 67 74
40
50
60
70
96
80
109
119
135
149
169
195 204
226
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240

83
100
O
O
50
41
55
27
0
20
30
40
50
153
59
67 74
60
70
96
80
109
123 135
169 180
O
195 207
226
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
83
100
55
50
OH
41
67
27
0
20
30
40
50
60
70
95
80
109
123
138
156
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Page 38 of 103

69
100
41
136
50
164
81
20
93
55
29
107
196
121
40
60
80
100
120
149
140
173
160
180
204
200
222
220
243
240
264
260
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.
41
100
69
OH
50
81
93
53
0
20
40
107 121
60
80
100
120
136
148 161
140
160
179 191 204

180
200
222
220
240
260
240
260
Hit 2 : 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethylC15H26O; MF: 736; RMF: 763; Prob 6.35%; CAS: 7212-44-4; Lib: replib; ID: 7568.
69
100
HO
41
93
50
55
81
107
123
27
0
20
40
60
80
100
120
136
161
177 189
148
140
160
180
204
200
222
220
Page 39 of 103

119
100
94
43
50
132
105
79
55
29
65
145
83
157
0
20
40
60
80
100
120
140
160
177 189 200

180
200
218 231
220
240
281
260
280
Hit 1 : 6-(p-Tolyl)-2-methyl-2-heptenol
119
100
132
OH
50
91
43
55 65
0
20
40
60
105
77
145
157
80
100
120
140
160
171 185
180
200
200
218
220
240
260
280
Hit 2 : Cedren-13-ol, 8C15H24O; MF: 802; RMF: 822; Prob 9.80%; CAS: 18319-35-2; Lib: mainlib; ID: 71326.
119
100
41
50
91
105
55
132
77
145
67
189
161
173
20
40
60
80
100
120
140
160
180
220
OH
202
200
220
240
260
280
Page 40 of 103

119
100
93
43
50
55
29
132
105
77
67
149
161
20
40
60
80
100
120
140
160
177 187
180
204
200
220
220
238
240
281
260
280
Hit 1 : Bergamotol, Z-.alpha.-transC15H24O; MF: 839; RMF: 873; Prob 34.9%; CAS: 88034-74-6; Lib: mainlib; ID: 51309.
93
100
43
50
119
55
79
107
132
OH
68
145
0
20
40
60
80
100
120
140
159 173 187 202
220
160
220
180
200
240
260
280
Hit 2 : Cedren-13-ol, 8C15H24O; MF: 830; RMF: 845; Prob 25.4%; CAS: 18319-35-2; Lib: mainlib; ID: 71326.
119
100
41
50
91
105
55
132
77
145
67
189
161
173
20
40
60
80
100
120
140
160
180
220
OH
202
200
220
240
260
280
Page 41 of 103

43
100
119
50
55
69 79
161
93 105
133 147
29
0
204
175
20
189
222
40
60
80
100
120
140
160
180
200
220
246
240
264
260
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.
204
100
O
O
50
175
119
43
29
0
20
55
40
69
60
81
80
95 105
161
189
133 147
222
100
120
140
160
180
200
220
249
240
264
260
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.
204
100
O
43
50
119
161
93 105
69
55
0
175
133 147
81
189
222
20
40
60
80
100
120
140
160
180
200
220
240
260
Page 42 of 103

135
100
47
75
103
50
29
220
43
51
20
40
91
65
60
80
149
119
100
120
140
161
160
191 205
175
180
200
228
220
246
266
281
240
260
280
240
260
280
240
260
280
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.
135
100
50
43
20
69
55
27
0
119
40
60
91
77
105
80
147
85
205
162 177 187

100
120
140
160
180
200
220
220
Hit 2 : 1,4-Benzenediamine, N-(1-methylheptyl)C14H24N2; MF: 670; RMF: 682; Prob 16.1%; CAS: 39563-50-3; Lib: mainlib; ID: 84554.
135
100
HN
50
29 41
53
0
20
40
65
60
80
80
93
100
220
NH2
107
119
120
148 161
140
160
177 191
180
205
200
220
Page 43 of 103

229
100
50
43
29
0
20
55
40
69 77
60
91
80
105 115 128 141

100
120
140
157 171
160
199
184
180
243 258
213
200
220
240
281
260
280
260
280
260
280
Hit 1 : Naphthalene, 6,7-diethyl-1,2,3,4-tetrahydro-1,1,4,4-tetramethylC18H28; MF: 746; RMF: 780; Prob 56.5%; CAS: 55741-10-1; Lib: mainlib; ID: 134407.
229
100
50
29
0
20
41
40
57 65 77
60
91
80
128 141 155

105 115
100
120
140
160
171
244
187 200
213
180
200
220
240
Hit 2 : Benzo[e](1H)indene, 1,2,3a,4,5,9b-hexahydro-7-methoxy-3-oxo-3a,9b-dimethylC16H20O2; MF: 698; RMF: 712; Prob 11.7%; Lib: mainlib; ID: 134337.
229
100
O
187
50
244
O
41
29
0
20
55
40
65
60
77
80
159 172
115 128
91
141
103
100
201
211
120
140
160
180
200
220
240
Page 44 of 103

243
100
50
213
29
0
20
41
57
40
65
60
77
91
80
105
100
115 128
120
143 155
140
160
171
258
185 198
180
200
228
220
240
260
Hit 1 : 7-Acetyl-6-ethyl-1,1,4,4-tetramethyltetralin
243
100
O
50
213
41
0
20
40
57
65
60
77
91
80
105
100
115 128 141 155

120
140
160
258
171 185
198
180
200
228
220
240
260
Hit 2 : Cyclopenta[g]-2-benzopyran, 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethylC18H26O; MF: 872; RMF: 886; Prob 16.2%; CAS: 1222-05-5; Lib: mainlib; ID: 138703.
243
100
50
O
213
28
20
41
40
57
60
69 77 84 91
80
105 115 128 141 155

100
120
140
160
171 185 198

180
200
258
228
220
240
260
Page 45 of 103

43
100
243
50
159
57
71
29
0
20
40
60
91
80
105
100
115 128 141

120
140
171
160
258
187 201
213 227
180
200
220
282
240
260
280
243
100
43
50
258
29
20
57 65 77
40
60
91
80
105 115
100
128 141
120
140
159 171 185
201
160
200
180
213 227
220
240
260
280
243
100
O
50
258
43
0
57
28
20
40
60
77
80
91
105 115 128 141

100
120
140
159
160
171
187 201
180
200
214 227
220
240
260
280
Page 46 of 103

71
100
50
43
55
82
29
0
20
40
60
80
95
100
109 123 137 149

120
140
165 177
160
193
180
200
229 243
213
220
258
240
260
Hit 1 : Isophytol
71
100
50
43
55
82
29
0
20
40
60
80
95
100
109 123 137

120
140
152 165 179 193

160
180
200
222 236
220
240
OH
269
260
Hit 2 : 1-Hexadecen-3-ol, 3,5,11,15-tetramethylC20H40O; MF: 902; RMF: 920; Prob 36.3%; Lib: mainlib; ID: 30894.
71
100
OH
50
43
57
0
20
40
60
82
80
95
100
109 123 137 151 165 179 193

120
140
160
180
200
222 236
220
240
260
Page 47 of 103

43
100
279
50
57
29
0
20
40
65
60
77
80
91 103 115 128

100
120
294
146 160 174 188 202

215
140
160
180
200
232 247 262
220
240
260
280
300
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.
43
100
279
50
57
29
0
20
40
65
60
77
80
91 103
100
115
128
294
146 160
174
120
140
160
180
O
232 247 262
191 202 215

200
220
240
260
280
300
43
100
50
O
279
57
29
0
20
40
65
60
77
80
91 103 115 128

100
120
146 160 174

140
160
180
191 202 215

200
220
294
232 247 262

240
260
280
300
Page 48 of 103

55
100
98
41
86
50
227
69
112
29
20
125
40
60
80
100
120
155
140
187
173
160
211
197
180
241 252
200
220
240
270
260
280
Hit 1 : Ethylene brassylate

55
100
41
O
98
O
86
50
29
69
112
125
141
0
20
40
60
80
100
120
227
140
155
187
173
160
180
211
197
241 252
200
220
240
260
270
280
Hit 2 : Z-11-Pentadecenol
C15H30O; MF: 684; RMF: 709; Prob 0.91%; Lib: mainlib; ID: 17391.
55
100
69
41
OH
83
50
97
111
124
20
40
60
80
100
120
137 151 166

140
160
208
179 192
180
200
226
220
240
260
280
Page 49 of 103

71
43
100
81
67
50
55
95
29
127
107 121
153
163 177 189
20
40
60
80
100
120
140
160
180
207
200
247
229
220
281
240
260
280
300
Hit 1 : 9-(3,3-Dimethyloxiran-2-yl)-2,7-dimethylnona-2,6-dien-1-ol
C15H26O2; MF: 783; RMF: 832; Prob 12.5%; Lib: mainlib; ID: 39428.
100
81
43
O
71
50
55
29
20
85
59
40
OH
93
107
60
80
100
121
120
135
153
140
165 177 189
160
180
205 220
200
220
240
260
280
300
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.
69
100
81
O
43
50
55
29
0
20
40
60
95
85
80
107 121 135
100
120
149
140
161 175 189 203 217 231

160
180
200
220
240
257 271
260
289
280
300
Page 50 of 103

178
100
161
50
29
0
20
41
40
55
60
70
77
90 103
80
100
118
133
147
120
140
191
169
160
180
207 219 231 243
200
220
240
273
260
290
280
300
Hit 1 : 2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl ester

178
100
O
161
50
O
29
0
20
41
40
55
60
70 77
90 103 118
80
100
120
133
147
140
290
191
160
180
200
220
240
260
280
300
Hit 2 : 2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl ester

178
100
O
161
O
50
O
133
29
20
41
40
55
60
70 77
80
90 103 118
100
120
147
140
191
160
180
200
290
262
220
240
260
280
300
Page 51 of 103

131
100
50
115
77
91
51
39
0
20
65
50
149
85
80
110
140
219
173
170
200
235
230
264 281
260
315 331
290
320
355
381
429
350
380
410
440
350
380
410
440
350
380
410
440
Hit 1 : Cinnamyl cinnamate

131
100
50
117
51
39
20
77
65
50
219
91
147
80
110
140
173 192
170
200
236
230
264
260
290
320
Hit 2 : 1,3-Bis(cinnamoyloxymethyl)adamantane
131
100
77
103
50
91
41
67
0
20
50
147
160 177 193
80
110
140
170
200
217
230
262 280
260
290
O
308 326
320
Page 52 of 103

207
100
73
218
50
41 55
91
133
147
281
253
267
29
0
20
60
100
140
180
220
260
341
300
340
394
380
429
479 503
420
460
500
Hit 1 : 1-Monolinoleoylglycerol trimethylsilyl ether

C27H54O4Si2; MF: 653; RMF: 693; Prob 11.3%; CAS: 54284-45-6; Lib: mainlib; ID: 34242.
73
100
O
207
147
50
O
O
Si
129
34
81 103
221
281
262
20
60
100
140
180
220
260
341
300
340
369
395
380
Si
482
420
460
500
Hit 2 : 2-[4-methyl-6-(2,6,6-trimethylcyclohex-1-enyl)hexa-1,3,5-trienyl]cyclohex-1-en-1-carboxaldehyde
43
100
55
50
69
91
105
135
123
149 173
239
20
60
100
140
180
324
220
269
260
300
340
380
420
460
500
Page 53 of 103

207
100
73
50
41
55
81 96
218
133
253
281
341
29
0
20
60
100
140
180
220
260
300
405 429 455 479 503
377
340
380
420
460
500
Hit 1 : 1-Monolinoleoylglycerol trimethylsilyl ether

C27H54O4Si2; MF: 665; RMF: 718; Prob 16.3%; CAS: 54284-45-6; Lib: mainlib; ID: 34242.
73
100
O
207
147
50
O
O
129
34
81 103
221
281
262
20
60
100
140
180
220
260
341
300
369
340
Si
395
380
Si
482
420
460
500
Hit 2 : Betulin
189
100
95
41 55
135
81
203
121
69
147
20
HO
234
29
0
OH
175
50
245
60
100
140
180
220
260
288 313 337

300
340
363
380
411
420
442
460
500
Page 54 of 103
DMSRESULTS
Imitation
Page 55 of 103
File
:
Operator
:
Acquired
:
Instrument :
Sample Name:
Misc Info :
Vial Number:
Abundance
C:\HPCHEM\1\DATA\2010\JOB2010\EXPDEF\Imitation2.D
KR
5 Jun 2010 20:55
using AcqMethod DESORP2
DMS Instr
Imitation .1ul
desorp2 inj 310 ramp 50-320 15C/min
100
TIC: Imitation2.D
3.24
4600000
4400000
4200000
4000000
3800000
3600000
3400000
3200000
3000000
12.57
2.32
6.49
8.84
2800000
13.78
2600000
7.23
2400000
2200000
2000000
7.05
6.78
1800000
10.82
10.45
13.55
12.75
14.26
15.36
15.12
14.19
2.48
1600000
10.69
1400000
7.89
11.30
3.56
3.05
1200000
4.29
1000000
8.58 10.03
800000
10.56
10.50
5.96
600000
12.02
12.2513.47
8.669.74
8.21
400000
9.85
5.52
12.64
13.11
17.32
200000
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 56 of 103

Unknown: Scan 200 (2.316 min): Imitation2.D
31
100
45
50
29
46
30
20
23
26
32 33
29
32
40 41
35
38
42
43
47
41
44
47
50
53
56
59
56
59
56
59

31
100
OH
45
50
29
27
24 25
20
23
26
30
28
26
46
41
33
29
32
35
38
42
43
41
44
47
44
47
50
53

31
100
OH
45
50
46
27
0
24 25
20
23
26
26
28
29
29
30
40 41 42
32 33
32
35
38
41
43
44
47
44
47
50
53
Page 57 of 103

31
100
45
50
29
30
0
20
24
28
32
32
46
43
47
36
40
44
48
59
52
56
60
64
68
64
68
64
68

31
100
27
26
0
OH
45
50
20
24
29
28
46
43
30
28
44
33
32
36
40
47
44
48
52
56
60

31
100
45
OH
50
27
26
0
20
24
46
29
43
32
28
32
47
36
40
44
48
52
56
60
Page 58 of 103

43
100
41
50
42
39
31
29
0
20
24
28
32
45
38 40
32
36
47
40
44
50
48
53 55 57 59
52
56
60
64
68
60
64
68
64
68
Hit 1 : Isobutane
43
100
50
41
42
27
29
26
0
20
24
39
28
32
36
40
44
40
44
50
48
53 55 57
52
56
Hit 2 : Isobutane
43
100
50
41
27
39
26
20
20
24
29
28
32
36
38 40
44
40
44
50
48
53 55 57 59
52
56
60
Page 59 of 103

Unknown: Scan 281 (3.240 min): Imitation.D
31
100
50
45
29
33
20
23
26
29
32
40
35
38
41 42
46
43
41
47
44
47
50
53
56
59
56
59
56
59

31
100
OH
45
50
27
0
24 25
22
20
23
26
46
29
30
28
26
32 33
29
32
3940 41
35
38
42
43
41
44
47
44
47
50
53

31
100
OH
45
50
29
27
24 25
20
23
26
26
46
30
28
29
41
33
32
35
38
41
42
43
44
47
44
47
50
53
Page 60 of 103

59
100
50
31
41
29
32
20
24
28
32
36
43
45
42 44
47
39
40
44
50
48
53 55
52
57
60
56
60
64
68
64
68
64
68
Hit 1 : 2-Propanol, 2-methylC4H10O; MF: 913; RMF: 916; Prob 61.7%; CAS: 75-65-0; Lib: replib; ID: 6416.
59
100
OH
50
41
31
27 29
0
20
24
28
57
39
38 40 42 44
32
32
43
36
40
44
50
48
53 55
52
58
56
60
60
Hit 2 : 2-Propanol, 2-methylC4H10O; MF: 909; RMF: 914; Prob 61.7%; CAS: 75-65-0; Lib: replib; ID: 6395.
59
100
OH
50
31
41
27 29
0
20
24
28
39
32
32
36
40
43
45
44
50
48
53 55
52
57
58 60
56
60
Page 61 of 103

45
100
50
43
29
0
57 61
33
20
30
40
50
60
73 76
70
101
87
80
90
100
117
110
131
120
130
140
120
130
140
130
140
Hit 1 : Propylene Glycol

45
100
HO
50
OH
43
29
0
57
33
20
30
40
50
61
60
76
70
80
90
100
110
Hit 2 : (S)-(+)-1,2-Propanediol
45
100
OH
50
OH
43
31
20
30
57 61
40
50
60
75
70
80
90
100
110
120
Page 62 of 103

93
100
45
50
77
29
53
0
67
105
121
87
20
30
40
50
60
70
80
136
207
90 100 110 120 130 140 150 160 170 180 190 200 210 220
Hit 1 : 1R-.alpha.-Pinene
93
100
50
77
41
53
0
20
30
40
50
105
67
60
70
80
121
136
90 100 110 120 130 140 150 160 170 180 190 200 210 220
Hit 2 : .alpha.-Pinene
93
100
50
77
27
0
41
53
58
20
30
40
50
60
105
67
70
80
121
136
90 100 110 120 130 140 150 160 170 180 190 200 210 220
Page 63 of 103

93
100
41
50
69
79
45 53
29
0
20
30
40
50
107
60
70
80
121
136
207
90 100 110 120 130 140 150 160 170 180 190 200 210 220
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.
93
100
50
41
69
27
20
30
79
53
40
50
107
60
70
80
121
136
90 100 110 120 130 140 150 160 170 180 190 200 210 220
Hit 2 : .beta.-Pinene
93
100
41
50
69
79
27
0
20
30
53
40
50
107
60
70
80
121
136
90 100 110 120 130 140 150 160 170 180 190 200 210 220
Page 64 of 103

68
100
93
50
79
39
53
45
29
0
37
20
30
40
77
51 55 59
50
65
70
121
136
89
71
60
107
80
90
100
110
120
130
140
150
Hit 1 : Limonene
68
100
93
39
50
41
27
53
79
77
29
0
51
20
30
40
50
60
136
121
89
58
32
107
65
55
70
80
90
100
110
120
130
140
150
Hit 2 : Limonene
68
100
93
50
27
41
43
20
30
40
79
53
77
51 55
50
107
121
136
71
60
70
80
90
100
110
120
130
140
150
Page 65 of 103

93
100
59
45
31
50
77
121
65
51
0
20
30
40
50
60
136
103
71
70
128
80
207
90 100 110 120 130 140 150 160 170 180 190 200 210 220
93
100
50
77
27
51
0
20
30
121
39
40
50
105
65
60
136
70
80
90 100 110 120 130 140 150 160 170 180 190 200 210 220
93
100
50
77
121
27
20
30
39
40
51
50
136
105
65
58
60
70
80
90 100 110 120 130 140 150 160 170 180 190 200 210 220
Page 66 of 103

59
100
31
50
45
41
0
103
89
75
20
30
40
50
60
70
80
207
90 100 110 120 130 140 150 160 170 180 190 200 210 220
Hit 1 : 1-Propanol, 2-(2-hydroxypropoxy)C6H14O3; MF: 918; RMF: 918; Prob 38.3%; CAS: 106-62-7; Lib: mainlib; ID: 24523.
59
100
50
HO
31
OH
103
45
41
75
20
30
40
50
60
70
89 94
80
115
134
90 100 110 120 130 140 150 160 170 180 190 200 210 220
Hit 2 : 1-Propanol, 2-(2-hydroxypropoxy)C6H14O3; MF: 916; RMF: 919; Prob 38.3%; CAS: 106-62-7; Lib: replib; ID: 6407.
59
100
50
HO
31
45
75
20
30
40
OH
103
50
60
70
89
80
90 100 110 120 130 140 150 160 170 180 190 200 210 220
Page 67 of 103

71
100
43
93
55
50
80
31
83
0
103
121
127
20
30
40
50
60
70
80
136
154
207
90 100 110 120 130 140 150 160 170 180 190 200 210 220
Hit 1 : 1,6-Octadien-3-ol, 3,7-dimethylC10H18O; MF: 875; RMF: 876; Prob 64.7%; CAS: 78-70-6; Lib: mainlib; ID: 30690.
71
100
41
93
55
50
80
83
27
121
107
59
0
OH
20
30
40
50
60
70
80
127
136
154
90 100 110 120 130 140 150 160 170 180 190 200 210 220
Hit 2 : 1,6-Octadien-3-ol, 3,7-dimethylC10H18O; MF: 868; RMF: 874; Prob 64.7%; CAS: 78-70-6; Lib: replib; ID: 8161.
71
100
93
41
OH
55
50
80
107
59
0
20
30
121
83
27
40
50
60
70
80
127
136
90 100 110 120 130 140 150 160 170 180 190 200 210 220
Page 68 of 103

108
100
91
43
50
79
39
51
150
65
31
0
20
86
40
60
80
207
134
100
120
140
160
180
253
200
220
240
260
200
220
240
260
200
220
240
260

108
100
91
50
43
150
79
27
20
39
51
65
86
40
60
80
100
120
140
160
180

108
100
O
91
43
50
39
0
51
65
27
20
150
79
86
40
60
80
100
120
140
160
180
Page 69 of 103

59
100
50
43
93
81
31
121
55 67
136
107
0
20
40
60
80
100
207
120
140
160
180
200
253
220
281
240
260
280
240
260
280
240
260
280
Hit 1 : p-menth-1-en-8-ol
59
100
50
93
43
121
81
55
31
0
20
136
67
107
40
60
80
100
OH
154
120
140
160
180
200
220
Hit 2 : 3-Cyclohexene-1-methanol, .alpha.,.alpha.4-trimethylC10H18O; MF: 906; RMF: 912; Prob 29.6%; CAS: 98-55-5; Lib: replib; ID: 6602.
59
100
OH
93
121 136
50
81
43
55
31
0
20
40
60
67
107
80
100
154
120
140
160
180
200
220
Page 70 of 103

41
100
69
55
50
81
95
31
109 123
0
20
40
60
80
100
120
138
140
156
160
207
180
200
253
220
240
281
260
280
260
280
260
280
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.
69
100
41
50
OH
55
81
95
27
0
20
109
40
60
80
100
123
138
120
140
156
160
180
200
220
240
Hit 2 : 2-Octen-1-ol, 3,7-dimethylC10H20O; MF: 888; RMF: 891; Prob 24.4%; CAS: 40607-48-5; Lib: mainlib; ID: 28107.
69
41
100
55
50
OH
81
95
109
20
40
60
80
100
123
138
120
140
156
160
180
200
220
240
Page 71 of 103

91
100
117
50
31 41
51
65 77
59 69
136
103
207
156
20
40
60
80
100
120
140
160
180
200
253
220
240
281
260
280
260
280
260
280
Hit 1 : Benzenepropanol
91
100
117
OH
50
31
0
20
39
51
40
65 77
136
103
60
80
100
120
140
160
180
200
220
240
Hit 2 : Benzenepropanol
91
100
OH
117
50
136
27
0
20
39 51
40
65 77
60
80
105
100
120
140
160
180
200
220
240
Page 72 of 103

93
100
43
41
50
80
39
20
30
40
50
121
67
53
51
29
0
69
55
107
83
60
70
80
90
100
136
110
120
130
154
140
150
160
Hit 1 : 1,6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoate

C17H23NO2; MF: 963; RMF: 967; Prob 72.7%; CAS: 7149-26-0; Lib: mainlib; ID: 51289.
100
93
43
NH2
41
50
69
55
39
27
0
53
30
71
77
51
31
20
67
40
50
80
60
70
121
91
105
83
80
90
100
136
113
110
120
130
154
140
150
160

93
100
O
O
43
69
50
80
39
27
0
31
20
30
40
55
45
60 65
50
121
71
60
107
83 89
70
80
90
100
136
113
110
154
127
120
130
140
150
160
Page 73 of 103

43
100
69
50
81
95
55
123
109
29
138
61
0
20
40
151
60
80
100
120
140
207
169
160
180
200
253
281
220
240
260
280
220
240
260
280
220
240
260
280
Hit 1 : 2,6-Octadiene, 2,6-dimethylC10H18; MF: 896; RMF: 901; Prob 24.6%; CAS: 2792-39-4; Lib: replib; ID: 2290.
43
100
69 81
95
55
50
123
138
109
61
0
20
40
60
80
100
120
140
160
180
200
Hit 2 : 6-Octen-1-ol, 3,7-dimethyl-, acetate

69
43
100
81
95
123
55
50
138
109
27
0
20
61
40
60
199
155
80
100
120
140
160
180
200
Page 74 of 103

69
100
41
50
93
20
80
53
29
40
107
60
80
100
121
120
136
140
154
207
160
180
200
253
281
220
240
260
280
220
240
260
280
260
280
69
100
41
50
93
20
80
53
27
40
107
60
80
100
121 136
120
140
154
160
180
200

69
41
100
50
O
93
53
121 136
80
107
20
40
60
80
100
154
120
140
160
180
200
220
240
Page 75 of 103

69
100
43
50
93
53
29
0
20
40
80
60
80
107
100
121
120
136
140
154
207
160
180
200
253
220
240
260

69
41
100
50
O
93
53
121
80
136
107
0
20
40
60
80
100
154
120
140
160
180
200
220
240
260
200
220
240
260
69
100
41
50
93
20
80
53
27
40
84
60
80
107
100
121
120
136
140
154
160
180
Page 76 of 103

151
100
50
81
109
53
29
0
20
30
65
39
40
50
60
77
70
80
123
137
93
90
161
204
100 110 120 130 140 150 160 170 180 190 200 210
Hit 1 : Vanillin
151
100
O
O
50
HO
81
53
20
29
39
30
40
50
65
60
109
123
137
93
70
80
90
100 110 120 130 140 150 160 170 180 190 200 210
Hit 2 : Vanillin
152
100
O
O
50
HO
81
27
20
30
39
40
109
51
50
65
60
95
70
80
90
123
137
100 110 120 130 140 150 160 170 180 190 200 210
Page 77 of 103

119
100
93
41
151
50
105
55 69 77
29
161
133
20
40
60
80
100
120
175
140
160
189
180
204
253
200
220
240
260
281
280
331
300
320
340
119
100
93
50
41
105
69
55
161
77
147
29
0
20
40
60
80
100
120
140
204
175 189
160
180
200
220
240
260
280
300
320
340
119
100
93
50
41
105
69
55
27
0
20
40
60
161
77
80
147
100
120
140
204
175 189
160
180
200
220
240
260
280
300
320
340
Page 78 of 103

41
100
69
93
79
133
50
55
105
29
151
120
161
0
20
40
60
80
100
120
140
160
175 189 204

180
200
253
220
281
327
240
260
280
300
320
340
240
260
280
300
320
340
260
280
300
320
340
Hit 1 : Caryophyllene
41
100
69
93
133
79
50
55
107
120
27
147 161
175
20
40
60
80
100
120
140
160
189
180
204
200
220
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.
41
100
69
93
133
79
50
55
107
27
120
148 161
175
20
40
60
80
100
120
140
160
189 204
180
200
220
240
Page 79 of 103

43
100
105
91
50
133
55
147
67
29
115
79
161 176 189
204
253
20
40
60
80
100
120
140
160
180
200
281
220
240
260
280
220
240
260
280
Hit 1 : Thujopsene
119
100
93 105
41
50
55
133
69 81
204
29
0
20
147 161
40
60
80
100
120
140
160
189
175
180
200
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.
41
100
81
91
105
161
55
50
119
67
133 147
189
204
175
0
20
40
60
80
100
120
140
160
180
200
220
240
260
280
Page 80 of 103

118
100
146
89
50
63
39
0
29
20
30
45
40
122
51
50
74 79 86
60
70
80
98 105
133
151 161
175
189
204
90 100 110 120 130 140 150 160 170 180 190 200 210 220
118
100
146
50
90
O
63
26
20
30
39
45
40
51
50
74
60
70
86
80
98
90 100 110 120 130 140 150 160 170 180 190 200 210 220
118
100
146
90
50
63
39
0
26 31
20
30
40
45
51
50
74
60
70
86
80
98
90 100 110 120 130 140 150 160 170 180 190 200 210 220
Page 81 of 103

191
100
135
41
50
55
107
91
77
29
0
206
163
121
149
65
173
220
20
40
60
80
100
120
140
160
180
200
220
253
281
240
260
280
240
260
280
Hit 1 : 3-Ethyl-4,4-dimethyl-2-(2-methylpropenyl)cyclohex-2-enone
191
100
206
177
41
50
55
29
0
20
77
91
60
159
121
69
40
135
107
80
100
120
145
140
O
160
180
200
220
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.
135
100
191
107
43
50
53 65
29
0
150
91
20
40
60
79
80
95
100
163
120
206
123
140
160
177
180
200
220
240
260
280
Page 82 of 103

149
100
50
29
39
0
20
30
40
65
50
50
177
76
93
105
85
60
70
80
121
132
164
194
222
207
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230

149
100
O
O
50
20
29
39
30
40
50
50
76
65
60
70
80
177
93
105
121
132
222
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230

149
100
O
O
50
O
177
29
20
30
39
50
40
50
76
65
57
60
70
80
93
105
121
132
163
O
194
222
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
Page 83 of 103

95
100
43
150
50
55
69
81
107
29
121
135
165
20
40
60
80
100
120
140
160
177 189
180
207
200
222
220
281
240
260
280
240
260
280
Hit 1 : Cedrol
95
100
150
43
50
55
69
81
107
29
HO
121 135
165
59
0
20
40
60
80
100
120
140
160
177 189
180
207
200
222
220
Hit 2 : Epicedrol
95
100
OH
150
50
81
43
55
109
69
121
29
0
20
135
H
165 177
189
40
60
80
100
120
140
160
180
207
200
222
220
240
260
280
Page 84 of 103

83
100
50
41
29
0
20
30
153
55
59 67 74
40
50
60
70
96
80
109
123
137
195
169
226
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240

83
100
O
O
50
41
55
27
0
20
30
40
50
153
59
67 74
60
70
96
80
109
123 135
169 180
O
195 207
226
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
83
100
55
50
OH
41
67
27
0
20
30
40
50
60
70
95
80
109
123
138
156
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Page 85 of 103

59
100
43
83
50
161
55
29
93
67
107
119
135
149
153
175
20
30
40
50
60
70
80
189
204
226
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Hit 1 : Cubenol
100
119
41
161
OH
93
59
105
81
50
204
67
135
179 189
147
175
20
30
40
50
60
70
80
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
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.
59
100
HO
50
149
43
55
67
79
93
108
122
164
189
135
175
20
30
40
50
60
70
80
204
222
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Page 86 of 103

83
100
50
41
55
29
0
20
30
59 67 74
40
50
60
70
95
80
153
109
123 135
161
179 189
207
226
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240

83
100
O
O
50
41
55
27
0
20
30
40
50
153
59
67 74
60
70
96
80
109
123 135
169 180
O
195 207
226
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Hit 2 : 9-Undecenoic acid, 2,6,10-trimethylC14H26O2; MF: 696; RMF: 700; Prob 3.26%; Lib: mainlib; ID: 28039.
69
100
41
HO
55
50
83
97
74
87
0
20
30
40
50
60
70
80
O
109
226
125
138
152
165
180
193
208
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
Page 87 of 103

43
100
50
55
69
81
93
29
0
20
40
60
80
119
107
100
135 148 161

120
140
191 204
173
160
180
200
222
220
264
243
240
260
281
280
Hit 1 : Epiglobulol
43
100
HO
H
69
50
82
109
55
93
161
121
29
133 147
189
204
175
0
20
40
60
80
100
120
140
160
222
180
200
220
240
260
280
Hit 2 : 1H-Benzocyclohepten-7-ol, 2,3,4,4a,5,6,7,8-octahydro-1,1,4a,7-tetramethyl-, cisC15H26O; MF: 815; RMF: 829; Prob 9.12%; CAS: 6892-80-4; Lib: replib; ID: 19977.
151
100
95
41
69
55
81
OH
119
107
50
133
189
29
204
161
222
175
20
40
60
80
100
120
140
160
180
200
220
240
260
280
Page 88 of 103

105
100
91
50
77
32
51
29
20
30
39
65
55
40
50
119
69
60
70
80
135
167
152
175 185
194
212
204
90 100 110 120 130 140 150 160 170 180 190 200 210 220
Hit 1 : Benzyl Benzoate

105
100
91
50
77
51
27
20
30
39
65
122
44
40
50
60
70
80
167
152
194
212
90 100 110 120 130 140 150 160 170 180 190 200 210 220
Hit 2 : Benzyl Benzoate

105
100
91
50
77
51
0
27
20
30
39
40
212
65
152
50
60
70
80
167
194
90 100 110 120 130 140 150 160 170 180 190 200 210 220
Page 89 of 103

43
100
119
50
69
55
81
95 105
161
133
29
0
20
204
175
147
189
222 234
40
60
80
100
120
140
160
180
200
220
249
240
260
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.
204
100
O
O
50
175
119
43
29
0
20
69
55
40
60
81
80
95 105
161
133
189
147
222
100
120
140
160
180
200
220
249
240
260
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.
204
100
O
O
43
50
119
175
161
93 105
69
55
81
133
147
189
60
0
20
40
60
222
80
100
120
140
160
180
200
220
240
260
Page 90 of 103

43
100
60
102
50
73
29
0
20
83
40
60
129
97
80
111
100
143 157 171
120
140
160
185
180
211
199
200
228
270
218
220
240
260
280
Hit 1 : Isopropyl Myristate

43
100
O
60
50
102
29
228
73
85
20
40
60
80
97
111
100
129
143 157 171
120
140
160
185
180
211
199
200
270
220
240
260
280
Hit 2 : Isopropyl Myristate

43
100
102
60
50
228
73
85
29
0
20
40
60
80
97
100
211
129
111
120
185
143 157 171
140
160
180
199
200
255
220
240
260
270
280
Page 91 of 103

243
100
50
213
258
29
0
20
41
57
40
65
60
77
91
80
105
100
115 128
120
143 155
140
160
171
185 198
180
200
228
220
240
260
243
100
O
50
213
41
0
20
40
57
65
60
77
91
80
105
100
115 128 141 155

120
140
160
258
171 185
198
180
200
228
220
240
260
Hit 2 : Cyclopenta[g]-2-benzopyran, 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethylC18H26O; MF: 884; RMF: 895; Prob 18.0%; CAS: 1222-05-5; Lib: mainlib; ID: 138703.
243
100
50
O
213
28
20
41
40
57
60
69 77 84 91
80
105 115 128 141 155

100
120
140
160
171 185 198

180
200
258
228
220
240
260
Page 92 of 103

43
100
243
50
159
57
29
0
20
40
65 77
60
91
80
105
100
115 128 141

120
140
171
160
258
187 201
213 227
180
200
220
282
240
260
280
243
100
43
50
258
29
20
57 65 77
40
60
91
80
105 115
100
128 141
120
140
159 171 185
201
160
200
180
213 227
220
240
260
280
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.
243
100
O
43
50
258
159
0
57 65 77
20
40
60
80
91
105
100
115
128 141
120
140
171
160
187 201
180
213 228
200
220
240
260
280
Page 93 of 103

43
100
50
279
57
29
0
20
40
65
60
77
80
91 103 115 128

100
120
146 160 174

140
160
180
191 202 215

200
294
232 247 262
220
240
260
280
300
43
100
279
50
57
29
0
20
40
65
60
77
80
91 103
100
115
128
294
146 160
174
120
140
160
180
O
232 247 262
191 202 215

200
220
240
260
280
300
43
100
50
O
279
57
29
0
20
40
65
60
77
80
91 103 115 128

100
120
146 160 174

140
160
180
191 202 215

200
220
294
232 247 262

240
260
280
300
Page 94 of 103

55
100
41
98
86
50
69
29
227
112
125
20
40
60
80
100
120
155
140
173
160
187
211
197
180
241 252
200
220
240
270 281
260
280
Hit 1 : Ethylene brassylate

55
100
41
O
98
O
86
50
29
69
112
125
141
0
20
40
60
80
100
120
227
140
155
187
173
160
180
211
197
241 252
200
220
240
260
270
280
Hit 2 : Z-11-Pentadecenol
55
100
69
41
OH
83
50
97
111
124
20
40
60
80
100
120
137 151 166

140
160
208
179 192
180
200
226
220
240
260
280
Page 95 of 103

243
100
41
55
50
91
69 81
121
107
135
29
187
145 159
0
40
60
80
100
120
140
160
180
200
220
318
271
229
20
303
259
207
240
260
280
327 341 355

300
320
340
360
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

243
100
O
50
41
55
91 105 121
69
29
79
303
133
159 173
187
259
201 215
20
40
60
80
100
120
140
160
180
200
229
220
318
271 289
240
260
280
300
320
340
360
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.a

243
100
91
O
50
105
79
303
121
131
145
70
20
40
60
259
80
100
120
140
318
187
159
160
177
180
201 215
200
220
271
240
260
280
300
320
340
360
Page 96 of 103
TGARESULTS
Sample:Designer
Size:24.1320mg
Method:Ramp
Page 97 of 103
File:I:...\dscpanDesigner.001
TGA
RunDate:09Jun201015:52
Instrument:TGAQ500V20.8Build34
100
3.0
2.5
80
84.97%
(20.50mg)
Weight(%)
60
1.5
40
Deriv.Weight(%/C)
2.0
1.0
20
0.5
10.40%
(2.510mg)
4.123%
(0.9949mg)
0
0
50
100
150
200
Temperature(C)
250
300
350
0.0
400
UniversalV4.5ATAInstruments
Sample:Designer
Size:11.4910mg
Method:Ramp
Page 98 of 103
File:I:...\dscpanDesigner.002
TGA
100
2.5
80
2.0
1.5
40
1.0
Weight(%)
60
Deriv.Weight(%/C)
61.87%
(7.109mg)
29.91%
(3.437mg)
20
0.5
7.100%
(0.8158mg)
0
0
50
100
150
200
Temperature(C)
250
300
350
0.0
400
Sample:Imitation
Size:59.6190mg
Method:Ramp
Page 99 of 103
File:I:...\manualImitation.001
TGA
100
2.5
80
2.0
60
1.5
Weight(%)
93.82%
(55.93mg)
40
1.0
20
0.5
Deriv.Weight(%/C)
5.333%
(3.179mg)
0
0
50
100
150
200
Temperature(C)
250
300
350
0.0
400
Sample:Imitation
Size:14.2320mg
Method:Ramp
Page 100 of 103
File:I:...\dscpanImitation.002
TGA
100
80
60
Weight(%)
93.83%
(13.35mg)
40
20
Deriv.Weight(%/C)
5.799%
(0.8254mg)
0
0
50
100
150
200
Temperature(C)
250
300
350
0
400
Page 101 of 103
GC-FIDRESULTS
Page 102 of 103
File
:
Operator
:
Acquired
:
Instrument :
Sample Name:
Misc Info :
Vial Number:
C:\HPCHEM\1\DATA\2010\JOB2010\EXPDEF\GC-FID DATA\Designer.D
KV
8 Jun 2010 11:06
using AcqMethod JORDIGEL.M
HP5890
Designer Perfume
10
Designer.D\FID1A
Response_
4400000
4200000
View Mode: Integration

4000000
3800000
3600000
3400000
3200000
3000000
2800000
2600000
2400000
2200000
2000000
1800000
1600000
1400000
1200000
1000000
800000
600000
400000
200000
Time
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
Page 103 of 103
File
:
Operator
:
Acquired
:
Instrument :
Sample Name:
Misc Info :
Vial Number:
C:\HPCHEM\1\DATA\2010\JOB2010\EXPDEF\GC-FID DATA\Imitation.D
KV
8 Jun 2010 13:09
using AcqMethod JORDIGEL.M
HP5890
Imitation Perfume
11
Imitation.D\FID1A
Response_
4800000
4600000
View Mode: Integration

4400000
4200000
4000000
3800000
3600000
3400000
3200000
3000000
2800000
2600000
2400000
2200000
2000000
1800000
1600000
1400000
1200000
1000000
800000
600000
400000
200000
Time
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

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Jordi Labs Confidential

WEB: www.jordiflp.com | EM:

June 30, 2010

Individual Test Results

* X indicates that a particular compound was detected in the sample.

Figure I Overlay of TGA thermograms.

Figure II Overlay of GC-FID chromatograms in the solvent region.

Figure III Overlay of GC-FID chromatograms in the fragrance region.

Pages 10-95 DMS Data

** Search Report Page 1 of 1 **

Hit 1 : Ethyl alcohol

Hit 2 : Ethyl alcohol

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Hit 1 : 2-Butenoic acid, 3-methyl-, 2-methylpropyl ester

Hit 2 : 3-Methyl-2-butenoic acid, heptyl ester

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Hit 1 : Acetic acid, phenylmethyl ester

Hit 2 : Acetic acid, phenylmethyl ester

** Search Report Page 1 of 1 **

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Hit 1 : 1,6-Octadien-3-ol, 3,7-dimethyl-, 2-aminobenzoate

Hit 2 : 1,6-Octadien-3-ol, 3,7-dimethyl-, acetate

** Search Report Page 1 of 1 **

123 137 152

109 123 137

123 137 152

** Search Report Page 1 of 1 **

Hit 2 : 6-Octen-1-ol, 3,7-dimethyl-, acetate

** Search Report Page 1 of 1 **

175 189 204

** Search Report Page 1 of 1 **

147 154 161

Hit 1 : 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate

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Hit 1 : Diethyl Phthalate

Hit 2 : Diethyl Phthalate

** Search Report Page 1 of 1 **

Hit 1 : Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester

** Search Report Page 1 of 1 **

Hit 1 : Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester

** Search Report Page 1 of 1 **

179 191 204

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177 189 200

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159 173 187 202

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