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ION TRAP MASS SPECTRA OF COMPOUNDS
Appendix III
ION TRAP MASS SPECTRA OF COMPOUNDS
Part B. Appendices
30
ABIETAL CAS# 6704-50-3 MF C20 H30 O FW 286 DB5-3296 CN 1-Phenanthrenecarboxaldehyde, 1,2,3,4,4a,4b, 5,6,10,10a-decahydro-l,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]- (9CI) SYNONYMS Abietaldehyde. Abietinal. Podocarpa-
7,13-dien-15-al,
13-isopropyl-.
7,13-Abietadien-18-al.
131
100'/
187
41
HC=0
INI 105
9
55 67 7,9 Í
m
58
117
255
159
íwwl ψτΓπ
100
286
243
145
150
I '] ' I1 I ' I ' I
200
271
TTT
250
300
ABIETATRIENE CAS# 1 9 4 0 7 - 2 8 - 4 MF C20 H30 FW 270 DB5-2841 CN P h e n a n t h r e n e , 1 , 2 , 3 , 4 , 4 a , 9 , 1 0 , 1 0 a - o c t a h y d r o 1,l,4a-trimethyl-7-(1-methylethyl), (4aS-trans)(9CI) SYNONYMS P o d o c a r p a - 8 , l l , 1 3 - t r i e n e , 1 3 - i s o p r o p y l - . Abietatriene,-ar. Abieta-8,ll,13-triene. Dehydroabietane.
IW,
255
173
41
159 INI
69
185
55
4
117129143 819,1
270
199213
105
| |'»p'''|"i |"|'|Ί Ί Γ"| l'"|"i ιΊ ι I I , i , i I i , I , i"I I I I I I I
50
100
150
vrn
250
31
Appendix III. Ion Trap Mass Spectra
ABIETOL CAS# 666-84-2 MF C20 H32 O FW 288 DB5-3447 CN 1-Phenanthrenemethanol, 1,2,3,4,4a,5,6,10,10a-decahydro1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta., 4b.alpha.,10a.alpha.)]- (9CI) SYNONYMS Abietinol. Abietyl alcohol. Podocarpa7,13-dien-15-ol, 13-isopropyl-.
109'/
288 105
INI
91
CH20H
131
55 7.9
117 I 143
67
255
185
227 24.
199
159
273
u
213
1
I ' 1 ' T ' P I ' f ' T H ™ ' l'y ■ I ' f ' I Π ' | ' I ' I 'I ' f ' | H ' I ' I '
5Θ
108
150
208
250
300
ACETOPHENONE CAS# 98-86-2 MF C8 H8 0 FW 120 DB5-0551 CN Ethanone, 1-phenyl- (9CI) SYNONYMS Acetylbenzene. Benzoyl methide. Hypnone. Methyl phenyl ketone. Phenyl methyl ketone. 1-Phenylethanone.
77
100X
105 INI 43 62 i—r""i—TT
40
60
74
89
121
100
T" 120
Part B. Appendices
32
ACETOXYELEMOL <8-ALPHA-> CAS# 4 1 3 7 0 - 5 7 - 4 MF C17 H28 03 FW 280 DB5-2306 CN C y c l o h e x a n e m e t h a n o l , 2 - ( a c e t y l o x y ) - 4 - e t h e n y l .alpha.,.alpha.,4-trimethyl-5-(l-inethylethenyl)-, [1S-(1.alpha.,2.beta.,4.beta.,5.alpha.)](9CI) SYNONYMS A c e t a t e I I .
0X43 CHjCO,,,^
INI
59
79
91 185. 119
Λ ,ιΙ,ΙΙΙ, 133
I "2
187 285
I1 | ' I ' I 'I Ί ' | ' I ' I ' I 'Ί Ί ' P I ' I ' I ' I ' I 'I ' I ' I ' I ' I ' I ' I ' I ' I
100
50
150
200
250
300
ACORADIENE CAS# 24048-44-0 MF C15 H24 FW 204 DB5-1551 CN Spiro[4.5]dec-7-ene, l,8-dimethyl-4-(l-methylethenyl)-, [1R-(1.alpha.,4.beta.,5.beta.)]- (9CI) SYNONYMS alpha Acoradiene.
119
im 93 105
^ ^
67
79
147
55
40
UiU 60
133
161
204 189
180
I ' |_l_' I
120 140 160 188 200
T
220
Appendix III. Ion Trap Mass Spectra
33
ALLYL BUTYRATE CAS# 2051-78-7 MF C7 H12 02 FW 128 DB5-0247 CN Butanoic acid, 2-propenyl ester (9CI) SYNONYMS Butyric acid, allyl ester. Propenyl butanoate, 2-
im
41
CH 2 =CHCH 2 -0-C-CH 2 CH 2 CH 3
71
INI
57 I I 4 Í 64 48
Ί
ÍB
89
1
129
100
r
188
128
148
ALLYL TIGLATE CAS# 7493-71-2 MF C8 H12 02 FW 140 DB5-0465 CN 2-Butenoic acid, 2-methyl-, 2-propenyl ester, (E)- (9CI) SYNONYMS Tiglic acid, allyl ester. Allyl trans-2-methyl2-butenoate.
55
188/.
^0CH2CH=CH2
83
INI 41 95 iULill
48
LL
£8
Ulli-
125 111
Ί ''i ' I 188 128
148 148
Part B. Appendices
34
ANDRO ENCECALINOL CAS# 62458-61-1 MF C14 H16 02 FW 216 DB5-2054 CN 2H-l-Benzopyran/ 6-ethenyl-7-methoxy-2,2-dimethyl(9CI) SYNONYMS Anhydro encecalinol. Vinyl-7-methoxy-2,2-dimethyl chromene (6-).
188·/
281
~XX>
CH2=CH
INT.
185 43 51 63
1.1, , 1 . . , . . J.I .i 1 · | ' 1' | 'i
40
60
1
21 6
g » Ψ T ΐ If ? »3 i ,
1 , , L | | ,■'■'■■, ' i ' |■''■i' 1, '■ -,| ' '''i'· T ,' |,·■ 'i ,1 .' »!■.| ', *i■ ' · ,| ■'" i. '. · | *-r-]-+
■ ■■■Mi
80
100 120 140 1(0 180 200
Ί
220
ÄHETHOLE CAS# 25679-28-1 MF CIO H12 O FW 148 DB5-1007 CN Benzene, l-methoxy-4-(l-propenyl)-, (Z)- (9CI) SYNONYMS Anisóle, p-propenyl-, (Z)-. (p-Methoxyphenyl) propene, cis-1-. cis-p-Methoxy-.beta.-methylstyrene. Anethole, cis-p-. Anethole, (Z-)-. (Z)-l-(4-Methoxyphenyl)propene. cis-4-(l-Propenyl)anisóle.
148
1G0X
INI 77
51 41
-f40
91
105 1 7 121
55 «3
133
4k 60
100
120
140
ττ
160
35
Appendix III. Ion Trap Mass Spectra
ANETHOLE CAS# 4180-23-8 MF CÍO H12 O FW 148 DB5-1094 CN Benzene, l-methoxy-4-(l-propenyl)-, (E)- (9CI) SYNONYMS Anisóle, p-propenyl-, (E)- . trans-1(p-Methoxyphenyl)propene. trans-p-Methoxy.beta.-methylstyrene. Anethole, (E)-. Anethole, trans-p(E )-l-(4-Methoxyphenyl)propene. trans-4-(1-Propenyl)anisóle. trans-1-p-Anisylpropene.
180/
148
INT 77
51 41
105 1 7 121
91
'55 6,3 Jjl
133
I , i.ll
100
60
120
140
160
ANIS ALDEHYDE CAS# 123-11-5 MF C8 H8 02 FW 136 DB5-1009 CN Benzaldehyde, 4-methoxy- (9CI) SYNONYMS Anisic aldehyde. Crategine. 4-Methoxybenzaldehyde. p-Methoxybenzaldehyde. p-Anisaldehyde. Aubépine. Anisic aldehyde, p-. Anisaldehyde, 4-. Formylanisole, p-. Obepin.
135
m·/,
HC=0
77 INI 63 44 40
60
92 107
Γ^-τ
1
ι '" i » i ' . , 100 120 140
36
Part B. Appendices
ANISÓLE CAS# 100-66-3 MF C7 H8 0 FW 108 DB5-0289 CN Benzene, methoxy- (9CI) Phenyl methyl SYNONYMS Methoxybenzene. Methyl phenyl ether. ether. Phenoxymethane.
100Z
1 OCH3
65
INI
78
51
63 93
74 40
12Θ
68
ANISOLE CAS# 104-93-8 MF C8 H10 O FW 122 DB5-0459 CN Benzene, 1-methoxy-4-methyl(9CI) SYNONYMS Cresol methyl ether, p-. Methoxytoluene, p-. Methoxytoluene, 4-. Methylanisole, p-. Methyl p-tolyl ether. Tolyl methyl ether, p-. Methylanisole,4-. Methoxy-4-methylbenzene, 1-. Methyl p-methylphenyl ether.
1Ö0'/
ιί
Y
|
1
1
CH 3
INT
91
51
63 1 1
40
122
0CH 3
7'1
1
I
1 ,1 H •
1
60
It17
1 |
i.ll Lb 4"-Ί
80
1
h li Τ
1
I
100
1
I
~1
'
A^1, m
1
Appendix III. Ion Trap Mass Spectra
37
ANISYL ACETATE CAS# 1331-83-5 MF CÍO H12 03 FW 180 DB5-1436 CN Benzenemethanol, ar-methoxy-, acetate (9CI) SYNONYMS Benzyl alcohol, ar-methoxy-, acetate.
121 CHjOAc
INI
43
77 9.1
51 43
188 189
63
-ß
60
16Θ
120 148 160
188
ANTHRANILATE CAS# 87-25-2 MF C9 Hll N 02 FW 165 DB5-1423 CN Benzoic acid, 2-amino-, ethyl ester (9CI) SYNONYMS Anthranilic acid, ethyl ester. Ethyl o-aminobenzoate. Ethyl 2-aminobenzoate. (Ethoxycarbonyl)aniline, o-. Carboethoxyaniline, 2-.
119
1ÖÖZ
C-0CH2CH3
165 INT
92 65 43 52 49
74
r^r^T
69
137 '
" I I I I I "
129
'
i 'I
' i ' i '■■ i ' i
140
169 180
NH2
Part B. Appendices
38
APIOLE CAS# 523-80-8 MF C12 H14 04 FW 222 DB5-2065 CN 1,3-Benzodioxole, 4,7-dimethoxy-5-(2-propenyl)- (9CI) SYNONYMS Parsley camphor. Benezene, l-allyl-2,5-dimethoxy3,4-(methylenedixoy)-. Parsley apiole. Apioline. 5-Allyl-4,7-dimethoxy-l,3-benzodioxole. Petersilienapiol.
222
100X ocH 3
H2C=CHCH2
149 INI 77
65
44 5.1
68
106
121
100
120
207
177
134
ΙΆ
JlUUlUI
4Q
%
191
163
140
^τ
160
180
I '
I'M
200 220
AROMADENDRENE CAS# 4 8 9 - 3 9 - 4 MF C15 H24 FW 204 DB5-1491 CN l H - C y c l o p r o p [ e ] a z u l e n e , d e c a h y d r o - l , l , 7 - t r i r a e t h y l 4-methylene-, [laR-(la.alpha.,4a.alpha., 7.alpha.,7a.beta.,7b.alpha.)](9CI) SYNONYMS None known.
100-/ 4.
91 79
INI
67
105 133
55
161 147
40
60n
7
I | Ί
I ' | 'Ί 'Ι Ί 100 120 140
175
189
204
' | ' I ' | ' I ' | ' I ' | 160 180 200 220
Appendix III. Ion Trap Mass Spectra
39
AROMADENDRENE CAS# 25246-27-9 MF C15 H24 FW 204 DB5-1546 CN lH-Cycloprop[e]azulene, decahydro-1,1, 7-trimethyl4-méthylène-, [laR-(la.alpha.,4a.beta., 7.alpha.,7a.beta.,7b.alpha.)](9CI) SYNONYMS A l l o a r o m a d e n d r e n e .
1087. 4:
91 79
185
67
INI
133
55
161 147
189 ψ ' I""1 I""1 | '"I ■ I ■ P I H ' | ' I ' | ' I ' I ' I ' I ' I ' I ' I
4β
6Θ
80
100 120 140 160 188 200
ARTEMISEOLE CAS# 60485-46-3 MF CÍO H16 0 FW 152 DB5-0380 CN 3-Oxabicyclo[3.1.0]hexane, 6-ethenyl-l,4,4-trimethyl-, [1R-(1.alpha.,5.alpha.,6.alpha.)]- (9CI) SYNONYMS Arthole.
43 ^"«γ
67 '?
95
INI 137
55
40
ΊΓ 60
189
80
1851 123 188-H- 128
148
40
Part B. Appendice
ARTEMISIA ALCOHOL· CAS* 57590-19-9 MF CIO H18 O FW 154 DB5-0594 CN l,5-Heptadien-4-ol, 3,3,6-trimethyl-, (.+-.)- (9CI) SYNONYMS None known.
85
18ß'/
41 INI
55 40
67
137
95
T^-r
6Θ
120
i ·' I ' i ' I
140
169
ARTEMISIA KETONE CAS# 546-49-6 MF CIO H16 O FW 152 DB5-0545 CN l,5-Heptadien-4-one, 3,3,6-trimethyl- (9CI) SYNONYMS 2,5,5-Trimethyl-2,6-heptadien-4-one. Isoartemisia ketone.
83
100'/
INI 55 41 69 40
60
91 I V 100
120
140
160
Appendix III. Ion Trap Mass Spectra
41
ARTEMISYL ACETATE CAS# 3465-88-1 MF C12 H20 02 FW 196 DB5-0810 CN l,5-Heptadien-4-ol, 3,3,6-trimethyl-, acetate, (S)- (9CI) SYNONYMS .beta.-Artemisia acetate.
8!5
100·/
0 I CCH,
INI 43
127
53 67 9 Í, 185 1?1 137 ¡hAj. LJJ |''"I ' | ' Ί ' I ' 1 ' | ■ I ' I 1^7 68
188
88
128
148
168
188
288 228
ASARONE CAS# 2883-98-9 MF C12 H16 03 FW 208 DB5-2063 CN Benzene, l,2,4-trimethoxy-5-(l-propenyl)-, (E)- (9CI) SYNONYMS trans-Asarone. Asarum camphor. Asarone. trans-Isoasarone. Asarone, (E-).
208
OCHj CH 3 0
0CH 3
H
193
INI 44
69 77
91
137 165
159
53
177 11
48
60
165
100
1 ' 1 I' Ί'1"Γ ΊI
I "'
I
I "Ί II 'I I"I ' I I I ' I I I '' I I I
120 148 160 180 200
220
42
Part B. Appendice
ASARONE CAS# 5273-86-9 MF C12 H16 03 FW 208 DB5-1932 CN Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (Z)- (9CI) SYNONYMS .beta.-Asarone, eis-. Isoasarone, eis-. Asarone, eis-. Asarone, (Z).
1087,
208
0CH 3 CH 3 0
0CH 3
H
INI 193
165 41 51
69 79 91
Ι,ιΜΐι I, .i |i-ii |"Ί |»i |"Ί"|"Ι"Ί
48
68
Mill,
| ,i I.IIII, Ί
88
185
137 119
177
158
,i Hill b ui"'f l · ι [""I1 | l"|'1,1 ,ι |""ι |"Ψ"'| ■Ι"|""ι |'"Ψ"| | ι""[ ι |
, ililllil,
188 128 148 168 188 288
228
AZULENE CAS# 275-51-4 MP CIO H8 FW 128 DB5-1140 CN Azulene (9CI) SYNONYMS Bicyclo[5.3.0]decapentaene. Cyclopentacyclohepter
128
INI 182 53
48
63
60
^—T
ULs. I ' ''
100
120
i
'I
148
Appendix III. Ion Trap Mass Spectra
43
BENZALDEHYDE CAS# 100-52-7 MF C7 H6 O FW 106 DB5-0353 CN Benzaldehyde (9CI) SYNONYMS Benzenecarbonal. Benzenecarboxaldehyde. Benzoic aldehyde. Phenylmethanal. Artificial Almond Oil.
100'/
165 77 51
INI 44 41
74
55 Í3 I,ni,,
48
92
(0
i
160
'I
120
BENZENE ACETALDEHYDE CAS# 122-78-1 MF C8 H8 O FW 120 DB5-0505 CN Benzeneacetaldehyde (9CI) SYNONYMS Acetaldehyde, phenyl-. Phenylacetaldehyde. Phenylacetic aldehyde. Tolualdehyde, .alpha.-. Toluic aldehyde, .alpha.-. Phenylethanal. Phenylacetaldehyde, .alpha.-
106'/.
9
HC= 0
I
I
1 CHj
u
i
INI.
i5
i
'
41
1 '
40
51 ■II" , Ί
ι
1''
_ρ 66
'
74
' I
1
111, 162
1 ■"-i
[—ι
120 r
l Ί
126
l
|
44
Part B. Appendic
BENZENE ACETIC ACID, ETHYL ESTER CAS# 101-97-3 MF CÍO H12 02 FW 164 DB5-0989 CN Benzeneacetic acid, ethyl ester (9CI) SYNONYMS Ethyl phenylacetate. Ethyl .alpha.-toluate. .alpha.-Toluic acid ethyl ester. Ethyl benzeneacetate. Ethyl phenacetate. Ethyl 2-phenylethanoate. Phenylacet acid ethyl ester, 2-.
91 0 *C—0CH 2 CH 3
I
CH,
INI ¿5 43 5,1
77
ψ
68
16Θ
117
120
164
136 140
160
BENZENE ACETIC ACID, METHYL ESTER CAS# 101-41-7 MF C9 H10 02 FW 150 DB5-0818 CN Benzeneacetic acid, methyl ester (9CI) SYNONYMS Acetic acid, phenyl-, methyl ester. Methyl pheny acetate. Methyl .alpha.-toluate. Phenylacetic acid meth; ester. Methyl benzeneacetate. Methyl 2-phenylethanoate.
91
100X
0 s C—0CH3
|
ό CH2 1
INI.
150
65
,, y,. 1-. ■i
77
1 ' i ' Ί ' | '1 i ' 1
40
60
4t ^τ
105 1
T ^
100
118
l
1.
' 1 ' ■ · 1 ■ 1 _1T ~ 1
120
140
160
45
Appendix III. Ion Trap Mass Spectra
BENZYL ACETATE CAS# 140-11-4 MF C9 H10 02 FW 150 DB5-0782 CN Acetic acid, phenylmethyl ester (9CI) SYNONYMS Benzyl ethanoate. Acetic acid, benzyl ester. Acetoxytoluene, .alpha.-. (Acetoxymethyl)benzene.
91
1ΘΘ'/ 43
198 79 51
65
73 40
150
128 136
100
60
120
140
160
BENZYL ALCOHOL CAS# 100-51-6 MF C7 H8 O FW 108 DB5-0484 CN Benzenemethanol (9CI) SYNONYMS Benzenecarbinol. Phenylcarbinol. Phenylmethanol. Phenylmethyl alcohol. Toluenol, .alpha.-. (Hydroxymethyl)benzene. Hydroxytoluene, .alpha.-.
91
79 INI
108
77 51
40
I I I I I
I
89
65
53
I
11i| iiiii111IIiiiiiiiiI| 1
50
60
70
i i i i | i i i I
80
I I I i | i i i i i i i i i I I I I Ii
90
100 110
Part B. Appendice
46
BENZYL BENZOATE CAS# 120-51-4 MF C14 H12 02 FW 212 DB5-2245 CN Benzoic acid, phenylmethyl ester (9CI) SYNONYMS Benzoic acid, benzyl ester. Ascabin. Ascabiol. Benylate. Benzyl benzenecarboxylate. Benzylets. Benzyl phenylformate. Colebenz. Novoscabin. Peruscabin. Venzc nate. Vanzoate. Scobenol. Scabagen. Scabanca. Scabide Scabiozon.
lí15
100'/
Q
C-O-CHj—ff
^=*
1
rïi U
91
\
INI. 77
51 65
41
i ' 1'I
49
i
! 4
î
..li . . Il
(β
Hp-V
LÀ 1,
yn 60
, i li
152 ,1
1.
1
1.
'Γ '' 1 160188 200 220
1 ' | ' 1 ' | ' i · | ' i ■ | ' i
109 120 140
919
BENZYL BÜTYRATE CAS# 103-37-7 MF Cil H14 02 FW 178 DB5-1251 CN Butanoic acid, phenylmethyl ester (9CI) SYNONYMS Butyric acid, benzyl ester. Benzyl n-butanoate. Benzyl butanoate.
91
109/.
^0CH2
108
-O
INI 43 51 55 40
65
60
71 .7.9
178
100
12g
140
160
188
47
Appendix III. Ion Trap Mass Spectra
BENZYL FORMATE CAS# 104-57-4 MF C8 H8 02 FW 136 DB5-0577 CN Formic acid, phenylmethyl ester (9CI) SYNONYMS Benzyl methanoate. Benzyl alcohol, formate. Formic acid, benzyl ester.
loo/:
91
INI
44 4Q
65
51
103
79
128
60
T
190
120
136 140
BENZYL TIGLATE CAS# 37526-88-8 MF C12 H14 02 FW 190 DB5-1635 CN 2-Butenoic acid, 2-methyl-, phenylmethyl ester, (E)- (9CI) SYNONYMS Tiglic acid benzyl ester.
91
my,
0
^Y^OCH2HQ>
INI. 55
83
65
rrfJ l y J l 40
60
77
l·15
172
157 , 1 9 0 4'■ii'," .Λ.,ί "'Ι ' 1 ' 1 100 120 140 160 180 200 i
107 117 129
'
Part B. Appendices
48
BERGAMOTENE <[Z]-ALPHA-CIS-> CAS# 6 4 7 2 7 - 4 3 - 1 MF C15 H24 FW 204 DB5-1434 CN B i c y c l o [ 3 . 1 . 1 ] h e p t - 2 - e n e , 2 , 6 - d i m e t h y l - 6 - ( 4 - m e t h y l 3-pentenyl)-, (1.alpha.,5.alpha.,6.beta.)-(.+-.)(9CI) SYNONYMS None known.
41
93
119
55
69"
165 133
b 4β
6Θ
120
14?
τ^Τ
14Θ
If
189 204
I' ' I ' | ' I ' | ' I ' I
160
180
200
220
BERGAMOTENE <[Z]-ALPHA-TRANS-> CAS# 13474-59-4 MF C15 H24 FW 204 DB5-1485 CN Bicyclo[3.1.1]hept-2-ene, 2,6-dimethyl-6-(4-methyl3-pentenyl)-, [1S-(1.alpha.,5.alpha.,6.alpha.)] (9CI) SYNONYMS 2-Norpinene, 2,6-dimethyl-6-(4-methyl-3-pentenyl) · trans-(-)-.
100'/ 4.
93
INI 55
i l τη-τ 40
69
119
79
105 133
60
80
I ' I ' I"' I "' I Ί
100
120
140
161
189 204
' [' ' I ' I ' I ' I '
160
180
200
49
Appendix III. Ion Trap Mass Spectra
BERGAMOTOL <[Z]-ALPHA-TRANS-> CAS# 88034-74-6 MF C15 H24 O FW 220 DB5-2097 CN 2-Penten-l-ol, 5-(2,6-dimethylbicyclo[3.1.1] hept-2-en-6-yl)-2-methyl-, [1S-[1.alpha.,5.alpha.,6.alpha.(Z)]]- (9CI) SYNONYMS None known.
100/
93 119
43 INI 55
79
185
67
132 145
4β
173 187 202 4¡¡ . ''"I ' | ' ' ' Γ ' ' I
68
80
100 120 140 160 180
200
BERGAMOTOL ACETATE <[Z]-ALPHA-TRANS-> CAS# 87978-33-4 MF C17 H26 02 FW 262 DB5-2327 CN 2-Penten-l-ol, 5-(2,6-dimethylbicyclo [3.1.l]hept-2-en-6-yl)-2-methyl-, acetate, [1S-[1.alpha.,5.alpha.,6.alpha.(Z)]]- (9CI) SYNONYMS None known.
m/, 43
INI
93 55 67
M
79
105 132 145 159
IJUU
^202
l"'i |MI 1 η i'fi ft ι'η if 1 fi 11'| 1 '/1 i 1 1 i'| 1 |Ί 1 ■ 11 11 1 1 1 1 11 1 1 1 111 1
50
150
200
250
300
50
Part B. Appendices
BEYERENE CAS# 3564-54-3 MF C20 H32 FW 272 DB5-2587 CN 17-Norkaur-15-ene, 13-methyl-, (8.beta.,13.beta.)- (9CI) SYNONYMS Stachene. Hibaene. ent-Beyer-15-ene. ent-Beyerene.
108X41
91105 INI
55
134
75 67
272 257
148
1
50
ψ 201216229
■ i , i il i ' i ' I ' i ' | ' i ' I ' i ' I r| ' T ' Γ 1 I ' I ' | ' I ' I ' I ' I ' | 'I ' I
100
150
200
250
BISABOLENE CAS# 495-61-4 MF C15 H24 FW 204 DB5-1667 CN Cyclohexene, l-methyl-4-(5-methyl-lmethylene-4-hexenyl)-, (S)- (9CI) SYNONYMS 1,5-Heptadiene, 6-methyl-2-(4-methyl-
3-cyclohexen-l-yl)-, MY, 4
{9
93
1
INT.
(S)-(-)-.
79 5
10^
1. 9
133 Ψ 204 1 ,, t, 147 176 1 8 9 i, i 1 i , l ' l' ill II i, ,1. M " i 1, 1 1 1 |«l» I ' | ' 1 ' ' 1 1" i i "1 i i i i 1" i i i i , ι , ι 1 ι , | 1100 |'lΊ i "120 140 160 180 200 220 40 60 IN,
|M
Appendix III. Ion Trap Mass Spectra
51
BISABOLENE CAS# 13062-00-5 MF C15 H24 FW 204 DB5-1681 CN Cyclohexene, 4-(l,5-dimethyl-4-hexenyl)-l-methyl-, (Z) (9CI) SYNONYMS 2-Heptene, 2-methyl-6(4-methyl-3-cyclohexen-l-ylidene)-, (Z). .gamma.-Bisabolene, Ζ-.
93 107 119 INI
79 55
69
134
189
I -μ ' | ' I ' | Π ' f ' I ' I ' Ί '
Jim,
40
284
147 161
60
120
148 160 180 200
228
BISABOLENE CAS# 5 3 5 8 5 - 1 3 - 0 MF C15 H24 FW 204 DB5-1721 CN C y c l o h e x e n e , 4 - ( l , 5 - d i m e t h y l - 4 - h e x e n y l i d e n e ) - 1 - m e t h y l - , (9CI) SYNONYMS . g a m m a . - B i s a b o l e n e , E - .
93 187
41
INT
79
119
55 69
135 ■41
40
60
120
148
204
161
I ' | ' I ' I" ' I ' I ' I ' I "' I ' I
148
168
188
280
220
(E)
52
Part B. Appendices
BISABOLOL CAS# 15352-77-9 MF C15 H26 O FW 222 DB5-2045 CN 3-Cyclohexen-l-ol, l-(l,5-<3imethyl-4-hexenyl)-4-methyl, [S-(R*,R*)](9CI) SYNONYMS None known.
K 41
67
93
55
INI
113 185 48
1
rn60
80
100
134
161
| ' I ' I ' I ' I ' I ' I ' I
120
140
160
204
189 180
200 228
BISABOLOL CAS# 78148-59-1 MF C15 H26 O FW 222 DB5-2079 CN 3-Cyclohexene-l-methanol,.alpha.,4-dimethyl-.alpha.(4-methyl-3-pentenyl)-, [R-(R*,S*)]- (9CI) SYNONYMS None known.
198'/ 43
INT
109 Φ
69 55
93 134 148
40
60
80
T
284
161 T
189
108 128 148 160 180 200
228
53
Appendix III. Ion Trap Mass Spectra
BORNEOL CAS# 507-70-0 MF CÍO H18 O FW 154 DB5-0789 CN Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, endo- (9CI) SYNONYMS Camphol. endo-Borneol. endo-2-Hydroxy-l,7,7trimethylnorbornane.
95
Φ
^0H
INT 41
67 55 ■i I.I.I
81 il, , l.l.lln, Jill
118 121 136
^τ-π168
uML
L
• i ·
128
di-,
148
168
188
BORNYL ACETATE CAS# 76-49-3 MF C12 H20 02 FW 196 DB5-1099 CN Bicyclo[2.2.l]heptan-2-ol, 1,7,7-trimethyl-, acetate, endo- (9CI) SYNONYMS Bornyl acetic ether. Borneol, acetate. Bornyl ethanoate.
mv, 43 ^s^OCCH,
95 INI 121 136
67 55 I 8 8 I ,il
48
68
154
1 "n | '"'I' ' I" I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' 188 128 148 168 188 288 228
-
Part B . Appendices
54
BORNYL ANGELATE CAS# 85758-37-8 MF C15 H24 02 FW 236 DB5-1793 CN 2-Butenoic acid, 2-methyl-, 1,7,7-trimethylbicyclo [2.2.1]hept-2-yl ester, [1.alpha.,2.beta.(Z),4.alpha.](9CI) SYNONYMS None known.
Í0QX
83 55
INI
&
41
I 0-CC-CHCH 3 I CH,
109
t
136
93
67
121
236
I Π ' P Π |'I'P I'I'I'I'I'I'I' I'I' I'I' I
50
100
158
208
BOURBONENE CAS# 5208-59-3 MF C15 H24 FW 204 DB5-1355 CN Cyclobuta[l,2:3,4]dicyclopentene, decahydro-3a-methyl6-methylene-l-(l-methylethyl)-, [IS-(1.alpha.,3a.alpha., 3b.beta.,6a.beta.,6b.alpha.)](9CI) SYNONYMS C y c l o b u t a [ l , 2 : 3 , 4 ] d i c y c l o p e n t e n e , 1 , 2 , 3 , 3 a , 3 b . b e t a . 4,5,6,6a.beta.,6b.alpha.-decahydro-1.alpha.-isopropyl3a.alpha.-methyl-6-methylene-.
81
123
INI 41
91
165
S? 65 1
I ' I n '"
40
60
161
80
1
ti
i
Π | '" I ' I
100
120
133
284
Γ' | ' I ' | ' I ' | ' I ' | '
140
160
180 208
Appendix III. Ion Trap Mass Spectra
55
BUTYL ACETATE < l - > CAS# 1 2 3 - 8 6 - 4 MF C6 H12 02 CN A c e t i c a c i d , b u t y l e s t e r (9CI) SYNONYMS B u t y l e t h a n o a t e .
108/,
FW 116
DB5-0180
43 CHjCOOCH 2 (CH 2 ) 2 CH 3
INT 41
56 61
48
73
117
87
68
128
BUTYL N-HEXANOATE CAS# 626-82-4 MF CÍO H20 02 FW 172 CN Hexanoic acid, butyl ester (9CI) SYNONYMS Butyl caproate.
DB5-0849
180/. CH3(CH 2 ) 3 -0-C(CH 2 ) 4 CH 3
56
117 99 68
71 87
81 68
187 188 128
1
148
i ' ■
168
T""1-
56
Part B. Appendices
BUTYLATED HYDROXYTOLUENE CAS# 128-37-0 MF C15 H24 O FW 220 DB5-1674 CN Phenol, 2,6-bis(l,1-dimethylethyl)-4-methyl(9CI) SYNONYMS 2,6-Di-tert-butyl-p-cresol. 2,6-Di-tert-butylp-methylphenol. 4-Hydroxy-3, 5-di-tert-butyltoluene. I o n o l . 4-Methyl-2,6-di-tert-butylphenol.
285
100·/
57
177
145
41 91 105
77 I .' ai ' I ' 40 68
100
121 133 120
.
161 1
140 160
228
189
' I 'Ί ' I '
200
220
CADALENE
CAS# 483-78-3 MF C15 H18 FW 198 DB5-2050 CN Naphthalene, l,6-dimethyl-4-(l-methylethyl)- (9CI) SYNONYMS Napthalene, 4-isopropyl-l,6-dimethyl-. Cadalin.
183
100'/
INI
168
198
153 83
41 51 63 1
Llr
| ' Γ ' i'"' i
40
60
r
|
81
lllinlll
102
115 128 141
| ' I ' | ' I ' I ' I
.80
120
140
I 'I ' I
160
I
I '
180 208
Appendix III. Ion Trap Mass Spectra
57
CADINENE CAS# 24406-05-1 MF C15 H24 FW 204 DB5-1519 CN Naphthalene, 1,2,4a,5,6,8a-hexahydro-4,7-dimethyll-(l-methylethyl)-, [IS-(1.alpha.,4a.beta.,8a.alpha.)](9CI) SYNONYMS C a d i n a - 4 , 9 - d i e n e , ( - ) - .
100'/
161
105
INI 81
119
91
204
55
T 40
133
w* 65
120
60
147
140
169
180
' ' I ' ' 'I
200
220
CADINENE
CAS# 4 8 3 - 7 6 - 1 MF C15 H24 FW 204 DB5-1700 CN N a p h t h a l e n e , 1,2,3,5,6,8a-hexahydro-4,7-dimethyll-(l-methylethyl)-, (lS-cis)(9CI) SYNONYMS C a d i n a - 1 ( 1 0 ) , 4 - d i e n e .
119
100'/
161
105 41
204
91
INI
134
81
55 65 ~
40
T
60
145 I
|
120
189 176
I""1 I ' I ' I ' I j ' I ' I ' | ' I ' I
14Θ 160 180 200
220
58
Part B. Appendices
CADINENE CAS# 39029-41-9 MF C15 H24 FW 204 DB5-1676 CN Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-7-methyl4-methylene-l-(l-methylethyl)-, (1.alpha.,4a.beta., 8a.alpha.)(9CI) SYNONYMS None known.
im
161
91
INI
185 119
79
13 55 67
147 40
I 60
I ' B0
120
I ' | ' I
140
1» «¿T
160
I ' I " 1,I I ΊI
ISO
ill I
2Q0
CADINOL CAS# 481-34-5 MF C15 H26 O FW 222 DB5-2003 CN 1-Naphthalenol, l,2,3,4,4a,7,8,8a-octahydro1,6-dimethyl-4-(1-methylethyl)-, [1R-(1.alpha., 4.beta.,4a.beta.,8a.alpha.)]- (9CI) SYNONYMS Cadin-4-en-10-ol.
100Z 43
95 INI
121
79
137 40
60
80
204
161
105
58 6.7
4τ
148
189
100 120 140 160 180 200
228
59
Appendix III. Ion Trap Mass Spectra
CADINOL CAS# 5937-11-1 MF C15 H26 O FW 222 DB5-1973 CN 1-Naphthalenol, 1,2,3,4,4a,7,8,8a-octahydro-l,6-dimethyl-4(1-methylethyl)-[IS-(1.alpha.,4.alpha., 4a.alpha.,8a.beta.)]- (9CI) SYNONYMS Cedrelanol. Cadin-4-en-10-ol, 10-.beta.H-. Cadinol, .alpha.-10-epi-.
iee/. 43
161
INI
8,1
105
204
93
55 67
133
iiini m u
40
60
189
147 I ' ' '
'' I' ' ' I 140 160 180 200 220
120
CALACORENE CAS# 21391-99-1 MF C15 H20 FW 200 CN Naphthalene,l,2-dihydro-4,7-dimethyl-l(1-methylethyl)-, (S)- (9CI) SYNONYMS Cadina-1,3,5,9-tetraene.
DB5-1744
157
18@:/,
142 INI
41 59 40
200
129 1 60
31 102 1 'T i '' I '"Ί ' 120 140 160 80
V
' I ' M
180
200
60
Part B. Appendices
CALACORENE CAS# 50277-34-4 MF C15 H20 FW 200 CN Naphthalene,1,2,3,4-tetrahydro-6-methyl-lmethylene-4-(l-methylethyl)- (9CI) SYNONYMS None known.
DB5-1792
157
IBB1/
142
INI
129 5,1
40
200
15
41 Í3 60
"
89
Ί"Ί
l ϊ
I
103 I I "I 100
I
I ' | ' I ' I ' I ' I ' I ' I ' I
120 140 160 180
200
CALAMENENE CAS# 22339-23-7 MF C15 H22 FW 202 DB5-1756 CN Naphthalene, 1,2,3,4-tetrahydro-l,6-dimethyl4-(l-methylethyl)-, (lR-cis)- (9CI) SYNONYMS (+)-7.beta.H,10.beta.H-Cadina-1,3,5-triene.
1Ö0'/
159
I HI
41 ■ |
40
13 144 105 9 1 67 77 202 rJ—Jl"' IΓ'Ί i ' I ' T-rn T 69 80 100 120 140 160 180 200
61
Appendix III. Ion Trap Mass Spectra
CALAMENENE CAS# 35943-92-1 MF C15 H22 FW 202 DB5-1787 CN Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl4-(l-methylethyl)-, (lR-trans-)- (9CI) SYNONYMS None known.
159
1807,
131
1
144
1051
41
51 67 77 9i 292 I w l | ' I ' | ' I I ' I ' I' 1 ' I '"'I H'"' I""1 I '"'I ' I ' I ' I ' | ' i
4Θ
60
80
100 120 140 160 180 200
CALAMENENE <18,CIS-> CAS# 483-77-2 MF C15 H22 FW 202 DB5-1695 CN Naphthalene, 1,2,3,4-tetrahydro-l,6-dimethyl' 4-(l-methylethyl)-, (lS-cis)- (9CI) SYNONYMS Cadina-l,3,5-triene, (-)-.
159
100'/
INI
S/ 65 77 ? l
I" I " I
40
«
5
|"'Ί ' I ' ϊ ' 1 ' I
60
80
13
144 172
202
I Γ ' I ' I 'I ' I ' I ' I
100 120 140 160 180 200
62
Part B. Appendices
CALAMENENE CAS# 40772-39-2 MF C15 H22 FW 202 DB5-1719 CN Naphthalene, 1,2,3,4-tetrahydro-l,6-dimethyl4-(l-methylethyl)-, (lS-trans)- (9CI) SYNONYMS None known.
159
199·/.
INT
13
41 51 63 77 ΓΤ 49
1
I' i Ί
68
144
91 105 117 Ί
Ί
120
H_
148
292 160
188 288
CAMPHENE CAS# 79-92-5 MF CÍO H16 FW 136 DB5-0340 CN Bicyclo[2.2.1]heptane, 2,2-dimethyl-3-methylene- (9CI) SYNONYMS 2,2-Dimethyl-3-methylenenorbornane. 3,3-Dimethyl2-methylenenorcamphane. 3,3-Dimethyl-2-methylenenorbornane.
93
189'/
INT
41
79
67
187
53 48
121
r
136
-r
128
148
63
Appendix III. Ion Trap Mass Spectra
CAMPHENE HYDRATE CAS# 465-31-6 MF CIO H18 O FW 154 DB5-0746 CN Bicyclo[2.2.1]heptan-2-ol, 2,3,3-trimethyl(9CI) SYNONYMS Norbornanol, 2,3,3-trimethyl-, 2- . Camphenilanol, 3-methyl-.
100'/
43
71
INT
79 M 96
53
58
40
m
I "M ' "LI I ' l 1
69
1
121
136
. i1 ■ | ."| . |
120
140
CAMPHENILONE CAS# 13211-15-9 MF C9 H14 O FW 138 CN Bicyclo[2.2.1]heptan-2-one, 3,3-dimethylSYNONYMS 2-Norbornanone, 3,3-dimethyl-. 3,3-Dimethylnorcamphor. Camphenilone, 2-.
69
41
INI
55
60
81
95
100
138 110 123 120
140
DB5-0594 (9CI)
Part B. Appendices
64
CAMPHENOL <6-> CAS# 3570-04-5 MF CÍO H16 0 FW 152 DB5-0657 CN Bicyclo[2.2.1]heptan-2-ol, 5,5-dimethyl-6-methylene(9CI) SYNONYMS Hydroxycamphene, 6-. Nojigiku alcohol. 2,2-Dimethyl-3-methylenebicyclo[2.2.1]heptan-5-ol.
108'/
93
M INI
m 77
43
55 67 73 40
119
137
120
140
I '| 'I 'I ' I
£0
CAMPHENONE <6-> CAS# 53803-33-1 MF CÍO H14 O FW 150 DB5-0619 CN Bicyclo[2.2.1]heptan-2-one, 5,5-dimethyl-6-methylene(9CI) SYNONYMS Norbornanone, 5,5-dimethyl-6-methylene-, 2-,
100X
93
ΧΚ' 108 INI
41 51 "H" 40
77 65 80
T-^ 100 120
151 140
Appendix III. Ion Trap Mass Spectra
CAMPHOLENAL CAS# 4501-58-0 MF CÍO H16 O FW 152 DB5-0692 CN 3-Cyclopentene-l-acetaldehyde,2,2,3-trimethyl-, (R)- (9 SYNONYMS Campholenic aldehyde, alpha-
93
1GÖZ
103
CH2C=0 I H
67
INI 41 81
55 j
40
119
I
η
60
;
|
i
120
(
i
|
i
14Θ
|
i
|
168
CAMPHOR
CAS# 76-22-2 MF CIO H16 0 FW 152 DB5-0734 CN Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl- (9CI) SYNONYMS Bornanone, 2-. Root bark oil. Spirit of camphor. 1,7,7-Trimethylnorcamphor.
180'/
95
41 81 55 67
INI
103
137 152 40
60
τ
I ' i ·' |
128
140
160
66
Part B. Appendices
CARENE <2-> CAS# 554-61-0 MF CÍO H16 FW 136 CN Bicyclo[4.1.0]hept-2-ene, 3,7,7-trimethylSYNONYMS Carene, .delta.-, 2-.
DB5-0427 (9CI)
93
m/.
121
79
INI
136 51 I
49
105
65
' ' ' I '' I
74
60
.
Ί
80
'
I
120
■ i
CARENE < 3 - >
CAS# 13466-78-9 MF CÍO H16 FW 136 CN Bicyclo[4.l.0]hept-3-ene, 3,7,7-trimethylSYNONYMS Carene, .delta.-, 3-.
' |
140
DB5-0444 (9CI)
93
79
INT 41 51
195
67
121 136
I ili
40
60
80
100
■A
120
140
Appendix III. Ion Trap Mass Spectra
67
CAROTOL CAS# 465-28-1 MF C15 H26 O FW 222 CN 3a(IH)-Azulenol, 2,3,4,8,8a-hexahydro-6, 8a-dimethyl-3-(l-methylethyl)-, [3R-3.alpha.,3a.alpha.,8a.alpha.]- (9CI) SYNONYMS None known.
DB5-1871
1X41
161 INI
55
69 79
95 105
123 137
189
147 1
60
80
100
204
I ' I ' I' I ' I ' i ' i ' i · i ' i ' i 'Ί
120
140
160
180
200 220
CARVACROL CAS# 499-75-2 MF CIO H14 O FW 150 DB5-1137 CN Phenol, 2-methyl-5-(l-methylethyl)- (9CI) SYNONYMS Antioxine. Cymen-2-ol, p-. Hydroxy-p-cymene, 22-Methyl-5-isopropylphenol. 5-Isopropyl-2-methylphenol. 5-Isopropyl-o-cresol. 2-Methyl-5-(1-methylethyl)phenol.
15
mv,
INI 91 41 51
■nr 40
115
79
65
4-μΐψ
60
150
107 ,121 ' I ' i
100
120
I ' I 'I 140 160
Part B. Appendices
CARVACROL, METHYL ETHER CAS# 6379-73-3 MF Cil H16 O FW 164 DB5-0990 CN Benzene, 2-methoxy-l-methyl-4-(l-methylethyl)- (9CI) SYNONYMS Anisole, 5-isopropyl-2-methyl-. Methyl carvacryl ether. Methylcarvacrol, o-. Carvacryl methyl ether.
10Q'/
149
INI
91 164 41
51
117
77
134
105
65
I 1 "' I'111 ι'Ί i 'ill!| ■ I
80
103
120
140
160
CARVEOL CAS# 1197-06-4 MF CÍO H16 O FW 152 DB5-0953 CN 2 - C y c l o h e x e n - l - o l , 2 - m e t h y l - 5 - ( l - m e t h y l e t h e n y l ) - , (eis)(9CI) SYNONYMS M e n t h a - 6 , 8 - d i e n - 2 - o l , p - , e i s - .
* 41
55
69
INI
109
83 79
91
119 123 1
40
60
Ί ' ι ' I ' i 'I 120 140 160
Appendix III. Ion Trap Mass Spectra
69
CARVEOL CAS# 1197-07-5 MF CÍO H16 O FW 152 DB5-0923 CN 2 - C y c l o h e x e n - l - o l , 2 - m e t h y l - 5 - ( l - m e t h y l e t h e n y l ) - , t r a n s (9CI) SYNONYMS M e n t h a - 6 , 8 - d i e n - 2 - o l , p - , t r a n s - .
109
41 55
INI
S7
6.7
8 4
,
I
91
95
i. 9 43
60
80
134
152
, ' I ' I ' I ' I
' i ' I '
12Θ
m
140
160
CARVONE
CAS# 99-49-0 MF CÍO H14 O FW 150 DB5-0984 CN 2-Cyclohexen-l-one, 2-methyl-5-(l-methylethenyl)- (9CI) SYNONYMS Mentha-6,8-dien-2-one, p-. Karvon.
169'/
54 82
41
67 58 " ,
40
■ ■
60
93
108 122 135
120
140
150 160
70
Part B. Appendices
CARVONE OXIDE CAS# 39067-90-8 MF CÍO H14 02 FW 166 DB5-1076 CN 7-0xabicyclo[4.1.0]heptan-2-one, l-methyl-4(l-methylethenyl)-,(1.alpha.,4.alpha.,6.alpha.)- (9CI) SYNONYMS Carvone 1,2-oxide.
188/
43
INI
67 85 95 123 81 189 137 149 91 71
53 j—Oui
i un
128
48
148
168
CARVYL ACETATE CAS# 1205-42-1 MF C12 H18 02 FW 194 DB5-1296 CN 2-Cyclohexen-l-ol, 2-methyl-5-(l-methylethenyl)-, acetate, eis- (9CI) SYNONYMS Mentha-6,8-dien-2-ol, acetate, p-, eis-.
190·/ 43
INT
84
55 67
48
|
'lil i
68
79
91 1891
134
152
I ' j " 1 I'"1 I'1""! '"'I '' l i"lU ''| ' Γ' I · I ' I ' I ' I ' I ' I ' I m
88
188 128 148 168 188 288
228
71
Appendix III. Ion Trap Mass Spectra
CARVYL ACETATE CAS# 1134-95-8 MF C12 H18 02 FW 194 DB5-1232 CN 2-Cyclohexen-l-ol, 2-itiethyl-5-(l-methylethenyl)-, acetate, trans- (9CI) SYNONYMS Mentha-6,8-dien-2-ol, acetate, p-, trans-.
100'/ 43
91
INT
109
84
119 152
55 67 79 40
134 I
60
iH I H ' I ' ΓJ1Jk| ' f 1
100
120
140
I'M
160
I ' |' I' I '
180
200 220
CARYOPHYLLENE CAS# 87-44-5 MF C15 H24 FW 204 DB5-1442 CN Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl8-methylene-, [1R-(1R*,4E,9S*)]- (9CI) SYNONYMS Caryophyllene,l-. Caryophyllene, .beta.ΙΟΟΛ
41
INI
79 105
67 53
119
UP à
133
I, I
se
m
147 161
189 175 204 I
I ' | ' I'"1 I ' I ' I" 1 I ' I ' I ' I ' I
m
14e
m
m
200
Part B. Appendices
72
CARYOPHYLLENE OXIDE CAS# 1139-30-6 MF C15 H24 O FW 220 DB5-1837 CN 5-Oxatricyclo[8.2.0.04,6]dodecane, 4,12,12-trimethyl9-methylene-, [1R-(1R*,4R*,6R*,IOS*)]- (9CI) SYNONYMS Caryophyllene oxide, .beta.Caryophyllene epoxide, .beta.-. Epoxydihydrocaryophyllene, (-)-. Caryophyllene oxide, (-)-.beta.-. Epoxycaryophyllene.
180'/ 41
79 91
INT
67 107
55
121 135 149 161
177
I ' I ' | ' I ' I ' I ' | i 'I 'i Ί '
4G
60
80
100
120140 160
187
Ί Ί ' I 180 208
CEDRANE-DIOL <8S, 13> CAS# 62600-04-8 MF C15 H26 02 FW 238 DB5-2527 CN lH-3a,7-Methanoazulene-8-methanol, octahydro-6-hydroxy3,6,8-trimethyl-, [3R-(3.alpha.,3a.beta.,6.beta., 7.beta.,8.beta.,8a.alpha.)](9CI) SYNONYMS C e d r a n e d i o l < 8 S , 1 3 - > .
106;/ 43
CH20H
119
91
INI 55
79
149 161
105
67
190
135 175
203 221
I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' II '
50
100
150
200
73
Appendix III. Ion Trap Mass Spectra
CEDRANE-DIOL <8S,14> CAS# 62600-05-9 MF C15 H26 02 FW 238 DB5-2508 CN lH-3a,7-Methanoazulene-8-methanol, octahydro-6-hydroxy3,6,8-trimethyl-, [3R-(3.alpha.,3a.beta.,6.beta., 7.beta.,8.alpha.,8a.alpha.)]- (9CI) SYNONYMS Cedranediol <8S,14->.
100'/ 43
■L- C H 2 0 H
91 55
105
149 119
81
135
67
161 166
58
Γ Τ Τ
189
I
100
176
| ' Y ' I ' I
150
203 200
I ' I ' I ' I
CEDRANONE < 5 - >
CAS# 13567-40-3 MF C15 H24 O FW 220 DB5-1923 CN lH-3a,7-Methanoazulen-5(4H)-one, hexahydro-3,6,8, 8-tetramethyl-, [3R-(3.alpha.,3a.beta.,6.beta., 7.beta.,8a.alpha.)]- (9CI) SYNONYMS Cedran-9-one, 8.beta.H-.
108'/
205
41
55 INI 67
81 95
123 89 135
40
60
108
149 163 lV
191
120 148 160 188 208
228
228
74
Part B. Appendices
CEDRANOXIDE <8,14> CAS# 18319-31-8 MF C15 H24 O FW 220 DB5-1739 CN 1H-1,6a-Ethanopentaleno[1,2-c]furan, octahydro-1,3a, 6-trimethyl-, [1R,(1.alpha.,3a.beta.,3b.alpha., 6.alpha.,6aS*,7a.alpha.)]- (9CI) SYNONYMS Cedrane, 8,13-epoxy-, 8.beta.H-.
97
1607,
Οζν /\/ INI
205
413
5
9 ', 1 J 1
1
6
1 1 > il i i, i l i ' 1 "1 |" 1 1 ' 60
Ι , ι , Ι Il, 1 ' |"ι
88
10 5 11 9
147 16i
1 133,,,
¡,Jl ill 1,1 III, ("" 1 ' 1 lili
1
„hill j
1
I
j
lili
1
177 189
1 |
i
,ιιΐΐι,
l
, 220
i ni lili ill h 1 i ' 1 ' 1 '1 ι ' 1 ·
180 120 140 160 180 200
220
CEDREN-13-OL <8-> CAS# 18319-40-9 MF C15 H24 O FW 220 DB5-2085 CN lH-3a,7-Methanoazulene-8-Methanol, 2,3,4,7,8,8a-hexahydro3,6,8-trimethyl-, [3R-(3.alpha.,3a.beta., 7.beta.,8.beta.,8a.alpha.)](9CI) SYNONYMS C e d r - 8 - e n - 1 4 - o l .
119
18ÖZ
91
INI
41 55
77
67
105
CH 2 0H
132 145 161 ,i
1
I
40
Ί
60
189 202 173
M
„ I I
220
I H ' I P | ' i,I .' I| ,' ,1, I ' |, I'"Hi , I I ' I 100 120 140 169 180 200 220
75
Appendix III. Ion Trap Mass Spectra
CEDREN-13-OL, ACETATE, <8-> CAS# 18319-41-0 MF C17 H26 02 FW 262 DB5-2320 CN lH-3a,7-Methanoazulene-8-Methanol, 2,3,4,7,8,8a-hexahydro3,6,8-trimethyl-, acetate, [3R-(3.alpha.,3a.beta., 7.beta.,8.beta.,8a.alpha.)]- (9CI) SYNONYMS Cedr-8-en-13-ol, acetate. Cedr-8-en-14-ol, acetate.
100'/ 43
I
__
o II
CH2-0-CCH3
INT 202
105 132 91 55 67 7?
I, ,iil, I,
I ' M I ' I ' I ' I '
y
159
' I ' I ' I ' I '
100
59
145
173
W
I' M I ' l I I' II l | I l' fI l· II ·' 1I ■' 1I ■' 1I ·' 1I ·' 1I ·' 1I ■' 1I <' 1I ·'
200
150
250
I
300
CEDRENE CAS# 469-61-4 MF C15 H24 FW 204 DB5-1421 CN lH-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro3,6,8,8-tetramethyl-, [3R-(3.alpha.,3a.beta., 7.beta.,8a.alpha.)]- (9CI) SYNONYMS Cedr-8-ene. cedrene, Levo-.alpha.
119
INI
93 105 55
40
67
161
77
Mil 60 80
133
147
204 189
Πη-t I ' I ' I ' I ' I ' I ' I ' I
120 140
160
18Θ 200
220
Part B. Appendices
76
CEDRENE CAS# 546-28-1 MF C15 H24 FW 204 DB5-1441 CN lH-3a,7-Methanoazulene, octahydro-3,8,8trimethyl-6-methylene-, [3R-(3.alpha.,3a.beta., 7.beta.,8a.alpha.)]- (9CI) SYNONYMS Cedr-8(15)-ene.
161
41 69 INI 55
91 íes
77
120
133
204 147 175 189
49
60
Τπ
188
i ' I ' i
I ' I ' I ' I ' I
120 140 160 180
209
CEDROL CAS# 7 7 - 5 3 - 2 MF C15 H26 O FW 222 DB5-1876 CN l H - 3 a , 7 - M e t h a n o a z u l e n - 6 - o l , o c t a h y d r o - 3 , 6 , 8 , 8-tetramethyl-, [3R-(3.alpha.,3a.beta.,6.alpha., 7.beta.,8a.alpha.)](9CI) SYNONYMS C e d r a n - 8 - o l , e . b e t a . H - . Cedrol, . a l p h a . - .
109'/
95
43
INI 55 67
135
81
151
107 121
165 1
40
60
120
177
189 Ψ
I ' I ' I ' I' ' I ' I ' I ' I ' I ' I
149 169 180 200 220
77
Appendix III. Ion Trap Mass Spectra CHAMIGRENE
CAS# 1 8 4 3 1 - 8 2 - 8 MF C15 H24 FW 204 DB5-1581 CN S p i r o [ 5 . 5 ] u n d e c - 2 - e n e , 3 , 7 , 7 - t r i m e t h y l - l l - m e t h y l e n e - , (-) ( R ) (9CI) SYNONYMS C h a m i g r e n e .
100-/
41
91 79
INI
189
105
55 67
119
133
147 1
40
fill
161
| ' H Ι'Η' ' I ' I ' | ' I ' | ' I ' | 80 100 120 140 16Θ 180
CINEOLE CAS# 470-67-7 MF CIO H18 O FW 154 CN 7-Oxabicyclo[2.2.1]heptane, l-methyl-4(1-methylethyl)- (9CI) SYNONYMS p-Menthane, 1,4-epoxy-. Isocineole.
100/
204
175
200
DB5-0453
43
INI
55
71 81
JR
40
60
' . i-i|ii",■
125
93 .
.■"
100
m
120
139 140
154 160
78
Part B. Appendices
CINEOLE CAS# 470-82-6 MF CÍO H18 O FW 154 DB5-0485 CN 2-Oxabicyclo[2.2.2]octane, 1,3,3-trimethyl(9CI) SYNONYMS Cajeputol. Cineole. Epoxy-p-menthane, 1,8-. Eucalyptol. p-Menthane, 1,8-epoxy-. p-Cineole. Zedoary oil. 2-0xa-l,3,3-trimet|9]bicyclo[2.2.2]octane. Eucapur. Terpan.
100/.
43
INT 81
55 67
93
139
59
AM
40
125
J-u.
60
120
CINNAMALDEHYDE < C I S - >
CAS# 5 7 1 9 4 - 6 9 - 1 MF C9 H8 O CN 2 - P r o p e n a l , 3 - p h e n y l - , ( Z ) SYNONYMS C i n n a m a l d e h y d e , ( Z ) - .
154 140
160
FW 132 DB5-0918 (9CI) Phenyl-2-propenal, cis-3-
103
s
C—C-H
I
78
H
131
51 43
55 63
74
91
i .
40
60
100
120
140
Appendix III. Ion Trap Mass Spectra
79
CINNAMALDEHYDE CAS# 14371-10-9 MF C9 H8 O CN 2-Propenal, 3-phenyl-, (E)SYNONYMS Cinnamaldehyde, (E)-. 3-Phenyl-2-propenal, trans-. Phenylpropenal, (E)-3-.
FW 132 DB5-1048 (9CI) Cinnamic aldehyde, transPhenylprop-2-enal, (E)-3-
103
100'/
131 78 INI
51
44 40
63 115
87 91
60
100
120
140
CINNAMIC ACID CAS# 1 4 0 - 1 0 - 3 MF C9 H8 02 FW 148 DB5-1489 CN 2 - P r o p e n o i c a c i d , 3 - p h e n y l - , ( E ) (9CI) SYNONYMS C i n n a m i c a c i d , ( E ) - . Carboxystyrene, t r a n s - . b e t a . Phenylacrylic acid, t r a n s - 3 - . Phenyl-2-propenoic acid, trans-3-, Phenylprop-2-enoic acid, (E)-3-.
103 147
INI
91
77
45 51
73
131
» Ι,ίίι f
40
i l 60111
l,i
T
i 98 1 11 1 i I
190
119 I
1
Γ—j
126
120
1'
Γ
I
1—
140
80
Part B. Appendices
CINNAMYL ACETATE CAS# 77134-01-1 MF Cil H12 02 FW 176 DB5-1361 CN 2-Propen-l-ol, 3-phenyl-, acetate, (Z)- (9CI) SYNONYMS Cinnamyl acetate, (Z)-.
mv.
43
^
OCCH,
115
INI
51 55
77 63
Ι|'ι4
48
13
165
92
60
176
147
i Ί'
80
160
126
140
166
CINNAMYL ACETATE CAS# 21040-45-9 MF Cil H12 02 FW 176 DB5-1500 CN 2-Propen-l-ol, 3-phenyl-, acetate, (E)- (9CI) SYNONYMS Cinnamyl acetate, (E)-.
180:/
43
115
INI 77
51
92
13
105
55 I
40
60
147 100
120
1761
I ■' I ' I ' I '
140 166
81
Appendix III. Ion Trap Mass Spectra
CINNAMYL ALCOHOL CAS# 4510-34-3 MF C9 H10 O CN 2-Propen-l-ol, 3-phenyl-, (Z)SYNONYMS Cinnamyl alcohol, (Z)-. cis-3.
FW 134 DB5-1028 (9CI) Phenyl-2-propen-l-ol,
91
mv.
-CH20H
78
INI
115
185
51
134
55 63
43 40
100
60
120
CINNAMYL ALCOHOL CAS# 4407-36-7 MF C9 H10 O FW 134 DB5-1143 CN 2-Propen-l-ol, 3-phenyl-, (E)- (9CI) SYNONYMS Cinnamyl alcohol, (E)-. Phenyl-2-propen-l-ol, (E)-3-. Phenyl-2-propen-l-ol, trans-3-.
91
mv,
78
INI
185
51
CH2OH
115
134
55 63 43
I-i
40
60
100
i
' I
'
120
i
140
82
Part B. Appendices
CITRONELLAL CAS# 106-23-0 MF CIO H18 O FW 154 CN 6-Octenal, 3,7-dimethyl- (9CI) SYNONYMS Rhodinal. Citronellal, .beta.-. Dihydrocitral, 2,3-.
DB5-0758
1
100/
1
c r
x
INI. (i9
55
^ \
Uli1 ii ll
40
u
1 'Fy-4*
95 81 .1. 1 Ii1 i .lili Y i i 1
60
r
80
111 121 ι
i l
ι
i 1
ι
136
ι
120
100
154 ι ' 1 140 160
,ι ι , ' ' 1
1
ι
CITRONELLOL CAS# 106-22-9 MF CIO H20 O FW 156 DB5-0950 CN 6-Octen-l-ol, 3,7-dimethyl- (9CI) SYNONYMS Citronellol, .beta.-. Rodinol. Cephrol. Dihydrogeraniol, 2,3-.
188/. 41 CH 2 0H
IKI
(9 55
81 95 .99 1G9
48
68
188
123 11
12Θ
138 i ' "|
148
168
1
Appendix III. Ion Trap Mass Spectra
83
CITRONELLYL ACETATE
CAS# 150-84-5 MF C12 H22 02 FW 198 DB5-1275 CN 6 - O c t e n - l - o l , 3 , 7 - d i m e t h y l - , a c e t a t e (9CI) SYNONYMS C i t r o n e l l o l a c e t a t e . l-Acetoxy-3,7dimethyloct-6-ene. Citronellyl acetate, . b e t a . - .
1ΘΘ-/. 4 3
67 81
INI
95 55
189 1
123 138 1
P I "'" f '""I ' Τ ' |'Ί"| 'Ί ■ l' ' I »'Ί M ' I M ' I M ' I 48 60 188 128 140 168 188 288 CITRONELLYL FORMATE CAS# 105-85-1 MF Cil H20 02 FW 184 DB5-1073 CN 6-0cten-l-ol, 3,7-dimethyl-, formate (9CI) SYNONYMS Citronellol formate.
K 41
69 55
81 95 189
48
T
68
138
I ' i · | « i T ^Τ^ 188 128 148 168 188 280 228
H-H
88
123
84
Part B. Appendices
CONIFERYL ALCOHOL CAS# 32811-40-8 MF CÍO H12 03 FW 180 DB5-2174 CN Phenol, 4-(3-hydroxy-l-propenyl)-2-methoxy-, (E)- (9CI) SYNONYMS 2-Propen-l-ol, 3-(4-hydroxy-3-methoxyphenyl)-, (E) ■ Coniferyl alcohol, trans-.
137
Ι8βκ ,CH20H
i / c=c
XX -
188 124 119
65
51
91
77
183
162
131
147 152
189
44 J_l
88
68
128
148
160
188
CONIFERYL ALCOHOL CAS# 69056-21-9 MF C10 H12 03 FW 180 DB5-2028 CN Phenol, 4-(3-hydroxy-l-propenyl)-2-methoxy-, (Z)- (9CI) SYNONYMS Coniferyl alcohol, eis-.
160/.
XX
H I
137 H
188
/
c=c \ CH20H
124
INI
44
51 '55
65
77
183 189
119 13
147
162
I4I 68
188
128
148
160
188
85
Appendix III. Ion Trap Mass Spectra
COPAENE CAS# 3856-25-5 MF C15 H24 FW 204 DB5-1334 CN Tricyclo[4.4.0.02'7]dec-3-ene, 1,3-dimethyl8-(l-methylethyl)-, stereoisomer (9CI) SYNONYMS Copaene. 2 (-)-Copaene. Aglaiene. Tricyclo[4.4.0.0 '']dec-3-ene, 8-isopropyl-l,3-dimethyl-
W7.
185 161 41
91
INI 81 55 67 i 'I 40
204
133 hill
Ί 'i 60
145
189 i i i Ί i r"i
f 120 140 160 180
100
200
CRESOL CAS# 108-39-4 MF C7 H8 O FW 108 DB5-0575 CN Phenol, 3-methyl- (9CI) SYNONYMS Cresylic acid, m-. Kresol, m-. Methylphenol, mOxytoluene, m-. Hydroxy-3-methylbenzene, 1-. Cresol, 3-. Hydroxytoluene, 3-, Toluol, m-. Hydroxytoluene, m-.
100·/.
107
79 INT 51 41 40
63
55
i67
90 74
idlL.i — T
60
120
86
Part B. Appendices
CRESOL CAS# 95-48-7 MF C7 H8 O FW 108 DB5-0526 CN Phenol, 2-methyl- (9CI) SYNONYMS Hydroxytoluene, o-. Methylphenol, o-. Cresol, 2Methylphenylol, o-. Hydroxytoluene, 2-. Toluol, o-. Hydroxy-2-methylbenzene, 1-. Cresylic acid, o-.
mv.
188
79
INI 51
89 63 74
43 I,
49
60
10θ
88
120
CRESOL CAS# 106-44-5 MF C7 H8 O FW 108 DB5-0568 CN Phenol, 4-methyl- (9CI) SYNONYMS Cresol, 4-. Cresylic acid, p-. Hydroxytoluene, pKresol, p-. Methylphenol, p-. Oxytoluene, p-. Methylhydroxybenzene, p-. Toluol, p-. Hydroxytoluene, 4Tolyl alcohol, p-. Hydroxy-4-methylbenzene, 1-.
100/,
107
INI 77 51 63 55 43 40
69
73
91
120
87
Appendix III. Ion Trap Mass Spectra
CRESYL ACETATE CAS# 1333-46-6 MF C9 HIO 02 CN Acetic acid, methylphenyl ester SYNONYMS Acetic acid, tolyl ester.
FW 150 (9CI)
DB5-0795
188
INI
43 77 51 90
63 J4-
-r-pr-
■ ■
60
40
80
100
r-r
-r—r
120
150 140
160
CÜBEBENE CAS# 1 7 6 9 9 - 1 4 - 8 MF C15 H24 FW 204 DB5-1267 CN IH-Cyclopenta[1,3]cyclopropa[1,2]benzene, 3a,3b,4,5,6,7-hexahydro-3,7-dimethyl-4-(l-methylethyl)-, [3aS-(3a.alpha.,3b.beta.,4.beta.,7.alpha.,7aS*)](9CI) SYNONYMS None known.
105 119 41
161
91
INI 81 55
65
133 x *
40
60
80
100
I
204 145
| I ' i' i' i i I" i i ' I ' I ' I ' 120 140 160 180 200
Part B. Appendices CÜBEBENE CAS# 1 3 7 4 4 - 1 5 - 5 MF C15 H24 FW 204 DB5-1371 CN I H - C y c l o p e n t a [ 1 , 3 ] c y c l o p r o p a [ 1 , 2 ] b e n z e n e , o c t a h y d r o 7-methyl-3-niethylene-4-(1-methylethyl)-, [3aS-(3a.alpha.,3b.beta.,4.beta.,7.alpha.,7aS*)](9CI) SYNONYMS None known.
1(1
188/,
91 105
41
79 55 lll.ll.
48
69 .UN
60
2β4
147 II.
.1
8Θ
„1
'"H | '"I
I
I I I > I I
100 120 140 160 180 200 220
CÜBENOL CAS# 21284-22-0 MF C15 H26 O FW 222 DB5-1944 CN 4a(2H)-Naphthalenol, 1,3,4,5,6,8a-hexahydro4,7-dimethyl-l-(l-methylethyl)-, [1S-(1.alpha.,4.beta., 4a.beta.,8a.alpha.)](9CI) SYNONYMS C a d i n - 4 - e n - l - o l , 1 0 . b e t a . H - .
100'/
161
105
43
55 69 40
I ' | ' I ' I ■ I
60
204
82 95
133
147 l "Ί
100
179 i '" i
189
I l Ί I
120 140 160 180 200
220
89
Appendix III. Ion Trap Mass Spectra
CUMIN ALCOHOL CAS# 536-60-7 MF CIO H14 O FW 150 DB5-1147 CN Benzenemethanol, 4-(l-methylethyl)- (9CI) SYNONYMS Cumie alcohol. Cuminic alcohol. Cuminol. Cuminyl alcohol. Cumyl alcohol. Isopropylbenzyl alcohol, p-. Cymen-7-ol, p-. Isopropylbenzyl alcohol, 4-.
15
1807.
INI
CH20H
77 43
150
51 63
4Θ
91
107 100
60
i 'I '
120
140
16Θ
CUMIN ALDEHYDE CAS# 122-03-2 MF CÍO H12 O FW 148 DB5-0977 CN Benzaldehyde, 4-(l-methylethyl)- (9CI) SYNONYMS Cumaldehyde. Cumie aldehyde. Cuminal. Cuminic aldehyde. Isopropylbenzaldehyde, p-. Benzaldehyde, p-isopropyl-. Isopropylbenzaldehyde, 4-. Cuminyl aldehyde. Cumie aldehyde, p-. Isopropylbenzenecarboxaldehyde, p-.
105
m/,
133 INI
77 91
51 63 55 40
60
148 115 120
140 160
90
Part B. Appendices
CUPARENE CAS# 16982-00-6
MF
C15 H22
FW 202
DB5-1652
CN Benzene, l - m e t h y l - 4 - ( l , 2 , 2 - t r i m e t h y l c y c l o p e n t y l ) - , (R)(9CI) SYNONYMS Toluene, p - ( l , 2 , 2 - t r i m e t h y l c y c l o p e n t y l ) - , (R)-(+)-
l: 2
1607,
INI 41
>1
55
65
145
t « 1. 185
77
I- I■■I-I'I.M-M,'. ■ i ■ I ■ Ίi 4 -■T #I
68
88
'"""l
■ i
188
I " ' li
128
148
159
IJ_ "I
187
282
,i ill." i II ' I '' II 'i II 'i"i Iii ■ I ' I
168
CÜRCÜMENE CAS# 6 4 4 - 3 0 - 4 MF C15 H22 FW 202 DB5-1602 CN B e n z e n e , l - ( l , 5 - d i m e t h y l - 4 - h e x e n y l ) - 4 - m e t h y l (9CI) SYNONYMS H e p t e n e , 2 - m e t h y l - 6 - p - t o l y l - , 2 - .
119
1007,
132
41
185 91
INI
55 67
145
77 83
I
49
60
282
159
il ■ | Li ' Ï ' | ' I H ' Π | >I ' | ' I ' | · I ■I ' I
80
100
120
140
160
180
200
Appendix III. Ion Trap Mass Spectra
91
CÜRCÜMENE CAS# 28976-68-3 MF C15 H24 FW 204 DB5-1594 CN 1,3-Cyclohexadiene, l-(l,5-dimethyl-4-hexenyl-4-methyl(R)- (9CI) SYNONYMS Heptene, 2-methyl-6-(4-methyl-l,
3-cyclohexadien-l-yl)-,
m/.
2-,(R)-(-)-.
119
41
185 INI 79
55
2β4
67 1
| ' I ' |
49
133
II, . 111 111 . II II I ' I ' I ' | ■ I ' | ' UM
60
80
161 147
' I ' | « Ί ' |M ' I ' | ' I
I
I "I
10β 120 140 168 180 200
I
I
220
CYMEN-8-OL CAS# 1197-01-9 MF CÍO H14 O FW 150 DB5-0837 CN Benzenemethanol, .alpha.,.alpha.,4-trimethyl- (9CI) SYNONYMS l-Methyl-4-(.alpha.-hydroxyisopropyl)benzene. l-Methyl-4-(1-hydroxy-l-methylethyl) benzene. Hydroxy-p-cymene, 8-. 2-(4-Methylphenyl)-2-propanol. Dimethyl-p-tolyl carbinol. 2-(p-Methylphenyl)-2-propanol.
106/,
43
INI 135 65
77
91
105 115
II III.
40
60
128
140
92
Part B. Appendices
CYMEN-9-0L CAS# 4371-50-0 MF CIO H14 O FW 150 CN Benzeneethanol, .beta.,4-dimethyl- (9CI) SYNONYMS Tolylpropan-1-ol, 2-p-.
100·/
DB5-0898
43
INI
13
5.157
48
(5
91 ,.95 105
71 V,
119
W-4J
120
60
140
CYMENE CAS# 527-84-4 MF CÍO H14 FW 134 DB5-0465 CN Benzene, l-methyl-2-(l-methylethyl)- (9CI) SYNONYMS Isopropyltoluene, o-. Methyl-2-isopropylbenzene, 1-. Isopropyl-2-methylbenzene, 1-. Isopropyltoluene, 2-,
119
91
INT
41 51 40
65 58 ,
ii , ι.,,ΙΙι
68
77
hl
103 100
120
Appendix III. Ion Trap Mass Spectra
93
CYMENE CAS# 99-87-6 MF CÍO H14 FW 134 DB5-0471 CN Benzene, 1-methyl-4-(1-methylethyl)- (9CI) SYNONYMS Camphogen. Isopropyltoluene, p-. Dolcymene. Methyl-4-isopropylbenzene, 1-. Isopropyl-4-methylbenzene, 1-. Methylisopropylbenzene, p-. Tolylpropane, 2-p-. Isopropyl-1-methylbenzene, 4-. Methylcumene, p-. Isopropyltoluene, 4-. Methylisopropylbenzene, 4-.
1607,
1.9
INI
91
41 51 I
58
¿5
13
77
183
Κ-Λ
68
48
188
128
148
CYMENENE CAS# 1195-32-0 MF CÍO H12 FW 132 DB5-0609 CN Benzene, l-methyl-4-(l-methylethyenyl)- (9CI) SYNONYMS Dimethyl styrene . Methyl4-isopropenylbenzene, 1-. Isopropenyltoluene, p-. (p-Methylphenyl)propene, 2-. Tolylpropene, 2-p-. Isopropenyltoluene, 4-. Dehydro-p-cymene. Isopropenyl4-methylbenzene, 1-. Methylisopropenylbenzene, 4-.
168/
132
117
^W INI.
91
|
65 43 51 1
'
|
III '
48
I.I 1 '
. I i | Ί1
68
77
i 1
t
i
105
j ϊ
.
11
1 L Ä ^T
1 ' | ' 1 ' 1 ' ' ' 1
88
188
i
128
|
-i—I
149
94
Part B. Appendices
CYPERENE CAS# 2387-78-2 MF C15 H24 FW 204 DB5-1393 CN 3H-3a,7-Methanoazulene, 2,4,5,6,7,8-hexahydro1,4,9,9-tetramethyl-, [3aR-(3a.alpha.,4.beta.,7.alpha.)](9CI) SYNONYMS None known.
284
103'/
189 91
1Θ5
INI 133
79 55
40
161 147
67
175
j_i LJ
128
68
^ T T 148 168 188
T
288 228
DECAHYDRO NAPHTHALENE CAS# 493-01-6 MF CÍO H18 FW 138 DB5-0630 CN Naphthalene, decahydro-, eis- (9CI) SYNONYMS Bicyclo[4.4.0]decane, eis-. Naphthan. Perhydronaphthalene, eis-. Decalin. Dekalin. Decalin, e i s - .
67
INI
81
41 55
48
68
95
13
189 188
128
148
95
Appendix III. Ion Trap Mass Spectra
DECAHYDRO NAPHTHALENE CAS# 493-02-7 MF CIO H18 FW 1 3 8 DB5-0534 CN Naphthalene, decahydro- (9CI) SYNONYMS Bicyclo[4.4.0]decane, transPerhydronaphthalene, trans-. Decalin, trans-.
67
100'/
do 81
41
INI
95
55
109 1
ii
-ill
I ' I ' I ' ι 40 60
DECANAL CAS# 112-31-2 MF CN Decanal (9CI) SYNONYMS Capraldehyde Caprinic aldehyde. Decyl aldehyde, n-. Decanaldehyde.
-Lii
r * n — ι — i — i — Ίi — r'* TI— r' Γ
120
CIO H20 O
140
FW 1 5 6
DB5-0893
Capric aldehyde. Caprinaldehyde. Decaldehyde. Decyl aldehyde. Decylic aldehyde. Decaldehyde, n-.
100/, 41 o CH 3 (CH2) e C—H
INI
55
67
81
95 109 40
60
| ' 'Γ ' I ' I ' I ' I ' I ' I ' I 100 120 140 160 180
Part B. Appendices
96
DECANE CAS# 124-18-5 MF CN Decane (9CI) SYNONYMS None known.
CIO H22
FW 1 4 2
DB5-0424
57
160'/
CH 3 (CH 2 ),CH3
71
INT 43
85
113
89
i.Mil
60
108
120
148
DECANOL < N - >
DB5-1063 CAS# 112-30-1 MF CIO H22 O FW 158 CN 1-Decanol (9CI) SYNONYMS Capric alcohol. Caprinic alcohol. Decyl alcohol, n-. Nonylcarbinol. Decyl alcohol.
K 41 CH3(CHj),,CH20H
55 69
INI
83 97
40
' ' I
60
I
111
|' I ' | 'I '| 'I i I
168
120
140
168
97
Appendix III. Ion Trap Mass Spectra DECENE < l - > CAS# 872-05-9 MF CIO H20 CN 1 - D e c e n e (9CI) SYNONYMS D e c e n e , n - 1 - . Decene,
FW 1 4 0
DB5-0408
.alpha
ieey 4I H 2 C = CH(CH2)7CH3
55 INI.
69
1
^
"T
49
JLi
|""t
1 '
68
83
1 i
97 ' i
DECYNE < 4 - > CAS# 2384-86-3 MF CN 4 - D e c y n e (9CI) SYNONYMS None known.
111
i , 1 '
' ' 1
199
n
CIO H18
ilp - i |
i
129
|
i
|
i
j
149
FW 138
DB5-0582
67
199/.
CH 3 (CH 2 ) 4 C
=C(CHj)2CH3
95
INT
81 41
55 J
49
iL
69
J-li 193 198
123 128
iL 149
1
Part B. Appendices
98
DEHYDRO ABIETAL CAS# 13601-88-2 MF C20 H28 O FW 284 DB5-3226 IN 1-Phenanthrenecarboxaldehyde, 1,2,3,4,4a,9,10, 10a-octahydro-l,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta.,10a.alpha.)]- (9CI) SYNONYMS Podocarpa-8,ll,13-trien-15-al, 13-isopropyl-. Dehydroabietinal. Dehydroabietic aldehyde. Abietaldehyde, dehydro-.
I' I' i ' Ï' |
50
leg
DEHYDRO ABIETOL CAS# 3772-55-2 MF C20 H30 O FW 286 DB5-3391 CN 1-Phenanthrenemethanol, 1,2,3,4,4a,9,10,10a-octahydrol,4a-dimethyl-7-(l-methylethyl)-, [1R-(1.alpha.,4a.beta.,10a.alpha.)]- (9CI) SYNONYMS Abietyl alcohol, dehydro-. Podocarpa-8,11, 13-trien-15-ol, 13-isopropyl. Dehydroabietinol. Dehydroabietyl alcohol. Dehydroabietyl alcohol.
Appendix HI. Ion Trap Mass Spectra
99
DEHYDRO ELSHOLTZIA KETONE CAS# 6138-88-1 MF CÍO H12 02 FW 164 DB5-1136 CN 2-Buten-l-one, 3-methyl-l-(3-methyl-2-furanyl)- (9CI) SYNONYMS Elsholtzione, .beta.-dehydro-. Naginata ketone. Elsholtzione, dehydro-.
93
100/
1?1 136
53
109 77
INI 65
147
83
164
117 40
60
80
120
140
160
DENDROLASIN CAS# 23262-34-2 MF C15 H22 O FW 218 DB5-1821 CN Furan,3-(4,8-dimethyl-3,7-nonadienyl)-, (E)- (9CI) SYNONYMS None known.
69 41
INT 53
40
93
105 121 135 147
T 100
lllllll
T
175
203
161
TT
120 149 160 180 200
218 220
Part B. Appendices
100
DESMETHOXY ENCECALIN CAS# 19013-07-1 MF C13 H14 02 FW 202 DB5-1987 CN Ethanone, 1- (2,2-dimethyl-2H-l-benzopyran-6-yl)- (9CI) SYNONYMS Dimethylchromene, 6-Acetyl-2,2-. Demethoxyencecalin.
187
INI 43
I,
40
144
ϊ.4-γΗ . 6 ί η ,8,' 103 llll M i l l
60
,ιΐ,ιΐ I»,
,Ι.Ι,Ι
128
282
159
I ' I ' I ■I ' I ' I ' I ' I ' I ■I ' I ' I ' I ' I ' I
88
180 128 140 160 180 288
DIHYDRO CARVEOL
CAS# 3 8 0 4 9 - 2 6 - 2 MF C10 H18 O FW 154 DB5-0863 CN C y c l o h e x a n o l , 2 - m e t h y l - 5 - ( l - m e t h y l e t h e n y l ) - , (1.alpha.,2.beta.,5.alpha.)(9CI) SYNONYMS None known.
100'/ 41
67
79
55
INT
93
W
1
48
68
88
i'
I 'ι 100
121 I
136
■
120
140
I
'
I
■
160
I
■
180
Appendix III. Ion Trap Mass Spectra
101
DIHYDRO CARVEOL CAS# 18675-35-9 MF CIO H18 O FW 154 DB5-0913 CN Cyclohexanol, 2-methyl-5-(l-methylethenyl)-, (1.alpha.,2.beta.,5.beta.)- (9CI) SYNONYMS Menth-8-en-2-ol, p-. Isodihydrocarveol.
67
41
INT
79 / ^
55
93 107
121 13
97 60
16Θ
154 X 140 160
120
DIHYDRO CARVEOL CAS# 18675-34-8 MF CÍO H18 O FW 154 DB5-0946 CN Cyclohexanol, 2-methyl-5-(l-methylethenyl)-, (1.alpha.,2.alpha.,5.alpha.)- (9CI) SYNONYMS Menth-8-en-2-ol, p-. Neoisocarveol, dihydro-. Dihydroneoisocarveol.
100'/ 41
67 79
INT
55
93 107 121 136
60
r-r-^-r
120
140
160
180
Part B. Appendices
102
DIHYDRO CARVONE CAS# 7764-50-3 MF CÍO H16 O FW 152 DB5-0866 CN Cyclohexanone,2-methyl-5-(l-methylethenyl)- (9CI) SYNONYMS Menth-8-en-2-one, p-. Isopropenyl-2-methylcyclohexanone, 5-. Carvone, dihydrocis-.
67
1007,
INI
41 55
40
81
60
95
109 121 -4-,
160
120
137 -JL
152
140
16Θ
DIHYDRO CARVONE CAS# 5948-04-9 MF CÍO H16 O FW 152 DB5-0885 CN Cyclohexanone,2-methyl-5-(l-methylethenyl)-,trans(9CI) SYNONYMS Menth-8-en-2-one, trans-, p-. Carvone, dihydro-. trans-.
67
1007,
/ ^
INT
41 95 55
81
109 123
i
I
40
60
100
120
137 152 I ''' I 140 160
103
Appendix III. Ion Trap Mass Spectra
DIHYDRO CITRONELLOL CAS# 106-21-8 MF CÍO H22 O FW 158 DB5-0872 CN l-Octanol,3,7-dimethyl- (9CI) SYNONYMS 2,6-Dimethyl-8-octanol. Geraniol, perhydro-. Geraniol, tetrahydro-. Geraniol tetrahydride. Pelargol. Perhydrogeraniol. Tetrahydrogeraniol.
1007, 41
55 INI
¿9 83 97
T 1»
|""l I l"'| ' I" ' | ' I ' | ' I '
40
6Θ
80
108
120
140
DIHYDRO LINALOOL CAS# 18479-51-1 MF CÍO H20 O FW 156 CN 6-Octen-3-ol, 3,7-dimethyl- (9CI) SYNONYMS Dimethyl-2-octen-6-ol, 2,6-.
160 DB5-0712
109
41 55 INI
69 81 95
40
60
' Ï 'i' I
123
138 J
I 'i I ' ' I' ' 160 180 120 1 4 0
104
Part B. Appendices
DIHYDRO TAGETONE CAS# 1879-00-1 MF CIO H18 O FW 154 CN 7-Octen-4-one, 2,6-dimethyl- (9CI) SYNONYMS Tagetone, dihydro.
DB5-0529
41
57
INI
69
85
97
139
| ■ I ' I ' I ' I ' I ■ I ' I ' I i I » I ' I ' I
40
60
80
16Θ
120
140
160 188
DIHYDRO TERPINEOL CAS# 7322-63-6 MF CIO H20 O FW 156 DB5-0738 CN Cyclohexanemethanol, .alpha.,, alpha.,4-trimethyl-, eis(9CI) SYNONYMS p - M e n t h a n - 8 - o l , e i s .
100/,
59
INI 43 I""'
10
81
55 1
i" '"'!
67 ΐ ' Ί ' ■ ■ -|
60
80
97
.
123 ,
188 120
137 160
T-7"
188
105
Appendix III. Ion Trap Mass Spectra
DIHYDRO TERPINEOL CAS# 3901-95-9 MF CÍO H20 O FW 156 DB5-0717 CN Cyclohexanol,l-methyl-4-(l-methylethyl)-,cis(9CI) SYNONYMS Menthan-1-ol, eis-, p-.
100"/
71
43
INI 55 (7 ilh „ I
81
98
ιΐ,ΙΊ " i
48
123
109 -i
i
i
|
i
141 i
i
120
60
ι' i
|
i
|
i
| r-
14Θ 160
DIHYDRO TERPINEOL CAS# 5114-00-1 MF CIO H20 O FW 156 DB5-0781 CN Cyclohexanemethanol, .alpha.,.alpha.,4-trimethyl-, trans(9CI) SYNONYMS Menthan-8-ol, trans, p-.
59
100/.
INT
41 "■'
55 - i -
81
5L" ^τ-π
60
97 100
123 I ' i
120
139 140
160
180
Part B. Appendices
106
DIHYDRO TERPINEOL CAS# 3901-93-7 MF CIO H20 O FW 156 DB5-0769 CN Cyclohexanol,l-methyl-4-(l-methylethyl)-, trans (9CI) SYNONYMS p-Menthan-1-ol, trans-. Hydroxy-p-menthane, trans-l-.
INK
43
71
INT 81
57 67
.85
r
48
98
123
189
141
I ' i ' Γ' i 'T · i ' i ' i ' i 109 128 148 168 188
68
DILL APIOLE
CAS# 484-31-1 MF C12 H14 04 FW 222 DB5-1933 CN 1,3-Benzodioxole, 4,5-dimethoxy-6-(2-propenyl)- (9CI) SYNONYMS Dillapiole.
222
108'/
y^^—°
H2C=CHCHj
INI
177
77 65
48
91
Jlijl
I Ί "1 ' Τ ' 'P ι"'" ι '"l"' 68
287
186
133
43 i.l i .illllt..., IMIHI. i l
I
149
121
88
188
128
161 h.
1 1 '"'I ' 1 148
168
191
H ' i"1 1
188
288
228
107
Appendix III. Ion Trap Mass Spectra
DIMETHOXYBENZENE CAS# 150-78-7 MF C8 H10 02 FW 138 DB5-0782 CN Benzene,1,4-dimethoxy- (9CI) SYNONYMS p-Dimethoxybenzene. Dimethylhydroquinone ether. DMB. Hydroquinone dimethyl ether. Quinol dimethyl ether. Benzene, p-, dimethoxy-. Dimethoxybenzene, 1,4-. Methoxyanisole, p-. Methoxyanisole, 4-. Methyl p-methoxyphenyl ether.
123
mv.
138
95 INI 41
63 52
Γ-
- Γ 48
τ
IL iLi—L·.
-pr-τ 60
79
107
' I "' | ' I ' I " 1
100
I '
120
140
DIMETHYL STYRENE <2,5-> CAS# 27576-03-0 MF CÍO H12 FW 132 CN Benzene, ethenyl-, dimethyl deriv. (9CI) SYNONYMS Dimethylstyrol.
DB5-0627
17
CH=CH2
132
INI 91 51
65
60
80
128
105
il M
41 40
77 '
II.) I '
'
120
140
Part B. Appendices
108 DOCOSANE CAS# 629-97-0 MF CN Docosane (9CI) SYNONYMS None known.
C22 H46
FW 310
DB5-3115
180/. 57 CH^CHJ^CHJ
41
71 85
INI
97 111125
| ' I ' T ■ PLJ I 'I 'I 'I H'I 'I 'I Ί 'I 'I 'I 'I 'I 'I 'I 'I 'I 'I 'I 'I 'I 'I ' I
5G
1Θ3
200
150
DOCOSENE < l - > CAS# 1 5 9 9 - 6 7 - 3 MF CN 1 - D o c o s e n e (9CI) SYNONYMS None known.
C22 H44
250
300
FW 308
DB5-3105
180X41 H2C=
CH(CH 2 ) 19 CH 3
55
INI
69
8,3 97
111 U
U 100
125
138 ,1,
I
166
i i i
,1 I
I ' | ' I ' I ' I ' I ' | ' I ' I ' I ' I ' | ' I ' I ' I ' I ' | ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I '
50
150
200
250
300
109
Appendix III. Ion Trap Mass Spectra
DODECANE CAS# 112-40-3 MF CN Dodecane (9CI) SYNONYMS Adakane 12.
C12 H26
FW 1 7 0
DB5-0882
57 CHj(CH 2 ), 0 CH 3
43 71
INI
85
77
60
8β
112 91" 100 120
I
140
'
'
' I
160
DODECANOL
CAS# 112-53-8 MF C12 H26 O FW 186 DB5-1577 CN Dodecanol (9CI) SYNONYMS Laurie alcohol. Laurinic alcohol. Lauryl 24. Lauryl alcohol. Pisol. Dodecyl alcohol. Siponol L 2. Dodecan-1-ol, n-. Alfol 12. Karukoru 20. Dodecyl alcohol, 1-. Hydroxydodecane, 1-.
V.Í CH3(CH2)n0H
55 69
INI
83 97 T WJ 40
111 1
| ' I ' I i I ' I ' I i I ' I ' I ' I ' I '
120
140 160 180 200 220
110
Part B. Appendices
DODECENE CAS# 112-41-4 MF C12 H24 CN 1-Dodecene (9CI) SYNONYMS Dodecene (N-).
FW 168
DB5-0861
1007, 4. H2C=CH(CH2)9CH3
55 INI
69 83 97
111 4Q
68
100
EICOSANE
CAS# 112-95-8 MF CN Eicosane (9CI) SYNONYMS Eicosane.
125
I ' i ' I
120
C20 H42
140
FW 282
' I ' i
160
DB5-2740
108'/ 57 CHJCCHJJUCH,
71
43 INI
85
I
' | '
50
I
'
I
'
I
·
97 111124 140 I
' | '
I
' I ' I ' I ' | ' I ' I ' I ' I ' | ' I ' I ' I ' I ' | ' IM ' I 'l I 'M I
150
200
250
300
111
Appendix III. Ion Trap Mass Spectra EICOSENE < J - > CAS# 3452-07-1 MF C20 H40 CN 1 - E i c o s e n e (9CI) SYNONYMS C e t y l e t h y l e n e . Eicosene,
FW 2 8 0
DB5-2727
.alpha.
Neodene C 20.
100'/41 H2C = CH(CH 2 ), 7 CHj
55 69
INI
83 9.7
111
n
50
M
125 I '' I ' I ' I ' I ' I ' I ' I Ί ' I Ί ' I i I ' | ' I ' I i I ' I ' I
189
158
288
258
388
ELEMENE CAS# 515-13-9 MF C15 H24 FW 2 0 4 DB5-1375 CN C y c l o h e x a n e , l-ethenyl-l-methyl-2,4-bis (1-methylethenyl)-, [IS-(1.alpha.,2.beta.,4.beta.)](9CI) SYNONYMS C y c l o h e x a n e , 2,4-diisopropenyl-l-methyl-l-vinyl-, (lS,2R,4R)-(-)-.
67
1Θ0'/
41
79 93
INI 185
53
121
133 147 161 _i
48
68
M_
175
189
I ' | ' I ' | ' I ' | ' I ' | 'Ί ' | ' I ' | ' I ' |
188
128 148 168 188 288
228
112
Part B. Appendices
ELEMENE
CAS# 2 0 3 0 7 - 8 4 - 0 MF C15 H24 FW 204 DB5-1236 CN C y c l o h e x e n e , 4 - e t h e n y l - 4 - m e t h y l - 3 (l-methylethenyl)-l-(l-methylethyl)-, (3R-trans) (9CI) SYNONYMS M e n t h - 3 - e n e , 2 - i s o p r o p e n y l - l - v i n y l - , (lS,2R)-(-)-, P-.
93
1007,
INI
41
79
121
185
67
13
161
53 1
147
J Jll
i?9 284
| ' I ' | ' i · | ■ i ■ | ' I ' | '_1_L1 ' I ' " 1 ' I '' I ' I' ' I ' I ' Ί ' | ''
4B
68
80
188 128 148 168 188 288
ELEMENE CAS# 29873-99-2 MF C15 H24 FW 204 DB5-1777 CN Cyclohexane, l-ethenyl-l-methyl-2(l-methylethenyl)-4-(1-methylethylidene)-, (lR-trans)- (9CI) SYNONYMS Menth-8-ene, 4-isopropylidene-l-vinyl-, (-)-, o-.
1B0Z 4.
67 53
INT
121
??
185
79 133
161 147
i « i'"1 i""1 i' 1 i ' I ' i
48
68
88
189 284
i '""i '"i"' 1 p | '"'i ' i" ' i ' | '
188 128 148 168 188
288
Appendix III. Ion Trap Mass Spectra
113
ELEMENONE CAS# 20303-60-0 MF C15 H22 O FW 218 DB5-1884 CN Cyclohexanone, 5-ethenyl-5-methyl-4(1-methyethenyl)-2-(l-methylethylidene)-, (4S-trans) · SYNONYMS Elemenone, (4S)-trans-.beta.-.
107
121 INI
135
67
41
91
53
151 161
79
40
60
Ί
80
' I ' I ' I ' i ' V4J I IL_JJ
100
120
140
Jllk
160
ψ 180
ELEMICIN
CAS# 487-11-6 MF C12 H16 03 FW 208 CN Benzene, 1,2,3-trimethoxy-5-(2-propenyl)SYNONYMS Benzene, 5-allyl-l,2,3-trimethoxy-. 3,4,5-Trimethoxyallylbenzene. Allyl-1,2, 6-trimethoxybenzene, 4-.
201 ψ Ji
200
DB5-1772 (9CI)
208
OCHj
193 INT 79
91 105
150
41 51 65 40
60
165
120
220
177
i ' I ' i ' I ' i ' i' i ' i ' Ί 140 160 180 2Θ0
(9CI)
Part B. Appendices
114
ELEMOL CAS# 639-99-6 MF C15 H26 O FW 222 DB5-1759 CN Cyclohexanemethanol, 4-ethenyl-.alpha., .alpha., 4-trimethyl-3-(l-methylethenyl)-, [1R-(1.alpha., 3.alpha.,4.beta.)]- (9CI) SYNONYMS Menth-8-ene-4-methanol, .alpha.,.alpha.-
dimethyl-1-vinyl-,
(1S,2S,4R)-(-)- , o - .
59
188/.
41 67
INI
93 79
187
53
121
161 135
I ' I 'i Il l' I ' I
40
68
88
128
149
189
284
I ' | ' I ' I'"' I ' I i "I ' I '' I ' I
148 168 188 288
228
ELSHOLTZIA KETONE CAS# 488-05-1 MF CÍO H14 02 FW 166 DB5-0883 CN 1-Butanone, 3-methyl-l-(3-methyl-2-furanyl)- (9CI) SYNONYMS Elsholtzione.
189
im
ύ
INI 124 4,1 53 65
81
I ·■ I ' »I I " I
48
68
88
151 137 I 166 I' iΊ ' ·' I' I' I 188 128 148 168 188
95
Appendix III. Ion Trap Mass Spectra
115
ELSHOLTZIONE CAS# 78173-38-3 MF CÍO H12 02 FW 164 DB5-0921 CN 3-Buten-l-one, 3-methyl-l-(3-methyl-2-furanyl)- (9CI) SYNONYMS Furan- <3-methyl-2-(3-methylbut-3-enoyl)->.
109
1007,
r% INT 53
44
65
48
136
81 77
95
I ' i"1 I
60
121 120
164 140
160
ENCECALIN
CAS# 20628-09-5 MF C14 H16 03 FW 232 DB5-2466 CN Ethanone, l-(7-methoxy-2,2-dimethyl2H-l-benzopyran-6-yl)- (9CI) SYNONYMS Ketone, 7 methoxy-2,2-dimethyl-2H-l-benzopyran-6-yl methyl.
217
INI 43
51 63 77 il
40
I
60
I.,
89
M
1 "il , ,Ι'Ι.,
|
180
145 174 185 115 131 202 ? 159 I , |Μ in, ,.ΙΙιΙι , I | ' ΐ ι | τ | ι " | ι ι"ΐ | Γ'ι ι | ι | 120 140 160 180 200
232 | ι ϊ
220
116
Part B. Appendices
ESTRAGÓLE CAS# 140-67-0 MF CÍO H12 0 FW 148 DB5-0869 CN Benzene, l-methoxy-4-(2-propenyl)- (9CI) SYNONYMS Anisóle, p-allyl- Allylanisole, p-. Chavicol methyl ether. Esdragol. Isoanethole. Methyoxyallybenzene, p-. Methyl chavicol. Chavicol, O-methyl-. Methoxyallylbenzene, 4-. Allylanisole, 4-. 3-(pMethoxyphenyl)propene. Allylmethoxybenzene, 4-.
148
OCH,
IHI 77
41
9.1
105
17 121
51
133
55 6.5
.69 H l h 88 6Θ
40
m
129
ETHYL ACETATE CAS# 141-78-6 MF C4 H8 02 CN Acetic acid ethyl ester (9CI) SYNONYMS Acetic ether. Acetidin. naphtha. Acetoxyethane.
140
160
FW 88
DB5-0177
Ethyl ethanoate.
Vinegar
43 CH3 C - 0 -CH2CH3
INT 45
47
I I I I I I I I I I
39
40
55 | II I I II II I| II 50
61 60
73 68 rt-t+fi 70
89
I I i i
90
100
117
Appendix III. Ion Trap Mass Spectra
ETHYL BENZOATE CAS# 93-89-0 MF C9 H10 02 CN Benzoic acid, ethyl ester (9CI) SYNONYMS Ethyl benzenecarboxylate.
FW 150
DB5-0801
Benzoyl ethyl ether.
185 C-0-CH2CH3
77
INI 51
122
43 r-r-
JJL.
J4_i
132 100
60
48
91
150
120
140
169
ETHYL BUTYRATE CAS# 105-54-4 MF C6 H12 02 FW 116 CN Butanoic acid, ethyl ester (9CI) SYNONYMS Ethyl butanoate. Ethyl n-butyrate. ethyl ester. Ethyl n-butanoate.
1007.
DB5-0172 Butyric acid,
43 Q CHjCHa-O^
71
INT
88 60
48
55 164 Aul 60
+ 101
100
116 120
^(CH2)2CH3
118
Part B. Appendices
ETHYL CINNAMATE
CAS# 4 1 9 2 - 7 7 - 2 MF C i l H12 02 FW 176 CN 2 - P r o p e n o i c a c i d , 3 - p h e n y l - , e t h y l e s t e r , SYNONYMS C i n n a m i c a c i d , e t h y l e s t e r , ( E ) - . cinnamate. Ethyl (E)-cinnamate.
WV.
DB5-1548 (E)(9CI) Ethyl t r a n s -
131
1β3 INI
¿-OCH.C
77 51
176
147
43 4Ö
91
63
M.
60
I "' [ ' Γ ' I ' " 1
88
10Θ
158
115
I ' I ' Ί" ' | ' " I
120
'"|
148
16β
' I
ETHYL HEPTANOATE CAS# 106-30-9 MF C9 H18 02 FW 158 DB5-0626 CN Heptanoic acid, ethyl ester (9CI) SYNONYMS Cognac oil. Enanthylic ether. Ethyl enanthate. Ethyl heptoate. Ethyl heptylate. Ethyl oenanthate. Ethyl oenanthylate. Oenanthic ether. Ethyl n-heptanoate. 41
88 .60 55
INT
CHJCHJ-O
V
(CH 2 ) 5 CH 3
73 101 113
131 40
60
100
120
159
140
160
Appendix III. Ion Trap Mass Spectra
119
ETHYL HEXANOATE CAS# 123-66-0 MF C8 H16 02 FW 144 DB5-0418 CN Hexanoic acid, ethyl ester (9CI) SYNONYMS Ethyl caproate. Caproic acid ethyl ester.
m
43 CH3CH2-0^
^(CH 2 ) 4 CH 3
88
INI
60 55 I
lüLuJ 40
99
73
115 1
60
j d I '
|
100
145
129
ETHYL HYDROQUINONE CAS# 2349-70-4 MF C8 H10 02 CN 1,4-Benzenediol, 2-ethyl- (9CI) SYNONYMS Ethylhydroquinone, 2-.
140 160
FW 138
DB5-1427
138
1687, CH 2 CH 3
123
INI 79
67 41 il"
919,5
53
109
il
60
1
r
r*T-
128
'
i ' Ί 140
Part B. Appendices
120
ETHYL OCTANOATE CAS# 106-32-1 MF CÍO H20 02 FW 172 CN Octanoic acid, ethyl ester (9CI) SYNONYMS Ethyl caprylate. Ethyl n-octanoate. Caprylic acid, ethyl ester.
DB5-0870
', 41
88
C H j C H 2 - 0 / "^(CH 2 ) e CH 3
57
INT
101
73
69
127 83
48
68
173
143
109
80
128
I •' ii '' II 'i '"I 148 168
i
ETHYL PENTANOATE CAS# 539-82-2 MF C7 H14 02 FW 130 DB5-0266 CN Pentanoic acid, ethyl ester (9CI) SYNONYMS Valeric acid, ethyl ester. Ethyl valerate. Ethyl n-valerate.
im, 41 CHJCHJ-O-^"
"^(CHJ)JCHJ
57 INI
45
73 64
T 48
88
68 78
181 131
Hi , H
68
128
Appendix III. Ion Trap Mass Spectra
121
ETHYL PROPIONATE CAS# 105-37-3 MF C5 H10 02 FW 102 CN Propanoic acid, ethyl ester (9CI) SYNONYMS Propionic ester. Propionic ether. ethyl ester. Ethyl propanoate.
DB5-0126 Propionic acid,
57
100'/
CH3CH2-Cr
CH2CH3
INI 45 43
74
1Θ2 83
5? 6,4.6.8
40
68
m
ETHYL SALICYLATE CAS# 118-61-6 MF C9 H10 03 FW 166 DB5-1051 CN Benzoic acid,2-hydroxy-,ethyl ester (9CI) SYNONYMS Salicylic acid, ethyl ester. Ethyl o-hydroxybenzoate. Salicylic ether. Sal Ethyl. Ethyl 2-hydroxybenzoate. Mesotol. Salotan. (Ethoxycarbonyl)phenol, o-.
128
100/,
c
92
C - 0CH 2 CH 3
INT
166
43 4«
53
65 77 6β
1
1
l""
131138
193 | ' Ί'
120
152 I
140
160
122
Part B. Appendices
EUDESMOL
CAS# 4 7 3 - 1 6 - 5 MF C15 H26 0 FW 222 DB5-2000 CN 2 - N a p h t h a l e n e m e t h a n o l , l , 2 , 3 , 4 , 4 a , 5 , 6 , 8 a - o c t a h y d r o .alpha.,.alpha.,4a,8-tetramethyl-, [2R-(2.alpha.,4a.alpha., 8a.beta.)](9CI) SYNONYMS S e l i n e n o l , . a l p h a . - . Eudesm-3-en-ll-ol.
59
INI 41 149 161
91 79 67
187 119
189 204
133 175
| ' I ' | ' I ' | ' I ' | ' I ' | ' I ' | ' I
60
80
100 120 140 160 180 200
.
220
EUDESMOL CAS# 473-15-4 MF C15 H26 0 FW 222 DB5-1993 CN NAME 2-Naphthalenemethanol, decahydro.alpha.,.alpha.,4a-trimethyl-8-methylene-, [2R-(2.alpha.,4a.alpha.,8a.beta.)]- (9CI) SYNONYMS Selinenol, .beta-. Eudesm-4(14)-en-ll-ol.
59
INI 149
41
67 79
»
108
122 ΊΙ 1.lii|H'. . l 4 - . ' | i . i ii
]L_dJ
40
133
60
τπ
rn
120
164
■J-U 140
160
189 204 | 'Ί' I' ' ' I 180 200 220
123
Appendix III. Ion Trap Mass Spectra
EUDESMOL CAS# 1209-71-8 MF C15 H26 0 FW 222 DB5-1951 CN 2-Naphthalenemethanol, 1,2,3,4,4a,5,6,7octahydro-.alpha.,.alpha.,4a,8-tetramethyl-, (2R-cis)(9CI) SYNONYMS Eudesm-4-en-ll-ol. Machilol. Selinenol. Uncineol.
161
189
133 INT
43
59 8.1 9.1
119
67 ' I μ-J ' '
40
204
105
u 6Θ
149 175
III .III
120 140
80
'I'i' I 200 220
160 180
EOGENOL CAS# 97-53-0 MF CÍO H12 02 FW 164 DB5-1279 CN Phenol, 2-methoxy-4-(2-propenyl)- (9CI) SYNONYMS Allylguaiacol, 4-. Caryophyllic acid. Eugenic acid. Phenol, 4-allyl-2-methoxy-. Allylguaiacol, p-. Eugenol, p-. Methoxy-4-allylphenol, 2-. Hydroxy3-methoxyallylbenzene, 4-. Methoxy-1-hydroxy4-allylbenzene, 2-. Hydroxy-5-allylanisole, 2-.
164
108/, 0CH 3
INI 77
55 41 5.1
65 I , llllln,
40
60
,i
91
103
ill llii,
100
121 1? i iiilll
120
149 137 I,
140
,ΙιΙι
160
124
Part B. Appendices
EUGENYL ACETATE CAS# 93-28-7 MF C12 H14 03 FW 206 CN Phenol, 2-methoxy-4-(2-propenyl)-, acetate SYNONYMS Phenol, 4-allyl-2-methoxy-, acetate. Acetyleugenol. Eugenol acetate.
DB5-1701 (9CI) Aceteugenol.
1(4
43 INI
55 65 77
91
γ 121 115
J-rJ,
40
149
131
J_i
i ' I ' i 'I
120
60
140
287
' f
i ■ i ' i ' | 'Ί ' |
160
180
200 220
EUPATORIOCHROMENE CAS# 19013-03-7 MF C13 H14 03 FW 218 DB5-2240 CN Ketone, 7-hydroxy-2,2-dimethyl -2H-l-benzopyran-6-yl methyl (9CI) SYNONYMS Desmethylencecalin.
283
18ft
HO'
INT 185
43 5,1 48
69 7 60
oí 103 100
ns
128
120
.., 140
1M
.,,
160
188
218 200 228
Appendix III. Ion Trap Mass Spectra
125
EVODONE
CAS# 3 0 5 5 7 - 6 6 - 5 MF CIO H12 02 FW 164 DB5-1236 CN 4(5H)-Benzofuranone,6,7-dihydro-3,6-dimethyl-,(.+-.)(9CI) SYNONYMS Mentha-4,8-dien-3-one, 5,9-epoxy-, (.+-.)-, p-·
122
100X
94
66
INT
164
41 51 h„ 111 i ,ill 6β 40
77
183T-t- 1 135 149 I ' | ' I '| 120 140 160
FARNESENE
CAS# 5 0 2 - 6 1 - 4 MF C15 H24 FW 204 DB5-1657 CN 1 , 3 , 6 , 1 0 - D o d e c a t e r a e n e , 3 , 7 , 1 1 , t r i m e t h y l - , (E,E)(9CI) SYNONYMS trans-2,6,10-Trimethyl-2,6,9,11-dodecatetraene. Farnesene. Farnesene,.alpha.-trans-trans-. Farnesene, t r a n s - . a l p h a . - . Farnesene, (E,E)-.alpha.-.
1037,41
93 79 55
ΙΛ L i 48
60
«
107
119 133
T
100
120
14?
161
189
I "' | ' I ' I ' I ' 1 ' I ' | M ' I
140
160
180
200 220
126
Part B. Appendices
FARNESENE < C I S - B E T A - >
CAS# 2 8 9 7 3 - 9 7 - 9 MF C15 H24 FW 204 DB5-1537 CN 1 , 6 , 1 0 - D o d e c a t r i e n e , 7 , 1 1 , d i m e t h y l - 3 - m é t h y l è n e - , (Z)SYNONYMS F a r n e s e n e , ( Z ) - . b e t a . -
ÍW,
(9CI)
41
69
INT 91 77
55
m
185 120 133
189 284
147
48
68
' | ' I ' | ' I ' I ■ I ' I ' I ' I ' I ' I ' I ' I ' I
88
188 128 148 168 188 288
FARNESENE
CAS# 1 8 7 9 4 - 8 4 - 8 MF C15 H24 FW 204 DB5-1701 CN 1 , 6 , 1 0 - D o d e c a t r i e n e , 7 , 1 1 , d i m e t h y l - 3 - m e t h y l e n e - , (E)SYNONYMS F a r n e s e n e , ( E ) - . b e t a . - .
mv. 41 69 91
INI
77 55
ψ
161
128 133
284
147 1
48
68
I ' I ' | ' I ' I ' I ' I ' " I ' I' ' I ' I ' I ' I '
88
188
128
148
168
188
288
(9CI)
Appendix III. Ion Trap Mass Spectra
127
FARNESOL CAS# 16106-95-9 MF C15 H26 O FW 222 DB5-2141 CN 2,6,10-Dodecatrien-l-ol, 3,7,11,trimethyl- (Z,Z)- (9CI) SYNONYMS Farnesol, (2Z,6Z)-. Farnesol, (Z,Z)-. Farnesol, eis-.
m·/, 4i
69
81 55
95 107 I
40
60
80
121
|'I' f
ψ
149 i??
177187
208
I"1" | ' I ' | ' I ' | ' I ' | ' I ' |
100 120 140 160 180 200 220
FARNESOL CAS# 3790-71-4 MF C15 H26 O FW 222 DB5-2106 CN 2,6,10-Dodecatrien-l-ol,3,7,ll,trimethyl-, (Z,E)- (9CI) SYNONYMS 2-cis,6-trans-Farnesol. Farnesol, (Z,E)-. Farnesol, (2Z,6E)-.
«41 69
81 55 40
60
93 l
f, 121
-n-i-j
100
Ψ 1I« ¥
179189 207
I' |'I'I 'I' I'I '
120 140 160 180 200 220
Part B. Appendices
128
FARNESOL CAS# 3879-60-5 MF C15 H26 O FW 222 DB5-2201 CN 2,6,10-Dodecatrien-l-ol, 3,7,11-trimethyl-, (E,Z)- (9CI) Farnesol (E,Z)-. SYNONYMS Farnesol, (2E,6Z)-.
im 4i
69
84 53
Li
48
95 107
ψ 133 149 161 177 285 I' i ' 1 ' i Ί ' Ί ' IT ^ T 120 140 160 180 200 220 1
6β
80
FARNESOL CAS# 106-28-5 MF C15 H26 O FW 222 DB5-2159 CN 2,6,10-Dodecatrien-l-ol, 3,7,11-trimethyl-, (E,E)- (9CI) SYNONYMS Farnesol, trans-. Farnesol, 2-trans,6-trans-. Farnesol, (2E,6E)-. Farnesol, (E,E)-.
100/, 41
69 INI
81 53 H-f
40
60
93
107 121
135 149 161
189
| H ' | I 'I ' I ' | ' I ' | ' I ' |
100
120 140 160 180 200
Appendix III. Ion Trap Mass Spectra
129
FARNESYL ACETATE < C I S ,
TRANS->
CAS# 4 0 2 6 6 - 2 9 - 3 MF C17 H28 02 FW 264 CN 2 , 6 , 1 0 - D o d e c a t r i e n - l - o l , 3 , 7 , 1 1 - t r i m e t h y l - , (9CI) SYNONYMS F a r n e s y l a c e t a t e , 2 Z , 6 E - .
DB5-2368 a c e t a t e , (Z,E)-
100/41
119 Π133147161 .Η'T
150
189 18? 2B4 284
260
250
300
FARNESYL ACETATE CAS# 4128-17-0 MF C17 H28 02 FW 264 DB5-2419 CN 2,6,10-Dodecatrien-l-ol, 3,7,11-trimethyl-, acetate, (E,E)- (9CI) SYNONYMS Farnesyl acetate, 2-trans-6-trans-. Farnesyl acetate, (2E,6E)-. Farnesol acetate, trans,trans-
160X41
69
INT 93 53
i| 5Θ
107 121 136
liiLu 100
161 I
189
l f l I l I ' 1·
150
200
I 'I' I' I■ |'I' I' I' I'|
250
300
130
Part B. Appendices
PENCHENE CAS# 471-84-1 MF CIO H16 FW 136 DB5-0337 CN Bicyclo[2.2.1]heptane, 7,7-dimethyl2-méthylène(9CI) SYNONYMS Fenchene. Norbornane, 7,7-dimethyl-2-methylene-
93
Qf 121
79
IHI
167
43 55
«
136
1Θ3 40
60
80
T—i—|
ι—|—r-
190
120
140
FENCHOL CAS# 14575-74-7 MF CÍO H18 O FW 154 DB5-0664 CN Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, endo- (9CI) SYNONYMS Norbornanol, 1,3,3-trimethyl-, endo-. Fenchol, .alpha.-.
81
100/.
INI 43 67 57 93 98 40
60
80
1 121
120
137 140
160
180
131
Appendix III. Ion Trap Mass Spectra
FENCHOL CAS# 22627-95-8 MF CIO H18 O FW 154 DB5-0673 CN Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, exo- (9CI) SYNONYMS Norbornanol, 1,3,3-trimethyl-, exo-, 2-. Fenchol, .beta.-. Fenchol, exo-.
81
ÓC
43
55
67 93
48
111 121
Ί ' i ' Γ'
68
L89
128
139 148
168
188
FENCHONE
CAS# 1195-79-5 MF CÍO H16 O FW 152 DB5-0605 CN Bicyclo[2.2.1]heptan-2-one, 1,3,3-trimethyl- (9CI) SYNONYMS Norbornanone, 1,3,3-trimethyl-, 2-. 1,3,3-Trimethylnorcamphor.
81
108X
INI
41
69 53
h
à\f
,,,,Ι
1 1,1 I . , 1 ,
' '1 • 1 ' ι ' 43 68
· \ · ι " ' | 1. "ι
813
91
109
137 153 Ι' ι 1 . ι . 1 . ι · ι . ' ' 1 168 108 128 148 ι i
.1
lui
132
Part B. Appendices
FENCHYL ACETATE CAS# 4057-31-2 MF C12 H20 02 FW 196 DB5-0930 CN Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, acetate, endo(9CI) SYNONYMS Norbornanol, 1,3,3-trimethyl-, acetate, endo-, 2-. Fenchyl acetate, .alpha.-
100·/. 43 0
(F
II
k 0CCH,
81
INT
93
55 6?
107
121
136
li , .illlil
40
100
6fl
120 140 16Θ 180
200
FENCHYL ACETATE CAS# 56282-46-3 MF C12 H20 02 FW 196 DB5-0964 CN Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, acetate, exo- (9CI) SYNONYMS Norbornanol, 1,3,3-trimethyl-, acetate, 2-.
im 43
Φ
0
II
.OCCHj
81
INI
55 W n LI i , ,
40
T 60
67
121
93
107 1
136
Iπ ' I " Ί ' 180 120 140
1
| ' I ' | ' I ' I '
160
180
200
Appendix III. Ion Trap Mass Spectra
133
FURFURYL BUTYRATE CAS# 623-21-2 MF C9 H12 03 FW 168 DB5-0804 CN Butanoic acid, 2-furanylmethyl ester (9CI) SYNONYMS Butyric acid, furfuryl ester. Furfuryl alcohol, butyrate. Furfuryl butyrate, 2-. Furfuryl n-butyrate, 2Furfuryl n-butyrate.
81
my,
~(CHj)2CH3
m 41
53
98
168
71 ,
, ' I ' | ' I ' | ' I ' | ' I ' | ' I ' | 'I
40
68
86
109 120 140 168
' I
188
FURFURYL HEPTANOATE CAS# 39481-28-2 MF C12 H18 03 FW 210 DB5-1560 CN Heptanoic acid, 2-furanylmethyl ester (9CI) SYNONYMS Heptanoic acid, furfuryl ester.
81
180/.
/°\ /\ ^c^ ¿
If
°
(CH2)5CHj
INI 41 53
40
98 69 -p-r
60
113 123 137
167
210
| ' I ' I' 1 I ' I ' I ' I ' I ' I ' I ' I ' I ' I
108
120 140 160 180 200
220
Part B. Appendices
134
FURFURYL HEXANOATE CAS# 39252-02-3 MF Cil H16 03 FW 196 DB5-1309 CN Hexanoic acid, 2-furanylmethyl ester (9CI) SYNONYMS Hexanoic acid, furfuryl ester.
81 "(CH 2 ) 4 CH 3
INT
41
53
98 £9 JlL.
60
40
T
109 1?3
4""| ' I ' | ' I ' | ' 180
167 I
196
-A
180 200
120 140 160
FURFURYL OCTANOATE CAS# 39252-03-4 MF C13 H20 03 FW 224 DB5-1803 CN Octanoic acid, 2-furanylmethyl ester (9CI) SYNONYMS Octanoic acid, furfuryl ester.
81
IW,
W //
"(CH 2 ) e CH 3
INI 41 53
98 67
40
Γ A -'
60
107 '
100
125 137 151 167
224
I 'i■ |·i .
120 140 160 180 200 220
Appendix III. Ion Trap Mass Spectra
135
FURFURYL PENTANOATE CAS# 36701-01-6 MF CÍO H14 03 FW 182 DB5-1056 CN Pentanoic acid, 2-furanylmethyl ester (9CI) SYNONYMS Furfuryl valerate.
1607
81 S
ν ^ ^ Ο ^ ^(CH2)3CH3
INI.
41 5|3
98
lnjJ
r"H""i
Ί T
69
1 l ^1 ' 1
Ύ "| 1
60
80
109
182 1
,
| ' 1 ' | ' 1 ' | ' 1 ' | ' 1 ' | ' 1
100
120 140 169 180
FURFURYL PROPIONATE CAS# 623-19-8 MF C8 H10 03 FW 154 DB5-0597 CN 2-Furanmethanol, propanoate (9CI) SYNONYMS Furfuryl alcohol, propionate. Furanmethanol propionate, 2-.
81
1607,
W //
^CH 2 CH 3
INT 53 98
41
57
154
69
. I.
48
£0
100
120
i ' I '
149
160
136
Part B. Appendices
GERANIAL CAS# 141-27-5 MF CIO H16 O FW 152 DB5-1057 CN 2,6-Octadienal, 3,7-dimethyl-, (E)- (9CI) SYNONYMS Citral a. Geranaldehyde. Citral, trans-. Citral, .alpha.-, trans-3,7-Dimethyl-2,6-octadienal. Citral, (E)-.
109'/
41
INI
69
53
il
40
83
9.5
III,
,ιιΙ,.ι,
59
■ lililí- 1
99
60
109 1"Ί
123 i
137
120
140
152
160
GERANIOL
CAS# 106-24-1 MF CÍO H18 O FW 154 DB5-1018 CN 2,6-Octadien-l-ol, 3,7-dimethyl-, (E)- (9CI) SYNONYMS Geranyl alcohol. Guaniol. Lemonol. Geraniol, trans-.beta.-. Geraniol, (E)-.
108/ 41
69 INT
81
53
93
I hi I, I II
40
60
80
100
111 123 120
139
1
I'iΊ ' 140 160
180
137
Appendix III. Ion Trap Mass Spectra GERANYL ACETATE
CAS# 1 0 5 - 8 7 - 3 MF C12 H20 02 FW 196 DB5-1352 CN 2 , 6 - O c t a d i e n - l - o l , 3 , 7 - d i m e t h y l - , a c e t a t e , ( E ) (9CI) SYNONYMS A c e t i c a c i d g e r a n i o l e s t e r . t r a n s - 3 , 7 - D i m e t h y l 2,6-octadien-l-yl acetate. Geraniol a c e t a t e . Bay p i n e (oyster) o i l . Geranyl e t h a n o a t e .
1607, 41
69
93
53 40
M h+4-
1Θ7
121
136
I ' | "' I ' I ' I ' I ' I ' I ' I ' I
60
120
140
160
180 200
GERANYL ACETONE
CAS# 3 7 9 6 - 7 0 - 1 MF C13 H22 O FW 194 DB5-1525 CN 5 , 9 - U n d e c a d i e n - 2 - o n e , 6 , 1 0 - d i m e t h y l - , ( E ) (9CI) SYNONYMS G e r a n y l a c e t o n e , t r a n s - . trans-6,10-Dimethyl-5,9-undecadien-2-one. Geranylacetone, (E)-.
'. 43
INI 69 53 40
WJ 60
81 93
,ι.Ι,Ι
107 121 136 ψ ΐ 6 ΐ
,1.1
100
ψ
17?
120 140 160 180 200
138
Part B. Appendices
GERANYL N-PROPIONATE
CAS# 1 0 5 - 9 0 - 8 MF C13 H22 02 FW 210 DB5-1581 CN 2 , 6 - O c t a d i e n - l - o l , 3 , 7 - d i m e t h y l - , p r o p a n o a t e , ( E ) (9CI) SYNONYMS t r a n s - 3 , 7 - D i m e t h y l - 2 , 6 - o c t a d i e n y l p r o p i o n a t e .
«41 69
CH 2 0CCH 2 CH 3
57
INI 93
121
4Θ
136
107
IM—OU U
68
88
P
| ' Ί ' |"' I '"| ' 1 ' | ' I ' | ' I ' I ' I ' I
189 120 140 160 188 280
228
GERANYL TIGLATE CAS# 7785-33-3 MF C15 H24 02 FW 236 DB5-2113 CN 2-Butenoic acid, 2-methyl-, 3,7-dimethy1-2,6-octadienyl ester, (E,E)- (9CI) SYNONYMS Tiglic acid, trans-3,7-dimethyl-2,6-octadienyl ester. Tiglic acid geranyl ester.
100741 0
II
69
CH,OCC=CHCH,
83
I
CH 3
55 93
121 136
1Θ7
I ' | ' I '
48
68
188
128
148
168
188 288
228
Appendix III. Ion Trap Mass Spectra
139
GERMACRENE B CAS# 1 5 4 2 3 - 5 7 - 1 MF C15 H24 FW 204 DB5-1632 CN 1 , 5 - C y c l o d e c a d i e n e , l-5-dimethyl-8-(l-methylethylidene)· (E,E)- (9CI) SYNONYMS Germacra-l(lO),4,7(ll)-triene, (E,E)-.
93
121 41
79
107
67 53
161 133
40
189
147
I ' 1 ' Π | " H ' "I'"' I "■' I ' M j 1 ' I ' I ' Ί ' |"' I ' I
80
100 120 140 160 180 200
GERMACRENE D CAS# 23986-74-5 MF C15 H24 FW 204 CN 1,6-Cyclodecadiene, l-methyl-5-methylene8-(l-methylethyl)-, [S-(E,E)](9CI) SYNONYMS G e r m a c r a - l ( l O ) , 4 ( 1 5 ) , 5 - t r i e n e , ( - ) -
100X
204 209
91
41
220
DB5-1594
161
105
79
INT
13
55 6.7
147
40
120
204
I" 1 | ' " I ' | " i I ' I ' I ' I ' I ' I
140 160 180 200
220
140
Part B. Appendices
GERMACRENE D-4-OL CAS# 74841-87-5 MF C15 H26 O FW 222 DB5-1821 CN 2,7-Cyclodecadien-l-ol, 1,7-dimethyl-4-(l-methylethyl) · [1S-(1R*,2E,4R*,7E)]- (9CI) SYNONYMS Germacrenol. Hydroxy germacra-l(10,5-diene) <4-beta>. Germacrene D, alcohol.
81
m·/. 43
INI 185
55 67
123
161 133
1ÜJO |M
40
| ' π ι 'ι
68
188
H?
189
lu
' ' Γ ' 128 148 168
l
I
284
' i' I 1 i
I Ί
188
288 220
GERMACRONE CAS# 6902-91-6 MF C15 H22 O FW 218 DB5-2097 CN 3,7-Cyclodecadien-l-one,3,7-dimethyl-10(1-methylethylidene)-, (E,E)(9CI) SYNONYMS G e r m a c r a - 3 , 7 ( 1 1 ) , 9 - t r i e n - 6 - o n e , ( E , E ) - .
100'/
187 67
INI
41 53
135
91 79
121
175
147 Ulli
40
60
i
128
i Ί
148
287 218
' | ' I ' | ' I ' | 4' IJ ' , |
168
188
288 228
141
Appendix III. Ion Trap Mass Spectra
GLOBULOL CAS# 51371-47-2 MF C15 H26 O FW 222 DB5-1841 CN lH-Cycloprop[e]azulen-4-ol, decahydro-1,1,4,7-tetramethyl-, (la.alpha.,4.alpha.,4a.alpha.,7.alpha., 7a.beta.,7b.alpha.)-(.+-.)- (9CI) SYNONYMS None known.
1037,
43
INI
55
67
81
93 19? 121
40
60
80
u 100
r r r n
L4 120
133 I f
161 179
i ' I 'Ί
140
160
IM
180
205
i ' I ' i
200
220
GOSSONOROL CAS# 92691-77-5 MF C15 H22 O FW 218 DB5-1969 CN Benzenemethanol, .alpha.,4-dimethyl-.alpha.(4-methyl-3-pentenyl)- (9CI) SYNONYMS None known.
1B07,
43
INI 135 55
I
40
«?
77 ,111, .i.l.l Γ* I I, 60
1,
91 I
105
JJU l.lli I ' | ' I ' I ' I
100
157
119 143 4-
185
I ' i Ί J-' i
200
120 140 160 180 200
142
Part B. Appendices
GUAIAZULENE MF C15 H18 FW 198 DB5-2267 CAS# 489-84-9 CN Azulene, l,4-dimethyl-7-(l-methylethyl)- (9CI) SYNONYMS Azulon. 1,4-Dimethyl-7-isopropylazulene. Silazulon. Azulene, 7-isopropyl-l,4-dimethyl-. 3,8-Dimethyl-5-(2-propyl)azulene. 7-Isopropyl-l, 4-dimethylazulene. Eucazulen. Kessazulen. Purazulen. Azulen-Beris. Uroazulen. Azunol. Cuteazul.
100'/
183
198
INI 153 41 51 (3 JL 4Θ
115
77
128
89
^
,. 102
168
142
| ' I ' | Ί ' I' 1 I""'' | I ' I""1 I '"'I '
60
90
120 140 168 180
200
GÜAIENE MF C15 H24 FW 204 DB5-1491 CAS# 3691-12-1 CN Azulene, 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 - o c t a h y d r o - l , 4-dimethyl-7(1-methylethenyl)-, [IS-(1.alpha.,4.alpha.,7.alpha.)](9CI) SYNONYMS G u a i a - 1 ( 5 ) , 1 1 - d i e n e .
105
m/, 91
41 79
67
INI
147 55
40
60
133
100
120
140
161
160 189
189 204
n-
143
Appendix III. Ion Trap Mass Spectra
GUAIOL CAS# 4 8 9 - 8 6 - 1 MF C15 H26 O FW 222 DB5-1873 CN 5 - A z u l e n e m e t h a n o l , 1,2,3,4,5,6,7,8-octahydro.alpha.,.alpha.,3,8-tetramethyl-, [3S-(3.alpha., 5.alpha.,8.alpha.)](9CI) SYNONYMS Champaca camphor. Champacol. Guai-1(5)-en-ll-ol. Guaiac a l c o h o l .
59
m/.
161 1G5 43
79 93
119 67
68
I
133
149
189 284
175
| '"' P | ' H ' Ί"1 I'"' I ' I ' H I ' | ' Ί ' I"1 I ' | ' I
88
188 128 148 168 188 288
228
GURJUNENE CAS# 4 8 9 - 4 0 - 7 MF C15 H24 FW 204 DB5-1421 CN l H - C y c l o p r o p [ e ] a z u l e n e , l a , 2 , 3 , 4 , 4 a , 5 , 6 , 7b-octahydro-l,1,4,7-tetramethyl-, [laR-(la.alpha., 4.alpha.,4a.beta.,7b.alpha.)](9CI) SYNONYMS None known.
185
mv, 91
INT 55
13 67 77
189 147 175
1
' I'"' I" ' | ' H 48 68
1
1
I'"' I I" "'! Γ"|"ΐ"Π | H ' f | ι | '"| ' |"'i | ι 88 188 128 148 168 188 288 228
144
Part B. Appendices
GURJUNENE CAS# 17334-55-3 MF C15 H24 FW 204 DB5-1475 CN lH-Cycloprop[a]naphthalene, la,2,3,5,6,7, 7a,7b-octahydro-l,l,7,7a-tetramethyl-, [laR-(la.alpha., 7.alpha.,7a.alpha.,7b.alpha.)](9CI) SYNONYMS A r i s t o l e n e , 1 ( 1 0 ) - , ( + ) - . Calareñe. Aristolene, (+)-.delta.1(10)-.
161
INI
41
185
91 5.5 67
77
133 147
1
40
119
68
189
204
". H',-mHi . ill. . | ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I
100
120
140
160
180
200 220
GURJUNENE CAS# 22567-17-5 MF C15 H24 FW 204 DB5-1575 CN Azulene, 1,2,3,3a,4,5,6,7,-octahydro-l, 4-dimethyl-7-(1-methylethenyl)-, [1R-(1.alpha.,3a.beta.,4.alpha.,7.beta.)]- (9CI) SYNONYMS l.beta.,4.beta.H,10.beta.H-Guaia-5,11-diene.
185 81
41
55
161
67 133
u 40
68
147
189 284 175
min ..i
I ' "| ' I ' i i " i i i" ■ i r i i Ί ■ i 1
180
120
140
160
180
200 220
Appendix III. Ion Trap Mass Spectra
HENEICOSANE CAS# 629-94-7 MF CN Heneicosane (9CI) SYNONYMS Uneicosane.
145
C21 H44
FW 296
DB5-2931
1BBX 57 CH 3 (CH 2 ) 1 9 CH 3
41
71
INI
85
97
t.Îfmq'
W4 I""' | T | I'T ' l""'l '""p'l1"1 P"l 'Ί ' f'l ' I ' I ' I ' | ' I ' I ' I ' I ' | ' I ' I ' I Ί '
50
ICQ
150
HEPTÄDECANE CAS# 629-78-7 MF CN Heptadecane (9CI) SYNONYMS None known.
208
258
C17 H36
308
FW 240
DB5-2113
m/, 57 CH 3 (CH 2 ) 1 5 CH 3
71 INI
85
97
I Ψ 125
58
I
I ■'"!"' P ' l '""|" l"'1 I'1 '
I
I
I
I
158
I
I
I
I
'
|
280
'
I
'
I
'
I
'
Part B. Appendices
146
HEPTANOL CAS# 111-70-6 MF C7 H16 O FW 116 DB5-0366 CN 1-Heptanol (9CI). SYNONYMS Heptyl alcohol. Enanthic alcohol. Hydroxyheptane, 1-. Heptyl alcohol, n-. Gentanol. Heptan-1-ol, n-.
im 4i CH 3 (CH 2 ) e OH
55 57
INI
79
43
97
83
45
40
120
HEPTANONE < 2 - >
CAS# 110-43-0 MF C7 H14 O FW 114 DB5-0254 CN 2-Heptanone (9CI) SYNONYMS Amyl methyl ketone. Methyl amyl ketone. Methyl n-amyl ketone. Methyl pentyl ketone. Pentyl methy] ketone. Butylacetone. Methyl n-pentyl ketone. Methylhexanal, 1-.
43
188'/
CH 3 C(CH 2 ) 4 CHj
INI 58
41 58 40
71 69173
55 68
—r^—r
85
99 188
147
Appendix III. Ion Trap Mass Spectra
HEPTANONE <2-METHYL-4-> CAS# 626-33-5 MF C8 H16 O CN 4-Heptanone,2-methyl(9CI) SYNONYMS Isobutyl propyl ketone.
DB5-0296
FW 1 2 8
41 CH3CH2CH2CCH2CHCH3
57
CH,
INI 71
85
113
51 48
60
100
HEPTANONE <3-METHYL-4-> CAS# 15726-15-5 MF C8 H16 O CN 4-Heptanone,3-methyl(9CI) SYNONYMS None known.
100/
128 ,-lÜr-
120
140
DB5-0304
FW 1 2 8
43 CHjCH 2 CH 2 CCHCH 2 CHj CH,
INI
57 71
74
£0
128
85
100
120
140
148
Part B. Appendices
HEXADECANE CAS# 544-76-3 MF CN Hexadecane (9CI) SYNONYMS Cetane.
18BX
C16 H34
FW 226
DB5-1885
57 CH 3 (CH a ) 14 CH 3
71 INI 85
I ' I
48
97 111 14β 1 ' | H " ' I""U-4 ' I '""| ' f ' I ' I ' 1 ' I ' 1 ' I ' I ' I ' I ' I 60 80 100 120 140 160 180 200
' I ' I
220
HEXADECANOL CAS# 36653-82-4 MF C16 H34 O FW 2 4 2 DB5-2494 CN 1 - H e x a d e c a n o l (9CI) SYNONYMS C e t y l a l c o h o l . Hexadecyl a l c o h o l . Cetanol. Hexadecanol, n - 1 - . Cetylol. H e x a d e c a n o l , n - . L o x a n o l K. Palmityl alcohol. Hexadecyl a l c . , 1 - .
163/41 CHJ(CHJ),JOH
55 6.9 83
INI
97
U
111 124
P I ' I ' T ' Π I r | ' "' n I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I
58
188
158
288
258
388
149
Appendix III. Ion Trap Mass Spectra HEXADECENE CAS# 629-73-2 MF C16 H32 FW 2 2 4 DB5-1868 CN Hexadecene (9CI) SYNONYMS Hexadecylene, 1 - . Cetene, 1 - . Dialene 16. Hexadecene, . a l p h a . - . Hexadec-1-ene, n - .
166'/ 41 H2C = C H ( C H 2 ) 1 3 C H 3
55
69
INI
83
97
125 40
60
1Θ9
| ' I ' | ' I' | ' I ' | ' I ' I ' I' |'
120 140 168 180 200
220
HEXADECYL ACETATE MF C18 H36 02 FW 284 DB5-2757 CAS# 629-70-9 CN 1-Hexadecanol, acetate (9CI) SYNONYMS Cetyl acetate. Palmityl acetate. ENT 1025. Acetoxyhexadecane, 1-. Hexadecanol acetate.
1607.43 CHjC0(CH2)15CH3
INT
55
69 83 9,7
111 125
UUU
P l'i'f i TuT ' l Ί ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I M ' I ' I ' I ' I ' I ' I ' I
50
100
150
200
250
300
Part B. Appendices
150
HEXANE CAS# 110-54-3 MF C6 H14 CN Hexane (9CI) SYNONYMS Skellysolve B.
mv,
FW 8 6
DB5-0097
41 CH3(CH2)4CHj
57
43
INT
85
53
30
48
7,1 75
H4+
i i i i i i i i I I I I I i i i i i
I I I I I I | I I I I I I I I I [ I I I I I I I I I | I I I I I I I I I | I I I I I
60
50
70
80
90
100
HEXANOL < N - >
CAS# 111-27-3 MF C6 H14 O FW 102 DB5-0229 CN 1-Hexanol (9CI) SYNONYMS Hexyl alcohol. Amylcarbinol. Caproyl alcohol. Hydroxyhexane, 1-. Hexyl alcohol, n-. Pentyl-carbinol. Hexyl alcohol, 1-. Hexanol. Hexan-1-ol, n-.
m·/
41 CH3(CH2)5OH
43 5!
INT.
69
0
[-πττρτττρ
0
40
1
i l l
ll
50
85
73
1 1 1 | I I ! I | 1 I 1111 1 i| i 11 1111 11
60
yn+ητ 70
Ml|llll|llll|llll|l
80
90
100
151
Appendix III. Ion Trap Mass Spectra HEXENAL < 2 - > CAS# 505-57-7 MF C6 H10 O CN 2 - H e x e n a l (9CI) SYNONYMS H e x e n - 1 - a l , 2 -
FW 9 8
DB5-0214
41
180/,
o II
HCCH = CHCH2CH2CH3
INI
55 44
69 57
53 tTi-ri
I I I I | I I I I I
38
I I I I I I I | I
58
40
4
73
83
97
I I f I I I I I I I I
| " " I '
78
90
HEXENOL < 3 - > CAS# 544-12-7 MF C6 H12 O CN 3-Hexen-l-ol (9CI) SYNONYMS None known.
mv,
79
FW 1 0 0
DB5-0216
41 H0CH2CH2CH =CHCH 2 CH 3
67
INI
55
43
57
4 ?51
40
III
, l
ill
60
69
63
,72 7,8
82 99
152
Part B. Appendices
HEXENYL BENZOATE CAS# 25152-85-6 MF C13 H16 02 FW 204 CN 3-Hexen-l-ol,benzoate, (Z)- (9CI) SYNONYMS Hexenyl benzoate, (Z)-3-.
DB5-1809
185
W/. 67
CHjCHjCrriCCHjCHaOC-i'
77
INT
I I
H
\)
H
82
51
123 I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ■I ' I ' I '
48
68
88
188 128 148 168 188 288
228
HEXYL 2-METHYL BÜTYRATE CAS# 10032-15-2 MF Cil H22 02 FW 186 DB5-0966 CN Butanoic acid, 2-methyl-, hexyl ester (9CI) SYNONYMS Hexyl 2-methylbutanoate.
CH3CH2CHC-0(CHj)5CH3
57
183
CH,
"74 84
129 128
148
168
188
Appendix III. Ion Trap Mass Spectra
153
HEXYL ACETATE CAS# 142-92-7 MF C8 H16 02 FW 144 DB5-0439 CN Acetic acid, hexyl ester (9CI) SYNONYMS Hexyl ethanoate. Hexyl acetate, 1-. Hexyl alcohol, acetate.
188X43 o
«
CH 3 (CH 2 ) 5 -0-CCH 3
56 61 69
J-JÍ-JL 60
' ' I 128
m
140
HEXYL BUTYRATE CAS# 2639-63-6 MF CÍO H20 0 2 FW 1 7 2 DB5-0860 CN B u t a n o i c a c i d , h e x y l e s t e r (9CI) SYNONYMS B u t y r i c a c i d , h e x y l e s t e r . Hexyl b u t a n o a t e . Hexyl butanoate, n - . Hexyl n - b u t y r a t e , n - . Hexyl b u t y r a t e , n - . Hexyl b u t y r a t e , 1 - .
K 41 ■"0(CH2)5CH3
INI
71
56
68 Il , il
40
60
89
84
95
|
100
'
I
'
|
'
120
I
'
|
'
I
'
| ■
140 160
173
Part B. Appendices
154
HEXYL N-HEXANOATE CAS# 6378-65-0 MF C12 H24 02 FW 200 DB5-1352 CN Hexanoic acid, hexyl ester (9CI) SYNONYMS Hexyl caproate. Hexyl hexoate. Hexyl caproate, 1-. Hexyl hexanonate, 1-.
1607.43 CH3(CH2)5-0-C(CH2)4CHj
117
56 99 69 61 84
f ■ "'I '' |" ! I '""I ' I '"'I ' I ' I ' I ' I ' I ' I ' I ' I 60 80 100 120 140 160 180 200
40
HEXYL TIGLATE
CAS# 1 6 9 3 0 - 9 6 - 4 MF C i l H20 02 FW 184 DB5-1216 CN 2 - B u t e n o i c a c i d , 2 - m e t h y l - , h e x y l e s t e r , ( E ) (9CI) SYNONYMS C r o t o n i c a c i d , 2 - m e t h y l - , h e x y l e s t e r , ( E ) - . Hexyl t i g l a t e , n - .
MX
101
55
■"0(CHj)sCHj
INT
83
41
69 40
60
111 80
I
I
> I
> I
I»
l Ί
I
185
100 120 140 1 6 0 180
200
Appendix III. Ion Trap Mass Spectra
155
HIMACHALENE CAS# 3 8 5 3 - 8 3 - 6 MF C15 H24 FW 204 DB5-1512 CN I H - B e n z o c y c l o h e p t e n e , 2 , 4 a , 5 , 6 , 7 , 8 , 9 , 9 a - o c t a h y d r o 3,5,5-trimethyl-9-methylene-, (4aS-cis)(9CI) SYNONYMS None known.
108'/ 41
79
93
189 105 i,
55
67
133
161
2Θ4
147
175 1
4Θ
1ΘΘ
60
128
n
| ' Ί i |"i | i' | i"| i |"i | ' |
140
160
180
200 220
HUMULENE CAS# 6 7 5 3 - 9 8 - 6 MF C15 H24 FW 204 DB5-1527 CN 1 , 4 , 8 - C y c l o u n d e c a t r i e n e , 2 , 6 , 6 , 9 - t e t r a m e t h y l - , (Ε,Ε,Ε)(9CI) SYNONYMS Humulene. C a r y o p h y l l e n e , . a l p h a . - .
93
100Λ
INI 41
» 53
147
105 121
134
40
60
80
161
189 204
jj I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I
100 120 140 160 180 200
Part B. Appendices
156
HUMULENE CAS# 116-04-1 MF C15 H24 FW 204 DB5-1494 CN 1,5-Cycloundecadiene, 1,4,4-trimethyl-8-methylene-, (E,E)- (9CI) SYNONYMS None known.
81
INI 41 67 55 I A\ ,|''"l''""|'"' 111, 60
I
'■■ .
B0
Ψ HO '■ ΨI,'·». 1. 3I·3 147
163
191 284
'»',
I '""I l"|'"' I"' I ' Ί ' I""' I ' I ' Γ ' I '■
100 120 140 160 180
200
HYDROCINNAMYL ACETATE CAS# 122-72-5 MF Cil H14 02 FW 178 DB5-1314 CN Benzenepropanol, acetate (9CI) SYNONYMS Propanol, 3-phenyl-, acetate, 1-. Phenylpropyl acetate, 3-. Phenylpropyl acetate, gamma-. (3-Acetoxypropyl)benzene. Acetoxy-3-phenylpropane, 1-. Phenyl-l-propanol acetate,3-. Phenyl-1-propyl acetate, 3-
17 (CH 2 ) 3 -0-CCH 3
43
91 54
40
77 III 82 i, i, 111 i., .in, B i ¿ ,
60
1
120
177
I ' | ' I ' I ' I ' I
140
160
180
Appendix III. Ion Trap Mass Spectra
157
HYDROXY CITRONELLAL CAS# 107-75-5 MF CÍO H20 02 FW 172 DB5-1099 CN Octanal, 7-hydroxy-3,7-dimethyl(9CI) SYNONYMS Citronellal hydrate. Cyclalia. Cyclosia. 3,7-Dimethyl-7-hydroxyoctanal. Fixol. Laurine. Lilyl aldehyde. Muguet synthetic. Muguettine principle. Phixia. Citronellal, hydroxy-. 7-Hydroxycitronellal.
59 43 INI 71
81 95
55
111 121
86 60
4β
128
100
137
155
148
168
HYDROXY CITRONELLOL CAS# 107-74-4 MF CÍO H22 02 FW 174 DB5-1295 CN l,7-Octanediol,3,7-dimethyl(9CI) SYNONYMS Citronellol, hydroxy-. Dimethyl-2,8-octanediol, 2,6-,
59
188/
INI
43 55
83 69
48
68
98 189 "I ' Ί ■ 188
123
138
157
| '' i ■ Ί ' i ' | ' i ■ |
128
148
168 188
Part B. Appendices
158
HYDROXY ISOPIMARENE <8-BETA-> CAS# 14699-32-2 MF C20 H34 O FW 290 DB5-2972 CN 8a(2H)-Phenanthrenol, 7-ethenyldodecahydro-l,1,4a, 7-tetramethyl-, [4aS-(4a.alpha.,4b.beta., 7.beta.,8a.alpha.,10a.beta.)]- (9CI) SYNONYMS Podocarpan-8-ol, 13.beta.-methyl-13-vinyl, 8.beta.-. Nezukol. Sandaracopimar-l5-en-8.beta.-ol. Hydroxysandaracopimar-15-ene, 8.beta.
1007, 4:
5.5 67
INI
81
95
275 189
257
121 1
i f 166 1 ? 9 205
4
H |'I' I'I'I
50
i36
219
290
I
' I ' I ' | ' I ' I ' I ' I ' | ' I ' I ' I ' I ' | ' I ' I ' I ' I ' I
108
150
200
250
300
ÍNDOLE
CAS# 120-72-9 MF C8 H7 N FW 1 1 7 DB5-1108 CN ÎH-Indole (9CI) SYNONYMS Azaindene, 1-. Benzazole, 1-.. Benzopyrrole, 2,3Ketole.
117
O^ INI
89 63 41
50
76
60
T-nr
"·—|—'—i 100
'i—«—r 120
159
Appendix III. Ion Trap Mass Spectra
IONONE <6-METHYL-ALPHA-> CAS# 79-69-6 MF C14 H22 O FW 206 CN 3-Buten-2-one, 4-(2,5,6,6-tetramethyl2-cyclohexen-1-yl)- (9CI ) SYNONYMS Irone, .alpha.-. Irone, eis-.alpha. Methyl-.alpha.-ionone.
DB5-1688
93
mv.
121
INI 41
135
77
57
40
Γ 60
158
187
65
-t-A-
Crt=CHCCH3
I ' i I ' 'Ί ' i I' 80 100 120 140
1
177
191 206
I ' M ' | ' I' ' I 'Ί ' | 160 180 200 220
IONONE <6-METHYL-GAMMA-> CAS# 27417-37-4 MF C14 H22 O FW 206 CN 3-Buten-2-one, 4-(2,2-dimethyl6-methylenecyclohexyl)-,monomethyl deriv. SYNONYMS Methylionone, gamma-.
DB5-1591 (9CI)
135
mv, 43
CH-CHCCHj
107 INI
91 123
79 5,5 65
40
Lu | 60
I ' I ' I
80
150
1
115
1?1 206
I H ' | w' ¿I"1' | ' Ï ' | ' I ' | ' I' ' | '"I ' |
100 120 140 160 180 200
228
Part B. Appendices
160
IONONE CAS# 127-41-3 MF C13 H20 O FW 192 DB5-1460 CN 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-l-yl)(E)- (9CI) SYNONYMS Cyclocitrylideneacetone, .alpha.-. Ionone,. trans-.alpha.-. Ionone, (E)-.alpha.-
121
108/.
1
or ·
43 93 INT
77
109
53 6.5 I ' M
40
136
192
177
imii j_J 1 . "1 |, i', 1 Ί,I I' |I I I I ' l | ' i ' | ' i ' | ' i ' ]I I , ,P
69
100
120
140
160
I
180
l"i
200
IONONE CAS# 79-77-6 MF C13 H20 O FW 192 DB5-1607 CN 3-Buten-2-one, 4-(2,6,6-trimethyl1-cyclohexen-l-yl)-, (E)- (9CI) SYNONYMS Ionone, trans-.beta.-. Ionone, (E)-.beta.-
103X
43
177
CH=CHCCHj
INI 91 51
65
77 I '"" ' I
40
60
107
121
135
149 159 193 i , ,J _L ' I' i ' I' i ' I ' Γ ' 'I 120 140 160 180 200
Appendix III. Ion Trap Mass Spectra
161
IPSDIENOL CAS# 35628-00-3 MF CÍO H16 O FW 152 DB5-0743 CN 2,7-octadien-4-ol,2-methyl-6-methylene-, (S)- (9CI) SYNONYMS None known.
85
169·/
41
INI 5.5 65
91
77 40
105 100
60
119 I,
120
134 148
160
IPSENOL
CAS# 35628-05-8 MF CÍO H18 O FW 154 CN 7-Octen-4-ol, 2-methyl-6-methylene-, (S)SYNONYMS None known.
DB5-0629 (9CI)
KW, 41
67
INI
5?
85 |l i hill n],
40
60
93
9.8 107
121
-f-' 120
136 140
160
162
Part B. Appendices
ISO-ISOPULEGYL ACETATE CAS# 109010-11-9 MF C12 H20 02 FW 196 DB5-1088 CN Cyclohexanol, 5-methyl-2-(l-methylethenyl)-, acetate, (1.alpha.,2.beta.,5.beta.)- (.+-.)- (9CI) SYNONYMS Menth-8-en-3-ol, acetate, p-.
43
'0-C-CH3
INI
67
53
Ί ι . . . Milt
40
I"'" |
I'
60
107 121 136
81 93 II Lu, IIII.1.
197
,.llli
| ' Γ ' | ' I ' I ' I ' I ' I ' I ' I ' I 'I
2Ö
120 140 160 180
2Θ0
ISOBORNEOL CAS# 124-76-5 MF CÍO H18 O FW 154 DB5-0764 CN Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, exo- (9CI) SYNONYMS Isobornyl alcohol. exo-2-Hydroxy-l,7,7trimethylnorbornane.
95
100X
Φ" INI
41
67 55 59
40
60
79
107
121
136 149
|li I. , '. i ' I■ ' Ml i' I ' ' 'I ' '
100
120 140
Appendix III. Ion Trap Mass Spectra
163
ISOBORNYL ACETATE CAS# 125-12-2 MF C12 H20 02 FW 196 DB5-1100 CN Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, exo(9CI) SYNONYMS Isoborneol, acetate. Pichtosine.
m/, 43
0
II
.OCCHj
&
95
INI 121 55
67 81
U i
48
r
136 154
L_l
1
160
60
120
140
I ' | ' I ' | ' I ' |
160
180 200
ISOBUTYL SALICYLATE CAS# 87-19-4 MF Cil H14 03 FW 194 DB5-1451 CN Benzoic acid, 2-hydroxy-,2-methylpropyl ester (9CI) SYNONYMS Salicylic acid, isobutyl ester. Isobutyl o-hydroxybenzoate. Isobutoxycarbonylphenol, 2-.
IBM
120
0
CHj
X0CH 2 CHCH 3
OC INI 92 i
i:18
[ α
H40'Ίι ρ 11160|rtll
W
w*
' I ' M
1
100
120 140 160
lí 4
Ί ' 1 ' 1 ' 1 ' 1 ' I^ Γ Π
'
164
Part B. Appendices
ISOCEDRANOL <5-> CAS# 13567-45-8 MF C15 H26 O FW 222 DB5-2039 CN lH-3a,7-Methanoazulen-5-ol, octahydro-3,6,8,8-tetramethyl[3R-(3.alpha.,3a.beta.,5.beta.,6.alpha.,7.beta., 8a.alpha.)]- (9CI) SYNONYMS Cedran-9.alpha.-ol.
mv. 4i
INT
55 67 8.2 9? 109
40
60
100
161 151 133 166175 189 204 120 140 160 180 200
222
228
ISOCEDROL <6-> CAS# 19903-73-2 MF C15 H26 O FW 222 DB5-1907 CN lH-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, [3R-(3.alpha.,3a.beta.,6.beta.,7.beta.,8a.alpha.)]- (9CI) SYNONYMS Cedran-8-ol.
95
100X
43 135
INI
81 107
55 67 I
40
I ' i ' i ■ i ' i
60
8Θ
151 205
121 K-4
108 120 140
161 177 189 'I' I' | Ί ' I 220 160180 200
Appendix III. Ion Trap Mass Spectra
165
ISOELEMICIN CAS# 5273-84-7 MF C12 H16 03 FW 208 DB5-1818 CN Benzene, 1,2,3-trimethoxy-5-(1-propenyl)-, (Z)- (9CI) SYNONYMS Isoelemicin, (Z)-.
100Z
208
OCH,
193 INI 69" 41 1
53
133 5,1 105 124 118
165 177
150
id
Jill, jl Γ l I ' ι ' I ' i Ί ' i ' I ' i Ί ' i Ί ' i 'Ί" ' ι | 'Ί - | 40 60 80 100 120 140 169 180 200 220
ISOELEMICIN CAS# 5273-85-8 MF C12 H16 03 FW 208 DB5-1993 CN Benzene, 1,2,3-trimethoxy-5-(1-propenyl)-, (E)- (9CI) SYNONYMS Isoelemicin, (E)-.
208 0CH 3
CH 3 0
INI
193
44 I. lilll
40
79 91 57 1 I ' 69
1
l . l l l l . ..Hili
6'0
105
12413 3
I ,ιΙψΙΙΙι |illllil|i ,iil
I« 177
151
Ü-i |'"i l '"I ' , I ' I ' I ' |"τγΐ""|" 1 |""i"|. Γ"|'
100
120
'.· .■""■.
140
160
180
200 220
Part B. Appendices
166
ISOITALICENE CAS# 94482-89-0 MF C15 H24 FW 204 DB5-1391 cyclobuta [1,2] benzene, CN Cyclopenta [1,4] 1,2,3,3a,4,4a,7,8-octahydro-l,4,4,6-tetramethyl-, (1.alpha.,3a.beta.,4a.alpha.,8aR*)-(+)- (9CI) SYNONYMS None known.
im
119
41 91 105
55
79
68
147
284 139
| 1Π ' | ' I ' I i I ' I ' I
II, ΙΙΙΙι,,,ιΐΙιΙ
48
161
133
67 169
120 14Θ 160 180 200
ISOMENTHOL CAS# 490-99-3 MF CIO H20 O FW 156 CN Cyclohexanol, 5-methyl-2-(l-methylethyl)(1.alpha.,2.beta.,5.beta.)- (9CI) SYNONYMS Menthol, trans-l,3,cis-l,4-.
DB5-0835
K 4,
71 55
INI
40
u
67
81 95
109 60
123 138 I ' i '
120
140
160
220
Appendix III. Ion Trap Mass Spectra
167
ISOHENTHONE CAS# 491-07-6 MF CIO H18 O FW 154 DB5-0785 CN Cyclohexanone, 5-methyl-2-(1-methylethyl) ■ e i s (9CI) SYNONYMS Menthan-3-one, eis-, p-.
41
im
84
î7
LiLi
~r~\
[""1
^y-^ 60
"Ί
1 il 1
40
1 i
jiII, il 11, "Ί | " ψ
ill
i ' i ^~T^~~r
180
154
121 125 120
1
h
Γ~Γ~H 140 16Θ
100'/ 43
81 55
95
67 123
I
48
161
i
P " | · .»■!■. |".
60 88
189
i
108
1U
I ψI ■ i ■ I ■ i ■ I ■ 128 148 168 188
I " I I "I
[ [■
ISOMENTHYL ACETATE CAS# 20777-45-1 MF C12 H22 02 FW 198 DB5-1157 CN Cyclohexànol,5-methyl-2-(l-methylethyl)-,acetate, (1.alpha.,2.beta.,5.beta.)- (9CI) SYNONYMS None known.
INI
1
139
1
■
X. S
1 12
69
55
i
168
Part B. Appendices
ISOPENTYL ACETATE CAS# 123-92-2 MF C7 H14 02 FW 130 DB5-0238 CN 1-Butanol, 3-methyl-, acetate (9CI) SYNONYMS Banana oil. Isoamyl ethanoate. Isoamyl acetate. Methylbutyl acetate,3-. Pear oil. Isopentyl alcohol, acetate. Acetic acid 3-methylbutyl ester. Amyl acetate, i-. Methyl-1-butyl acetate, 3-. Isopentyl ethanoate.
100/, 43 CH,
i
O
II
CHCH2CH2OCCH3
I
CH,
INI 55
79
61
8? 91
60
100
120
ISOPENTYL ALCOHOL
CAS# 1 2 3 - 5 1 - 3 MF C5 H12 O FW 88 DB5-0134 CN 1 - B u t a n o l , 3 - m e t h y l (9CI) SYNONYMS I s o a m y l a l c o h o l . Isoamylol. Isopentanol. Methyl-4-butanol, 2-. Methyl-1-butanol, 3 - .
100'/
41 CH 3
I
CHCH 2 CH 2 0H
I
55
CH,
INI 70 45
5153
57 I I I I I I I I I I I
I I I I I I I | I I I
40
50
60
70
90
169
Appendix III. Ion Trap Mass Spectra
ISOPENTYL ISOVALERATE CAS# 659-70-1 MF CÍO H20 02 FW 172 DB5-0645 CN Butanoic acid, 3-methyl-, 3-methylbutyl ester (9CI) SYNONYMS Isovaleric acid, isopentyl ester. iso-Amyl isovalerate. Isoamyl isovalerate. Isopentyl alcohol, isovalerate. Methylbutyl 3-methylbutyrate, 3-. Isopentyl 3-methylbutyrate. Solusterol. Isopentyl 3-methylbutanoate. Methylbutyl isovalerate, 3-. Isoamyl 3-methylbutyrate.
IBS/, 43
57
70
INI 85 79 40
£0
95 103
uUt
115 120
140
180
160
ISOPENTYL N-BUTYRATE CAS# 106-27-4 MF C9 H18 02 FW 158 DB5-0540 CN Butanoic acid, 3-methylbutyl ester (9CI) SYNONYMS Butyric acid, isopentyl ester. Isopentyl alcohol, butyrate. Isoamyl butanoate. Isopentyl butyrate. Methylbutyl butyrate, 3-. Isoamyl bútylate, Isopentyl butanoate. Methylbutyl n-butyrate, 3-. Methylbutyl butanoate, 3-. Butyric acid 3-methylbutyl ester. Isoamyl butyrate.
7,
100*/ 43
S
Γ
CH3CH2CH2C0CH2CH2CH CH 3
55
60 60
89
h 79 ,1
ÎfflM
120
100
120
.
i ' I ' i ' I
140
160
Part B. Appendices
170
ISOPHYLLOCLADENE CAS# 511-85-3 MF C20 H32 FW 272 DB5-2664 CN Kaur-15-ene, (5.alpha.,9.alpha.,10.beta.)- (9CI) SYNONYMS Phylloclad-15-ene. 1H-2,10a-Ethenophenanthrene, kaur-15-ene deriv.
120
1B0Z
41 91
106
INT 55
1
A
67 79
1""1 ΓΓΙ H
50
133
272
147 Ψ
257
230 y u ill1731?7 I" P I "'""I '"I" f ' l "| ' Ί" I' 1 'Ί ' | ' I ' I ' I ' I ' |''Ί ' Γ' I 1
1
r
100
150
1
1
200
250
ISOPROPYL BUTYRATE CAS# 638-11-9 MF C7 H14 02 FW 130 DB5-0204 CN Butanoic acid, 1-methylethyl ester (9CI) SYNONYMS Butyric acid, isopropyl ester. Isopropyl butanoate. Methylethyl butanoate, 1-. iso-Propanol butyrate. Isopropyl n-butyrate.
im
43
INI
71 89 55
■+■
40
64
60
100
120
Appendix III. Ion Trap Mass Spectra
171
ISOPROPYL TIGLATE CAS# 1733-25-1 MF C8 H14 02 FW 142 DB5-0374 CN 2-Butenoic acid, 2-methyl-, 1-methylethyl ester, (E)(9CI) SYNONYMS Tiglic acid, isopropyl ester.
mr,
55 83
43
-o-c
INI 127
101
59 69
142
189 1
40
60
100
120
' I ' i
140
ISOPULEGOL CAS# 89-79-2 MF CIO H18 O FW 154 DB5-0740 CN Cyclohexanol,5-methyl-2-(l-methylethenyl)-, [1R-(1.alpha.,2.beta.,5.alpha.,)]- (9CI) SYNONYMS Menth-8-en-3-ol, (IR,3R,4S)-(-)-. Pulegol, iso-
169/ 41
67 81 INT
55
95
121 1071
40
60
100
137 120
140
160
Part B. Appendices
172
ISOPULEGYL ACETATE CAS# 109010-10-8 MF C12 H20 02 FW 196 DB5-1067 CN Cyclohexanol, 5-methyl-2-(l-methylethenyl)-, acetate, (1.alpha.,2.beta.,5.alpha.)- (·+-.)- (9CI) SYNONYMS Menth-8-en-3-ol, acetate, p-.
43
INT 81 55
10? 121
93
67
136
1 L_L I " | '""I '"I""JUil I""1' I '""I1 ' I'"1 I
1 JM 1 1
49
68
80
197
I ' I ' I ' I ' I ' I 'Ί ' I
100 120 140 160 180 200
ISOSAFROLE CAS# 17627-76-8 MF CÍO H10 02 FW 162 DB5-1229 CN 1,3-Benzodioxole, 5-(l-propenyl)-, (Z)- (9CI) SYNONYMS Benzene, l,2-(methylenedioxy)-4-propenyl-, (Z)Isosafrole, .alpha.-. Isosafrole, (Z)-.
162 103 78
INI 51
63
91
44
â. 40
60
131
LM
80
135 L
100
115 120
140
160
Appendix III. Ion Trap Mass Spectra
173
ISOSAFROLE CAS# 4043-71-4 MF CIO H10 02 FW 162 DB5-1326 CN 1,3-Benzodioxole, 5-(1-propenyl)-, (E)- (9CI) SYNONYMS Benzene, 1,2-(methylenedioxy)-4-propenyl-, (E)Isosafrole, .beta.-. Isosafrole, (E)-.
162
'/
It
51
63
|
1
, i
1
I il iLjj , 1
60
40
ί * 131
78
135
91 J
,1 ' 1' 1 ' 1 80
II
1 115 1 j
100
■ ' 1!■■ Η"Ί ι — j " 1
120
,
1' 140
J
Ιι
1
lfcíi
ITALICENE CAS# 9 4 5 3 5 - 5 2 - 1 MF C15 H24 FW 204 DB5-1402 CN C y c l o p e n t a [ 1 , 4 ] c y c l o b u t a [ 1 , 2 ] b e n z e n e , 1,2,3,3a,4,4a,7,8-octahydro-l,4,4,6-tetramethyl-, (1.alpha.,3a.alpha.,4a.beta.,8aS*)-(-)(9CI) SYNONYMS None known.
im,
INI
119
41 93 195
55 67
79 133
l ■
40
"M "
L
60
I ' |
100
V
161
204
J.
189 I.
I ' | ' I ' | 'Ί ' | ' I ' | ' Ί ' | M ' |
120 140 160 180 200
220
Part B. Appendices
174
JASMONE CAS# 488-10-8 MF Cil H16 0 FW 164 DB5-1384 CN 2-Cyclopenten-l-one,3-methyl-2-(2-pentenyl)-,(Z)- (9CI) SYNONYMS Jasmone (Z)-.
79
INK
91
INI
41
122
51
40
65
60
189
149
131 135
107
128
164
148
160
KAURENE
CAS# 34424-57-2 MF C20 H32 FW 272 DB5-2804 CN Kaurene (9CI) SYNONYMS 1H-2,10a-Ethanophenanthrene, kaurene d e r i v .
160/ 4
91
INT
55
67
79
185 257 229
58
I ' I'I
272
■ i > i >
188
258
I ' I 'I
Appendix III. Ion Trap Mass Spectra
175
LANCEOL CAS# 1 0 0 6 7 - 2 8 - 4 MF C15 H24 O FW 220 DB5-2248 CN 2 , 6 - H e p t a d i e n - l - o l , 2 - m e t h y l - 6 ( 4 - m e t h y l - 3 - c y c l o h e x e n - l - y l ) - , [ S - ( Z ) ) ] - (9CI) SYNONYMS 2 , 6 - H e p t a d i e n - l - o l , 2 - m e t h y l - 6 (4-methyl-3-cyclohexen-l-yl)-, (S)-(-)-cisLanceol,
100X 43
(Z)-.
93
79
67
INI
105
55
119
134
159 147
173 187
| ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I · I ' I ' I ' I
48
60
80
100 120 140 160 180 200
220
LANCEOL ACETATE CAS# 117898-00-7 MF C17 H26 02 FW 262 DB5-2455 CN 2,6-Heptadien-l-ol, 2-methyl-6(4-methyl-3-cyclohexen-l-yl)-, acetate [S- ( Z ) ) ] (9CI) SYNONYMS Lanceol acetate [Z].
ικ 43
119 132
91 77
105
55 67 50
145
U
\ ^ 1 7 2 Φ ¡¡M 221
I ' |' I' I' P I' I' I' I' I' I'I' i' i' i' i' i■ i' i' i■ ι'|
100
150
200
250
300
Part B. Appendices
176
LAURENENE CAS# 90025-15-3 MF C20 H32 FW 272 DB5-2479 CN Pentanleno[1,6-cd]azulene, 1,2,2a,3,4,4a,5,7,8,9,10, 10a-dodecahydro-3,3,4a,7,10a-pentamethyl-, (2a.alpha., 4a.beta.,7.beta.,10a.beta.,lObR*)-(.+-.)- (9CI) SYNONYMS Laurenene, 1-.
100Λ 41
LAVANDULOL CAS# 498-16-8 MF CÍO H18 O FW 154 DB5-0791 CN 4-Hexen-l-ol,5-methyl-2-(l-methylethenyl)-,(R)- (9CI) SYNONYMS 4-Hexen-l-ol, 2-isopropenyl-5-methyl-, (-)-.
K 4,
69
INT
81 93
53
111 123
J J | ' I13'?I ' I ' 1
Í2
160
129
140
I 160
Appendix III. Ion Trap Mass Spectra
177
LEDOL CAS# 577-27-5 MF C15 H26 O FW 222 DB5-1798 CN lH-Cycloprop[e]azulen-4-ol, decahydro-1,1,4,7-tetramethyl-, [laR-(la.alpha.,4.alpha.,4a.beta., 7.alpha.,7a.beta.,7b.alpha.)]- (9CI) SYNONYMS None known.
mv, 41
55
INT
67
111 81 93
122 147 161 189
UJ
T^T
i 'i' i
48
6Θ
100
284
I
I » ' Γ ' ' I I I I Ίr-HT-r 128 140 160 180 200
220
LIMONENE CAS# 138-86-3 MF CIO H16 FW 136 DB5-0481 CN Cyclohexene, l-methyl-4-(l-methylethenyl)- (9CI) SYNONYMS Cajeputene. Cinene. Kautschin. Nesol. Mentha-l,8-diene, p-. Limonene, .alpha.-. Dipentene. Menthadiene, 1,8-p-. Eulimen. Isopropenyl-1-methyl1-cyclohexene, 4-. Isopropenyl-1-methylcyclohexene, 4Methyl-4-isopropenylcyclohexene, 1-.
67
100'/,
93
INT
79 41
53 10?
44 40
60
T—r
80
100
121 120
136 140
178
Part B. Appendices
LIMONENE OXIDE CAS# 13837-75-7 MF CÍO H16 O FW 152 DB5-0711 CN 7-Oxabicyclo[4.1.0]heptane, l-methyl-4-(l-methylethenyl)■ (1.alpha.,4.alpha.,6.alpha.)- (9CI) SYNONYMS p-Menth-8-ene, 1,2-epoxy-, eis-. Limonene epoxide, eis-. Limonene monoepoxide, eis-. Epoxylimonene, cis-1,2-. Epoxydipentene, 1,2-.
10Θ'/ 43
67 INT 55
79
93
109
71
137 119
152
Win
40
109
60
129
14Θ
160
180
LIMONENE OXIDE CAS# 4959-35-7 MF CIO H16 O FW 152 DB5-0723 CN 7-Oxabicyclo[4.1.0]heptane, l-methyl-4-(l-methylethenyl)-, (1.alpha.,4.beta.,6.alpha.)- (9CI) SYNONYMS p-Menth-8-ene, 1,2-epoxy-, trans-. Limonene epoxide, trans-. Limonene monoepoxide, trans-.
108/
413
Ö INT.
67 55
7Íι
93
1
108
Lj Li llll. Ill Rr-r I 1 ' •P-pr"
_JjIl1 iIJi 40 r 60
' 1
80
100
L
119 128
r
135 1
'
|
140
' 1 ' |
160
' i'
' 1
180
179
Appendix III. Ion Trap Mass Spectra LINALOOL
CAS# 78-70-6 MF CIO H18 O FW 154 CN 1,6-Octadien-3-ol, 3,7-dimethyl(9CI) SYNONYMS Linalyl alcohol. Linalool, .beta.-.
DB5-0632
160/ 43
71
55
INI
93
67
121 ?.7 , W » I I ' i ' I 1ÖÖ 120
Ut.
40
60
139 I ' i ' i 148 160
LINALOOL OXIDE CAS# 5989-33-3 MF CIO H18 02 FW 170 DB5-0574 CN 2-Furanmethanol, 5-ethenyltetrahydro-, .alpha.,.alpha. 5-trimethyl-, eis- (9CI) SYNONYMS Linalool, epoxydihydro-, eis-. Linalool oxide B. Linalool B oxide. 5-Trimethyl-5-vinyltetrahydrofurfuryl alcohol, eis-.alpha.,.alpha.-. Linalool oxide I.
168'/ 43 59
55
^SCV=
71 ~
93
67 79
Un h
60
97 100
125 Ψ
120
140
153 164
160
180
180
Part B. Appendices
LINALOOL OXIDE CAS# 34995-77-2 MF CIO H18 02 FW 170 DB5-0608 CN 2-Furanmethanol, 5-ethenyltetrahydro-, .alpha.,.alpha., 5-trimethyl-, trans- (9CI) SYNONYMS Linalool oxide A. Linalool A oxide. Linalool oxide II. 5-Trimethyl-5-vinyltetrahydrofurfuryl alcohol, trans-.alpha.,.alpha.-. Linalool, epoxydihydro-, trans-.
m/, 43
59
93
55
67 71
48
79 97
69
125 137
IÖ3
120
148
153 164 T*1-
160
180
LINALYL ACETATE CAS# 115-95-7 MF C12 H20 02 FW 196 DB5-1023 CN l,6-Octadien-3-ol, 3,7-dimethyl-, acetate (9CI) SYNONYMS Acetic acid, linalool ester. Bergamiol. Bergamol. Bergamot mint oil. Linalool acetate.
I'/. 43
93 INI 55
67 105
40
UIl' 60
121 136
i ' | ' i ■ i ' i ■ i" 1 i '"i ' i ' i ' i ' i ' i ' | ' ι ' | '
80
100 120 140 160 180 200
228
Appendix III. Ion Trap Mass Spectra
181
LONGIFOLENE CAS# 475-20-7 MF C15 H24 FW 204 DB5-1404 CN 1,4-Methanoazulene, decahydro-4,8,8-trimethyl-9-methylene-, [IS-(1.alpha.,3a.beta.,4.alpha.,8a.beta.)]- (9CI) SYNONYMS Junipene. Kuromatsuene.
91 41
m
79 INI
161 9 133
55 i,7
147 ~
48
T
103
68
189 264 175
I |'I ' I' i' I ^τ T 128 140 168 188 288 228
LONGIPINENE CAS# 5989-08-2 MF C15 H24 FW 204 DB5-1638 CN Tricyclo[5.4.0.02,8]undec-9-ene, 2,6,6,9-tetramethyl(9CI) SYNONYMS None known.
119
188/
INT
41
91 55
77 65
48
68
185
133
284 147 161
189
l' i' l■i' I' ' ' I' ! ' Γ ' ' I' ' ,88 128 148 168 188 288 228
182
Part B. Appendices
MANOOL CAS# 596-85-0 MF C20 H34 O FW 290 DB5-2845 CN 1-Naphthalenepropanol, .alpha.-ethenyldecahydro-. alpha.,5,5,8a-tetramethyl-2-methylene-, [IS-[1.alpha. (S*),4a.beta.,8a.alpha.]]- (9CI) SYNONYMS Labda-8(20),14-dien-13-ol, (13R)-.
100"/, 43
95
INI
55 71 109 , 13? 147161177
i||t| 5β
257
k
272
I ' M I ' M I ' IM' I ' I ' I ' I ' I ' I I ' I ' I ' I ■ I ' I ' I ' I ' II M M |M' M
15Q
100
250
m
MANOOL < E P I - 1 3 - >
CAS# 1438-62-6 MF C20 H34 O FW 290 DB5-2660 CN 1-Naphthalenepropanol, .alpha.-ethenyldecahydro-. alpha.,5,5,8a-tetramethyl-2-méthylène-, [IS-[1.alpha. (R*),4a.beta.,8a.alpha.]]- (9CI) SYNONYMS Labda-8(20),14-dien-13-ol, (13S)-. Epimanool, 1 3 - . Epi-manool.
1007, 41
8191 55 67
i
50
137 257
105 121 145 161
187201
■|1*| I'fl |'l | l'| I f !
150
229 244 I I | 1 | I |'l I I
200
1
250
272 I'P I'I' I
Appendix III. Ion Trap Mass Spectra
183
MANOYL OXIDE CAS# 596-84-9 MF C20 H34 O FW 290 DB5-2717 CN IH-Naphtho[2,1-b]pyran, 3-ethenyldodecahydro-3,4a,7,7,10a-pentamethyl-, [3R-(3.alpha., 4a.beta.,6a.alpha.,10a.beta.,10b.alpha.)]- (9CI) SYNONYMS Labd-14-ene, 8,13-epoxy-, (13R)-. 8.alpha.,13-Epoxylabd-14-ene.
I·/43
55 Í7
INI
257
81 95 107121
191 137 M , 177 •HI , i l , lib.
, il
I ' I ' I ' I ' I ' I
58
150
MENTH-2-EN-1-OL
275
261215 I ' I ' I ' I ' I ' I ' I ' I ' I ' I
200
250
300
CAS# 29803-82-5 MF CÍO H18 O FW 154 DB5-0559 CN 2-Cyclohexen-l-ol, l-methyl-4-(l-methylethyl)-, eisSYNONYMS Menthen-1-ol, cis-2-p-.
43
INI
71 55
81
93 121 97 107
40
Í0
100
125 120
139 140
154 160
(9CI)
Part B. Appendices
184 MENTH-2-EN-1-0L CAS# 29803-81-4 MF CÍO H18 O
FW 154
DB5-0628
CN 2-Cyclohexen-l-ol, l - m e t h y l - 4 - ( l - m e t h y l e t h y l ) - , (9CI) SYNONYMS Menthen-1-ol, t r a n s - 2 - p - .
trans-
43
IW,
INI 71
55
81
67
1 121 139 107 154 I 'i I ■ i ■ i ■ I ' i ' I .09 120 1 4 0 16Θ
Ulk
48
93
60
MENTHATRIENE CAS# 18368-95-1 MF CIO H14 FW 134 DB5-0661 CN 1,3-Cyclohexadiene, l-methyl-4-(l-methylethenyl)- (9CI)
SYNONYMS M e n t h a - l , 3 , 8 - t r i e n e , p - . 91
119 134 INI
77
41 5.1
105
65 55
ιιμ 60JJl i
40
■
'
■
100
120
-1—r
140
Appendix III. Ion Trap Mass Spectra
185
MENTHOFURAN CAS# 494-90-6 MF CIO H14 O FW 150 DB5-0785 CN Benzofuran,4,5,6,7-tetrahydro-3,6-dimethyl(9CI) Menthofurane. SYNONYMS p-Mentha-3,8-diene, 3,9-epoxy-.
m
INT
79
41 5,1
91 9+5 ^
65 68
48
15β
80
1ΘΘ
121 135
120
140
160
MENTHOL CAS# 89-78-1 MF CÍO H20 O FW 156 DB5-0809 CN Cyclohexanol, 5-methyl-2-(l-methylethyl)[1.alpha.,2.beta.,5.alpha.]- (9CI) SYNONYMS Menthan-3-ol, p-, Isopropyl-5-methylcyclohexanol, 2-. Hydroxy-p-menthane, 3-. Menthyl alcohol. Hexahydrothymol. Menthacamphor. Menthomenthol. Peppermint camphor. Menthol, cis-l,3,trans-l,4-.
81
100/.
95 I HI
55
67
U^JJ
40
60
80
100
123 109 138 13 , iL * 120
140 160
Part B. Appendices
186
MENTHONE CAS# 89-80-5 MF CIO H18 0 FW 154 DB5-0761 CN Cyclohexanone, 5-methyl-2-(l-methylethyl)-, trans- (9CI) SYNONYMS Menthan-3-one, trans-, p-. Menthone, p-. Menthan-3-one, trans-, p-. Menthone, trans-.
1Θ0Χ
41
55
69
INI 84
13
97
154
79 68
125
80
■ r ' i '
100
120
Ί
· i
148
MENTHYL ACETATE CAS# 89-48-5 MF C12 H22 02 FW 198 CN Cyclohexanol, 5-methyl-2-(l-methylethyl)(1.alpha.,2.beta.,5.alpha.)- (9CI) SYNONYMS Menthol acetate.
DB5-1124 acetate.
160% 43
8,1 95
INI 123 13
55 67
109 1
40
l
M |
"|
60
'""I'
100
120
Γ '"'I ' I ' | '
140
160
180
.
16β
20O
Appendix III. Ion Trap Mass Spectra
187
METHYL ANTHRANILATE CAS# 134-20-3 MF C8 H9 N 02 FW 151 DB5-1232 CN Benzoic acid, 2-amino-,methyl ester (9CI) SYNONYMS Methyl 2-aminobenzoate. Anthranilic acid, methyl ester. Methyl o-aminobenzoate. Aminobenzoic acid methyl ester, 2-. (Methoxycarbonyl)aniline, 2-.
im
19
0
151
COCHj
92
INT 65
41
52
68
48
136
74
100
120
140
168
METHYL BENZOATE CAS# 93-58-3 MF C8 H8 02 FW 136 DB5-0615 CN Benzoic acid, methyl ester (9CI) SYNONYMS Methyl benzenecarboxylate. Niobe oil. Clorius.
185
1607.
77 51
44 48
63 68
74
92 T—r
119 128
148
188
Part B. Appendices
METHYL BUTYRATE CAS# 623-42-7 MF C5 H10 02 FW 102 DB5-0130 CN Butanoic acid, methyl ester (9CI) SYNONYMS Butyric acid, methyl ester. Methyl n-butyrate. Methyl butanoate.
43
100'/
^OCHj
41
INI
74 71 55 59 57 64
48
87 183 L_
188
£8
METHYL CINNÄMATE < C I S - >
CAS# 1 9 7 1 3 - 7 3 - 6 MF CÍO H10 02 FW 162 DB5-1145 CN 2 - P r o p e n o i c a c i d , 3 - p h e n y l - , m e t h y l e s t e r , ( Z ) (9CI) SYNONYMS C i n n a m i c a c i d , m e t h y l e s t e r , ( Z ) - . Methyl cinnamate, (Z)-. Methyl 3 - p h e n y l - 2 - p r o p e n o a t e , e i s - .
131
183
77
51
44
_|
40
63 .69
L
68
162
91
117
144
I i
188
128
148
168
Appendix III. Ion Trap Mass Spectra
189
METHYL CINNAMATE CAS# 1754-62-7 MF CIO HIO 02 FW 162 DB5-1342 CN 2-Propenoic acid, 3-phenyl-, methyl ester, (E)- (9CI) SYNONYMS Cinnamic acid, methyl ester, (E)-. Methyl cinnamate, (E)-. Cinnamic acid methyl ester, trans-. Methyl 3-phenyl-2-propenoate, trans-. Phenyl-2-propenoic acid methyl ester, (E)-3-.
mr.
131 183 .COCH 3
77
51
44 48
63 68
4J
162
91 H T 160
117
144
128
140
168
METHYL CITRONELLATE CAS# 2270-60-2 MF Cil H20 02 FW 184 DB5-1035 CN 6-Octenoic acid, 3,7-dimethyl-, methyl ester (9CI) SYNONYMS Methyl 3,7-dimethyl-6-octenoate.
iw, 41
INT
123 137
152
-1
183
'"Ι' ' I ' I ' | ' Γ ' I ' I ' I '
12Θ
148 168
188
190
Part B. Appendices
METHYL EU6EN0L CAS# 93-15-2 MF Cil H14 02 FW 178 DB5-1403 CN Benzene, l,2-dimethoxy-4-(2-propenyl)- (9CI) SYNONYMS Allylveratrole, 4-. Dimethoxy-4-allylbenzene, 1,2Eugenyl methyl ether. Veratrole methyl ether. Benzene, 4-allyl-l, 2-dimethoxy-. Methyl eugenol ether. Methyleugenol, o-. Dimethoxyallylbenzene, 3,4-.
178
100'/ ocH 3 .0CH 3
INI
91 103 65 77
41 51 n llilll
40
147
μ-τ-J
163
135 WL
H-J
108
60
120
140
160 180
METHYL ISOEUGENOL CAS# 6 3 8 0 - 2 4 - 1 MF C i l H14 02 FW 178 DB5-1532 CN B e n z e n e , l , 2 - d i m e t h o x y - 4 - ( l - p r o p e n y l ) - , ( Z ) (9CI) SYNONYMS I s o e u g e n o l methyl e t h e r , e i s . Veratrole, 4-cispropenyl. Dimethoxy-.beta.-methylstyrene, (Z)-3,4-. Methylisoeugenol, (Z)-. Methylisoeugenol, (Z)-O-.
178 107
-0CH 3
91
INT
163
79 41
40
5
Í 65
60
5 I
135 ψ
| ' I" I' I Ί«
128
140
t
' ilI"' I i"'| ' I
160 180
Appendix III. Ion Trap Mass Spectra
191
METHYL ISOEUGENOL CAS# 6379-72-2 MF Cil H14 02 FW 178 DB5-1634 CN Benzene, l,2-dimethoxy-4-(l-propenyl)-, (E)- (9CI) SYNONYMS Dimethoxy-4-(l-propenyl) benzene, trans-1,2-. Isoeugenol methyl ether, trans-. Veratrole, 4-transPropeny1. (3,4-Dimethoxypheny1)propene, (E)-1-. Isoeugenol methyl ether (E)-. Methylisoeugenol, E-.
178
107 INI 91
Va
79
í5
I ■I'|'M
40
163
60
115
135 I «
M
I ' ï ' | ' i ^-h ' | · i ■ |1^1
3Ö
100 120
i '|' i
14Θ 160 180
METHYL PALMITATE CAS# 112-39-0 MF C17 H34 02 FW 270 DB5-2592 CN Hexadecanoic acid, methyl ester (9CI) SYNONYMS Palmitic acid, methyl ester. Metholene 2216. Methyl hexadecanoate. Uniphat A60. Methyl n-hexadecanoate. Hexadecanoic acid methyl ester, n-.
74 41
CH 3 (CH 2 ), 4 C0CH 3
87
INI
55 143
1
u
101 129 115
270
m+ I ■ Ί ■ I ' | ' I ' f ' 1 ' I ■ Ί ' 1 ' I '"I ' I ■ | ■
I' |' I ' I' I' I 'I
58
ιηψψψ
227
150
200
250
192
Part B. Appendices
METHYL SALICYLATE CAS# 119-36-8 MF C8 H8 03 FW 152 DB5-0856 CN Benzoic acid, 2-hydroxy-, methyl ester (9CI) SYNONYMS Methyl o-hydroxybenzoate. Salicylic acid, methyl ester. Methyl 2-hydroxybenzoate. Hydroxybenzoic acid methyl ester, o-. Hydroxybenzoic acid methyl ester, 2-, (Methoxycarbonyl) phenol, 2-. Wintergreen oil. Carbomethoxyphenol, 2-.
188/.
128 0
92
II C-O-CHj
INI
152 44
65 53
135 7.3 81 105 Ί 'LUI ' Γ ' I ' M 68 88 188 128 148 160
40
METHYL TIGIATE CAS# 6622-76-0 MF C6 H10 02 FW 114 DB5-0228 CN 2-Butenoic acid, 2-methyl-, methyl ester, (E)- (9CI) SYNONYMS Crotonic acid, 2-methyl-, methyl ester, (E)-. Methyl (E)-2-methylcrotonate. Methyl trans-2-methylcrotonate. Methyl .alpha.-methylcrotonate. Tiglic acid, methyl ester.
55
180/.
INT 44
I
48
83 58 59
99 (4 73 niiii
68
' I ' ' ' I' 188 128
Appendix III. Ion Trap Mass Spectra
193
METHYL-5-HEPTEN-2-ONE <6-> CAS# 110-93-0 MF C8 H14 O FW 126 DB5-0396 CN 5-Hepten-2-one,6-methyl(9CI) SYNONYMS 2-Methyl-6-oxo-2-heptene. Methyl-.delta. 5-hepten-2-one, 6-. Methyl-2-hepten-6-one, 2-.
im,
43 CH 3 CCH 2 CH 2 CH=C
INI 55 58
69
198 111
93 i , i ι,Ι
48
100
6β
126 129
140
MUUROLENE
CAS# 1 0 2 0 8 - 8 0 - 7 MF C15 H24 FW 204 DB5-1643 CN N a p h t h a l e n e , 1,2,4a,5,6,8a-hexahydro-4,7-dimethyll-(l-methylethyl)-, [IS-(1.alpha.,4a.alpha.,8a.alpha.)](9CI) SYNONYMS C a d i n a - 4 , 9 - d i e n e , l . b e t a . - . Cadinene, B1-.
loo;/
105
91
INT 19
161 119
55 69 40
133 147
Ί ' I ' "T ' H | "H H ' I ' | Ί 60 B0 100 120 140 160
204
189 180 200
194
Part B. Appendices
MUUROLENE CAS# 30021-74-0 MF C15 H24 FW 204 DB5-1586 CN Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-7-methyl4-methylene-l-(l-methylethyl)-, (1.alpha.,4a.alpha., 8a.alpha.)- (9CI) SYNONYMS None known.
mv.
161 41
185 91 79
INI
133 204
55 67 147
40
I 'I' I
60
ijl
128
175 189 T-H Τ^τ T T 148 168 188 288 228
MUUROLOL CAS# 19912-62-0 MF C15 H26 O FW 222 DB5-1976 CN 1-Naphthalenol,1,2,3,4,4a,7,8,8a-octahydro-l, 6-dimethyl-4-(l-methylethyl)-, [IS-(1.alpha.,4.alpha., 4a.alpha.,8a.alpha,)](9CI) SYNONYMS C a d i n - 4 - e n - 1 0 - o l , 1 . b e t a . , 1 0 . b e t a . H - .
160'/
43 H -. >0H
95
INÏ
79
185
B 71
' | ' I ' I ' I ' I ' f ' | 'I
48
68
88
188
161
121
284
,.1?9!«
A
' | l | ' | i I l | i I ' | ' I ' | ' I ' |
128
148
168
188
288 228
Appendix III. Ion Trap Mass Spectra
195
MYRCENE CAS# 123-35-3 MF CÍO H16 FW 136 DB5-0408 CN 1,6-Octadiene, 7-methyl-3-methylene(9CI) SYNONYMS Myrcene, .beta.-
4i
93
INI
69
79
53
107
n
- 121 _i
120
69
136 *4140
MYRISTICIN CAS# 607-91-0 MF Cil H12 03 FW 192 DB5-1691 CN l,3-Benzodioxole,4-methoxy-6-(2-propenyl)- (9CI) SYNONYMS Benzene, 5-allyl-l-methoxy-2,3-(methylenedioxy) · Allyl-4-methoxy-l,3-benzodioxole, 6-.
192
am
INI
91
ttliL I ' i 'I
41 40
69
119 103 lu
T 120
T i« l i l *n-
140
177 -X160 180
196
Part B. Appendices
MYRTANOL CAS# 15358-92-6 MF CIO H18 O FW 154 DB5-1009 CN Bicyclo[3.1.1]heptane-2-methanol, 6,6-dimethyl-, (1.alpha.,2.beta.,5.alpha.)- (9CI) SYNONYMS Pinanol 10-, stereoisomer.
im, 41
67
ÇH20H
81
INI 55
123
93 107
40
**—r
60
80
100
136 120
1
I'i' I 160 1 8 0
140
MYRTANOL CAS# 514-99-8 MF CÍO H18 O FW 154 DB5-1026 CN Bicyclo[3.1.1]heptane-2-methanol, 6,6-dimethyl- (9CI) SYNONYMS Pinanol, 10-. Dihydromyrtenol.
my. 41
CH20H
61
w 131
55
93
\
Lir1iu i^yu
40
60
yLL 1 1■
|
80
' 1
108
i 1 .1 ,'i l
100
l
123
1|
.' 11.
135 1
120
i
'
1
■
140
'
·
i
160
Appendix III. Ion Trap Mass Spectra
197
MYRTENAL CAS# 564-94-3 MF CÍO H14 O FW 150 DB5-0864 CN Bicyclo[3.1.l]hept-2-ene-2-carboxaldehyde, 6,6-dimethyl(9CI) SYNONYMS Norpinene-2-carboxaldehyde, 6,6-dimethyl-, 2-.
79
190'/
107 91
51 67
44
nllli
60
121
74 S3 T-^-
80
i
-i—r
' I ' 128
135 140
MYRTENOL
CAS# 515-00-4 MF CÍO H16 O FW 152 DB5-0867 CN Bicyclo[3.l.l]hept-2-ene-2-methanol, 6,6-dimethyl- (9CI) SYNONYMS P i n e n - 1 0 - o l , 2 - .
79
19ft
91 67 108 105
55 59
73 80
100
119 120
140
198
Part B. Appendices
MYRTENYL ACETATE CAS# 1079-01-2 MF C12 H18 02 FW 194 DB5-0967 CN Bicyclo[3.l.l]hept-2-ene-2-methanol, 6,6-dimethyl-, acetate, (IS)- (9CI) SYNONYMS Pinen-10-ol, 2-, acetate.
188/. 43 CH2-0CCHj
119 INT 91 Í7 8.1
59
96
189
152 JlL I | ' 1Γ '
Aid
48
r
'I'l'i
68
134
188
I ' I ' I ' I ' I ' I ' I ' I
128 148 168 188 288
228
NAPHTHALENE CAS# 91-20-3 MF CÍO H8 FW 128 DB5-0826 CN Naphthalene (9CI) SYNONYMS Moth flakes. Naphthaline. Tar camphor. White tar. Albocarbon. Dezodorator.
128
INI
51 44 48
63
75
Au 87
182 128
148
Appendix III. Ion Trap Mass Spectra
199
NAPHTHALENE, CAS# 2216-69-5 MF Cil HIO O FW 158 DB5-1497 CN Naphthalene, 1-methoxy- (9CI) SYNONYMS Naphthyl methyl ether, 1-. Methyl 1-naphthyl ether. Methoxynaphthalene, .alpha.-. Naphthyl methyl ether, .alpha.-. Naphathol methyl ether, 1-.
m/.
15
0CH3
158 im
143 50
40
63
I
75
89
127 -A-
101 1G0
60
120
140
160
NEOABIETOL CAS# 640-42-6 MF C20 H32 O FW 288 DB5-3552 CN l-Phenanthrenemethanol, 1,2,3,4,4a,4b,5,6,7,9,10, 10a-dodecahydro-l,4a-dimethyl-7-(l-methylethylidene)-, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]- (9CI) SYNONYMS Podocarp-8(14)-en-15-ol, 13-isopropylidene-. Neoabietinol.
135
100/.
'CH20H
INI
288 41 5.5 „ 79
91105
67
\ ' f'l
50
119
148
161 187201 241 " ILHI I ' I 'f. I ' .I I À I" "! i| 'Τ'Ί I ' [ ' T ' f I Ί ' | ' I ' I ' I ' I ' | Ί 2
1
109
llil
150
ik,
200
250
'I'IΊ ' |
300
200
Part B. Appendices
NEOCEDRANOL <5-> CAS# 13567-44-7 MF C15 H26 O FW 222 DB5-2058 CN lH-3a,7-Methanoazulen-5-ol, octahydro-3,6,8,8-tetramethyl-, [3R-(3.alpha.,3a.beta.,5.beta.,6.beta.,7.beta.,8a.alpha.)]— (9CI) SYNONYMS Cedran-9.alpha.-ol, 8.beta.H-.
180*41 OH
55
67 81 95
161 109 119 147
40
68
100
189 ψ 179 I I. 222
120 140 160 180 200
220
NEOMENTHOL CAS# 491-01-0 MF CÍO H20 O FW 156 DB5-0789 CN Cyclohexanol, 5-methyl-2-(l-methylethyl)-, (1.alpha.,2.alpha.,5.beta.)- (9CI) SYNONYMS Menthol, trans-1,3,trans-l,4-. Menthol, neo-.
my, 41
71 55 67
INI
81
"OH
95
109 40
60
123
138
i "'" | ' Ί ' ' | "' i » i ' i
100
120
140
160
Appendix III. Ion Trap Mass Spectra
201
NEOMENTHYL ACETATE CAS# 2230-87-7 MF C12 H22 02 FW 198 DB5-1072 CN Cyclohexanol, 5-methyl-2-(l-methylethyl)-, acetate, (1.alpha.,2.alpha.,5.beta.)- (9CI) SYNONYMS Menthyl acetate, neo. Menthol, acetate, trans-1,3,trans-1,4-.
160/. 43
INI
95 81 55 p
49
67 109
III i
123 138
I i Ί ' Γ ' i ' i ' I ' i" 1 i '"i ' i ' i ' i ' i ' i ' i
60
80
100 120 140 1έ0 180
200
NERAL CAS# 106-26-3 MF CÍO H16 O FW 152 DB5-0980 CN 2,6-Octadienal, 3,7-dimethyl-, (Z)- (9CI) SYNONYMS Citral b. Citral, eis-. Citral, .beta.-. Citral, Z-. Dimethyl-2,6-octadienal, cis-3,7-.
IK 41
INI 69 53 5.9
95 81
fi'"'!' .'■'['
40
60
109 99
119 135
-+L-
120
140
160
202
Part B. Appendices
NEROL CAS# 106-25-2 MF CÍO H18 O FW 154 DB5-0949 CN 2,6-Octadien-l-ol, 3,7-dimethyl-, (Z)- (9CI) SYNONYMS Geraniol, eis-. Neryl alcohol. Nerol, .beta.-. Geraniol, (Z)-.
V, 41
CH 2 0H
INT 69 81 93
53 i
Ιΐ-Λ
60
48
*-f
111 121
i' I' ' I" 1β0 12Θ iJ-4
I
139
'"| ' I
140
16Θ
NEROLIDOL CAS# 142-50-7 MF C15 H26 O FW 222 DB5-1724 CN l,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, [Z-]- (9CI) SYNONYMS Nerolidol, (+)-. Nerolidol, d-. Peruviol. Nerolidol [Z-].
im 4i 69
INI 55
81
93
107 121
48
60
ΓΗ
100
161
nfi
i · ' ■ i ■ '
120
140
160
189
1-Λ—1
180
1
I ' I ' I
200 220
203
Appendix III. Ion Trap Mass Spectra
NEROLIDOL CAS# 40716-66-3 MF C15 H26 0 FW 2 2 2 DB5-1796 CN l , 6 , 1 0 - D o d e c a t r i e n - 3 - o l , 3 , 7 , l l - t r i m e t h y l - , [ E - ] - ( 9 C I ) SYNONYMS N e r o l i d o l ( - ) - . Nerolidol, 1-. Nerolidol [ E - ] .
my, 41
69
INT 81
55
93
187 121
48
136
161 148
189
1L1_ X. I ' I ' I ' | ' I ' | ' I ' | ' I ' I ' I ' | ' I ' | '
68
128
148 168 188 288
228
NERYL ACETATE CAS# 141-12-8 MF C12 H20 02 FW 196 DB5-1303 CN 2,6-Octadien-l-ol, 3,7-dimethyl-, acetate, (Z)- (9CI) SYNONYMS Nerol acetate.
im 4:
69 INI 93 53 LJ 48
68
121 187 Π"
188
136 I ' | ' I ' I ' I ' I ' I ' I
128 148 168 188
288
Part B. Appendices
204
NERYL ACETONE CAS# 3879-26-3 MF C13 H22 O FW 194 CN 5,9-Undecadien-2-one,6,10-diinethyl-, (Z)SYNONYMS Geranylacetone, eis-. Dimethyl-5,9-undecadien-2-one, cis-6,10-. Geranylacetone, (Z)-.
DB5-1479 (9CI)
iW, 43
INI 69 53 48
60
*?? Ψ
W V
136 151 161 177 | ' I"1 i' M 'Ί ' i ' | 128 148 168 188 288
\ . ' f . ι'Ί'Ι | |ΙΊ|'f '■TJ■I |-'|l i 188
NOJIGIKU ACETATE CAS# 5 5 6 2 7 - 0 2 - 6 MF C12 H18 02 FW 194 DB5-0973 CN B i c y c l o [ 2 . 2 . 1 ] h e p t a n - 2 - o l , 5 , 5 - d i m e t h y l - 6 - m e t h y l e n e , a c e tate, (lS-exo)(9CI) SYNOHYMS C a m p h e n - 6 - a c e t a t e .
180X 43
93
yy-
188 INI 77 53 65
133
| ' I1 'L |1 ' I ' | ' I ' | ' I ' | ' I ' | ' I ' | ' I ' | ' I ' |
48
68
88
188 128 148 168 188
288
Appendix III. Ion Trap Mass Spectra
NONADECANE CAS# 629-92-5 MF CN Nonadecane (9CI) SYNONYMS None known.
205
C19 H40
FW 268
DB5-2539
108/, 57 CH3(CH2)17CH3
41 71 INI
85
9.7 111 LA
126 . 152
I ' I ' I ' I ' i ' i r |' I ' i ' Ί ■ Ί ' | ' i ' i ' i ' i ' i ■ i ' i ' I ' I ' I ' I ' I ' I
50
100
150
200
250
NONANAL CAS# 124-19-6 MF C9 H18 O FW 142 DB5-0643 CN Nonanal (9CI) SYNONYMS Nonaldehyde. Nonylic aldehyde. Pelargonaldehyde. Pelargonie aldehyde. Nonylaldehyde, n-. Nonanoic aldehyde. Nonylaldehyde. Nonanaldehyde.
V, 41 HC(CH2),CH3
57
INI
69
81 95
40
60
180
I '' 120
141
-T140
206
Part B. Appendices
NONANE CAS# 111-84-2 MF C9 H20 CN Nonane (9CI) SYNONYMS Shellsol 140.
0/
FW 1 2 8
DB5-0267
57 4J
CHjtCH^CHj
T. 7i
i
'
1
1, 1
, Il I
1
'
NONANOL < 2 - > CAS# 628-99-9 CN 2 - N o n a n o l
SYNONYMS
100/.
a5
, ,J i
60
' I
(9CI)
li
MF
' 1
il
98 1
1
'
C9 H20 O
1
16Θ
·
1
■
|
'
1
128
FW 1 4 4
DB5-0634
Octanol, 1-Methyl-l-.
45
OH
1
CH3CH(CH2)6CH3
41 69
55
ill
1
4Θ
1
II , , „ 7 " |
60
. » I· *
83 91 V 104 111 1. 1 ' I ' | ' 1
190
129 '
«
120
1
·
|
140
.
1
207
Appendix III. Ion Trap Mass Spectra
NONANOL CAS# 143-08-8 MF C9 H20 O FW 144 CN 1-Nonanol (9CI) SYNONYMS Nonyl alcohol. Nonyl alcohol, n-. Pelargonie alcohol. Nonan-1-ol, n-.
DB5-0804 Octyl carbinol.
K 41 CH3(CH2)80H
55
INI
69 83
97
60
48
108
120
NONANONE < 2 - >
CAS# 821-55-6 MF C9 H18 O CN 2-Nonanone (9CI) SYNONYMS Methyl heptyl ketone. Methyl n-heptyl ketone.
m/.
140
FW 142
DB5-0614
Heptyl methyl ketone.
43 0
», >
CHjC(CH2)eCH3
INT
58
71 40
r
60
_LJU_
85
127
189 180
120
143 140
208
Part B. Appendices
NONYL ACETATE CAS# 143-13-5 MF Cil H22 02 FW 186 DB5-1170 CN Acetic acid, nonyl ester (9CI) SYNONYMS Acetic acid n-nonyl ester. Nonanol acetate. Nonanyl acetate, n-. Nonyl acetate. Nonyl acetate, n-. Nonyl ethanoate, n-. Pelargonyl acetate. Nonyl acetate, 1-. Nonyl alcohol, acetate.
IW, 43 0
II
CHj(CH 2 ) e 0-CCH 3
INT 55
61
69 8,3 97
115 1
M
40
68
| ' I ' | ' I ' I ' I ' I ' I ' I
100
80
120
149
160
188 200
NOPOL
CAS# 128-50-7 MF Cil H18 O FW 166 DB5-1077 CN Bicyclo[3.1.1]hept-2-ene-2-ethanol, 6,6-dimethyl- (9CI) SYNONYMS Norpinene-2-ethanol, 6,6-dimethyl-, 2-. Homomyrtenol. lO-(Hydroxymethyl)-2-pinene.
105
im
53
65
Ik 40
91
79
41
60
CH2CH20H
122 133 1
'
I
1137 147
120
140
160
180
Appendix III. Ion Trap Mass Spectra
209
NOPYL ACETATE CAS# 128-51-8 MF C13 H20 02 FW 208 DB5-1455 CN Bicyclo[3.1.1]hept-2-ene-2-ethanol,6,6-dimethyl-, acetate (9CI) SYNONYMS Norpinene-2-ethanol, 6,6-dimethyl-, 2-, acetate. Citroviol. Nopol acetate.
185
IBBZ 43
CH 2 CH 2 -0-CCH 3
INI 91 13
79 53 65 i. mil ■■■Ik 4Θ 68 8β
119 120
148
I ' | '"I ' I ' I ' I ' M I M 148 168 188 288
NOCIFEROL CAS# 78339-53-4 MF C15 H22 O FW 218 DB5-2170 CN 2-Hepten-l-ol, 2-methyl-6-(4-methylphenyl)-, [S-(Z)](9CI) SYNONYMS Nuciferol, (Z-).
119
168%
INI
132 43
9,1 185 53 65
48
145
77
Ψ 171 1852 f i ι,ι ΙΙ,ι,Ιi., i, JÊi y | 'T'I ' I I ' I ' I ' T ' I ' I I ' |' I 'I ' I' | 188 128 148 168 188 288 228 68
l·
210
Part B. Appendices
NUCIFEROL CAS# 39599-18-3 MF C15 H22 O FW 218 DB5-2236 CN 2-Hepten-l-ol, 2-methyl-6-(4-methylphenyl)-, (E)-(.+-.)· (9CI) SYNONYMS (.+-.)-(E)-Nuciferol
19
m·/.
INI
132 43
9,1 105
145
53 65 77 I
48
■ i ■ I ■ i
60
ΐ 171 185 T J | | ' I ' | ' I ' | ' I·I' I 180 128 148 168 188 288 228 ■
NUCIFEROL ACETATE CAS# 117957-33-2 MF C17 H24 02 FW 260 DB5-2402 CN 2-Hepten-l-ol, 2-methyl-6-(4-methylphenyl)-, acetate, [S-(Z)]- (9CI) SYNONYMS Nuciferol acetate, [Z]-. Nuciferyl acetate .
190-/
119
43
INI
132 91185 53 65
77
lu
143 158
185
280
M I ' I ' I ' I ' I ' I Π Ί ' f ' I Ί ' I ' I ' I ' | ' I ' I ' I ' I ' I '260 I 'I'I'I' I 50
100
J1
150
200
250
300
Appendix III. Ion Trap Mass Spectra
211
OCIMENB CAS# 27400-71-1 MF CIO H16 CN Octatriene, 3,7-dimethyl-, (Z)· SYNONYMS Ocimene, (Z-).
FW 1 3 6 (9CI)
DB5-0498
93
79 INI
41 53
105
67
121
l u l l
60
48
80
100
136
120
OCIMENE CAS# 27400-72-2 MF CIO H16 FW 1 3 6 CN Octatriene, 3,7-dimethyl-, (E) · ( 9 C I ) SYNONYMS Ocimene, (E-) .
140
DB5-0519
91 79 41 INT 67
53
U
40
105
121
11
60
80
100
120
i—Γ
136 140
Part B. Appendices
212
OCIMENONE CAS# 33746-72-4 MF CIO H14 O FW 150 DB5-0978 CN 2,5,7-Octatrien-4-one, 2,6-dimethyl-, (E)- (9CI) SYNONYMS Ocimenone, trans-.
135
91
158
107 41
55
»
6?
83
51
95
á
Mil
T 68
46
5122
88
131
_J_I
128
148
168
OCIMENONE < Z - >
CAS# 33746-71-3 MF CIO H14 O FW 150 CN 2,5,7-Octatrien-4-one, 2,6-dimethyl-, (Z)· SYNONYMS Ocimenone, eis-.
DB5-0957 (9CI)
135
41
67
55
I??
91
83
INI
158
95
115; 122 I
48
' l ' I ' i '
68
I ' ' ' I ' ' ' I ■ ' ' I ■
88
188
128
148
168
Appendix III. Ion Trap Mass Spectra
213
OCTADECANE CAS# 593-45-3 MF CN Octadecane (9CI) SYNONYMS None known.
C18 H38
FW 254
DB5-2331
100'/ 57 CH 3 (CH 2 ) 16 CH 3
41 71
INI
85
97
li
113
139
I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I
5β
150
200
250
OCTADECANOL CAS# 1 1 2 - 9 2 - 5 MF C18 H38 O FW 270 DB5-2896 CN 1 - O c t a d e c a n o l (9CI) SYNONYMS A t a l c o S. Crodacol S. Lorol 2 8 . O c t a d e c a n o l , Octadecyl a l c o h o l . Stearol. Stearyl alcohol. Steraffine. S i p o n o l SC. Lanol S. Cachalot S 43. Kalcohl 80.
100'/ 41 CH 3 (CH 2 ), 7 0H
55 69
INI
83
97
111 125138 166
58
287
' ΡΊ η ' Τ ' Ι ' I 'Ί ' I ' I 'Ί ' I ' I ' I
188
158
288
1
I'I'I '
258
n-
214
Part B. Appendices
OCTADECENE CAS# 112-88-9 MF C18 H36 CN 1-Octadecene (9CI) SYNONYMS Octadecene, .alpha.-.
FW 252
DB5-2316
100X41 H2C=CH(CH2)15CH3
55 69
INI
8,3 97
I
125
138 M I ' I 'I' I'I ' I' | ' I' I' I' I' |' I'I' I' I' |' I'I ' I' I' |'I 58
188
158
288
258
OCTANAL CAS# 124-13-0 MF C8 H16 O FW 128 DB5-0427 CN Octanal (9CI) SYNONYMS Caprylaldehyde. Caprylic aldehyde. Octaldehyde. Octylal, n-. Caprylaldehyde, n-. Octanoic aldehyde. Octanaldehyde. Octylaldehyde.
41 HC(CH2),CH,
INI
56 69 72
81
95
111 l—T—i
68
1
128
129 'r r
r~-T
148
Appendix III. Ion Trap Mass Spectra
OCTANE CAS# 111-65-9 MF CN Octane (9CI) SYNONYMS None known
215
C8 H18
DB5-0172
FW 1 1 4
43
im
CH3(CH2)eCH3
INI
57 85
71
I ' i 'I 10Θ 120
6Θ
4β
OCTANOL <2-> CAS# 123-96-6 MF C8 H18 O FW 130 DB5-0420 CN 2-Octanol (9CI) SYNONYMS Capryl alcohol. sec-Caprylic alcohol. Hexylmethylcarbinol. Methylhexylcarbinol. Octyl alcohol, s-. Octyl alcohol, .beta.-. Methylheptyl alcohol, 1-. Octyl alcohol, 2-. Octan-2-ol, n-. Hydroxyoctane, 2-.
180/
45 OH CH 3 CH(CH 2 ) 5 CH 3
INI 41
55
71
59 6,3
4Θ
60
83
97 180
115 I—i
1 r
120
216
Part B. Appendices
OCTANOL <3-> CAS# 589-98-0 MF C8 H18 O FW 130 CN 3-Octanol (9CI) SYNONYMS Ethylamylcarbinol. Octan-3-ol, n-.
55
41
DB5-0412
59 OH I CH 3 CH 2 CH(CH 2 ) 4 CH 3
INT
83 44
101
6,9,73
60
48
100
120
OCTANOL
CAS# 111-87-5 MF C8 H18 O FW 130 DB5-0564 CN I-Octanol (9CI) SYNONYMS Octyl alcohol. Caprylic alcohol. Heptyl carbinol. Octyl alcohol, n-. Sipol L8. Alfol 8. Octanol. Octilin. Octan-1-ol, n-. Hydroxyoctane, 1-.
108/ 41 CHj(CH2),0H
55 INI
69 83 73
*Ul
48
68
188
128
Appendix III. Ion Trap Mass Spectra
217
OCTANONE <2-> CAS# 111-13-7 MF C8 H16 O FW 1 2 8 DB5-0402 CN 2-Octanone (9CI) SYNONYMS Hexyl methyl ketone. Methyl hexyl ketone.
106/, 43 CH 3 C(CH 2 ) 5 CH 3
INI 58 71
55 T 4Θ
85
128 180
60
128
148
OCTANONE < 3 - >
CAS# 106-68-3 MF C8 H16 O FW 128 DB5-0397 CN 3-Octanone (9CI) SYNONYMS Amyl ethyl ketone. EAK. Ethyl amyl ketone. Octanone-3, n-. Ethyl pentyl ketone. Ethyl n-amyl ketone.
43 CH 3 CH 2 C(CH 2 ) 4 CH 3
INI
57 71 64 48
Í8
99
Ml
128
1-"t-
188
128
148
Part B. Appendices
218
OCTANYL ACETATE <3-> CAS# 4864-61-3 MF CIO H20 02 CN 3-Octanol, Acetate (9CI) SYNONYMS Oct-3-yl ethanoate.
FW 1 7 2
DB5-0690
1007. 43 OCCH 3
I
CH 3 CH 2 CH(CH 2 ) 4 CH 3
55
,61 ?■
83
93 101108 119
100
40
OCTEN-3-OL
120
140
160
180
CAS# 3391-86-4 MF C8 H16 O FW 128 DB5-0383 CN l-Octen-3-ol (9CI) SYNONYMS Amyl vinyl carbinol. Vinyl amyl carbinol. Hydroxy-1-octene, 3-. Oct-l-en-3-ol, n-.
57
IW,
OH CH 2 =CHCH(CH 2 ) 4 CH 3
INT 43
67 7I2
ll ,ιΙΙψΙι
60
81 85 Li_J
9 5 99
I
L_
120
Appendix III. Ion Trap Mass Spectra
219
OCTENE CAS# 111-66-0 MF C8 H16 FW 112 DB5-0166 CN 1-Octene (9CI) SYNONYMS Octene, .alpha.-. Octylene, .alpha.-. Octene, n-1-. Caprylene.
w/. 41 H2C=CH(CH2)5CH3
55
INT
43
69 83 67
60
4Θ
97
Jl
100
120
OPLOPANONE CAS# 1911-78-0 MF C15 H26 02 FW 238 DB5-2183 CN Ethanone, l-[octahydro-4-hydroxy-4-methyl-7(1-methylethyl)-lH-inden-1-yl], [IS-(1.alpha.,3a.beta.,4.beta.,7.alpha.,7a.alpha.)]- (9CI) SYNONYMS Ketone, 3a.alpha.,4,5,6,7,7a.beta.-hexahydro4.alpha.-hydroxy-7.beta.-isopropyl-4-methyl-l.beta.-indanyl methyl, ( - ) - .
108X43
135 55 58
71 79
93 109 121
153 159
150
177187
203 221
—i ' Ί ' i ' i ' i ' i '
200
Part B. Appendices
220
OPLOPENONE CAS# 28305-60-4 MF C15 H24 O FW 220 DB5-1898 CN Ethanone, l-[octahydro-4-methylene-7-(l-methylethyl)lH-inden-1-yl], [IS-(1.alpha.,3a.beta.,7.alpha., 7a.alpha.)]- (9CI) SYNONYMS Ketone, 3a.alpha.,4,5,6,7,7a.beta.-hexahydro7.beta.-isopropyl-4-methylene-l.beta.-indanyl methyl, (-)■
lßßZ
43
INI 177 55
67
79 91 M 121
lu
iL 60
80
133 I
149159
203 228
.,ιΙ' , ,Ι.Ι| ,ιΙ,ι
120
140 160
200
220
PALUSTROL
CAS# 21414-53-9 MF C20 Η32 O FW 288 DB5-3315 CN 1-Phenanthrenemethanol, 1,2,3,4,4a,5,6,9,10,10a-decahydrol,4a-dimethyl-7-(l-methylethyl)-, [IR-(1.alpha.,4a.beta.,10a.alpha.)]- (9CI) SYNONYMS Podocarpa-8,13-dien-15-ol, 13-isopropyl-. Palustrinol.
273
288 185199
255 213 ΐ 245 2 7
I ' I 'Ί ' I ' I ' I ' I Γ'ΤI ' I
200
250
300
Appendix III. Ion Trap Mass Spectra
221
PATCHOULENE CAS# 560-32-7 MF C15 H24 FW 204 DB5-1532 CN lH-3a,7-Methanoazulene, 2,3,6,7,8,8a-hexahydro1,4,9,9-tetramethyl-, (1.alpha.,3a.alpha.,7.alpha.,8a.beta.)- (9CI) SYNONYMS None known.
100'/
187 93
41 INI 79 53
119
67
147 1
40
135
60
i
189
161 175
284
i ' | ' i ' i ' i ' i ' i ' i ' i ' i ' r
160 120 140 160 180
288
PATCHOULENE
CAS# 5 1 4 - 5 1 - 2 MF C15 H24 FW 204 DB5-1345 CN 4 , 7 - M e t h a n o a z u l e n e , 1,2,3,4,5,6,7,8-octahydro-l,4,9, 9-tetramethyl-, [ I S - ( 1 . a l p h a . , 4 . a l p h a . , 7 . a l p h a . ) ] (9CI) SYNONYMS None known.
163/,
161
189
119
41 91
INT
105 133
79
204
147
55 67
175 I ' I ' I ' I ' I ' I ' I ' I ' I ' | ' I
40
60
100
120 140 160 180
280
Part B. Appendices
222
PATCHOULI ALCOHOL CAS# 5986-55-0 MF C15 H26 O FW 222 DB5-2017 CN 1,6-Methanonaphthalen-l(2H)-ol, octahydro4,8a,9,9-tetramethyl-, [1R-(1.alpha.,4.beta., 4a.alpha.,6.beta.,8a.alpha.)]- (9CI) SYNONYMS Patchoulol.
205
im, 41 95
INI
138
81
222
189 125
55 67
161 149
189
179 ω ι 'li ι,'I. i■ ,ιΙ' | Ul , 123 14Θ 1 6 0 18Θ 200 220
n j ]U
I' i' I 48 6 8
PENTACOSANE CAS# 629-99-2 MF CN Pentacosane (9CI) SYNONYMS None known.
C25 H52
FW 352
DB5-3627
V. 57 CH3(CH2)MCH3
71
INI
85
Mrlir 100
' l'l Ï I I I I I I I I I I I I I I I I I I I I I I I I I I I I I I
200
300
400
223
Appendix III. Ion Trap Mass Spectra
PENTADECANE CAS# 629-62-9 MF C15 H32 CN Pentadecane (9CI) SYNONYMS Pentadecane, n-.
188/.
FW 212
DB5-1646
57 CH3(CH2)13CH3
71
INI
85
I
4β
97
M
1
126
Ψ
Ulli 'I 'Ίl" ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I"" ' I' '""I
6β
80
19β 120 140 160 180
PENTADECANOL CAS# 629-76-5 MF C15 H32 O CN 1-Pentadecanol (9CI) SYNONYMS Pentadecyl alcohol.
FW 2 2 8
200 220
DB5-2280
« 41 CH3(CH2)uOH
55 69 83
INI
97
111 125 ΊΓ~τ W 4Θ 60
l·
100
| ' I ' I ' I ' | ' I ' I ' I ' I ' I ' I ' I
120 140 160 180 200
220
Part B. Appendices
224
PENTYL ACETATE CAS# 628-63-7 MF C7 H14 02 CN Acetic acid, pentyl ester (9CI) SYNONYMS Amyl acetate. Birnenoel.
FW 130
DB5-0286
Pentyl ethanoate, n-
iy. 43
CH;JC-0-CH 2 (CH2);JCH;J
55 61
78
58 180
120
PENTYL BUTYRATE CAS# 540-18-1 MF C9 H18 02 FW 158 DB5-0619 CN Butanoic acid, pentyl ester (9CI) SYNONYMS Butyric acid, pentyl ester. Amyl butyrate, n-. Pentyl n-butyrate, n-. Pentyl butanoate. Pentyl butyrate, 1-. Amyl butyrate.
100x43
71
CH 3 (CH 2 ) 2 C-0-CH 2 (CH 2 ) 3 CH 3
89 55 60 111
£8
7,9 T—i—r
185 115 -i—i
7 | — H
120
i—|—i—i—i—i—r
148
Appendix III. Ion Trap Mass Spectra
225
PENTYL ISOBUTYRATE CAS# 2445-72-9 MF C9 H18 02 FW 158 DB5-0535 CN Propanoic acid, 2-methyl-, pentyl ester (9CI) SYNONYMS Isobutyric acid, pentyl ester. Amyl isobutyrate. Pentyl isobutyrate, 1-. Methylpropionic acid pentyl ester, 2-. Amyl 2-methylpropanoate.
189'/ 43 CH-j ;CHC-0-CH 2 (CH 2 ) 3 CH 3
70 INI
CH,
55 89
60 48
192 115
160
60
I ' i
120
140
i ' I
160
PERILLA ALCOHOL CAS# 536-59-4 MF CIO H16 O FW 152 DB5-1127 CN 1-Cyclohexene-l-jnethanol, 4-(l-itiethylethenyl) - (9CI) SYNONYMS Mentha-l,8-dien-7-ol, p-. Perillic alcohol. Perillyl alcohol. Perillol.
67
w/.
CH 2 OH
41
79 93 55 108
40
69
80
100
121 115 120
135 140
152 _J_
226
Part B. Appendices
PERILLA ALDEHYDE CAS# 2111-75-3 MF CIO H14 O FW 150 DB5-1062 CN 1-Cyclohexene-l-carboxaldehyde, 4-(l-methylethenyl)- (9CI) SYNONYMS Perillaldehyde. 1-Cyclohexene-l-carboxaldehyde, 4-isopropenyl-. Perillal. Mentha-1-,8-dien-7-al, p-. Perillyl aldehyde.
100'/
67
HC=0
79
INI
41 53
91
1B7 l?i 135 117 I
40
68
120
80
150
Mi
140
168
PHELLANDRENE CAS# 99-83-2 MF CÍO H16 FW 136 DB5-0435 CN 1,3-Cyclohexadiene, 2-methyl-5-(l-methylethyl)- (9CI) SYNONYMS p-Mentha-l,5-diene. Fellandrene, .alpha.-. 5-Isopropyl-2-methyl-l,3-cyclohexadiene. Menthadiene.
93
INI
77 41
51
136 65
III i. , I
40
105 100
121 120
-"4.
140
227
Appendix III. Ion Trap Mass Spectra
PHELLANDRENE CAS# 555-10-2 MF CÍO H16 FW 136 DB5-0482 CN Cyclohexene, 3-methylene-6-(l-methylethyl)- (9CI) SYNONYMS Mentha-l(7),2-diene, p-.
im
93 77
INI
41 67
51 i
40
ψ
107
Hi, IM111 ,,,ιΐι ' I ' i ' Γ ' i
il'.,
190
60
■
■
120
140
PHENYL ETHYL ACETATE CAS# 103-45-7 MF CÍO H12 02 FW 164 DB5-1019 CN Acetic acid, 2-phenylethyl ester. (9CI) SYNONYMS Acetic acid, phenethyl ester. Benzylcarbinyl acetate . Phenethyl acetate. Phenylethyl acetate, .beta.-. Phenethyl acetate, .beta.-. Phenethyl acetate, 2-. Phenylethyl ethanoate. Phenylethanol acetate, .beta.-. Phenethyl alcohol, acetate.
100'/ 43 CH 2 CH 2 -0-CCH 3
104 INI
51
65
.1.55 i „ L 60
78
91
lr-r-1,
i ' i
1
I ' I ' | 'I ' |'I' I
120
140
168 130
Part B. Appendices
228
PHENYL ETHYL ALCOHOL CAS# 60-12-8 MF C8 H10 O FW 122 DB5-0659 CN Benzeneethanol (9CI) SYNONYMS Benzyl carbinol. Ethanol, 2-phenyl-. (Hydroxyethyl)benzene, .beta.-. PEA. Phenylethanol. 2Phenylethyl alcohol, .beta.-. Phenethyl alcohol, .beta.Phenethyl alcohol. Phenylethanol, .beta.-. Phenylethyl alcohol, 2-. Phenylethanol. Phenethanol, .beta-.
1,
91
|
ά
λ— CH2CH20H
65 51 1 1
41 ■
|
1 I, ■
M1
|
77 .it 1 , ..li. i ' | 1
1
68
40
IllIl · 1 '
184 Mil
1 '
100
■
122 . ,11. 1
■
i
120
I
PHENYL ETHYL PROPIONATE CAS# 122-70-3 MF Cil H14 02 FW 178 DB5-1265 CN Propanoic acid, 2-phenylethyl ester (9CI) SYNONYMS Benzylcarbinyl propionate. Phenethyl alcohol propionate. Phenylethyl propionate, 2-. Phenylethyl propanoate, 2-. Phenylethyl propionate, .beta.-. Phenethyl propanoate.
184
1607,
CH2CH2-0-CCH2CH3
INI 57
51 45 40
65
78 I
60
91
|M
'| ' Ί " ' | ' 1 ' | ' I ' | ' I ' I ' I ' I
80
100
120
140
160 180
Appendix III. Ion Trap Mass Spectra
229
PHYLLOCLADENE
CAS# 2 0 0 7 0 - 6 1 - 5 MF C20 H32 CN K a u r - 1 6 - e n e , ( 8 . b e t a . , 1 3 . b e t a ) · SYNONYMS K a u r - 1 6 - e n e .
INK
FW 272 (9CI)
DB5-2761
4i
91 55
INT
67
79
105
229
119 133
257 272
187201 |, T|
50
!■")■"i '|'T|T| ι»ργτ| ιη ι ρ | i" | ι'| ι ρ | Ί ' " ' I ' | ' I ' Γ' I
Γ{
100
150
250
PHYTOL
CAS# 150-86-7 MF C20 Η40 O FW 296 CN 2-Hexadecen-l-ol, 3,7,11,15-tetramethyl-, (9CI) SYNONYMS Phytol, trans-. Phytol, (E)-.
1607,
DB5-2636 [R-[R*,R*-(E)]]
71
INI 43
55 ÍUi
50
81 95
109123137
U i i ï ■■'■■"'
I 'I' I' I' I' I' I'I' IΊ ' I' I' IΊ Ί ' I
150
2Θ0
250
300
Part B. Appendices
230
PINANE CAS# 6876-13-7 MF CÍO H18 FW 138 CN Bicyclo[3.1.1]heptane, 2,6,6-trimethyl-, (1.alpha.,2.beta.,5.alpha.)- (9CI) SYNONYMS Pinane, steroisomer.
41
im
DB5-0392
67
;55
81
1
95
y
^
M,
123
■
lij , 1 i
|
m
1
4Í1
Hi
1
1 ' 1 ■
60
1 ,' ,1'1
150
«T 1 ' '
109
' 1
1
129
PINANE CAS# 33626-25-4 MF CÍO H18 FW 138 CN Bicyclo[3.1.1]heptane, 2,6,6-trimethyl-, (1.alpha.,2.alpha.,5.alpha.)- (9CI) SYNONYMS None known.
100X
i 41
55
DB5-0373
-φ
67 81
137 h ' ' 1 149
95
INI 199
49
60
80
199
123 120
149
I
Appendix III. Ion Trap Mass Spectra
231
PINANONE CAS# 15358-88-0 MF CÍO H16 O FW 152 DB5-0775 CN Bicyclo[3.1.l]heptan-3-one, 2,6,6-trimethyl-, (1.alpha.,2.beta.,5.alpha.)- (9CI) SYNONYMS Isopinocamphone. Isocamphopinone.
41
18B'/
;¡5
-\Jt
83 69
'
INI. •
r
ii
"~ l 49
95
91
73 1 , i l l 1 i . I.I juu
V-f¥*ν^γ^ i ¿0
,
Ji 1■
¥,?,,,
1 ' I ' i ' i '
180
120
152 i
140
■ · ' ·
i
160
PINANONE CAS# 547-60-4 MF CÍO H16 O FW 1 5 2 DB5-0887 CN B i c y c l o [ 3 . 1 . 1 ] h e p t a n - 3 - o n e , 2,6,6-trimethyl-, (1.alpha.,2.alpha.,5.alpha.)(9CI) SYNONYMS P i n a n o n e , 3 - . Pinocamphone. Pinan-3-one, 2.beta.H-.
55
83 67
95
INI 109
77 73 48
60
123 1
137
152
I ' | ' "I ' I ' I ' I ' I
108
120
140
Part B. Appendices
232
PINENE CAS# 80-56-8 MF CÍO H16 FW 136 CN Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethylSYNONYMS Pinene, 2-.
DB5-0319 (9CI)
93
160/
INI 79 41 I11'
48
53
105
6,7
I1"1' | " I '
100
68
121
136 4U_
Ί
120
i
140
PINENE CAS# 127-91-3 MF CÍO H16 FW 136 DB5-0386 CN Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene(9CI) SYNONYMS Nopinene. Terebenthene. Pinene, 2(10)-. Pseudopinene.
93
100'/
41
INI 79 67
51 49
107 60
'
'
i
100
121
136
ML
120
140
Appendix III. Ion Trap Mass Spectra
233
PINENE HYDRATE CAS# 35519-42-7 MF CÍO H18 O FW 154 DB5-0683 CN Bicyclo[3.1.1]heptan-2-ol, 2,6,6-trimethyl-, [1R-(1.alpha.,2.alpha.,5.alpha.)]- (9CI) SYNONYMS Pinan-2-ol, 10.beta.-.
413
m·/
OH
1
INI.
79 1 69
55
J La Ύ 1
40
,ii, l i i ,1 lil 1 'Ργ-Η^ 1 '
60
93
pji1 1
U .1 1!:l
III . i . i .I 1
1 ' i
108
^π 120
139 1
ill!
i ' 1 ' i '1
140
168
PINENE HYDRATE CAS# 35408-04-9 MF CÍO H18 O FW 154 DB5-0725 CN Bicyclo[3.1.1]heptan-2-ol, 2,6,6-trimethyl-, [1R-(1.alpha.,2.beta.,5.alpha.)]- (9CI) SYNONYMS Pinan-2-ol, 10.alpha.-.
1ΘΘ/ 43
INI 55
6,3
79
93
111 121 Hill .ill.»
40
60
I ' I 'I
100
120
139 140
160
Part B. Appendices
234
PINENE OXIDE CAS# 1686-14-2 MF CÍO H16 O FW 152 DB5-0626 CN 3-Oxatricyclo[4.1.1.02,4]octane, 2,7,7-trimethyl (9CI) SYNONYMS Pinane, 2,3-epoxy-.
67
160'/
INI
41 109
55
83 il H M
40
93
137 119
II
•-L-JL I ''
60
120
·'I'i' I 1 4 0 160
PINENE OXIDE CAS# 6931-54-0 MF CIO H16 O FW 152 DB5-0766 CN Spiro[bicyclo[3.1.1]heptane-2,2'oxirane], 6.6-dimethyl (9CI) SYNONYMS Pinane, 2,10-epoxy-.
loe:/,
67
41
81 INI 55
5.1
109
123
137 4Ji,
40
60
100
120
140
160
Appendix III. Ion Trap Mass Spectra
235
PINOCARVEOL CAS# 547-61-5 MF CÍO H16 O FW 152 DB5-0724 CN Bicyclo[3.1.1]heptan-3-ol, 6,6-dimethyl-2-méthylène-, [IS-(1.alpha.,3.alpha.,5.alpha.)]- (9CI) SYNONYMS Pinene-3-ol, 2(10)-, (IS,3R,5S)-(-)-. Pinocarveol, 1-.
V. 41
55 91
INT 69
79 83
189 115 60
100
134
120
148
160
PINOCARVONE CAS# 16812-40-1 MF CÍO H14 O FW 150 DB5-0781 CN Bicyclo[3.l.l]heptan-3-one, 6,6-dimethyl-2-methylene(9CI) SYNONYMS Nopinenone, 3-. Pinen-3-one, 2(10)-.
IW,
53
41 79
107 69 40
60
135
91 80
122
100
i—Ατ
120
150 140
160
Part B. Appendices
236
PIPERITOL MF CÍO H18 O FW 154 DB5-0865 CAS# 16721-38-3 CN 2-Cyclohexen-l-ol, 3-methyl-6-(l-methylethyl)-, cisSYNONYMS Menth-l-en-3-ol, eis-, p-.
83
100%
41 55 67
79
139
93
100
60
119 120
140
160
PIPERITOL CAS# 16721-39-4 MF CÍO H18 O FW 154 DB5-0896 CN 2 - C y c l o h e x e n - l - o l , 3 - m e t h y l - 6 - ( l - m e t h y l e t h y l ) - , trans(9CI) SYNONYMS M e n t h - l - e n - 3 - o l , t r a n s - , p - .
83
m/. 41 55
79
139
91
69 97 40
60
107
100
121 120
135 140
160
(9CI)
Appendix III. Ion Trap Mass Spectra
237
PIPERITONB CAS# 89-81-6 MF CÍO H16 O FW 152 DB5-1011 CN 2-Cyclohexen-l-one, 3-methyl-6-(l-methylethyl)- (9CI) SYNONYMS p-Menth-l-en-3-one. 3-Carvomenthenone.
m/,
11β
82
INI 41
95
54
137 152
67
124
91 1
k. a I ' r , 40 60
100
120
140
i
' I
160
PIPERONAL CAS# 1 2 0 - 5 7 - 0 MF C8 H6 03 FW 150 DB5-1211 CN l , 3 - B e n z o d i o x o l e - 5 - c a r b o x a l d e h y d e (9CI) SYNONYMS H e l i o t r o p i n e . Piperonaldehyde. Protocatechuic aldehyde méthylène e t h e r . Dihydroxybenzaldehyde méthylène ketal, 3,4-. Piperonylaldehyde. (Methylenedixoy) benzaldehyde, 3,4-. Formyl-l,3-benzodioxole, 5-. Geliotropin. Dimethylenedioxybenzaldehyde, 3 , 4 - .
149
m·/.
Ί
o=c I
H
INI
63
121
5Θ
77
91
llL
49
60
100
120
140
160
238
Part B. Appendices
PIPITZOL <0-METHYL,ALPHA-> CAS# 103768-62-3 MF C16 H22 03 FW 262 DB5-2397 CN 4H-3a,7-methanoazulene-4,9-dione, 1,2,3,7,8,8a-hexahydro-5-methoxy-3,6,8,8-tetramethyl-, [3R -(3.alpha.,3a.alpha.,7.alpha.,8a.beta.)]- (9CI) SYNONYMS None known.
250 PIPITZOL <0-METHYL,BETA-> CAS# 106790-99-2 MF C16 H22 03 FW 262 DB5-2425 CN 4H-3a,7-methanoazulene-4,9-dione, 1,2,3,7,8,8a-hexahydro-5-methoxy-3,6,8,8-tetramethyl-, [3R -(3.alpha.,3a.beta.,7.beta.,8a.alpha.)]- (9CI) SYNONYMS None known.
262
mv. 41
«si 233 205219 53
67
7
? 91
247
105 ILJ
A-rP
50
150
208
I ' I ' I ' I ' I ' I
250
Appendix III. Ion Trap Mass Spectra
239
PROPIONALDEHYDE <2-PHENYL-> CAS# 34713-70-7 MF C9 H10 O FW 134 DB5-0636 CN Benzeneacetaldehyde, .alpha.-methyl-, (.+-.)- (9CI) SYNONYMS Phenylpropionaldehyde, (.+-.)-.alpha.-.
105
180X
CH 3 CHCH
II
0
INI
79 51 63
43 40
74
60
91 1
f'
109
117 120
135
PROPYL· BUTYRATE CAS# 105-66-8 MF C7 H14 02 FW 130 DB5-0263 CN Butanoic acid, propyl ester (9CI) SYNONYMS Butyric acid, propyl ester. Propyl n-butyrate. Propyl butanoate. Propyl butyrate, 1-. Propanol butyrate, n-.
108'/
43 71
~0-(CH2)2CH3
89
INI
60 55 40
í4
i
-M-JJ
60
103
131 I ' i1 128 140
240
Part B. Appendices
PROPYL TIGLATE CAS# 61692-83-9 MF C8 H14 02 FW 142 DB5-0488 CN 2-Butenoic acid, 2-inethyl-, propyl ester, (E)- (9CI) SYNONYMS None known.
55
180'/
v
83
0(CH 2 ) 2 CH 3
INI 41
1Θ1
44
127 59 6 4
142
109
, , , 68 7?
100
60
120
140
PULEGOL CAS# 22472-80-6 MF CÍO H18 O FW 1 5 4 DB5-0766 CN C y c l o h e x a n o l , 5 - m e t h y l - 2 - ( l - m e t h y l e t h y l i d e n e ) - , (lR-cis)· (9CI) Pulegol, e i s - . SYNONYMS M e n t h - 4 ( 8 ) - e n - 3 - o l , p - .
100/. 41
67 "OH
INI
95
55
121 136 1
40
60
100
|"> I i I ' I ' I
120
140
160
Appendix III. Ion Trap Mass Spectra
241
PULEGONE CAS# 89-92-7 MF CIO H16 O FW 152 DB5-0973 CN Cyclohexanone, 5-methyl-2-(l-methylethylidene)-, (R)(9CI) SYNONYMS M e n t h - 4 ( 8 ) - e n - 3 - o n e , ( R ) - ( + ) - , p - .
67
m/,
81 INI
41 152
189 95
53 40
JlkU 60
80
137
91 -Xa
Ί ' ΐ 129
140
160
RIMUENE
CAS* 1686-67-5 MF C20 H32 FW 272 DB5-2526 CN Phenanthrene, 7-ethenyl-l,2,3,4,4a,4b,5,6,7,8,8a, 9-dodecahydro-l,1,4b,7-tetramethyl, [4aS-(4a.alpha.,4b.beta.,7.alpha.,8a.alpha.)]- (9CI) SYNONYMS Rosa-5,15-diene, (13S)-.
100%
257
CH=CH2
INI 41
81 67 93105 55 121
149
m-
175 201
133
P«U| 'Ί H T'ï 5Θ
1
1
215 230
'Ί'" 1" 1 ' i ' | ' i ' i ' I ' i ' | n
150
200
250
272
242
Part B. Appendices
ROSE OXIDE CAS# 3033-23-6 MF CÍO H18 O FW 154 DB5-0661 CN 2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-l-propenyl)-, (2S-cis)- (9CI) SYNONYMS Rose oxide levo.
139 69
INI
41 55
40
Ï-AA
83 79
iLlli
£0
91
154
97 105112 121
, i , ι ,1 , ,ΐι ,
100
120
140
160
ROSE OXIDE CAS# 5258-11-7 MF CÍO H18 O FW 154 DB5-0695 CN 2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-l-propenyl) · (2R-trans)- (9CI) SYNONYMS None known.
i: 9
m/
_
Γ,ο^Ί
X
69 INI. ί1
55
83
,..|ΐ2 121 lUi1 'LIΐ ■, .|Λ1 ι,?,.. 1 | if ' ι 1
41
60
89
100
120
154
1 ^
1 40
. .1
-Γ-Ί-]
160
Appendix HI. Ion Trap Mass Spectra
243
SABINENE CAS# 3387-41-5 MF CÍO H16 FW 136 DB5-0379 CN Bicyclo[3.1.0]hexane, 4-methylene-l-(1-methylethyl)SYNONYMS Thujene, 4(10)-.
93
INI
41
77 13
51
65.69
40
60
121
197
ILi
jm
80
120
140
SABINENE HYDRATE CAS# 15826-82-1 MF CÍO H18 O FW 154 DB5-0684 CN Bicyclo[3.1.0]hexan-2-ol, 2-methyl-5-(1-methylethyl)(1.alpha.,2.alpha.,5.alpha.)-(.+-.)- (9CI) SYNONYMS Thujanol, eis-, 4-.
im
43
93
INT
79 55 67
107 III lilillll
40
60
r-r-p 100
I
121 136 ' "i
120
I '
154
i I '
140
160
(9CI)
Part B. Appendices
244
SABINENE HYDRATE CAS# 17699-16-0 MF CÍO H18 O FW 154 DB5-0738 CN Bicyclo[3.1.0]hexan-2-ol, 2-methyl-5-(l-methylethyl)(1.alpha.,2.beta.,5.alpha.)- (9CI) SYNONYMS Thujanol, trans-4-.
106/,
43
93
INI
79 55 67
107
m
60
80
i ""i " i
160
121 136
154
'r '\ ' i'I' i' I
128
140 160
SABINENE HYDRATE ACETATE CAS# 77318-48-0 MF C12 H20 02 FW 196 DB5-1014 CN Bicyclo[3.1.0]hexan-2-ol, 2-methyl-5-(l-methylethyl)acetate, (1.alpha.,2.alpha.,5.alpha.)- (9CI) SYNONYMS None known.
100/. 43
93
INI
121
77 51 40
136
67
107
60 60
.
80
i
Uli ·
i ■ i ■ i
100
■ i
120
■ i ■ i ■ i ■ i
140
160
■ i ■ i
■ i
180 200
245
Appendix III. Ion Trap Mass Spectra SABINYL ACETATE
CAS# 5 3 8 3 3 - 8 5 - 5 MF C12 H18 02 FW 194 DB5-1135 CN B i c y c l o [ 3 . 1 . 0 ] h e x a n - 3 - o l , 4 - m e t h y l e n e - l - ( l - m e t h y l e t h y l ) · acetate, (1.alpha.,3.beta.,5.alpha.)(9CI) SYNONYMS None known.
1/ 43
91
53
65
7?
| ' i ' | ■ I '"| ' Γ "
40
68
80
135
105
I S3 1
15β
| ' I -μ ' I ' I ' | ' I ' | ' I ' | ' I ' |
100
120
149
160
130 200
SAFROLE CAS# 94-59-7 MF CÍO H10 02 FW 162 DB5-1101 CN 1,3-Benzodioxole, 5-(2-propenyl)- (9CI) SYNONYMS Allylcatechol méthylène ether. Allyldioxybenzene méthylène ether. Allyl-3,4-methylenedioxybenzene, 1-. Allylpyrocatechin méthylène ether, m-. Allylpyrocatechol méthylène ether. Methylenedioxy-allylbenzene, 3-4. Shikimole. Benzene, 4-allyl-l,2-(methylenedioxy)-.
ieex
162
104
INI
51
77
43 63
95 LU,
60
100
120
i ' l ' i ' l
148
160
246
Part B. Appendices
SANTALENE <[E],EPI-BETA-> CAS# 2 5 5 3 2 - 7 8 - 9 MF C15 H24 FW 204 DB5-1515 CN B i c y c l o f 2 . 2 . 1 ] h e p t a n e , 2 - m e t h y l 3-methylene-2-(4-methyl-3-pentenyl)-, (lR-endo)(9CI) SYNONYMS N o r b o r n a n e , 2 - m e t h y l - 3 - m e t h y l e n e - 2 (4-methyl-3-pentenyl)-.
94
163'/
41
INT 79 67 55
105
133
_dlh
L_i||[
40
122
161
189
i ' i ' i · I ' I ' 1 | ' I ' I' ' I ' | ' Ί ' | '
60
169
128 14Θ 160 180 200
220
SANTALENE <[Z],BETA-> CAS# 511-59-1 MF C15 H24 FW 204 DB5-1547 CN Bicyclo[2.2.1]heptane, 2-methyl3-methylene-2-(4-methyl-3-pentenyl)-, (lS-exo) (9CI) SYNONYMS Norbornane, 2-methyl-3-methylene-2-
(4-methyl-3-pentenyl)-.
94
10BX
INI 79 55
67 -if
40
60
122 ΙιΙ'ΐί lil 80
105 1.1 .ι. '"I" 100
120
133
147 161
189
' I1' | ' I ' | ' I ' | ' I ' | ' I ' |
140
160
180
200
220
Appendix III. Ion Trap Mass Spectra
247
SANTALENE
CAS# 5 1 2 - 6 1 - 8 MF C15 H24 FW 204 CN T r i c y c l o [ 2 . 2 . l . 0 2 , 6 ] h e p t a n e , l,7-dimethyl-7-(4-iiiethyl-3-pentenyl)-, (-)SYNONYMS None known.
100/
41
DB5-1447 (9CI)
93
INI
79 55
107
6?
121 133
189
161
204 176 L i | ' H | ' I ' [' I ' I ' I ' | ' I ' | ' I ' | ' I ' |
fU ' Il | ' I 40 60
100
120
140
160
180
SANTALOL <[E],CIS,EPI-BETA-> CAS# 42495-69-2 MF C15 H24 O FW 220 CN 2-Penten-l-ol, 2-methyl-5-(2-methyl3-methylenebicyclo[2.2.1]hept-2-yl)-, [1R-[1.alpha.,2.beta.(Z),4.alpha.]]- (9CI) SYNONYMS None known.
200
220
DB5-2122
94
(D<^X INI
79
43 55
6?
II ,ιι lililí
40
60
107 122 ΠΤ
100
133
147 161 173
jua "H 1 I""1 | Ί 120
140
' I' 160
180
202
T~r
200
220
Part B. Appendices
248
SANTALOL <[Z],CIS,BETA-> CAS# 77-42-9 MF C15 H24 O FW 220 DB5-2155 CN 2-Penten-l-ol, 2-methyl-5-(2-methyl3-methylenebicyclo[2.2.l]hept-2-yl)-, [IS-[1.alpha.,2.alpha.(Z),4.alpha.]]- (9CI) SYNONYMS 2 - P e n t e n - l - o l , 2 - m e t h y l - 5 - ( 2 - m e t h y l 3-methylene-2-norbomyl)-. Santalol b.
94
<0tX INI 79
43 55 67
185 i?2
189 2Θ3 133 147 161 1 ι 'Ί ' τ ' ι ' ι ' Ί ' i ' i ' i 120 148 160 188 288 228
ii , illlil, , ι Ι
48
68
189
SANTALOL· <[Z],TRANS,BETA-> CAS# 37172-32-0 MF C15 H24 O FW 220 CN 2-Penten-l-ol, 2-methyl-5-(2-methyl3-methylenebicyclo[2.2.l]hept-2-yl)-, [1S-[1.alpha.,2.alpha.(E),4.alpha.]]- (9CI) SYNONYMS None known.
DB5-2199
94
1007.
INI
79
41
165 122
55 67 III , l, 11 111
48
68
1
88
ψ
147 161
189
I ' I ' I ' I ' I'' I ' I ' I ' I ' I ' I ' I ' I ' I
188 120 140 168 188 208
228
249
Appendix III. Ion Trap Mass Spectra SANTALOL CAS# 1 1 5 - 7 1 - 9 MF C15 H24 O FW 220 DB5-2061 CN 2 - P e n t e n - l - o l , 5-(2,3-dimethyltricyclo 02 6 [2.2.1. ' ]hept-3-yl)-2-inethyl-, [R-(Z)](9CI) SYNONYMS S a n t a l o l a . Sandal. Santalol, eis-.alpha.·
94
iw,
41
INI
79
185 121
55 67 133 147 159 '
40
60
180
120
■
140
1
173
ψ
L_
282 I
| ' I ' | ' I i I ' I ' I
160
188
200 228
SANTALOL ACETATE <[E],CIS,EPI-BETA-> CAS# 7 5 9 9 2 - 9 0 - 4 MF C17 H26 02 FW 262 DB5-2349 CN 2 - P e n t e n - l - o l , 2-methyl-5-(2-methyl-3-methylenebicyclo [2.2.1]hept-2-yl)~, acetate, [1.alpha.,2.beta.(Z),4.alpha.]-(+)(9CI) SYNONYMS None known.
100/. 43 0
94
INI
.0-CCH 3
79
67 53 58
105 119 ψ
Ul
.
159173 « 7 202
I ' I' I' I' I' I' I■ I' I' I■ I' I■ I'I' I' I'I'I' I' I' I' I'I' I'I
180
158
200
250
380
250
Part B. Appendices
SANTALOL ACETATE <[Z],CIS,BETA-> CAS# 77-43-0 MF CX7 H26 02 FW 262 DB5-2378 CN 2-Penten-l-ol, 2-methyl-5-(2-methyl-3-methylenebicyclo [2.2.1.]hept-2-yl)-, acetate, [IS-[1.alpha.,2.alpha.(Z),4.alpha.]]- (9CI) SYNONYMS Santalyl acetate (eis-.beta.-).
my,
94
43
INI 79 53
67
185121., 4 J i 147
mi
173187 202
I 'Τ' Π I ' | ' 1 ' P I ' I ' | ' I ' I ' I ' I ' | ' I ' I ' I ' I '
T T T T
58
158
280
250
300
SANTALOL ACETATE < [ Z ] » T R A N S , B E T A - >
CAS# 7 8 8 5 6 - 3 9 - 0 MF C17 H26 02 FW 262 DB5-2480 CN 2 - P e n t e n - l - o l , 2-methyl-5-(2-methyl-3-methylenebicyclo [2.2.1.]hept-2-yl)-, acetate, [1S-[1.alpha.,2.alpha.(E),4.alpha.]]- (9CI) SYNONYMS None known.
1607,43
94
0 II
0-CCH-,
79
53
67
Γ'Ί' 'Ί 50
105121134 I ■ | »4
100
y
159 187 202
I'l'l
150
I'M I' I'l'l'l'l'l'l'l'l'l
200
250
300
Appendix III. Ion Trap Mass Spectra
251
SANTALOL ACETATE CAS# 41414-75-9 MF C17 H26 02 FW 262 DB5-2293 CN 2-Penten-l-ol, 5-(2,3-dimethyltricyclo[2.2.1.02 > 6 ] hept-3-yl)-2-methyl-, acetate, stereoisomer (9CI) SYNONYMS Santalyl acetate, alpha.-.
180·/ 43 0 0-CCH3
93
INI 79 55 67
185 121
187 262 174
133 , 159
I'T'El'n'l'nlVriVl'l'HMMMTMmM'l 288 388 188 158 258
59 SANTALONE
CAS# 59300-51-5 MF Cil H16 0 FW 164 DB5-0883 CN Ethanone, l-(2,3-dimethyltricyclo[2.2.1.02,6]hept-3-yl) · (9CI) SYNONYMS Tricyclo[2.2.1.02,6]heptane, ethanone deriv.
91 0
413 «
79 It 5
55 «) 7 2 1 48
i
1
,Ι,ιΙ
1 ' 1 60
,,,.1.1
11 ' ', 1 J
38
1
119
1 I ■ ■ 188 12¡8
11¡4 131 ■
1
■
|
148
■
1
1 1 1 168
1
1 188
252
Part B. Appendices
SANTENE CAS# 529-16-8 MF C9 H14 FW 122 DB5-0253 CN Bicyclo[2.2.1]hept-2-ene/ 2,3-dimethyl- (9CI) SYNONYMS 2-Norbornene, 2,3-dimethyl-.
79
34
INI
91 41 40
51
4
65
122
185
68
160
12Q
SANTOLINA TRIENE CAS# 2153-66-4 MF CIO H16 FW 136 DB5-0277 CN 1,4-Hexadiene, 3-ethenyl-2,5-dimethyl(9CI) SYNONYMS 1,4-Hexadiene, 2,5-dimethyl-3-vinyl-. Santolinatriene.
93
it-ox
79
41
121
67
INI
105
53
"T 40
60
Ί—
r
120
140
Appendix III. Ion Trap Mass Spectra
253
SCLAREOL CAS# 515-03-7 MF C20 H36 02 FW 308 DB5-3149 CN 1-Naphthalenepropanol, .alpha.-ethenyldecahydro2-hydroxy-.alpha.,2,5,5,8a-pentamethyl-, [1R-[1.alpha.(R*),2.beta.,4a.beta.,8a.alpha.]]- (9CI) SYNONYMS Labd-14-ene-8,13-diol, (13R).
{43
55 67
81 9.5
189 121
135149163
177 191
203 257 ¿ I 217 | 273 290 i |"'"i ι p p'| η ' n Ρ Ί ■'"[■ τ■4ι n >τ> ρ ι » ι * ι ■ ι j | ■ ι * ι » ι * ι ■ ( * ι ■ r 50 160 158 209 25Θ 300 SELINENE CAS# 473-13-2 MF C15 H24 FW 204 DB5-1631 CN Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2(1-methylethenyl)-, [2R-(2.alpha.,4a.alpha.,8a.beta.)](9CI) SYNONYMS Eudesma-3,ll-diene. Selina-3,11-diene.
108:/
93
41
79
105
67
133
55
INI
147
1
40
68
39
ri i
161 175
i ' i ' n | ' i ' | ' i 'ι
10Θ 129 140 169
204 I ' I I 'I
181
Part B. Appendices
254 SELINENE
CAS# 1 7 0 6 6 - 6 7 - 0 MF C15 H24 FW 204 DB5-1608 CN N a p h t h a l e n e , d e c a h y d r o - 4 a - m e t h y l - l - m e t h y l e n e 7-(l-methylethenyl)-, [4aR-(4a.alpha.,7.alpha.,8a.beta.)]· (9CI) SYNONYMS E u d e s m a - 4 ( 1 4 ) , 1 1 - d i e n e . Selina-4(14),11-diene.
100/.
41
INT
67
79
93
105
53 133 147 161 175 189
264
I ' | ' I ' I ' I ' I ' I ' I ' I
40
100
60
120 140 160 180
200
SESQOIPHELLANDRENE
CAS# 2 0 3 0 7 - 8 3 - 9 MF C15 H24 FW 204 DB5-1702 CN C y c l o h e x e n e , 3 - ( l , 5 - d i m e t h y l - 4 - h e x e n y l ) - 6 - m e t h y l e n e - , [S-(R*, S * ) ] (9CI) SYNONYMS 2 - H e p t e n e , 2 - m e t h y l - 6 - ( 4 - m e t h y l e n e 2-cyclohexen-l-yl)-, (l'R,6S)-(-)-.
IX 41
69 91
INI
77 105
55
161 120 133 I.
| ' I
40
60
I,
204 1 4 ?
| ' I ' I ,' ,ιΙ I ' ,I 'ΊI
100
I
, ill" I
I
I
I
I
I
120 140 160 180
I
I
I Ί
200
Appendix III. Ion Trap Mass Spectra
255
SKATOLE CAS# 83-34-1 MF C9 H9 N FW 131 DB5-1347 CN ÎH-Indole, 3-methyl (9CI) SYNONYMS Methylindole, 3-. Scatole. Methylindole, .beta. índole, 3-methyl.
130
100/
CÛ
\
INI.
51
41 •
i
40
·
1
'
1
60
'
103
77
65
nil, 1
'
1
A,
89
'
1
1
100
'
i
11
i
'
129
· 1
1
' 1
140
SPATHULENOL
CAS# 6 7 5 0 - 6 0 - 3 MF C15 H24 O FW 220 DB5-1825 CN l H - C y c l o p r o p [ e ] a z u l e n - 7 - o l , d e c a h y d r o 1,1,7-trimethyl-4-methylene-, [laR-(la.alpha.,4a.alpha.,7.beta.,7a.beta.,7b.alpha.)]· (9CI) SYNONYMS E s p a t u l e n o l .
100/
43
91
INI
79 55
Im 40
67
105 119 131 147 159
J 60
205
100
' i ' I ' '
120
140
177 187 _i
160
I ' I ' I ' I ' I
180
200
220
256
Part B. Appendices
TAGETONE CAS# 3588-18-9 MF CÍO H16 O FW 152 DB5-0758 CN 5,7-Octadien-4-one, 2,6-dimethyl-, (Z)- (9CI) SYNONYMS Tagetone, [Z]-.
67
95 INI
41 1Q9 152 79
53 ι
40
-ll.il'
L
60
I
i "|" '
I
115
137
I ' i I 'I' I 12Θ 140 160
100
TAGETONE CAS# 6752-80-3 MF CÍO H16 O FW 152 DB5-0741 CN 5,7-Octadien-4-one, 2,6-dimethyl-, (E)- (9CI) SYNONYMS Tagetone, [E]-.
67
1907,
95
INI
5157 40
kflL* 60
81
T1-^
109 1
.« 137 123' I 'I I 152 I'| 'Γ' I 120 1 4 0 160
257
Appendix III. Ion Trap Mass Spectra
TERPINENE CAS# 99-86-5 MF CIO H16 FW 136 DB5-0457 CN 1,3-Cyclohexadiene, l-methyl-4-(l-methylethyl)- (9CI) SYNONYMS Terpilene. p-Mentha-1,3-diene. Isopropyl-l-methyl-1,3-cyclohexadiene, 4-.
íeex
93 121 77
INI
13 41
51
165
65 Jli
48
68
80
i
'I
120
108
140
TERPINENE CAS# 99-85-4 MF CIO H16 FW 136 DB5-0545 CN 1,4-Cyclohexadiene, l-methyl-4-(l-methylethyl)- (9CI) SYNONYMS Crithmene. Moslene. Mentha-l,4-diene, p-. Isopro pyl-l-methyl-l,4-cyclohexadiene, 4-.
93
INI
77
136
41 51
185
65 68
88
K-±
121 J
128
uM
140
Part B. Appendices
258
TERPINENYL ACETATE <4-> CAS# 4821-04-9 MF C12 H20 02 FW 196 DB5-0627 CN 3-Cyclohexen-l-ol, 4-methyl-l-(l-methylethyl)-, acetate (9CI) SYNONYMS Menth-l-en-4-ol, acetate, p-. Terpinen-4-ol acetate, 1-.
93
16G/.
43 INI 121
79
136
55 10b 1 III , H liliΚΛ +-H I '"I
LJUffiL
40
60
180
154
' I ' | ' I ' | ' I ' |
120 140 160 180
200
TERPINENYL ACETATE
CAS# 8 0 - 2 6 - 2 MF C12 H20 02 FW 196 DB5-1264 CN 3 - C y c l o h e x e n e - l - m e t h a n o l , .alpha.,.alpha.,4-trimethyl-, acetate (9CI) SYNONYMS M e n t h - l - e n - 8 - o l , a c e t a t e , p - .
1ΘΘΖ 4 3
121
93
INT
«
79
53 ,
40
136 105
n i n ' \ ' H | ' Ί ' 4, | ' i "i ! i ' | ' i ' | ' i ' | "''■■''
'■'"■
60
LÜ
80
100 120 140 160 180 200
Appendix III. Ion Trap Mass Spectra
259
TERPINEOL <[E]-BETA-> CAS# 7299-40-3 MF CIO H18 O FW 154 DB5-0736 CN Cyclohexanol, 1-methyl-4-(1-methylethenyl)-, trans- (9CI) SYNONYMS Menth-8-en-l-ol, stereoisomer, p-. Terpineol (cis-beta-) (eis is relative to methyl vs. methylmethylethenyl groups).
< 43
INI 55
71 67
93 79
Jji 68
48
I?? 121
13
' ' i ■ i · | ' i ' | ' i '
169
128
I
148 168
TERPINEOL <[Z]-BETA-> CAS# 7 2 9 9 - 4 1 - 4 MF CÍO H18 O FW 154 DB5-0783 CN C y c l o h e x a n o l , l - m e t h y l - 4 - ( 1 - m e t h y l e t h e n y l ) , e i s (9CI) SYNONYMS M e n t h - 8 - e n - l - o l , p - . Terpineol (trans-beta-) (trans i s r e l a t i v e t o methyl v s . m e t h y l - m e t h y l e t h e n y l g r o u p s ) .
i 43 =
71 55 T
67
93
69
187
79
i |lili|iil,...|JI|l.,lil 48
OH
89
I
| '"'I'
121
136
jdJJL,
' I ' I ' I
128
149
' I ' I
168
260
Part B. Appendices
TERPINEOL CAS# 586-82-3 MF CIO H18 O FW 154 DB5-0712 CN 3-Cyclohexen-l-ol, l-methyl-4-(l-methylethyl)- (9CI) SYNONYMS Menth-3-en-l-ol, p-. Terpinen-1-ol, 3-.
188·/.
43
81
INI 55
1 0 ? 1 2 1 1 36
9.3
67
111 48
68
m
τ-Τ
188
125
T""^
128
I ' ι 'I 148 168
TERPINEOL < 4 - >
CAS# 562-74-3 MF CÍO H18 O FW 154 DB5-0820 CN 3-Cyclohexen-l-ol, 4-methyl-l-(l-methylethyl)- (9CI) SYNONYMS Menth-l-en-4-ol, p-. Carvomenthenol, 4-. Terpinen-4-ol. Terpinen-4-ol, 1-. Methyl-l-isopropyl-3-cyclohexen-l-ol, 4-.
188-/
43
71
93 INI 55 67
81 77 ,86 98 188
125 128
136 148
154 168
261
Appendix III. Ion Trap Mass Spectra TERPINEOL
CAS# 9 8 - 5 5 - 5 MF CIO H18 O FW 154 DB5-0852 CN 3 - C y c l o h e x e n e - l - m e t h a n o l , . a l p h a . , . a l p h a . ,4-trimethyl(9CI) SYNONYMS Menth-l-en-8-ol, p-. (4-Methyl-3-cyclohexenyl)-2-propanol, 2-.
59
m 43
81
INI
93
121
67 55
71
136
107
lilLu.
48
60
1Θ0
80
120
140
160
TERPINOLENE CAS# 586-62-9 MF CIO H16 FW 136 DB5-0608 CN Cyclohexene, l-methyl-4-(l-methylethylidene)- (9CI) SYNONYMS Mentha-l,4(8)-diene, p-. Isopropylidene1-methylcyclohexene, 4-. Isoterpinene.
93 121
136
79
INI
105 51 T 40
67 132
M lili
60
11
180
120
140
Part B. Appendices
262
TETRACOSANE CAS# 646-31-1 MF CN Tetracosane (9CI) SYNONYMS None known.
C24 H50
FW 338
DB5-3462
K 57 CH3(CH2)22CH3
71 INI
85
97111 125
ixm.
U ■ ΡΊ L·,| ' P I ' I ' I ' |'l' I ' I Ί ' | ' I ' I ' I ' I ' | ' I ' I ' I Ί ' | P | H 'I 50
100
150
TETRADECANE CAS# 629-59-4 MF CN Tetradecane (9CI) SYNONYMS None known.
10BZ
200
C14 H30
250
300
FW 198
DB5-1398
57
43
CH 3 (CH 2 ), 2 CHj
71
INI
85
^—j·
I ■ i■I■i'Γ
40
£0
9.9 1 1 1 126 1
'' Γ
80 100
| ' I ' | ' I ' I ' I ' | ' I'
120
140 160 180 2
Appendix III. Ion Trap Mass Spectra
263
TETRADECANOL CAS# 112-72-1 MF C14 H30 O FW 214 DB5-2056 CN 1-Tetradecanol (9CI) SYNONYMS Lanette Wax KS. Loxanol V. Myristic alcohol. Myristyl alcohol. Tetradecyl alcohol. Tetradecan-1-ol, n-. Lanette K. Alfol 14. Hydroxytetradecane, 1-. Kalcohl 40.
m/. 4i CH3(CH2)130H
55
69
INI
83 97
, ' ' I ' ' '"| ' I ' | ' I ' | ' I ' | ' I ' | ' I ' | ' I ' I 16Θ 120 140 160 180 200 220 40 60 TETRADECENE CAS# 1120-36-1 MF C14 H28 FW 196 DB5-1377 CN 1-Tetradecene (9CI) SYNONYMS Tetradec-1-ene, n-. Tetradecene, .alpha.-. Butadecene, 1-.
K t H 2 OCH(CH 2 ) n CH 3
55 69
INI
83
97 111 125 138
I ' I ' I ' I ' I ' I i' I ' I ' I ' i ' I · I ' I ■ i ■ I ' I ' I
49
60
89
109 120 149 160 189
290
264
Part B. Appendices
TETRAHYDRO LINALOOL CAS# 78-69-3 MF CIO H22 O FW 158 DB5-0632 CN 3-Octanol, 3,7-dimethyl- (9CI) SYNONYMS 2,6-Dimethyl-6-octanol. Linalool tetrahydride.
73
69 INI 43 55 85 fUi
129
95 163
140
120
160
THÜJENE CAS# 2867-05-2 MF CÍO H16 FW 136 DB5-0307 CN Bicyclo[3.1.0]hex-2-ene, 2-methyl-5-(l-methylethyl)SYNONYMS Thujene, 3-. Origanene.
91
m·/, 77 INI 41 51
65
I, Ulli ...I 48 60
73
185 100
115 i?l
120
136 140
(9CI)
265
Appendix III. Ion Trap Mass Spectra
THUJONE CAS# 546-80-5 MF CIO H16 O FW 152 DB5-0642 CN Bicyclo[3.1.0]hexan-3-one, 4-methyl-l(1-methylethyl)-, [IS-(1.alpha.,4.alpha.,5.alpha.)]- (9CI) SYNONYMS Thujanone, 3-, (1S,4R,5R)-(-)-. Thujone.
Isothujone, (-)-.
mv.
Isothujone, (-)-3-.
Thujone, trans-.
67 41 .1
95
INI
189 55
T-p-T-
T—Γ
69
40
123
135
120
140
152 160
THUJONE CAS# 471-15-8 MF CÍO H16 O FW 152 DB5-0667 CN Bicyclo[3.1.0]hexan-3-one, 4-methyl-l-(l-methylethyl) [IS-(1.alpha.,4.beta.,5.alpha.)]- (9CI) SYNONYMS (+)-Isothujone. Thujanone, 3-, (1S,4S,5R)-(+) ■ Isothujone. Thujone, eis-. Thujone, (+)-.
168/
67
4.
95 81 INI 55
40
+601
109
73
135 T-T
80
120
152 I 'i' I
140
160
266
Part B. Appendices
THUJOPSENE CAS# 470-40-6 MF C15 H24 FW 204 DB5-1467 CN Cyclopropa[d]naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, [las-(la.alpha.,4a.beta.,8aR*)]- (9CI) SYNONYMS Sesquichamene. Widdrene. Thujopsene, cis-(-)-
IW.
119 105
41
91 79
INI 55 69 128 48
68
168
147
Y ITS Ψ T
1 ' I I 'I
T 120 148 168 188
288
THYMOHYDRO QUINONE
CAS# 2 2 1 7 - 6 0 - 9 MF CÍO H14 02 FW 166 DB5-1770 (9CI) CN 1 , 4 - B e n z e n e d i o l , 2 - m e t h y l - 5 - ( l - m e t h y l e t h y l ) SYNONYMS C y m e n e - 2 , 5 - d i o l , p - . Hydrothymoquinone. Thymoquinol. Methyl-5-isopropylhydroquinone, 2-. Isopropyl-5-methylhydroquinone, 2-. Dihydroxy-p-cymene, 2,5-.
151
my,
INI 166
95
43
67
53
77 73
48
68
91
185
ι ' I ' i I 88 188
123 133 i—t—i—i
128
i—r
148
168
Appendix III. Ion Trap Mass Spectra
267
THYMOL CAS# 89-83-8 MF CIO H14 O FW 150 DB5-1113 CN Phenol, 5-methyl-2-(l-methylethyl)- (9CI) SYNONYMS Cymen-3-ol, p-. Hydroxy-p-cymene, 3-. Thyme camphor. Hydroxy-l-isopropyl-4-methylbenzene, 2Methyl-6-isopropylphenol, 3-, Isopropyl-5-methylphenol, Methyl-2-Isopropylphenol, 5-. Thymol, m-. Isopropy-3-methylphenol, 6-. Isopropyl-m-cresol, 6-.
135
INI 91 5,1
41
65 i
40
77
bJbi ' i r
£0
80
15Θ
107liS -Ui-
' i ' i
100
121
' n
'i
' i ' i ' i
120
140 160
THYMOL ACETATE CAS# 528-79-0 MF C12 H16 02 FW 192 DB5-1278 CN Phenol, 5-methyl-2-(l-methylethyl)-, acetate (9CI) SYNONYMS None known.
135
INI 43
150 51 65
77
1
1
40
91
1 i ■■H ' Ί I "' I"14 ' ' I
60
80
115
la
120
I " '
140
l
I
l
160
192 180 290
268
Part B. Appendices
THYMOL METHYL ETHER
CAS# 1 0 7 6 - 5 6 - 8 MF C i l H16 O FW 164 DB5-0968 CN B e n z e n e , 2 - m e t h o x y - 4 - m e t h y l - l - ( l - m e t h y l e t h y l ) (9CI) SYNONYMS A n i s o l e , 2 - i s o p r o p y l - 5 - m e t h y l - . Thymyl m e t h y l ether. Methyl thymyl e t h e r . Methoxy-p-cymene, 3 - . Isopropy1-3-methoxytoluene, 4-. Isopropyl-5-methylanisole, 2-. Methylthymol, 0 - . Methyl thymol e t h e r . Isopropyl-2-methoxy-4-methylbenzene, 1-.
149
100'/
INI
91
41 51 A.
49
65 1
ll 69 |
«
117
77
105
73
164 134
jk.
I ''""| ' T " 1 I ' " 1 ' I '""Ι' ' I"" 1 I ' " ' I ' I "' I
Il h , I ,i
89
199
129
149 169
THYMOQUINONE CAS# 490-91-5 MF CÍO H12 02 FW 164 DB5-1003 CN 2,5-Cyclohexadiene-l-,4-dione, 2-methyl-5-(l-methylethyl) · (9CI) SYNONYMS Mentha-3,6-diene-2,5-dione, p-. Cymene-2,5-dione, p-. Isopropyl-5-methylbenzoquinone, 2-. Methyl-5-isopropyl-l,4-benzoquinone, 2-.
100/
93 121 164 136 149
INI 67
198 115 1
69
' I' i
199
129
131
τ"Η
149
169
269
Appendix III. Ion Trap Mass Spectra TORREYOL
CAS# 1 9 4 3 5 - 9 7 - 3 MF C15 H26 O FW 222 DB5-1984 CN 1 - N a p h t h a l e n o l , 1,2,3,4,4a,7,8,8a-octahydro1,6-dimethyl-4-(1-methylethyl)-, [1R-(1.alpha.,4.beta.,4a.beta.,8a.beta.)](9CI) SYNONYMS C a d i n - 4 - e n - 1 0 - o l , l . b e t a . - . Cedreanol, ( - ) - . Cadinol, . d e l t a . - . Amorphan-3-en-9-ol.
im 43
161
INI 79
93
1Θ5
55 6.7
204
133 i i In 49
60
190
128
I ' | ' I ' I ' I ' I ' I ' I ' I
140
160
180
200 220
TOTAROL
CAS# 511-15-9 MF C20 H30 O FW 286 DB5-3253 CN 2-Phenanthrenol, 4b,5,6,7,8,8a,9,10-octahydro4b,8,8-trimethyl-l-(l-methylethyl)-, (4bS-trans)(9CI) SYNONYMS P o d o c a r p a - 8 , l l , 1 3 - t r i e n - 1 3 - o l , 1 4 - i s o p r o p y l - .
271
INI
1?5189
201
69 55 V « 1051
50
5 bhj
T ' T i |'"Ι'"Τ
100
145159 yi"i .y 150
I ' I' I ' I'I
215 229 1
286 243
I'I1 I'I'I'I' 1
200
250
»'"'I 300
Part B. Appendices
270
TRICOSANE CAS# 638-67-5 MF CN Tricosane (9CI) SYNONYMS None known.
C23 H48
FW 324
DB5-3292
100Z 57 CH3(CH2)21CH3
71 INI
85
97
Ü
111
125141154
1
fini ' IIf' Ti i*f 'I ' I' | ' I ' I ' I ' I ' | ' I ' I ' I ' I ' | ' I ' I ' I ' I ' | ' I ' I ' I i ' I 'Ί ' T ' Π
58
löö
150
200
TRICYCLENE
CAS# 5 0 8 - 3 2 - 7 MF CÍO H16 CN T r i c y c l o [ 2 . 2 . 1 . 0 2 , 6 ] h e p t a n e , SYNONYMS C y c l e n e .
388
258
FW 136 DB5-0301 1,7,7-trimethyl(9CI)
93
mv.
INI
77 41 67
51
185
4-1-
48
68
188
121
136
l 'T ' I " I
128
148
271
Appendix HI. Ion Trap Mass Spectra TRIDECANE CAS# 6 2 9 - 5 0 - 5 MF CN T r i d e c a n e (9CI) SYNONYMS None known.
MY,
1Λ
1 43
C13 H28
FW 184
DB5-1140
57 CHj(CH2)„CH3
71
INI
85
48
I
68
TRIDECANOL CAS# 26248-42-0 MF CN Tridecanol (9CI) SYNONYMS None known.
98
' "Hi, '|
188
,'
112 11 Γ
'
|
'
128
I '
C13 H28 O
|
'
148
FW 200
I '
|
'
I '
| '
168 188
DB5-1822
188'/ 41
55
CHj(CH2),20H
69 83
INI
97
111
ΙμΛ
i ■ ■ ■ i■
48
68
iI
188
' Γ ' I' I' | ' I'|
I '|'I'I'I'I' I
128 148 168 188 288 228
Part B. Appendices
272
TRIDECENE CAS# 2437-56-1 MF C13 H26 FW 182 DB5-1120 CN 1-Tridecene (9CI) SYNONYMS Tridec-1-ene, n-. Tridecene, .alpha.
1007
41 H2C=CH(CH2)10CH3
55 INI.
69 83 97
\
Uγ+^ LiÜu
40
1
f-rf
1 '
60
■f-pf
1
il
i
1 ' 1 ' 1 ' ι ' ι ' ι'
190
120
140
I ' «' I ' ' ' I
m
180
UMBELLULONE CAS# 24545-81-1 MF CIO H14 O FW 150 CN B i c y c l o [ 3 . 1 . 0 ] h e x - 3 - e n - 2 - o n e , 4 - m e t h y l - l (1-methylethyl)(9CI) SYNONYMS T h u j e n - 2 - o n e , 3 - .
200
DB5-0804
108
1007.
91
INT
79
41 51
65
150
122 M
40
i
60
80
100
120
140
160
Appendix III. Ion Trap Mass Spectra
UNDECANE CAS# 1120-21-4 MF CN Undecane (9CI) SYNONYMS Hendecane.
273
FW 1 5 6
Cil H24
DB5-0636
57
100'/
CH3(CH2)9CH3
41
INT
71 85 I
40
J. I "i" |
60
| M
>
T '
M
| '
80
97
I ' I
'
180
112
I '
| '
128
I ' | ' I
140
' |
160
UNDECANOL CAS# 112-42-5 MF Cil H24 O FW 172 DB5-1323 CN 1-Undecanol (9CI) SYNONYMS Undecyl alcohol. Hendecanoic alcohol. Hendecanol, 1-. Hendecyl alcohol. Undecyl alcohol, nUndecan-1-ol, n-.
mv. 41 CHj(CH2)100H
55 69
INI
83
49
68
97
' I' '
1Θ9
—J—, P-M-
128
14G
160
18Θ
274
Part B. Appendices
VALENCENE CAS# 4630-07-3 MF C15 H24 FW 204 DB5-1624 CN Naphthalene, l,2,3,5,6,7,8,8a-octahydro1,8a-dimethyl-7-(1-methylethenyl)-, [1R-(1.alpha.,7.beta.,8a.alpha.)] (9CI) SYNONYMS Eremophila-l(lO),11-diene, 4.beta.H,5.alpha.-.
91
41
105
79
119 13
67
INT
284
55
40
161
147
bö
B0
175
189
100 120 140 169 180 200
220
VANILLIN CAS# 121-33-5 MF C8 H8 03 FW 152 DB5-1375 CN Benzaldehyde, 4-hydroxy-3-methoxy- (9CI) SYNONYMS Hydroxy-3-methoxybenzaldehyde, 4-. Vanillic aldehyde. Vanillaldehyde. Lioxin. Hydroxy-mmethoxybenzaldehyde, p-. Methoxy-4-formylphenol, 2-. Hydroxy-5-methoxybenzaldehyde, 4-. Formyl-2-methoxyphenol, 4-. Hydroxy-m-anisaldehyde, 4-.
1607,
151 0CH 3
INI
81 53 41
109 123
65 77 60
93
137 120
140
160
Appendix III. Ion Trap Mass Spectra
275
VANILLIN CAS# 121-32-4 MF C9 H10 03 FW 166 DB5-1522 CN Benzaldehyde, 3-ethoxy-4-hydroxy(9CI) SYNONYMS Bourbonal. Ethavan. Ethovan. Ethylprotal. Protocatechuic aldehyde ethyl ether. Quantrovanil. Vanillal. Hydroxy-3-ethoxybenzaldehyde, 4-. Vanirom. Ethoxy-4-formylphenol, 2-.
my,
17 ,0CH2CH3
INI 166 53 43
81 63
92
..hl
40
169
60
160
119 120
148
I
' | '
168
I
ISO
VANILLIN CAS# 148-53-8 MF C8 H8 03 FW 152 DB5-1138 CN Benzaldehyde, 2-hydroxy-3-methoxy(9CI) SYNONYMS Anisaldehyde,2-hydroxy-, m-. Formylguaiacol, 6Hydroxy-3-methoxybenzaldehyde, 2-. Methoxy-2-hydroxybenzaldehyde, 3-. Methoxysalicylaldehyde, 3-. Formyl-2-methoxyphenol, 6Hydroxy-m-anisaldehyde, 2-.
152
188/.
53
INI
1Θ6 81 63 76
41 60
121
92 180
12Θ
136 I
' I ·I
140
160
Part B. Appendices
276
VERBENOL CAS# 1845-30-3 MF CÍO H16 0 FW 152 DB5-0727 CN Bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl-, (1.alpha.,2.beta.,5.alpha.)- (9CI) SYNONYMS 2-Pinen-4-ol, eis-.
m/, 4i
79
94
59 «
INI
1Θ9
55
49
60
137
Γ-1,
128
140
168
VERBENOL CAS# 1820-09-3 MF CÍO H16 0 FW 152 DB5-0735 CN Bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl-, (1.alpha.,2.alpha.,5.alpha.)- (9CI) SYNONYMS 2-Pinen-4-ol, trans-.
K 4.
67 55
81
91 109
59 j-μ.
40
60
u
1.9
123 137 4-T-H
120
14Θ
160
277
Appendix III. Ion Trap Mass Spectra
VERBENONE CAS# 80-57-9 MF CIO H14 0 FW 150 DB5-0894 CN Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethy1- (9CI) SYNONYMS Pinen-4-one, 2-.
91
107
79 13
41
INI
55
67
150 122
60
80
100
120
140
160
VERBENYL ACETATE CAS# 29135-27-1 MF C12 H18 02 FW 194 DB5-1091 CN Bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl-, acetate, [1R-(1.alpha.,2.beta.,5.alpha.)- (9CI) Verbenol, SYNONYMS Pinen-4-ol, 2-, acetate, (1R,4R,5R)-. eis-,acetate.
K 43
119 INI
91
5? 67 40
60
109
77
134 |' I ' | ' I ' I ' I ' I
100
120 140 160 180
200
278
Part B. Appendices
VERBENYL ACETATE CAS# 1203-21-0 MF C12 H18 02 FW 194 DB5-1119 CN Bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl-, acetate, (1.alpha.,2.alpha.,5.alpha.)- (9CI) SYNONYMS Pinen-4-ol, acetate, trans-, 2-, Verbenol, transacetate.
m·/, 43
119 O-CCHj
91
INI
51 65
77
109
134
ill III! ,11 I ' ' '
60
I "' | ' I ' I ' I ' | ' I ' |
128
80
140
160
180
200
VIRIDIFLORENE CAS# 21747-46-6 MF C15 H24 FW 204 DB5-1628 CN lH-Cycloprop[e]azulene, la,2,3,5,6,7,7a,7b-octahydro1,1,4,7-tetramethyl-, [laR-(la.alpha.,7.alpha., 7a.beta.,7b.alpha.)]- (9CI) SYNONYMS Ledene.
105
100/
93 161
79 INI
133
67
189 147
55
175
204
U 40
100
120 140 160 180 200
220
Appendix III. Ion Trap Mass Spectra
279
VIRIDIFLOROL CAS# 552-02-3 MF C15 H26 O FW 222 DB5-1859 CN lH-Cycloprop[e]azulen-4-ol, decahydro-1,1,4,7tetramethyl-, [laR-(la.alpha.,4.beta.,4a.beta., 7.alpha.,7a.beta.,7b.alpha.)]- (9CI) SYNONYMS Himbaccol.
285 43 95
INI
189 149
81 67
161
121
189
35
55
175 Il .1 III. h. 1I Π i""'""| 'τ '"Γ π"| u i' ' " Π ι ' I ' ι ' | ι 'Ί Ί ' , 228 48 60 89 ICO 120 140 160 180 200 WIDDROL CAS# 6 8 9 2 - 8 0 - 4 MF C15 Η26 O FW 222 DB5-1878 CN l H - B e n z o c y c l o h e p t e n - 7 - o l , 2 , 3 , 4 , 4 a , 5 , 6 , 7 , 8-octahydro-l,1,4a,7-tetramethyl-, (4aS-cis)(9CI) SYNONYMS None known.
V, 43
95
55
40
60
151
109
67 81
t rn
100
12 135
164 120
140
160
191
287 222
I ' I ' Γ' I ' I ' I ' I
180
200 220
280
Part B. Appendices
YLANGENE CAS# 14912-44-8 MF C15 H24 FW 204 DB5-1322 CN Tricyclo[4.4.0.02'7]dec-3-ene, 1,3-dimethyl-8-(l-methylethyl)-, stereoisomer (9CI) SYNONYMS Tricyclo[4.4.0.02'7]dec-3-ene, 8-isopropyl1 , 3 - d i m e t h y l - , ( 1 S , 2 R , 6R,7R,8S) - ( + ) - . (+ )-Ylangene. Copaene, ( + ) - . a l p h a . -
105
41
119
91
INI
161
79 55 6.7
133 128 147 1
40
100
60
i ' i ' i
189 204 I
I I I
I Ί I
120 140 160 180 200
220
ZINGIBERENE CAS# 4 9 5 - 6 0 - 3 MF C15 H24 FW 204 DB5-1634 CN 1 , 3 - C y c l o h e x a d i e n e , 5-(l,5-dimethyl-4-hexenyl)-2-methyl-, [S-R*,S*)](9CI) SYNONYMS Zingiberene, 1-. Zingiberene.
119
160·/
41
93
INI
55
40
U 60
69
ii_
77 105 133
161
204
| ' "^Ί ' " Ί ' ' I ' · ¡ ' I ' | ' I ' | ' I ' | ' I
100
120 140 160 180
200
ION TRAP MASS SPECTRA OF COMPOUNDS
Part B. Appendices
30
ABIETAL CAS# 6704-50-3 MF C20 H30 O FW 286 DB5-3296 CN 1-Phenanthrenecarboxaldehyde, 1,2,3,4,4a,4b, 5,6,10,10a-decahydro-l,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]- (9CI) SYNONYMS Abietaldehyde. Abietinal. Podocarpa-
7,13-dien-15-al,
13-isopropyl-.
7,13-Abietadien-18-al.
131
100'/
187
41
HC=0
INI 105
9
55 67 7,9 Í
m
58
117
255
159
íwwl ψτΓπ
100
286
243
145
150
I '] ' I1 I ' I ' I
200
271
TTT
250
300
ABIETATRIENE CAS# 1 9 4 0 7 - 2 8 - 4 MF C20 H30 FW 270 DB5-2841 CN P h e n a n t h r e n e , 1 , 2 , 3 , 4 , 4 a , 9 , 1 0 , 1 0 a - o c t a h y d r o 1,l,4a-trimethyl-7-(1-methylethyl), (4aS-trans)(9CI) SYNONYMS P o d o c a r p a - 8 , l l , 1 3 - t r i e n e , 1 3 - i s o p r o p y l - . Abietatriene,-ar. Abieta-8,ll,13-triene. Dehydroabietane.
IW,
255
173
41
159 INI
69
185
55
4
117129143 819,1
270
199213
105
| |'»p'''|"i |"|'|Ί Ί Γ"| l'"|"i ιΊ ι I I , i , i I i , I , i"I I I I I I I
50
100
150
vrn
250
31
Appendix III. Ion Trap Mass Spectra
ABIETOL CAS# 666-84-2 MF C20 H32 O FW 288 DB5-3447 CN 1-Phenanthrenemethanol, 1,2,3,4,4a,5,6,10,10a-decahydro1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta., 4b.alpha.,10a.alpha.)]- (9CI) SYNONYMS Abietinol. Abietyl alcohol. Podocarpa7,13-dien-15-ol, 13-isopropyl-.
109'/
288 105
INI
91
CH20H
131
55 7.9
117 I 143
67
255
185
227 24.
199
159
273
u
213
1
I ' 1 ' T ' P I ' f ' T H ™ ' l'y ■ I ' f ' I Π ' | ' I ' I 'I ' f ' | H ' I ' I '
5Θ
108
150
208
250
300
ACETOPHENONE CAS# 98-86-2 MF C8 H8 0 FW 120 DB5-0551 CN Ethanone, 1-phenyl- (9CI) SYNONYMS Acetylbenzene. Benzoyl methide. Hypnone. Methyl phenyl ketone. Phenyl methyl ketone. 1-Phenylethanone.
77
100X
105 INI 43 62 i—r""i—TT
40
60
74
89
121
100
T" 120
Part B. Appendices
32
ACETOXYELEMOL <8-ALPHA-> CAS# 4 1 3 7 0 - 5 7 - 4 MF C17 H28 03 FW 280 DB5-2306 CN C y c l o h e x a n e m e t h a n o l , 2 - ( a c e t y l o x y ) - 4 - e t h e n y l .alpha.,.alpha.,4-trimethyl-5-(l-inethylethenyl)-, [1S-(1.alpha.,2.beta.,4.beta.,5.alpha.)](9CI) SYNONYMS A c e t a t e I I .
0X43 CHjCO,,,^
INI
59
79
91 185. 119
Λ ,ιΙ,ΙΙΙ, 133
I "2
187 285
I1 | ' I ' I 'I Ί ' | ' I ' I ' I 'Ί Ί ' P I ' I ' I ' I ' I 'I ' I ' I ' I ' I ' I ' I ' I ' I
100
50
150
200
250
300
ACORADIENE CAS# 24048-44-0 MF C15 H24 FW 204 DB5-1551 CN Spiro[4.5]dec-7-ene, l,8-dimethyl-4-(l-methylethenyl)-, [1R-(1.alpha.,4.beta.,5.beta.)]- (9CI) SYNONYMS alpha Acoradiene.
119
im 93 105
^ ^
67
79
147
55
40
UiU 60
133
161
204 189
180
I ' |_l_' I
120 140 160 188 200
T
220
Appendix III. Ion Trap Mass Spectra
33
ALLYL BUTYRATE CAS# 2051-78-7 MF C7 H12 02 FW 128 DB5-0247 CN Butanoic acid, 2-propenyl ester (9CI) SYNONYMS Butyric acid, allyl ester. Propenyl butanoate, 2-
im
41
CH 2 =CHCH 2 -0-C-CH 2 CH 2 CH 3
71
INI
57 I I 4 Í 64 48
Ί
ÍB
89
1
129
100
r
188
128
148
ALLYL TIGLATE CAS# 7493-71-2 MF C8 H12 02 FW 140 DB5-0465 CN 2-Butenoic acid, 2-methyl-, 2-propenyl ester, (E)- (9CI) SYNONYMS Tiglic acid, allyl ester. Allyl trans-2-methyl2-butenoate.
55
188/.
^0CH2CH=CH2
83
INI 41 95 iULill
48
LL
£8
Ulli-
125 111
Ί ''i ' I 188 128
148 148
Part B. Appendices
34
ANDRO ENCECALINOL CAS# 62458-61-1 MF C14 H16 02 FW 216 DB5-2054 CN 2H-l-Benzopyran/ 6-ethenyl-7-methoxy-2,2-dimethyl(9CI) SYNONYMS Anhydro encecalinol. Vinyl-7-methoxy-2,2-dimethyl chromene (6-).
188·/
281
~XX>
CH2=CH
INT.
185 43 51 63
1.1, , 1 . . , . . J.I .i 1 · | ' 1' | 'i
40
60
1
21 6
g » Ψ T ΐ If ? »3 i ,
1 , , L | | ,■'■'■■, ' i ' |■''■i' 1, '■ -,| ' '''i'· T ,' |,·■ 'i ,1 .' »!■.| ', *i■ ' · ,| ■'" i. '. · | *-r-]-+
■ ■■■Mi
80
100 120 140 1(0 180 200
Ί
220
ÄHETHOLE
148
1G0X
INI 77
51 41
-f40
91
105 1 7 121
55 «3
133
4k 60
100
120
140
ττ
160
35
Appendix III. Ion Trap Mass Spectra
ANETHOLE
180/
148
INT 77
51 41
105 1 7 121
91
'55 6,3 Jjl
133
I , i.ll
100
60
120
140
160
ANIS ALDEHYDE
135
m·/,
HC=0
77 INI 63 44 40
60
92 107
Γ^-τ
1
ι '" i » i ' . , 100 120 140
36
Part B. Appendices
ANISÓLE CAS# 100-66-3 MF C7 H8 0 FW 108 DB5-0289 CN Benzene, methoxy- (9CI) Phenyl methyl SYNONYMS Methoxybenzene. Methyl phenyl ether. ether. Phenoxymethane.
100Z
1 OCH3
65
INI
78
51
63 93
74 40
12Θ
68
ANISOLE
1Ö0'/
ιί
Y
|
1
1
CH 3
INT
91
51
63 1 1
40
122
0CH 3
7'1
1
I
1 ,1 H •
1
60
It17
1 |
i.ll Lb 4"-Ί
80
1
h li Τ
1
I
100
1
I
~1
'
A^1, m
1
Appendix III. Ion Trap Mass Spectra
37
ANISYL ACETATE
121 CHjOAc
INI
43
77 9.1
51 43
188 189
63
-ß
60
16Θ
120 148 160
188
ANTHRANILATE
119
1ÖÖZ
C-0CH2CH3
165 INT
92 65 43 52 49
74
r^r^T
69
137 '
" I I I I I "
129
'
i 'I
' i ' i '■■ i ' i
140
169 180
NH2
Part B. Appendices
38
APIOLE CAS# 523-80-8 MF C12 H14 04 FW 222 DB5-2065 CN 1,3-Benzodioxole, 4,7-dimethoxy-5-(2-propenyl)- (9CI) SYNONYMS Parsley camphor. Benezene, l-allyl-2,5-dimethoxy3,4-(methylenedixoy)-. Parsley apiole. Apioline. 5-Allyl-4,7-dimethoxy-l,3-benzodioxole. Petersilienapiol.
222
100X ocH 3
H2C=CHCH2
149 INI 77
65
44 5.1
68
106
121
100
120
207
177
134
ΙΆ
JlUUlUI
4Q
%
191
163
140
^τ
160
180
I '
I'M
200 220
AROMADENDRENE CAS# 4 8 9 - 3 9 - 4 MF C15 H24 FW 204 DB5-1491 CN l H - C y c l o p r o p [ e ] a z u l e n e , d e c a h y d r o - l , l , 7 - t r i r a e t h y l 4-methylene-, [laR-(la.alpha.,4a.alpha., 7.alpha.,7a.beta.,7b.alpha.)](9CI) SYNONYMS None known.
100-/ 4.
91 79
INI
67
105 133
55
161 147
40
60n
7
I | Ί
I ' | 'Ί 'Ι Ί 100 120 140
175
189
204
' | ' I ' | ' I ' | ' I ' | 160 180 200 220
Appendix III. Ion Trap Mass Spectra
39
AROMADENDRENE
1087. 4:
91 79
185
67
INI
133
55
161 147
189 ψ ' I""1 I""1 | '"I ■ I ■ P I H ' | ' I ' | ' I ' I ' I ' I ' I ' I ' I
4β
6Θ
80
100 120 140 160 188 200
ARTEMISEOLE CAS# 60485-46-3 MF CÍO H16 0 FW 152 DB5-0380 CN 3-Oxabicyclo[3.1.0]hexane, 6-ethenyl-l,4,4-trimethyl-, [1R-(1.alpha.,5.alpha.,6.alpha.)]- (9CI) SYNONYMS Arthole.
43 ^"«γ
67 '?
95
INI 137
55
40
ΊΓ 60
189
80
1851 123 188-H- 128
148
40
Part B. Appendice
ARTEMISIA ALCOHOL· CAS* 57590-19-9 MF CIO H18 O FW 154 DB5-0594 CN l,5-Heptadien-4-ol, 3,3,6-trimethyl-, (.+-.)- (9CI) SYNONYMS None known.
85
18ß'/
41 INI
55 40
67
137
95
T^-r
6Θ
120
i ·' I ' i ' I
140
169
ARTEMISIA KETONE CAS# 546-49-6 MF CIO H16 O FW 152 DB5-0545 CN l,5-Heptadien-4-one, 3,3,6-trimethyl- (9CI) SYNONYMS 2,5,5-Trimethyl-2,6-heptadien-4-one. Isoartemisia ketone.
83
100'/
INI 55 41 69 40
60
91 I V 100
120
140
160
Appendix III. Ion Trap Mass Spectra
41
ARTEMISYL ACETATE CAS# 3465-88-1 MF C12 H20 02 FW 196 DB5-0810 CN l,5-Heptadien-4-ol, 3,3,6-trimethyl-, acetate, (S)- (9CI) SYNONYMS .beta.-Artemisia acetate.
8!5
100·/
0 I CCH,
INI 43
127
53 67 9 Í, 185 1?1 137 ¡hAj. LJJ |''"I ' | ' Ί ' I ' 1 ' | ■ I ' I 1^7 68
188
88
128
148
168
188
288 228
ASARONE
208
OCHj CH 3 0
0CH 3
H
193
INI 44
69 77
91
137 165
159
53
177 11
48
60
165
100
1 ' 1 I' Ί'1"Γ ΊI
I "'
I
I "Ί II 'I I"I ' I I I ' I I I '' I I I
120 148 160 180 200
220
42
Part B. Appendice
ASARONE
1087,
208
0CH 3 CH 3 0
0CH 3
H
INI 193
165 41 51
69 79 91
Ι,ιΜΐι I, .i |i-ii |"Ί |»i |"Ί"|"Ι"Ί
48
68
Mill,
| ,i I.IIII, Ί
88
185
137 119
177
158
,i Hill b ui"'f l · ι [""I1 | l"|'1,1 ,ι |""ι |"Ψ"'| ■Ι"|""ι |'"Ψ"| | ι""[ ι |
, ililllil,
188 128 148 168 188 288
228
AZULENE CAS# 275-51-4 MP CIO H8 FW 128 DB5-1140 CN Azulene (9CI) SYNONYMS Bicyclo[5.3.0]decapentaene. Cyclopentacyclohepter
128
INI 182 53
48
63
60
^—T
ULs. I ' ''
100
120
i
'I
148
Appendix III. Ion Trap Mass Spectra
43
BENZALDEHYDE CAS# 100-52-7 MF C7 H6 O FW 106 DB5-0353 CN Benzaldehyde (9CI) SYNONYMS Benzenecarbonal. Benzenecarboxaldehyde. Benzoic aldehyde. Phenylmethanal. Artificial Almond Oil.
100'/
165 77 51
INI 44 41
74
55 Í3 I,ni,,
48
92
(0
i
160
'I
120
BENZENE ACETALDEHYDE CAS# 122-78-1 MF C8 H8 O FW 120 DB5-0505 CN Benzeneacetaldehyde (9CI) SYNONYMS Acetaldehyde, phenyl-. Phenylacetaldehyde. Phenylacetic aldehyde. Tolualdehyde, .alpha.-. Toluic aldehyde, .alpha.-. Phenylethanal. Phenylacetaldehyde, .alpha.-
106'/.
9
HC= 0
I
I
1 CHj
u
i
INI.
i5
i
'
41
1 '
40
51 ■II" , Ί
ι
1''
_ρ 66
'
74
' I
1
111, 162
1 ■"-i
[—ι
120 r
l Ί
126
l
|
44
Part B. Appendic
BENZENE ACETIC ACID, ETHYL ESTER CAS# 101-97-3 MF CÍO H12 02 FW 164 DB5-0989 CN Benzeneacetic acid, ethyl ester (9CI) SYNONYMS Ethyl phenylacetate. Ethyl .alpha.-toluate. .alpha.-Toluic acid ethyl ester. Ethyl benzeneacetate. Ethyl phenacetate. Ethyl 2-phenylethanoate. Phenylacet acid ethyl ester, 2-.
91 0 *C—0CH 2 CH 3
I
CH,
INI ¿5 43 5,1
77
ψ
68
16Θ
117
120
164
136 140
160
BENZENE ACETIC ACID, METHYL ESTER CAS# 101-41-7 MF C9 H10 02 FW 150 DB5-0818 CN Benzeneacetic acid, methyl ester (9CI) SYNONYMS Acetic acid, phenyl-, methyl ester. Methyl pheny acetate. Methyl .alpha.-toluate. Phenylacetic acid meth; ester. Methyl benzeneacetate. Methyl 2-phenylethanoate.
91
100X
0 s C—0CH3
|
ό CH2 1
INI.
150
65
,, y,. 1-. ■i
77
1 ' i ' Ί ' | '1 i ' 1
40
60
4t ^τ
105 1
T ^
100
118
l
1.
' 1 ' ■ · 1 ■ 1 _1T ~ 1
120
140
160
45
Appendix III. Ion Trap Mass Spectra
BENZYL ACETATE CAS# 140-11-4 MF C9 H10 02 FW 150 DB5-0782 CN Acetic acid, phenylmethyl ester (9CI) SYNONYMS Benzyl ethanoate. Acetic acid, benzyl ester. Acetoxytoluene, .alpha.-. (Acetoxymethyl)benzene.
91
1ΘΘ'/ 43
198 79 51
65
73 40
150
128 136
100
60
120
140
160
BENZYL ALCOHOL CAS# 100-51-6 MF C7 H8 O FW 108 DB5-0484 CN Benzenemethanol (9CI) SYNONYMS Benzenecarbinol. Phenylcarbinol. Phenylmethanol. Phenylmethyl alcohol. Toluenol, .alpha.-. (Hydroxymethyl)benzene. Hydroxytoluene, .alpha.-.
91
79 INI
108
77 51
40
I I I I I
I
89
65
53
I
11i| iiiii111IIiiiiiiiiI| 1
50
60
70
i i i i | i i i I
80
I I I i | i i i i i i i i i I I I I Ii
90
100 110
Part B. Appendice
46
BENZYL BENZOATE CAS# 120-51-4 MF C14 H12 02 FW 212 DB5-2245 CN Benzoic acid, phenylmethyl ester (9CI) SYNONYMS Benzoic acid, benzyl ester. Ascabin. Ascabiol. Benylate. Benzyl benzenecarboxylate. Benzylets. Benzyl phenylformate. Colebenz. Novoscabin. Peruscabin. Venzc nate. Vanzoate. Scobenol. Scabagen. Scabanca. Scabide Scabiozon.
lí15
100'/
Q
C-O-CHj—ff
^=*
1
rïi U
91
\
INI. 77
51 65
41
i ' 1'I
49
i
! 4
î
..li . . Il
(β
Hp-V
LÀ 1,
yn 60
, i li
152 ,1
1.
1
1.
'Γ '' 1 160188 200 220
1 ' | ' 1 ' | ' i · | ' i ■ | ' i
109 120 140
919
BENZYL BÜTYRATE CAS# 103-37-7 MF Cil H14 02 FW 178 DB5-1251 CN Butanoic acid, phenylmethyl ester (9CI) SYNONYMS Butyric acid, benzyl ester. Benzyl n-butanoate. Benzyl butanoate.
91
109/.
^0CH2
108
-O
INI 43 51 55 40
65
60
71 .7.9
178
100
12g
140
160
188
47
Appendix III. Ion Trap Mass Spectra
BENZYL FORMATE CAS# 104-57-4 MF C8 H8 02 FW 136 DB5-0577 CN Formic acid, phenylmethyl ester (9CI) SYNONYMS Benzyl methanoate. Benzyl alcohol, formate. Formic acid, benzyl ester.
loo/:
91
INI
44 4Q
65
51
103
79
128
60
T
190
120
136 140
BENZYL TIGLATE CAS# 37526-88-8 MF C12 H14 02 FW 190 DB5-1635 CN 2-Butenoic acid, 2-methyl-, phenylmethyl ester, (E)- (9CI) SYNONYMS Tiglic acid benzyl ester.
91
my,
0
^Y^OCH2HQ>
INI. 55
83
65
rrfJ l y J l 40
60
77
l·15
172
157 , 1 9 0 4'■ii'," .Λ.,ί "'Ι ' 1 ' 1 100 120 140 160 180 200 i
107 117 129
'
Part B. Appendices
48
BERGAMOTENE <[Z]-ALPHA-CIS-> CAS# 6 4 7 2 7 - 4 3 - 1 MF C15 H24 FW 204 DB5-1434 CN B i c y c l o [ 3 . 1 . 1 ] h e p t - 2 - e n e , 2 , 6 - d i m e t h y l - 6 - ( 4 - m e t h y l 3-pentenyl)-, (1.alpha.,5.alpha.,6.beta.)-(.+-.)(9CI) SYNONYMS None known.
41
93
119
55
69"
165 133
b 4β
6Θ
120
14?
τ^Τ
14Θ
If
189 204
I' ' I ' | ' I ' | ' I ' I
160
180
200
220
BERGAMOTENE <[Z]-ALPHA-TRANS-> CAS# 13474-59-4 MF C15 H24 FW 204 DB5-1485 CN Bicyclo[3.1.1]hept-2-ene, 2,6-dimethyl-6-(4-methyl3-pentenyl)-, [1S-(1.alpha.,5.alpha.,6.alpha.)] (9CI) SYNONYMS 2-Norpinene, 2,6-dimethyl-6-(4-methyl-3-pentenyl) · trans-(-)-.
100'/ 4.
93
INI 55
i l τη-τ 40
69
119
79
105 133
60
80
I ' I ' I"' I "' I Ί
100
120
140
161
189 204
' [' ' I ' I ' I ' I '
160
180
200
49
Appendix III. Ion Trap Mass Spectra
BERGAMOTOL <[Z]-ALPHA-TRANS-> CAS# 88034-74-6 MF C15 H24 O FW 220 DB5-2097 CN 2-Penten-l-ol, 5-(2,6-dimethylbicyclo[3.1.1] hept-2-en-6-yl)-2-methyl-, [1S-[1.alpha.,5.alpha.,6.alpha.(Z)]]- (9CI) SYNONYMS None known.
100/
93 119
43 INI 55
79
185
67
132 145
4β
173 187 202 4¡¡ . ''"I ' | ' ' ' Γ ' ' I
68
80
100 120 140 160 180
200
BERGAMOTOL ACETATE <[Z]-ALPHA-TRANS-> CAS# 87978-33-4 MF C17 H26 02 FW 262 DB5-2327 CN 2-Penten-l-ol, 5-(2,6-dimethylbicyclo [3.1.l]hept-2-en-6-yl)-2-methyl-, acetate, [1S-[1.alpha.,5.alpha.,6.alpha.(Z)]]- (9CI) SYNONYMS None known.
m/, 43
INI
93 55 67
M
79
105 132 145 159
IJUU
^202
l"'i |MI 1 η i'fi ft ι'η if 1 fi 11'| 1 '/1 i 1 1 i'| 1 |Ί 1 ■ 11 11 1 1 1 1 11 1 1 1 111 1
50
150
200
250
300
50
Part B. Appendices
BEYERENE CAS# 3564-54-3 MF C20 H32 FW 272 DB5-2587 CN 17-Norkaur-15-ene, 13-methyl-, (8.beta.,13.beta.)- (9CI) SYNONYMS Stachene. Hibaene. ent-Beyer-15-ene. ent-Beyerene.
108X41
91105 INI
55
134
75 67
272 257
148
1
50
ψ 201216229
■ i , i il i ' i ' I ' i ' | ' i ' I ' i ' I r| ' T ' Γ 1 I ' I ' | ' I ' I ' I ' I ' | 'I ' I
100
150
200
250
BISABOLENE
3-cyclohexen-l-yl)-, MY, 4
{9
93
1
INT.
(S)-(-)-.
79 5
10^
1. 9
133 Ψ 204 1 ,, t, 147 176 1 8 9 i, i 1 i , l ' l' ill II i, ,1. M " i 1, 1 1 1 |«l» I ' | ' 1 ' ' 1 1" i i "1 i i i i 1" i i i i , ι , ι 1 ι , | 1100 |'lΊ i "120 140 160 180 200 220 40 60 IN,
|M
Appendix III. Ion Trap Mass Spectra
51
BISABOLENE
93 107 119 INI
79 55
69
134
189
I -μ ' | ' I ' | Π ' f ' I ' I ' Ί '
Jim,
40
284
147 161
60
120
148 160 180 200
228
BISABOLENE
93 187
41
INT
79
119
55 69
135 ■41
40
60
120
148
204
161
I ' | ' I ' I" ' I ' I ' I ' I "' I ' I
148
168
188
280
220
(E)
52
Part B. Appendices
BISABOLOL
K 41
67
93
55
INI
113 185 48
1
rn60
80
100
134
161
| ' I ' I ' I ' I ' I ' I ' I
120
140
160
204
189 180
200 228
BISABOLOL
198'/ 43
INT
109 Φ
69 55
93 134 148
40
60
80
T
284
161 T
189
108 128 148 160 180 200
228
53
Appendix III. Ion Trap Mass Spectra
BORNEOL CAS# 507-70-0 MF CÍO H18 O FW 154 DB5-0789 CN Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, endo- (9CI) SYNONYMS Camphol. endo-Borneol. endo-2-Hydroxy-l,7,7trimethylnorbornane.
95
Φ
^0H
INT 41
67 55 ■i I.I.I
81 il, , l.l.lln, Jill
118 121 136
^τ-π168
uML
L
• i ·
128
di-,
148
168
188
BORNYL ACETATE CAS# 76-49-3 MF C12 H20 02 FW 196 DB5-1099 CN Bicyclo[2.2.l]heptan-2-ol, 1,7,7-trimethyl-, acetate, endo- (9CI) SYNONYMS Bornyl acetic ether. Borneol, acetate. Bornyl ethanoate.
mv, 43 ^s^OCCH,
95 INI 121 136
67 55 I 8 8 I ,il
48
68
154
1 "n | '"'I' ' I" I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' 188 128 148 168 188 288 228
-
Part B . Appendices
54
BORNYL ANGELATE CAS# 85758-37-8 MF C15 H24 02 FW 236 DB5-1793 CN 2-Butenoic acid, 2-methyl-, 1,7,7-trimethylbicyclo [2.2.1]hept-2-yl ester, [1.alpha.,2.beta.(Z),4.alpha.](9CI) SYNONYMS None known.
Í0QX
83 55
INI
&
41
I 0-CC-CHCH 3 I CH,
109
t
136
93
67
121
236
I Π ' P Π |'I'P I'I'I'I'I'I'I' I'I' I'I' I
50
100
158
208
BOURBONENE
81
123
INI 41
91
165
S? 65 1
I ' I n '"
40
60
161
80
1
ti
i
Π | '" I ' I
100
120
133
284
Γ' | ' I ' | ' I ' | ' I ' | '
140
160
180 208
Appendix III. Ion Trap Mass Spectra
55
BUTYL ACETATE < l - > CAS# 1 2 3 - 8 6 - 4 MF C6 H12 02 CN A c e t i c a c i d , b u t y l e s t e r (9CI) SYNONYMS B u t y l e t h a n o a t e .
108/,
FW 116
DB5-0180
43 CHjCOOCH 2 (CH 2 ) 2 CH 3
INT 41
56 61
48
73
117
87
68
128
BUTYL N-HEXANOATE
DB5-0849
180/. CH3(CH 2 ) 3 -0-C(CH 2 ) 4 CH 3
56
117 99 68
71 87
81 68
187 188 128
1
148
i ' ■
168
T""1-
56
Part B. Appendices
BUTYLATED HYDROXYTOLUENE CAS# 128-37-0 MF C15 H24 O FW 220 DB5-1674 CN Phenol, 2,6-bis(l,1-dimethylethyl)-4-methyl(9CI) SYNONYMS 2,6-Di-tert-butyl-p-cresol. 2,6-Di-tert-butylp-methylphenol. 4-Hydroxy-3, 5-di-tert-butyltoluene. I o n o l . 4-Methyl-2,6-di-tert-butylphenol.
285
100·/
57
177
145
41 91 105
77 I .' ai ' I ' 40 68
100
121 133 120
.
161 1
140 160
228
189
' I 'Ί ' I '
200
220
CADALENE
CAS# 483-78-3 MF C15 H18 FW 198 DB5-2050 CN Naphthalene, l,6-dimethyl-4-(l-methylethyl)- (9CI) SYNONYMS Napthalene, 4-isopropyl-l,6-dimethyl-. Cadalin.
183
100'/
INI
168
198
153 83
41 51 63 1
Llr
| ' Γ ' i'"' i
40
60
r
|
81
lllinlll
102
115 128 141
| ' I ' | ' I ' I ' I
.80
120
140
I 'I ' I
160
I
I '
180 208
Appendix III. Ion Trap Mass Spectra
57
CADINENE
100'/
161
105
INI 81
119
91
204
55
T 40
133
w* 65
120
60
147
140
169
180
' ' I ' ' 'I
200
220
CADINENE
CAS# 4 8 3 - 7 6 - 1 MF C15 H24 FW 204 DB5-1700 CN N a p h t h a l e n e , 1,2,3,5,6,8a-hexahydro-4,7-dimethyll-(l-methylethyl)-, (lS-cis)(9CI) SYNONYMS C a d i n a - 1 ( 1 0 ) , 4 - d i e n e .
119
100'/
161
105 41
204
91
INI
134
81
55 65 ~
40
T
60
145 I
|
120
189 176
I""1 I ' I ' I ' I j ' I ' I ' | ' I ' I
14Θ 160 180 200
220
58
Part B. Appendices
CADINENE
im
161
91
INI
185 119
79
13 55 67
147 40
I 60
I ' B0
120
I ' | ' I
140
1» «¿T
160
I ' I " 1,I I ΊI
ISO
ill I
2Q0
CADINOL
100Z 43
95 INI
121
79
137 40
60
80
204
161
105
58 6.7
4τ
148
189
100 120 140 160 180 200
228
59
Appendix III. Ion Trap Mass Spectra
CADINOL
iee/. 43
161
INI
8,1
105
204
93
55 67
133
iiini m u
40
60
189
147 I ' ' '
'' I' ' ' I 140 160 180 200 220
120
CALACORENE
DB5-1744
157
18@:/,
142 INI
41 59 40
200
129 1 60
31 102 1 'T i '' I '"Ί ' 120 140 160 80
V
' I ' M
180
200
60
Part B. Appendices
CALACORENE
DB5-1792
157
IBB1/
142
INI
129 5,1
40
200
15
41 Í3 60
"
89
Ί"Ί
l ϊ
I
103 I I "I 100
I
I ' | ' I ' I ' I ' I ' I ' I ' I
120 140 160 180
200
CALAMENENE
1Ö0'/
159
I HI
41 ■ |
40
13 144 105 9 1 67 77 202 rJ—Jl"' IΓ'Ί i ' I ' T-rn T 69 80 100 120 140 160 180 200
61
Appendix III. Ion Trap Mass Spectra
CALAMENENE
159
1807,
131
1
144
1051
41
51 67 77 9i 292 I w l | ' I ' | ' I I ' I ' I' 1 ' I '"'I H'"' I""1 I '"'I ' I ' I ' I ' | ' i
4Θ
60
80
100 120 140 160 180 200
CALAMENENE <18,CIS-> CAS# 483-77-2 MF C15 H22 FW 202 DB5-1695 CN Naphthalene, 1,2,3,4-tetrahydro-l,6-dimethyl' 4-(l-methylethyl)-, (lS-cis)- (9CI) SYNONYMS Cadina-l,3,5-triene, (-)-.
159
100'/
INI
S/ 65 77 ? l
I" I " I
40
«
5
|"'Ί ' I ' ϊ ' 1 ' I
60
80
13
144 172
202
I Γ ' I ' I 'I ' I ' I ' I
100 120 140 160 180 200
62
Part B. Appendices
CALAMENENE
159
199·/.
INT
13
41 51 63 77 ΓΤ 49
1
I' i Ί
68
144
91 105 117 Ί
Ί
120
H_
148
292 160
188 288
CAMPHENE CAS# 79-92-5 MF CÍO H16 FW 136 DB5-0340 CN Bicyclo[2.2.1]heptane, 2,2-dimethyl-3-methylene- (9CI) SYNONYMS 2,2-Dimethyl-3-methylenenorbornane. 3,3-Dimethyl2-methylenenorcamphane. 3,3-Dimethyl-2-methylenenorbornane.
93
189'/
INT
41
79
67
187
53 48
121
r
136
-r
128
148
63
Appendix III. Ion Trap Mass Spectra
CAMPHENE HYDRATE CAS# 465-31-6 MF CIO H18 O FW 154 DB5-0746 CN Bicyclo[2.2.1]heptan-2-ol, 2,3,3-trimethyl(9CI) SYNONYMS Norbornanol, 2,3,3-trimethyl-, 2- . Camphenilanol, 3-methyl-.
100'/
43
71
INT
79 M 96
53
58
40
m
I "M ' "LI I ' l 1
69
1
121
136
. i1 ■ | ."| . |
120
140
CAMPHENILONE CAS# 13211-15-9 MF C9 H14 O FW 138 CN Bicyclo[2.2.1]heptan-2-one, 3,3-dimethylSYNONYMS 2-Norbornanone, 3,3-dimethyl-. 3,3-Dimethylnorcamphor. Camphenilone, 2-.
69
41
INI
55
60
81
95
100
138 110 123 120
140
DB5-0594 (9CI)
Part B. Appendices
64
CAMPHENOL <6-> CAS# 3570-04-5 MF CÍO H16 0 FW 152 DB5-0657 CN Bicyclo[2.2.1]heptan-2-ol, 5,5-dimethyl-6-methylene(9CI) SYNONYMS Hydroxycamphene, 6-. Nojigiku alcohol. 2,2-Dimethyl-3-methylenebicyclo[2.2.1]heptan-5-ol.
108'/
93
M INI
m 77
43
55 67 73 40
119
137
120
140
I '| 'I 'I ' I
£0
CAMPHENONE <6-> CAS# 53803-33-1 MF CÍO H14 O FW 150 DB5-0619 CN Bicyclo[2.2.1]heptan-2-one, 5,5-dimethyl-6-methylene(9CI) SYNONYMS Norbornanone, 5,5-dimethyl-6-methylene-, 2-,
100X
93
ΧΚ' 108 INI
41 51 "H" 40
77 65 80
T-^ 100 120
151 140
Appendix III. Ion Trap Mass Spectra
CAMPHOLENAL
93
1GÖZ
103
CH2C=0 I H
67
INI 41 81
55 j
40
119
I
η
60
;
|
i
120
(
i
|
i
14Θ
|
i
|
168
CAMPHOR
CAS# 76-22-2 MF CIO H16 0 FW 152 DB5-0734 CN Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl- (9CI) SYNONYMS Bornanone, 2-. Root bark oil. Spirit of camphor. 1,7,7-Trimethylnorcamphor.
180'/
95
41 81 55 67
INI
103
137 152 40
60
τ
I ' i ·' |
128
140
160
66
Part B. Appendices
CARENE <2-> CAS# 554-61-0 MF CÍO H16 FW 136 CN Bicyclo[4.1.0]hept-2-ene, 3,7,7-trimethylSYNONYMS Carene, .delta.-, 2-.
DB5-0427 (9CI)
93
m/.
121
79
INI
136 51 I
49
105
65
' ' ' I '' I
74
60
.
Ί
80
'
I
120
■ i
CARENE < 3 - >
CAS# 13466-78-9 MF CÍO H16 FW 136 CN Bicyclo[4.l.0]hept-3-ene, 3,7,7-trimethylSYNONYMS Carene, .delta.-, 3-.
' |
140
DB5-0444 (9CI)
93
79
INT 41 51
195
67
121 136
I ili
40
60
80
100
■A
120
140
Appendix III. Ion Trap Mass Spectra
67
CAROTOL CAS# 465-28-1 MF C15 H26 O FW 222 CN 3a(IH)-Azulenol, 2,3,4,8,8a-hexahydro-6, 8a-dimethyl-3-(l-methylethyl)-, [3R-3.alpha.,3a.alpha.,8a.alpha.]- (9CI) SYNONYMS None known.
DB5-1871
1X41
161 INI
55
69 79
95 105
123 137
189
147 1
60
80
100
204
I ' I ' I' I ' I ' i ' i ' i · i ' i ' i 'Ί
120
140
160
180
200 220
CARVACROL CAS# 499-75-2 MF CIO H14 O FW 150 DB5-1137 CN Phenol, 2-methyl-5-(l-methylethyl)- (9CI) SYNONYMS Antioxine. Cymen-2-ol, p-. Hydroxy-p-cymene, 22-Methyl-5-isopropylphenol. 5-Isopropyl-2-methylphenol. 5-Isopropyl-o-cresol. 2-Methyl-5-(1-methylethyl)phenol.
15
mv,
INI 91 41 51
■nr 40
115
79
65
4-μΐψ
60
150
107 ,121 ' I ' i
100
120
I ' I 'I 140 160
Part B. Appendices
CARVACROL, METHYL ETHER CAS# 6379-73-3 MF Cil H16 O FW 164 DB5-0990 CN Benzene, 2-methoxy-l-methyl-4-(l-methylethyl)- (9CI) SYNONYMS Anisole, 5-isopropyl-2-methyl-. Methyl carvacryl ether. Methylcarvacrol, o-. Carvacryl methyl ether.
10Q'/
149
INI
91 164 41
51
117
77
134
105
65
I 1 "' I'111 ι'Ί i 'ill!| ■ I
80
103
120
140
160
CARVEOL
* 41
55
69
INI
109
83 79
91
119 123 1
40
60
Ί ' ι ' I ' i 'I 120 140 160
Appendix III. Ion Trap Mass Spectra
69
CARVEOL
109
41 55
INI
S7
6.7
8 4
,
I
91
95
i. 9 43
60
80
134
152
, ' I ' I ' I ' I
' i ' I '
12Θ
m
140
160
CARVONE
CAS# 99-49-0 MF CÍO H14 O FW 150 DB5-0984 CN 2-Cyclohexen-l-one, 2-methyl-5-(l-methylethenyl)- (9CI) SYNONYMS Mentha-6,8-dien-2-one, p-. Karvon.
169'/
54 82
41
67 58 " ,
40
■ ■
60
93
108 122 135
120
140
150 160
70
Part B. Appendices
CARVONE OXIDE CAS# 39067-90-8 MF CÍO H14 02 FW 166 DB5-1076 CN 7-0xabicyclo[4.1.0]heptan-2-one, l-methyl-4(l-methylethenyl)-,(1.alpha.,4.alpha.,6.alpha.)- (9CI) SYNONYMS Carvone 1,2-oxide.
188/
43
INI
67 85 95 123 81 189 137 149 91 71
53 j—Oui
i un
128
48
148
168
CARVYL ACETATE
190·/ 43
INT
84
55 67
48
|
'lil i
68
79
91 1891
134
152
I ' j " 1 I'"1 I'1""! '"'I '' l i"lU ''| ' Γ' I · I ' I ' I ' I ' I ' I ' I m
88
188 128 148 168 188 288
228
71
Appendix III. Ion Trap Mass Spectra
CARVYL ACETATE
100'/ 43
91
INT
109
84
119 152
55 67 79 40
134 I
60
iH I H ' I ' ΓJ1Jk| ' f 1
100
120
140
I'M
160
I ' |' I' I '
180
200 220
CARYOPHYLLENE CAS# 87-44-5 MF C15 H24 FW 204 DB5-1442 CN Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl8-methylene-, [1R-(1R*,4E,9S*)]- (9CI) SYNONYMS Caryophyllene,l-. Caryophyllene, .beta.ΙΟΟΛ
41
INI
79 105
67 53
119
UP à
133
I, I
se
m
147 161
189 175 204 I
I ' | ' I'"1 I ' I ' I" 1 I ' I ' I ' I ' I
m
14e
m
m
200
Part B. Appendices
72
CARYOPHYLLENE OXIDE CAS# 1139-30-6 MF C15 H24 O FW 220 DB5-1837 CN 5-Oxatricyclo[8.2.0.04,6]dodecane, 4,12,12-trimethyl9-methylene-, [1R-(1R*,4R*,6R*,IOS*)]- (9CI) SYNONYMS Caryophyllene oxide, .beta.Caryophyllene epoxide, .beta.-. Epoxydihydrocaryophyllene, (-)-. Caryophyllene oxide, (-)-.beta.-. Epoxycaryophyllene.
180'/ 41
79 91
INT
67 107
55
121 135 149 161
177
I ' I ' | ' I ' I ' I ' | i 'I 'i Ί '
4G
60
80
100
120140 160
187
Ί Ί ' I 180 208
CEDRANE-DIOL <8S, 13> CAS# 62600-04-8 MF C15 H26 02 FW 238 DB5-2527 CN lH-3a,7-Methanoazulene-8-methanol, octahydro-6-hydroxy3,6,8-trimethyl-, [3R-(3.alpha.,3a.beta.,6.beta., 7.beta.,8.beta.,8a.alpha.)](9CI) SYNONYMS C e d r a n e d i o l < 8 S , 1 3 - > .
106;/ 43
CH20H
119
91
INI 55
79
149 161
105
67
190
135 175
203 221
I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' II '
50
100
150
200
73
Appendix III. Ion Trap Mass Spectra
CEDRANE-DIOL <8S,14> CAS# 62600-05-9 MF C15 H26 02 FW 238 DB5-2508 CN lH-3a,7-Methanoazulene-8-methanol, octahydro-6-hydroxy3,6,8-trimethyl-, [3R-(3.alpha.,3a.beta.,6.beta., 7.beta.,8.alpha.,8a.alpha.)]- (9CI) SYNONYMS Cedranediol <8S,14->.
100'/ 43
■L- C H 2 0 H
91 55
105
149 119
81
135
67
161 166
58
Γ Τ Τ
189
I
100
176
| ' Y ' I ' I
150
203 200
I ' I ' I ' I
CEDRANONE < 5 - >
CAS# 13567-40-3 MF C15 H24 O FW 220 DB5-1923 CN lH-3a,7-Methanoazulen-5(4H)-one, hexahydro-3,6,8, 8-tetramethyl-, [3R-(3.alpha.,3a.beta.,6.beta., 7.beta.,8a.alpha.)]- (9CI) SYNONYMS Cedran-9-one, 8.beta.H-.
108'/
205
41
55 INI 67
81 95
123 89 135
40
60
108
149 163 lV
191
120 148 160 188 208
228
228
74
Part B. Appendices
CEDRANOXIDE <8,14> CAS# 18319-31-8 MF C15 H24 O FW 220 DB5-1739 CN 1H-1,6a-Ethanopentaleno[1,2-c]furan, octahydro-1,3a, 6-trimethyl-, [1R,(1.alpha.,3a.beta.,3b.alpha., 6.alpha.,6aS*,7a.alpha.)]- (9CI) SYNONYMS Cedrane, 8,13-epoxy-, 8.beta.H-.
97
1607,
Οζν /\/ INI
205
413
5
9 ', 1 J 1
1
6
1 1 > il i i, i l i ' 1 "1 |" 1 1 ' 60
Ι , ι , Ι Il, 1 ' |"ι
88
10 5 11 9
147 16i
1 133,,,
¡,Jl ill 1,1 III, ("" 1 ' 1 lili
1
„hill j
1
I
j
lili
1
177 189
1 |
i
,ιιΐΐι,
l
, 220
i ni lili ill h 1 i ' 1 ' 1 '1 ι ' 1 ·
180 120 140 160 180 200
220
CEDREN-13-OL <8-> CAS# 18319-40-9 MF C15 H24 O FW 220 DB5-2085 CN lH-3a,7-Methanoazulene-8-Methanol, 2,3,4,7,8,8a-hexahydro3,6,8-trimethyl-, [3R-(3.alpha.,3a.beta., 7.beta.,8.beta.,8a.alpha.)](9CI) SYNONYMS C e d r - 8 - e n - 1 4 - o l .
119
18ÖZ
91
INI
41 55
77
67
105
CH 2 0H
132 145 161 ,i
1
I
40
Ί
60
189 202 173
M
„ I I
220
I H ' I P | ' i,I .' I| ,' ,1, I ' |, I'"Hi , I I ' I 100 120 140 169 180 200 220
75
Appendix III. Ion Trap Mass Spectra
CEDREN-13-OL, ACETATE, <8-> CAS# 18319-41-0 MF C17 H26 02 FW 262 DB5-2320 CN lH-3a,7-Methanoazulene-8-Methanol, 2,3,4,7,8,8a-hexahydro3,6,8-trimethyl-, acetate, [3R-(3.alpha.,3a.beta., 7.beta.,8.beta.,8a.alpha.)]- (9CI) SYNONYMS Cedr-8-en-13-ol, acetate. Cedr-8-en-14-ol, acetate.
100'/ 43
I
__
o II
CH2-0-CCH3
INT 202
105 132 91 55 67 7?
I, ,iil, I,
I ' M I ' I ' I ' I '
y
159
' I ' I ' I ' I '
100
59
145
173
W
I' M I ' l I I' II l | I l' fI l· II ·' 1I ■' 1I ■' 1I ·' 1I ·' 1I ·' 1I ■' 1I <' 1I ·'
200
150
250
I
300
CEDRENE
119
INI
93 105 55
40
67
161
77
Mil 60 80
133
147
204 189
Πη-t I ' I ' I ' I ' I ' I ' I ' I
120 140
160
18Θ 200
220
Part B. Appendices
76
CEDRENE
161
41 69 INI 55
91 íes
77
120
133
204 147 175 189
49
60
Τπ
188
i ' I ' i
I ' I ' I ' I ' I
120 140 160 180
209
CEDROL CAS# 7 7 - 5 3 - 2 MF C15 H26 O FW 222 DB5-1876 CN l H - 3 a , 7 - M e t h a n o a z u l e n - 6 - o l , o c t a h y d r o - 3 , 6 , 8 , 8-tetramethyl-, [3R-(3.alpha.,3a.beta.,6.alpha., 7.beta.,8a.alpha.)](9CI) SYNONYMS C e d r a n - 8 - o l , e . b e t a . H - . Cedrol, . a l p h a . - .
109'/
95
43
INI 55 67
135
81
151
107 121
165 1
40
60
120
177
189 Ψ
I ' I ' I ' I' ' I ' I ' I ' I ' I ' I
149 169 180 200 220
77
Appendix III. Ion Trap Mass Spectra CHAMIGRENE
CAS# 1 8 4 3 1 - 8 2 - 8 MF C15 H24 FW 204 DB5-1581 CN S p i r o [ 5 . 5 ] u n d e c - 2 - e n e , 3 , 7 , 7 - t r i m e t h y l - l l - m e t h y l e n e - , (-) ( R ) (9CI) SYNONYMS C h a m i g r e n e .
100-/
41
91 79
INI
189
105
55 67
119
133
147 1
40
fill
161
| ' H Ι'Η' ' I ' I ' | ' I ' | ' I ' | 80 100 120 140 16Θ 180
CINEOLE
100/
204
175
200
DB5-0453
43
INI
55
71 81
JR
40
60
' . i-i|ii",■
125
93 .
.■"
100
m
120
139 140
154 160
78
Part B. Appendices
CINEOLE
100/.
43
INT 81
55 67
93
139
59
AM
40
125
J-u.
60
120
CINNAMALDEHYDE < C I S - >
CAS# 5 7 1 9 4 - 6 9 - 1 MF C9 H8 O CN 2 - P r o p e n a l , 3 - p h e n y l - , ( Z ) SYNONYMS C i n n a m a l d e h y d e , ( Z ) - .
154 140
160
FW 132 DB5-0918 (9CI) Phenyl-2-propenal, cis-3-
103
s
C—C-H
I
78
H
131
51 43
55 63
74
91
i .
40
60
100
120
140
Appendix III. Ion Trap Mass Spectra
79
CINNAMALDEHYDE
FW 132 DB5-1048 (9CI) Cinnamic aldehyde, transPhenylprop-2-enal, (E)-3-
103
100'/
131 78 INI
51
44 40
63 115
87 91
60
100
120
140
CINNAMIC ACID
103 147
INI
91
77
45 51
73
131
» Ι,ίίι f
40
i l 60111
l,i
T
i 98 1 11 1 i I
190
119 I
1
Γ—j
126
120
1'
Γ
I
1—
140
80
Part B. Appendices
CINNAMYL ACETATE
mv.
43
^
OCCH,
115
INI
51 55
77 63
Ι|'ι4
48
13
165
92
60
176
147
i Ί'
80
160
126
140
166
CINNAMYL ACETATE
180:/
43
115
INI 77
51
92
13
105
55 I
40
60
147 100
120
1761
I ■' I ' I ' I '
140 166
81
Appendix III. Ion Trap Mass Spectra
CINNAMYL ALCOHOL
FW 134 DB5-1028 (9CI) Phenyl-2-propen-l-ol,
91
mv.
-CH20H
78
INI
115
185
51
134
55 63
43 40
100
60
120
CINNAMYL ALCOHOL
91
mv,
78
INI
185
51
CH2OH
115
134
55 63 43
I-i
40
60
100
i
' I
'
120
i
140
82
Part B. Appendices
CITRONELLAL CAS# 106-23-0 MF CIO H18 O FW 154 CN 6-Octenal, 3,7-dimethyl- (9CI) SYNONYMS Rhodinal. Citronellal, .beta.-. Dihydrocitral, 2,3-.
DB5-0758
1
100/
1
c r
x
INI. (i9
55
^ \
Uli1 ii ll
40
u
1 'Fy-4*
95 81 .1. 1 Ii1 i .lili Y i i 1
60
r
80
111 121 ι
i l
ι
i 1
ι
136
ι
120
100
154 ι ' 1 140 160
,ι ι , ' ' 1
1
ι
CITRONELLOL CAS# 106-22-9 MF CIO H20 O FW 156 DB5-0950 CN 6-Octen-l-ol, 3,7-dimethyl- (9CI) SYNONYMS Citronellol, .beta.-. Rodinol. Cephrol. Dihydrogeraniol, 2,3-.
188/. 41 CH 2 0H
IKI
(9 55
81 95 .99 1G9
48
68
188
123 11
12Θ
138 i ' "|
148
168
1
Appendix III. Ion Trap Mass Spectra
83
CITRONELLYL ACETATE
CAS# 150-84-5 MF C12 H22 02 FW 198 DB5-1275 CN 6 - O c t e n - l - o l , 3 , 7 - d i m e t h y l - , a c e t a t e (9CI) SYNONYMS C i t r o n e l l o l a c e t a t e . l-Acetoxy-3,7dimethyloct-6-ene. Citronellyl acetate, . b e t a . - .
1ΘΘ-/. 4 3
67 81
INI
95 55
189 1
123 138 1
P I "'" f '""I ' Τ ' |'Ί"| 'Ί ■ l' ' I »'Ί M ' I M ' I M ' I 48 60 188 128 140 168 188 288 CITRONELLYL FORMATE CAS# 105-85-1 MF Cil H20 02 FW 184 DB5-1073 CN 6-0cten-l-ol, 3,7-dimethyl-, formate (9CI) SYNONYMS Citronellol formate.
K 41
69 55
81 95 189
48
T
68
138
I ' i · | « i T ^Τ^ 188 128 148 168 188 280 228
H-H
88
123
84
Part B. Appendices
CONIFERYL ALCOHOL
137
Ι8βκ ,CH20H
i / c=c
XX -
188 124 119
65
51
91
77
183
162
131
147 152
189
44 J_l
88
68
128
148
160
188
CONIFERYL ALCOHOL
160/.
XX
H I
137 H
188
/
c=c \ CH20H
124
INI
44
51 '55
65
77
183 189
119 13
147
162
I4I 68
188
128
148
160
188
85
Appendix III. Ion Trap Mass Spectra
COPAENE
W7.
185 161 41
91
INI 81 55 67 i 'I 40
204
133 hill
Ί 'i 60
145
189 i i i Ί i r"i
f 120 140 160 180
100
200
CRESOL
100·/.
107
79 INT 51 41 40
63
55
i67
90 74
idlL.i — T
60
120
86
Part B. Appendices
CRESOL
mv.
188
79
INI 51
89 63 74
43 I,
49
60
10θ
88
120
CRESOL
100/,
107
INI 77 51 63 55 43 40
69
73
91
120
87
Appendix III. Ion Trap Mass Spectra
CRESYL ACETATE
FW 150 (9CI)
DB5-0795
188
INI
43 77 51 90
63 J4-
-r-pr-
■ ■
60
40
80
100
r-r
-r—r
120
150 140
160
CÜBEBENE
105 119 41
161
91
INI 81 55
65
133 x *
40
60
80
100
I
204 145
| I ' i' i' i i I" i i ' I ' I ' I ' 120 140 160 180 200
Part B. Appendices CÜBEBENE
1(1
188/,
91 105
41
79 55 lll.ll.
48
69 .UN
60
2β4
147 II.
.1
8Θ
„1
'"H | '"I
I
I I I > I I
100 120 140 160 180 200 220
CÜBENOL CAS# 21284-22-0 MF C15 H26 O FW 222 DB5-1944 CN 4a(2H)-Naphthalenol, 1,3,4,5,6,8a-hexahydro4,7-dimethyl-l-(l-methylethyl)-, [1S-(1.alpha.,4.beta., 4a.beta.,8a.alpha.)](9CI) SYNONYMS C a d i n - 4 - e n - l - o l , 1 0 . b e t a . H - .
100'/
161
105
43
55 69 40
I ' | ' I ' I ■ I
60
204
82 95
133
147 l "Ί
100
179 i '" i
189
I l Ί I
120 140 160 180 200
220
89
Appendix III. Ion Trap Mass Spectra
CUMIN ALCOHOL CAS# 536-60-7 MF CIO H14 O FW 150 DB5-1147 CN Benzenemethanol, 4-(l-methylethyl)- (9CI) SYNONYMS Cumie alcohol. Cuminic alcohol. Cuminol. Cuminyl alcohol. Cumyl alcohol. Isopropylbenzyl alcohol, p-. Cymen-7-ol, p-. Isopropylbenzyl alcohol, 4-.
15
1807.
INI
CH20H
77 43
150
51 63
4Θ
91
107 100
60
i 'I '
120
140
16Θ
CUMIN ALDEHYDE CAS# 122-03-2 MF CÍO H12 O FW 148 DB5-0977 CN Benzaldehyde, 4-(l-methylethyl)- (9CI) SYNONYMS Cumaldehyde. Cumie aldehyde. Cuminal. Cuminic aldehyde. Isopropylbenzaldehyde, p-. Benzaldehyde, p-isopropyl-. Isopropylbenzaldehyde, 4-. Cuminyl aldehyde. Cumie aldehyde, p-. Isopropylbenzenecarboxaldehyde, p-.
105
m/,
133 INI
77 91
51 63 55 40
60
148 115 120
140 160
90
Part B. Appendices
CUPARENE CAS# 16982-00-6
MF
C15 H22
FW 202
DB5-1652
CN Benzene, l - m e t h y l - 4 - ( l , 2 , 2 - t r i m e t h y l c y c l o p e n t y l ) - , (R)(9CI) SYNONYMS Toluene, p - ( l , 2 , 2 - t r i m e t h y l c y c l o p e n t y l ) - , (R)-(+)-
l: 2
1607,
INI 41
>1
55
65
145
t « 1. 185
77
I- I■■I-I'I.M-M,'. ■ i ■ I ■ Ίi 4 -■T #I
68
88
'"""l
■ i
188
I " ' li
128
148
159
IJ_ "I
187
282
,i ill." i II ' I '' II 'i II 'i"i Iii ■ I ' I
168
CÜRCÜMENE
119
1007,
132
41
185 91
INI
55 67
145
77 83
I
49
60
282
159
il ■ | Li ' Ï ' | ' I H ' Π | >I ' | ' I ' | · I ■I ' I
80
100
120
140
160
180
200
Appendix III. Ion Trap Mass Spectra
91
CÜRCÜMENE
3-cyclohexadien-l-yl)-,
m/.
2-,(R)-(-)-.
119
41
185 INI 79
55
2β4
67 1
| ' I ' |
49
133
II, . 111 111 . II II I ' I ' I ' | ■ I ' | ' UM
60
80
161 147
' I ' | « Ί ' |M ' I ' | ' I
I
I "I
10β 120 140 168 180 200
I
I
220
CYMEN-8-OL
106/,
43
INI 135 65
77
91
105 115
II III.
40
60
128
140
92
Part B. Appendices
CYMEN-9-0L
100·/
DB5-0898
43
INI
13
5.157
48
(5
91 ,.95 105
71 V,
119
W-4J
120
60
140
CYMENE
119
91
INT
41 51 40
65 58 ,
ii , ι.,,ΙΙι
68
77
hl
103 100
120
Appendix III. Ion Trap Mass Spectra
93
CYMENE
1607,
1.9
INI
91
41 51 I
58
¿5
13
77
183
Κ-Λ
68
48
188
128
148
CYMENENE
168/
132
117
^W INI.
91
|
65 43 51 1
'
|
III '
48
I.I 1 '
. I i | Ί1
68
77
i 1
t
i
105
j ϊ
.
11
1 L Ä ^T
1 ' | ' 1 ' 1 ' ' ' 1
88
188
i
128
|
-i—I
149
94
Part B. Appendices
CYPERENE CAS# 2387-78-2 MF C15 H24 FW 204 DB5-1393 CN 3H-3a,7-Methanoazulene, 2,4,5,6,7,8-hexahydro1,4,9,9-tetramethyl-, [3aR-(3a.alpha.,4.beta.,7.alpha.)](9CI) SYNONYMS None known.
284
103'/
189 91
1Θ5
INI 133
79 55
40
161 147
67
175
j_i LJ
128
68
^ T T 148 168 188
T
288 228
DECAHYDRO NAPHTHALENE
67
INI
81
41 55
48
68
95
13
189 188
128
148
95
Appendix III. Ion Trap Mass Spectra
DECAHYDRO NAPHTHALENE
67
100'/
do 81
41
INI
95
55
109 1
ii
-ill
I ' I ' I ' ι 40 60
DECANAL
-Lii
r * n — ι — i — i — Ίi — r'* TI— r' Γ
120
CIO H20 O
140
FW 1 5 6
DB5-0893
Capric aldehyde. Caprinaldehyde. Decaldehyde. Decyl aldehyde. Decylic aldehyde. Decaldehyde, n-.
100/, 41 o CH 3 (CH2) e C—H
INI
55
67
81
95 109 40
60
| ' 'Γ ' I ' I ' I ' I ' I ' I ' I 100 120 140 160 180
Part B. Appendices
96
DECANE
CIO H22
FW 1 4 2
DB5-0424
57
160'/
CH 3 (CH 2 ),CH3
71
INT 43
85
113
89
i.Mil
60
108
120
148
DECANOL < N - >
DB5-1063 CAS# 112-30-1 MF CIO H22 O FW 158 CN 1-Decanol (9CI) SYNONYMS Capric alcohol. Caprinic alcohol. Decyl alcohol, n-. Nonylcarbinol. Decyl alcohol.
K 41 CH3(CHj),,CH20H
55 69
INI
83 97
40
' ' I
60
I
111
|' I ' | 'I '| 'I i I
168
120
140
168
97
Appendix III. Ion Trap Mass Spectra DECENE < l - > CAS# 872-05-9 MF CIO H20 CN 1 - D e c e n e (9CI) SYNONYMS D e c e n e , n - 1 - . Decene,
FW 1 4 0
DB5-0408
.alpha
ieey 4I H 2 C = CH(CH2)7CH3
55 INI.
69
1
^
"T
49
JLi
|""t
1 '
68
83
1 i
97 ' i
DECYNE < 4 - > CAS# 2384-86-3 MF CN 4 - D e c y n e (9CI) SYNONYMS None known.
111
i , 1 '
' ' 1
199
n
CIO H18
ilp - i |
i
129
|
i
|
i
j
149
FW 138
DB5-0582
67
199/.
CH 3 (CH 2 ) 4 C
=C(CHj)2CH3
95
INT
81 41
55 J
49
iL
69
J-li 193 198
123 128
iL 149
1
Part B. Appendices
98
DEHYDRO ABIETAL CAS# 13601-88-2 MF C20 H28 O FW 284 DB5-3226 IN 1-Phenanthrenecarboxaldehyde, 1,2,3,4,4a,9,10, 10a-octahydro-l,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta.,10a.alpha.)]- (9CI) SYNONYMS Podocarpa-8,ll,13-trien-15-al, 13-isopropyl-. Dehydroabietinal. Dehydroabietic aldehyde. Abietaldehyde, dehydro-.
I' I' i ' Ï' |
50
leg
DEHYDRO ABIETOL CAS# 3772-55-2 MF C20 H30 O FW 286 DB5-3391 CN 1-Phenanthrenemethanol, 1,2,3,4,4a,9,10,10a-octahydrol,4a-dimethyl-7-(l-methylethyl)-, [1R-(1.alpha.,4a.beta.,10a.alpha.)]- (9CI) SYNONYMS Abietyl alcohol, dehydro-. Podocarpa-8,11, 13-trien-15-ol, 13-isopropyl. Dehydroabietinol. Dehydroabietyl alcohol. Dehydroabietyl alcohol.
Appendix HI. Ion Trap Mass Spectra
99
DEHYDRO ELSHOLTZIA KETONE CAS# 6138-88-1 MF CÍO H12 02 FW 164 DB5-1136 CN 2-Buten-l-one, 3-methyl-l-(3-methyl-2-furanyl)- (9CI) SYNONYMS Elsholtzione, .beta.-dehydro-. Naginata ketone. Elsholtzione, dehydro-.
93
100/
1?1 136
53
109 77
INI 65
147
83
164
117 40
60
80
120
140
160
DENDROLASIN CAS# 23262-34-2 MF C15 H22 O FW 218 DB5-1821 CN Furan,3-(4,8-dimethyl-3,7-nonadienyl)-, (E)- (9CI) SYNONYMS None known.
69 41
INT 53
40
93
105 121 135 147
T 100
lllllll
T
175
203
161
TT
120 149 160 180 200
218 220
Part B. Appendices
100
DESMETHOXY ENCECALIN CAS# 19013-07-1 MF C13 H14 02 FW 202 DB5-1987 CN Ethanone, 1- (2,2-dimethyl-2H-l-benzopyran-6-yl)- (9CI) SYNONYMS Dimethylchromene, 6-Acetyl-2,2-. Demethoxyencecalin.
187
INI 43
I,
40
144
ϊ.4-γΗ . 6 ί η ,8,' 103 llll M i l l
60
,ιΐ,ιΐ I»,
,Ι.Ι,Ι
128
282
159
I ' I ' I ■I ' I ' I ' I ' I ' I ■I ' I ' I ' I ' I ' I
88
180 128 140 160 180 288
DIHYDRO CARVEOL
CAS# 3 8 0 4 9 - 2 6 - 2 MF C10 H18 O FW 154 DB5-0863 CN C y c l o h e x a n o l , 2 - m e t h y l - 5 - ( l - m e t h y l e t h e n y l ) - , (1.alpha.,2.beta.,5.alpha.)(9CI) SYNONYMS None known.
100'/ 41
67
79
55
INT
93
W
1
48
68
88
i'
I 'ι 100
121 I
136
■
120
140
I
'
I
■
160
I
■
180
Appendix III. Ion Trap Mass Spectra
101
DIHYDRO CARVEOL
67
41
INT
79 / ^
55
93 107
121 13
97 60
16Θ
154 X 140 160
120
DIHYDRO CARVEOL
100'/ 41
67 79
INT
55
93 107 121 136
60
r-r-^-r
120
140
160
180
Part B. Appendices
102
DIHYDRO CARVONE
67
1007,
INI
41 55
40
81
60
95
109 121 -4-,
160
120
137 -JL
152
140
16Θ
DIHYDRO CARVONE
67
1007,
/ ^
INT
41 95 55
81
109 123
i
I
40
60
100
120
137 152 I ''' I 140 160
103
Appendix III. Ion Trap Mass Spectra
DIHYDRO CITRONELLOL CAS# 106-21-8 MF CÍO H22 O FW 158 DB5-0872 CN l-Octanol,3,7-dimethyl- (9CI) SYNONYMS 2,6-Dimethyl-8-octanol. Geraniol, perhydro-. Geraniol, tetrahydro-. Geraniol tetrahydride. Pelargol. Perhydrogeraniol. Tetrahydrogeraniol.
1007, 41
55 INI
¿9 83 97
T 1»
|""l I l"'| ' I" ' | ' I ' | ' I '
40
6Θ
80
108
120
140
DIHYDRO LINALOOL CAS# 18479-51-1 MF CÍO H20 O FW 156 CN 6-Octen-3-ol, 3,7-dimethyl- (9CI) SYNONYMS Dimethyl-2-octen-6-ol, 2,6-.
160 DB5-0712
109
41 55 INI
69 81 95
40
60
' Ï 'i' I
123
138 J
I 'i I ' ' I' ' 160 180 120 1 4 0
104
Part B. Appendices
DIHYDRO TAGETONE CAS# 1879-00-1 MF CIO H18 O FW 154 CN 7-Octen-4-one, 2,6-dimethyl- (9CI) SYNONYMS Tagetone, dihydro.
DB5-0529
41
57
INI
69
85
97
139
| ■ I ' I ' I ' I ' I ■ I ' I ' I i I » I ' I ' I
40
60
80
16Θ
120
140
160 188
DIHYDRO TERPINEOL
100/,
59
INI 43 I""'
10
81
55 1
i" '"'!
67 ΐ ' Ί ' ■ ■ -|
60
80
97
.
123 ,
188 120
137 160
T-7"
188
105
Appendix III. Ion Trap Mass Spectra
DIHYDRO TERPINEOL
100"/
71
43
INI 55 (7 ilh „ I
81
98
ιΐ,ΙΊ " i
48
123
109 -i
i
i
|
i
141 i
i
120
60
ι' i
|
i
|
i
| r-
14Θ 160
DIHYDRO TERPINEOL
59
100/.
INT
41 "■'
55 - i -
81
5L" ^τ-π
60
97 100
123 I ' i
120
139 140
160
180
Part B. Appendices
106
DIHYDRO TERPINEOL
INK
43
71
INT 81
57 67
.85
r
48
98
123
189
141
I ' i ' Γ' i 'T · i ' i ' i ' i 109 128 148 168 188
68
DILL APIOLE
CAS# 484-31-1 MF C12 H14 04 FW 222 DB5-1933 CN 1,3-Benzodioxole, 4,5-dimethoxy-6-(2-propenyl)- (9CI) SYNONYMS Dillapiole.
222
108'/
y^^—°
H2C=CHCHj
INI
177
77 65
48
91
Jlijl
I Ί "1 ' Τ ' 'P ι"'" ι '"l"' 68
287
186
133
43 i.l i .illllt..., IMIHI. i l
I
149
121
88
188
128
161 h.
1 1 '"'I ' 1 148
168
191
H ' i"1 1
188
288
228
107
Appendix III. Ion Trap Mass Spectra
DIMETHOXYBENZENE
123
mv.
138
95 INI 41
63 52
Γ-
- Γ 48
τ
IL iLi—L·.
-pr-τ 60
79
107
' I "' | ' I ' I " 1
100
I '
120
140
DIMETHYL STYRENE <2,5-> CAS# 27576-03-0 MF CÍO H12 FW 132 CN Benzene, ethenyl-, dimethyl deriv. (9CI) SYNONYMS Dimethylstyrol.
DB5-0627
17
CH=CH2
132
INI 91 51
65
60
80
128
105
il M
41 40
77 '
II.) I '
'
120
140
Part B. Appendices
108 DOCOSANE
C22 H46
FW 310
DB5-3115
180/. 57 CH^CHJ^CHJ
41
71 85
INI
97 111125
| ' I ' T ■ PLJ I 'I 'I 'I H'I 'I 'I Ί 'I 'I 'I 'I 'I 'I 'I 'I 'I 'I 'I 'I 'I 'I ' I
5G
1Θ3
200
150
DOCOSENE < l - > CAS# 1 5 9 9 - 6 7 - 3 MF CN 1 - D o c o s e n e (9CI) SYNONYMS None known.
C22 H44
250
300
FW 308
DB5-3105
180X41 H2C=
CH(CH 2 ) 19 CH 3
55
INI
69
8,3 97
111 U
U 100
125
138 ,1,
I
166
i i i
,1 I
I ' | ' I ' I ' I ' I ' | ' I ' I ' I ' I ' | ' I ' I ' I ' I ' | ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I '
50
150
200
250
300
109
Appendix III. Ion Trap Mass Spectra
DODECANE
C12 H26
FW 1 7 0
DB5-0882
57 CHj(CH 2 ), 0 CH 3
43 71
INI
85
77
60
8β
112 91" 100 120
I
140
'
'
' I
160
DODECANOL
CAS# 112-53-8 MF C12 H26 O FW 186 DB5-1577 CN Dodecanol (9CI) SYNONYMS Laurie alcohol. Laurinic alcohol. Lauryl 24. Lauryl alcohol. Pisol. Dodecyl alcohol. Siponol L 2. Dodecan-1-ol, n-. Alfol 12. Karukoru 20. Dodecyl alcohol, 1-. Hydroxydodecane, 1-.
V.Í CH3(CH2)n0H
55 69
INI
83 97 T WJ 40
111 1
| ' I ' I i I ' I ' I i I ' I ' I ' I ' I '
120
140 160 180 200 220
110
Part B. Appendices
DODECENE
FW 168
DB5-0861
1007, 4. H2C=CH(CH2)9CH3
55 INI
69 83 97
111 4Q
68
100
EICOSANE
CAS# 112-95-8 MF CN Eicosane (9CI) SYNONYMS Eicosane.
125
I ' i ' I
120
C20 H42
140
FW 282
' I ' i
160
DB5-2740
108'/ 57 CHJCCHJJUCH,
71
43 INI
85
I
' | '
50
I
'
I
'
I
·
97 111124 140 I
' | '
I
' I ' I ' I ' | ' I ' I ' I ' I ' | ' I ' I ' I ' I ' | ' IM ' I 'l I 'M I
150
200
250
300
111
Appendix III. Ion Trap Mass Spectra EICOSENE < J - > CAS# 3452-07-1 MF C20 H40 CN 1 - E i c o s e n e (9CI) SYNONYMS C e t y l e t h y l e n e . Eicosene,
FW 2 8 0
DB5-2727
.alpha.
Neodene C 20.
100'/41 H2C = CH(CH 2 ), 7 CHj
55 69
INI
83 9.7
111
n
50
M
125 I '' I ' I ' I ' I ' I ' I ' I Ί ' I Ί ' I i I ' | ' I ' I i I ' I ' I
189
158
288
258
388
ELEMENE
67
1Θ0'/
41
79 93
INI 185
53
121
133 147 161 _i
48
68
M_
175
189
I ' | ' I ' | ' I ' | ' I ' | 'Ί ' | ' I ' | ' I ' |
188
128 148 168 188 288
228
112
Part B. Appendices
ELEMENE
CAS# 2 0 3 0 7 - 8 4 - 0 MF C15 H24 FW 204 DB5-1236 CN C y c l o h e x e n e , 4 - e t h e n y l - 4 - m e t h y l - 3 (l-methylethenyl)-l-(l-methylethyl)-, (3R-trans) (9CI) SYNONYMS M e n t h - 3 - e n e , 2 - i s o p r o p e n y l - l - v i n y l - , (lS,2R)-(-)-, P-.
93
1007,
INI
41
79
121
185
67
13
161
53 1
147
J Jll
i?9 284
| ' I ' | ' i · | ■ i ■ | ' I ' | '_1_L1 ' I ' " 1 ' I '' I ' I' ' I ' I ' Ί ' | ''
4B
68
80
188 128 148 168 188 288
ELEMENE
1B0Z 4.
67 53
INT
121
??
185
79 133
161 147
i « i'"1 i""1 i' 1 i ' I ' i
48
68
88
189 284
i '""i '"i"' 1 p | '"'i ' i" ' i ' | '
188 128 148 168 188
288
Appendix III. Ion Trap Mass Spectra
113
ELEMENONE
107
121 INI
135
67
41
91
53
151 161
79
40
60
Ί
80
' I ' I ' I ' i ' V4J I IL_JJ
100
120
140
Jllk
160
ψ 180
ELEMICIN
CAS# 487-11-6 MF C12 H16 03 FW 208 CN Benzene, 1,2,3-trimethoxy-5-(2-propenyl)SYNONYMS Benzene, 5-allyl-l,2,3-trimethoxy-. 3,4,5-Trimethoxyallylbenzene. Allyl-1,2, 6-trimethoxybenzene, 4-.
201 ψ Ji
200
DB5-1772 (9CI)
208
OCHj
193 INT 79
91 105
150
41 51 65 40
60
165
120
220
177
i ' I ' i ' I ' i ' i' i ' i ' Ί 140 160 180 2Θ0
(9CI)
Part B. Appendices
114
ELEMOL CAS# 639-99-6 MF C15 H26 O FW 222 DB5-1759 CN Cyclohexanemethanol, 4-ethenyl-.alpha., .alpha., 4-trimethyl-3-(l-methylethenyl)-, [1R-(1.alpha., 3.alpha.,4.beta.)]- (9CI) SYNONYMS Menth-8-ene-4-methanol, .alpha.,.alpha.-
dimethyl-1-vinyl-,
(1S,2S,4R)-(-)- , o - .
59
188/.
41 67
INI
93 79
187
53
121
161 135
I ' I 'i Il l' I ' I
40
68
88
128
149
189
284
I ' | ' I ' I'"' I ' I i "I ' I '' I ' I
148 168 188 288
228
ELSHOLTZIA KETONE CAS# 488-05-1 MF CÍO H14 02 FW 166 DB5-0883 CN 1-Butanone, 3-methyl-l-(3-methyl-2-furanyl)- (9CI) SYNONYMS Elsholtzione.
189
im
ύ
INI 124 4,1 53 65
81
I ·■ I ' »I I " I
48
68
88
151 137 I 166 I' iΊ ' ·' I' I' I 188 128 148 168 188
95
Appendix III. Ion Trap Mass Spectra
115
ELSHOLTZIONE
109
1007,
r% INT 53
44
65
48
136
81 77
95
I ' i"1 I
60
121 120
164 140
160
ENCECALIN
CAS# 20628-09-5 MF C14 H16 03 FW 232 DB5-2466 CN Ethanone, l-(7-methoxy-2,2-dimethyl2H-l-benzopyran-6-yl)- (9CI) SYNONYMS Ketone, 7 methoxy-2,2-dimethyl-2H-l-benzopyran-6-yl methyl.
217
INI 43
51 63 77 il
40
I
60
I.,
89
M
1 "il , ,Ι'Ι.,
|
180
145 174 185 115 131 202 ? 159 I , |Μ in, ,.ΙΙιΙι , I | ' ΐ ι | τ | ι " | ι ι"ΐ | Γ'ι ι | ι | 120 140 160 180 200
232 | ι ϊ
220
116
Part B. Appendices
ESTRAGÓLE CAS# 140-67-0 MF CÍO H12 0 FW 148 DB5-0869 CN Benzene, l-methoxy-4-(2-propenyl)- (9CI) SYNONYMS Anisóle, p-allyl- Allylanisole, p-. Chavicol methyl ether. Esdragol. Isoanethole. Methyoxyallybenzene, p-. Methyl chavicol. Chavicol, O-methyl-. Methoxyallylbenzene, 4-. Allylanisole, 4-. 3-(pMethoxyphenyl)propene. Allylmethoxybenzene, 4-.
148
OCH,
IHI 77
41
9.1
105
17 121
51
133
55 6.5
.69 H l h 88 6Θ
40
m
129
ETHYL ACETATE CAS# 141-78-6 MF C4 H8 02 CN Acetic acid ethyl ester (9CI) SYNONYMS Acetic ether. Acetidin. naphtha. Acetoxyethane.
140
160
FW 88
DB5-0177
Ethyl ethanoate.
Vinegar
43 CH3 C - 0 -CH2CH3
INT 45
47
I I I I I I I I I I
39
40
55 | II I I II II I| II 50
61 60
73 68 rt-t+fi 70
89
I I i i
90
100
117
Appendix III. Ion Trap Mass Spectra
ETHYL BENZOATE CAS# 93-89-0 MF C9 H10 02 CN Benzoic acid, ethyl ester (9CI) SYNONYMS Ethyl benzenecarboxylate.
FW 150
DB5-0801
Benzoyl ethyl ether.
185 C-0-CH2CH3
77
INI 51
122
43 r-r-
JJL.
J4_i
132 100
60
48
91
150
120
140
169
ETHYL BUTYRATE CAS# 105-54-4 MF C6 H12 02 FW 116 CN Butanoic acid, ethyl ester (9CI) SYNONYMS Ethyl butanoate. Ethyl n-butyrate. ethyl ester. Ethyl n-butanoate.
1007.
DB5-0172 Butyric acid,
43 Q CHjCHa-O^
71
INT
88 60
48
55 164 Aul 60
+ 101
100
116 120
^(CH2)2CH3
118
Part B. Appendices
ETHYL CINNAMATE
CAS# 4 1 9 2 - 7 7 - 2 MF C i l H12 02 FW 176 CN 2 - P r o p e n o i c a c i d , 3 - p h e n y l - , e t h y l e s t e r , SYNONYMS C i n n a m i c a c i d , e t h y l e s t e r , ( E ) - . cinnamate. Ethyl (E)-cinnamate.
WV.
DB5-1548 (E)(9CI) Ethyl t r a n s -
131
1β3 INI
¿-OCH.C
77 51
176
147
43 4Ö
91
63
M.
60
I "' [ ' Γ ' I ' " 1
88
10Θ
158
115
I ' I ' Ί" ' | ' " I
120
'"|
148
16β
' I
ETHYL HEPTANOATE CAS# 106-30-9 MF C9 H18 02 FW 158 DB5-0626 CN Heptanoic acid, ethyl ester (9CI) SYNONYMS Cognac oil. Enanthylic ether. Ethyl enanthate. Ethyl heptoate. Ethyl heptylate. Ethyl oenanthate. Ethyl oenanthylate. Oenanthic ether. Ethyl n-heptanoate. 41
88 .60 55
INT
CHJCHJ-O
V
(CH 2 ) 5 CH 3
73 101 113
131 40
60
100
120
159
140
160
Appendix III. Ion Trap Mass Spectra
119
ETHYL HEXANOATE CAS# 123-66-0 MF C8 H16 02 FW 144 DB5-0418 CN Hexanoic acid, ethyl ester (9CI) SYNONYMS Ethyl caproate. Caproic acid ethyl ester.
m
43 CH3CH2-0^
^(CH 2 ) 4 CH 3
88
INI
60 55 I
lüLuJ 40
99
73
115 1
60
j d I '
|
100
145
129
ETHYL HYDROQUINONE CAS# 2349-70-4 MF C8 H10 02 CN 1,4-Benzenediol, 2-ethyl- (9CI) SYNONYMS Ethylhydroquinone, 2-.
140 160
FW 138
DB5-1427
138
1687, CH 2 CH 3
123
INI 79
67 41 il"
919,5
53
109
il
60
1
r
r*T-
128
'
i ' Ί 140
Part B. Appendices
120
ETHYL OCTANOATE CAS# 106-32-1 MF CÍO H20 02 FW 172 CN Octanoic acid, ethyl ester (9CI) SYNONYMS Ethyl caprylate. Ethyl n-octanoate. Caprylic acid, ethyl ester.
DB5-0870
', 41
88
C H j C H 2 - 0 / "^(CH 2 ) e CH 3
57
INT
101
73
69
127 83
48
68
173
143
109
80
128
I •' ii '' II 'i '"I 148 168
i
ETHYL PENTANOATE CAS# 539-82-2 MF C7 H14 02 FW 130 DB5-0266 CN Pentanoic acid, ethyl ester (9CI) SYNONYMS Valeric acid, ethyl ester. Ethyl valerate. Ethyl n-valerate.
im, 41 CHJCHJ-O-^"
"^(CHJ)JCHJ
57 INI
45
73 64
T 48
88
68 78
181 131
Hi , H
68
128
Appendix III. Ion Trap Mass Spectra
121
ETHYL PROPIONATE CAS# 105-37-3 MF C5 H10 02 FW 102 CN Propanoic acid, ethyl ester (9CI) SYNONYMS Propionic ester. Propionic ether. ethyl ester. Ethyl propanoate.
DB5-0126 Propionic acid,
57
100'/
CH3CH2-Cr
CH2CH3
INI 45 43
74
1Θ2 83
5? 6,4.6.8
40
68
m
ETHYL SALICYLATE CAS# 118-61-6 MF C9 H10 03 FW 166 DB5-1051 CN Benzoic acid,2-hydroxy-,ethyl ester (9CI) SYNONYMS Salicylic acid, ethyl ester. Ethyl o-hydroxybenzoate. Salicylic ether. Sal Ethyl. Ethyl 2-hydroxybenzoate. Mesotol. Salotan. (Ethoxycarbonyl)phenol, o-.
128
100/,
c
92
C - 0CH 2 CH 3
INT
166
43 4«
53
65 77 6β
1
1
l""
131138
193 | ' Ί'
120
152 I
140
160
122
Part B. Appendices
EUDESMOL
CAS# 4 7 3 - 1 6 - 5 MF C15 H26 0 FW 222 DB5-2000 CN 2 - N a p h t h a l e n e m e t h a n o l , l , 2 , 3 , 4 , 4 a , 5 , 6 , 8 a - o c t a h y d r o .alpha.,.alpha.,4a,8-tetramethyl-, [2R-(2.alpha.,4a.alpha., 8a.beta.)](9CI) SYNONYMS S e l i n e n o l , . a l p h a . - . Eudesm-3-en-ll-ol.
59
INI 41 149 161
91 79 67
187 119
189 204
133 175
| ' I ' | ' I ' | ' I ' | ' I ' | ' I ' | ' I
60
80
100 120 140 160 180 200
.
220
EUDESMOL
59
INI 149
41
67 79
»
108
122 ΊΙ 1.lii|H'. . l 4 - . ' | i . i ii
]L_dJ
40
133
60
τπ
rn
120
164
■J-U 140
160
189 204 | 'Ί' I' ' ' I 180 200 220
123
Appendix III. Ion Trap Mass Spectra
EUDESMOL
161
189
133 INT
43
59 8.1 9.1
119
67 ' I μ-J ' '
40
204
105
u 6Θ
149 175
III .III
120 140
80
'I'i' I 200 220
160 180
EOGENOL CAS# 97-53-0 MF CÍO H12 02 FW 164 DB5-1279 CN Phenol, 2-methoxy-4-(2-propenyl)- (9CI) SYNONYMS Allylguaiacol, 4-. Caryophyllic acid. Eugenic acid. Phenol, 4-allyl-2-methoxy-. Allylguaiacol, p-. Eugenol, p-. Methoxy-4-allylphenol, 2-. Hydroxy3-methoxyallylbenzene, 4-. Methoxy-1-hydroxy4-allylbenzene, 2-. Hydroxy-5-allylanisole, 2-.
164
108/, 0CH 3
INI 77
55 41 5.1
65 I , llllln,
40
60
,i
91
103
ill llii,
100
121 1? i iiilll
120
149 137 I,
140
,ΙιΙι
160
124
Part B. Appendices
EUGENYL ACETATE CAS# 93-28-7 MF C12 H14 03 FW 206 CN Phenol, 2-methoxy-4-(2-propenyl)-, acetate SYNONYMS Phenol, 4-allyl-2-methoxy-, acetate. Acetyleugenol. Eugenol acetate.
DB5-1701 (9CI) Aceteugenol.
1(4
43 INI
55 65 77
91
γ 121 115
J-rJ,
40
149
131
J_i
i ' I ' i 'I
120
60
140
287
' f
i ■ i ' i ' | 'Ί ' |
160
180
200 220
EUPATORIOCHROMENE CAS# 19013-03-7 MF C13 H14 03 FW 218 DB5-2240 CN Ketone, 7-hydroxy-2,2-dimethyl -2H-l-benzopyran-6-yl methyl (9CI) SYNONYMS Desmethylencecalin.
283
18ft
HO'
INT 185
43 5,1 48
69 7 60
oí 103 100
ns
128
120
.., 140
1M
.,,
160
188
218 200 228
Appendix III. Ion Trap Mass Spectra
125
EVODONE
CAS# 3 0 5 5 7 - 6 6 - 5 MF CIO H12 02 FW 164 DB5-1236 CN 4(5H)-Benzofuranone,6,7-dihydro-3,6-dimethyl-,(.+-.)(9CI) SYNONYMS Mentha-4,8-dien-3-one, 5,9-epoxy-, (.+-.)-, p-·
122
100X
94
66
INT
164
41 51 h„ 111 i ,ill 6β 40
77
183T-t- 1 135 149 I ' | ' I '| 120 140 160
FARNESENE
CAS# 5 0 2 - 6 1 - 4 MF C15 H24 FW 204 DB5-1657 CN 1 , 3 , 6 , 1 0 - D o d e c a t e r a e n e , 3 , 7 , 1 1 , t r i m e t h y l - , (E,E)(9CI) SYNONYMS trans-2,6,10-Trimethyl-2,6,9,11-dodecatetraene. Farnesene. Farnesene,.alpha.-trans-trans-. Farnesene, t r a n s - . a l p h a . - . Farnesene, (E,E)-.alpha.-.
1037,41
93 79 55
ΙΛ L i 48
60
«
107
119 133
T
100
120
14?
161
189
I "' | ' I ' I ' I ' 1 ' I ' | M ' I
140
160
180
200 220
126
Part B. Appendices
FARNESENE < C I S - B E T A - >
CAS# 2 8 9 7 3 - 9 7 - 9 MF C15 H24 FW 204 DB5-1537 CN 1 , 6 , 1 0 - D o d e c a t r i e n e , 7 , 1 1 , d i m e t h y l - 3 - m é t h y l è n e - , (Z)SYNONYMS F a r n e s e n e , ( Z ) - . b e t a . -
ÍW,
(9CI)
41
69
INT 91 77
55
m
185 120 133
189 284
147
48
68
' | ' I ' | ' I ' I ■ I ' I ' I ' I ' I ' I ' I ' I ' I
88
188 128 148 168 188 288
FARNESENE
CAS# 1 8 7 9 4 - 8 4 - 8 MF C15 H24 FW 204 DB5-1701 CN 1 , 6 , 1 0 - D o d e c a t r i e n e , 7 , 1 1 , d i m e t h y l - 3 - m e t h y l e n e - , (E)SYNONYMS F a r n e s e n e , ( E ) - . b e t a . - .
mv. 41 69 91
INI
77 55
ψ
161
128 133
284
147 1
48
68
I ' I ' | ' I ' I ' I ' I ' " I ' I' ' I ' I ' I ' I '
88
188
128
148
168
188
288
(9CI)
Appendix III. Ion Trap Mass Spectra
127
FARNESOL
m·/, 4i
69
81 55
95 107 I
40
60
80
121
|'I' f
ψ
149 i??
177187
208
I"1" | ' I ' | ' I ' | ' I ' | ' I ' |
100 120 140 160 180 200 220
FARNESOL
«41 69
81 55 40
60
93 l
f, 121
-n-i-j
100
Ψ 1I« ¥
179189 207
I' |'I'I 'I' I'I '
120 140 160 180 200 220
Part B. Appendices
128
FARNESOL
im 4i
69
84 53
Li
48
95 107
ψ 133 149 161 177 285 I' i ' 1 ' i Ί ' Ί ' IT ^ T 120 140 160 180 200 220 1
6β
80
FARNESOL
100/, 41
69 INI
81 53 H-f
40
60
93
107 121
135 149 161
189
| H ' | I 'I ' I ' | ' I ' | ' I ' |
100
120 140 160 180 200
Appendix III. Ion Trap Mass Spectra
129
FARNESYL ACETATE < C I S ,
TRANS->
CAS# 4 0 2 6 6 - 2 9 - 3 MF C17 H28 02 FW 264 CN 2 , 6 , 1 0 - D o d e c a t r i e n - l - o l , 3 , 7 , 1 1 - t r i m e t h y l - , (9CI) SYNONYMS F a r n e s y l a c e t a t e , 2 Z , 6 E - .
DB5-2368 a c e t a t e , (Z,E)-
100/41
119 Π133147161 .Η'T
150
189 18? 2B4 284
260
250
300
FARNESYL ACETATE
160X41
69
INT 93 53
i| 5Θ
107 121 136
liiLu 100
161 I
189
l f l I l I ' 1·
150
200
I 'I' I' I■ |'I' I' I' I'|
250
300
130
Part B. Appendices
PENCHENE
93
Qf 121
79
IHI
167
43 55
«
136
1Θ3 40
60
80
T—i—|
ι—|—r-
190
120
140
FENCHOL
81
100/.
INI 43 67 57 93 98 40
60
80
1 121
120
137 140
160
180
131
Appendix III. Ion Trap Mass Spectra
FENCHOL
81
ÓC
43
55
67 93
48
111 121
Ί ' i ' Γ'
68
L89
128
139 148
168
188
FENCHONE
CAS# 1195-79-5 MF CÍO H16 O FW 152 DB5-0605 CN Bicyclo[2.2.1]heptan-2-one, 1,3,3-trimethyl- (9CI) SYNONYMS Norbornanone, 1,3,3-trimethyl-, 2-. 1,3,3-Trimethylnorcamphor.
81
108X
INI
41
69 53
h
à\f
,,,,Ι
1 1,1 I . , 1 ,
' '1 • 1 ' ι ' 43 68
· \ · ι " ' | 1. "ι
813
91
109
137 153 Ι' ι 1 . ι . 1 . ι · ι . ' ' 1 168 108 128 148 ι i
.1
lui
132
Part B. Appendices
FENCHYL ACETATE
100·/. 43 0
(F
II
k 0CCH,
81
INT
93
55 6?
107
121
136
li , .illlil
40
100
6fl
120 140 16Θ 180
200
FENCHYL ACETATE
im 43
Φ
0
II
.OCCHj
81
INI
55 W n LI i , ,
40
T 60
67
121
93
107 1
136
Iπ ' I " Ί ' 180 120 140
1
| ' I ' | ' I ' I '
160
180
200
Appendix III. Ion Trap Mass Spectra
133
FURFURYL BUTYRATE CAS# 623-21-2 MF C9 H12 03 FW 168 DB5-0804 CN Butanoic acid, 2-furanylmethyl ester (9CI) SYNONYMS Butyric acid, furfuryl ester. Furfuryl alcohol, butyrate. Furfuryl butyrate, 2-. Furfuryl n-butyrate, 2Furfuryl n-butyrate.
81
my,
~(CHj)2CH3
m 41
53
98
168
71 ,
, ' I ' | ' I ' | ' I ' | ' I ' | ' I ' | 'I
40
68
86
109 120 140 168
' I
188
FURFURYL HEPTANOATE CAS# 39481-28-2 MF C12 H18 03 FW 210 DB5-1560 CN Heptanoic acid, 2-furanylmethyl ester (9CI) SYNONYMS Heptanoic acid, furfuryl ester.
81
180/.
/°\ /\ ^c^ ¿
If
°
(CH2)5CHj
INI 41 53
40
98 69 -p-r
60
113 123 137
167
210
| ' I ' I' 1 I ' I ' I ' I ' I ' I ' I ' I ' I ' I
108
120 140 160 180 200
220
Part B. Appendices
134
FURFURYL HEXANOATE CAS# 39252-02-3 MF Cil H16 03 FW 196 DB5-1309 CN Hexanoic acid, 2-furanylmethyl ester (9CI) SYNONYMS Hexanoic acid, furfuryl ester.
81 "(CH 2 ) 4 CH 3
INT
41
53
98 £9 JlL.
60
40
T
109 1?3
4""| ' I ' | ' I ' | ' 180
167 I
196
-A
180 200
120 140 160
FURFURYL OCTANOATE CAS# 39252-03-4 MF C13 H20 03 FW 224 DB5-1803 CN Octanoic acid, 2-furanylmethyl ester (9CI) SYNONYMS Octanoic acid, furfuryl ester.
81
IW,
W //
"(CH 2 ) e CH 3
INI 41 53
98 67
40
Γ A -'
60
107 '
100
125 137 151 167
224
I 'i■ |·i .
120 140 160 180 200 220
Appendix III. Ion Trap Mass Spectra
135
FURFURYL PENTANOATE CAS# 36701-01-6 MF CÍO H14 03 FW 182 DB5-1056 CN Pentanoic acid, 2-furanylmethyl ester (9CI) SYNONYMS Furfuryl valerate.
1607
81 S
ν ^ ^ Ο ^ ^(CH2)3CH3
INI.
41 5|3
98
lnjJ
r"H""i
Ί T
69
1 l ^1 ' 1
Ύ "| 1
60
80
109
182 1
,
| ' 1 ' | ' 1 ' | ' 1 ' | ' 1 ' | ' 1
100
120 140 169 180
FURFURYL PROPIONATE CAS# 623-19-8 MF C8 H10 03 FW 154 DB5-0597 CN 2-Furanmethanol, propanoate (9CI) SYNONYMS Furfuryl alcohol, propionate. Furanmethanol propionate, 2-.
81
1607,
W //
^CH 2 CH 3
INT 53 98
41
57
154
69
. I.
48
£0
100
120
i ' I '
149
160
136
Part B. Appendices
GERANIAL CAS# 141-27-5 MF CIO H16 O FW 152 DB5-1057 CN 2,6-Octadienal, 3,7-dimethyl-, (E)- (9CI) SYNONYMS Citral a. Geranaldehyde. Citral, trans-. Citral, .alpha.-, trans-3,7-Dimethyl-2,6-octadienal. Citral, (E)-.
109'/
41
INI
69
53
il
40
83
9.5
III,
,ιιΙ,.ι,
59
■ lililí- 1
99
60
109 1"Ί
123 i
137
120
140
152
160
GERANIOL
CAS# 106-24-1 MF CÍO H18 O FW 154 DB5-1018 CN 2,6-Octadien-l-ol, 3,7-dimethyl-, (E)- (9CI) SYNONYMS Geranyl alcohol. Guaniol. Lemonol. Geraniol, trans-.beta.-. Geraniol, (E)-.
108/ 41
69 INT
81
53
93
I hi I, I II
40
60
80
100
111 123 120
139
1
I'iΊ ' 140 160
180
137
Appendix III. Ion Trap Mass Spectra GERANYL ACETATE
CAS# 1 0 5 - 8 7 - 3 MF C12 H20 02 FW 196 DB5-1352 CN 2 , 6 - O c t a d i e n - l - o l , 3 , 7 - d i m e t h y l - , a c e t a t e , ( E ) (9CI) SYNONYMS A c e t i c a c i d g e r a n i o l e s t e r . t r a n s - 3 , 7 - D i m e t h y l 2,6-octadien-l-yl acetate. Geraniol a c e t a t e . Bay p i n e (oyster) o i l . Geranyl e t h a n o a t e .
1607, 41
69
93
53 40
M h+4-
1Θ7
121
136
I ' | "' I ' I ' I ' I ' I ' I ' I ' I
60
120
140
160
180 200
GERANYL ACETONE
CAS# 3 7 9 6 - 7 0 - 1 MF C13 H22 O FW 194 DB5-1525 CN 5 , 9 - U n d e c a d i e n - 2 - o n e , 6 , 1 0 - d i m e t h y l - , ( E ) (9CI) SYNONYMS G e r a n y l a c e t o n e , t r a n s - . trans-6,10-Dimethyl-5,9-undecadien-2-one. Geranylacetone, (E)-.
'. 43
INI 69 53 40
WJ 60
81 93
,ι.Ι,Ι
107 121 136 ψ ΐ 6 ΐ
,1.1
100
ψ
17?
120 140 160 180 200
138
Part B. Appendices
GERANYL N-PROPIONATE
CAS# 1 0 5 - 9 0 - 8 MF C13 H22 02 FW 210 DB5-1581 CN 2 , 6 - O c t a d i e n - l - o l , 3 , 7 - d i m e t h y l - , p r o p a n o a t e , ( E ) (9CI) SYNONYMS t r a n s - 3 , 7 - D i m e t h y l - 2 , 6 - o c t a d i e n y l p r o p i o n a t e .
«41 69
CH 2 0CCH 2 CH 3
57
INI 93
121
4Θ
136
107
IM—OU U
68
88
P
| ' Ί ' |"' I '"| ' 1 ' | ' I ' | ' I ' I ' I ' I
189 120 140 160 188 280
228
GERANYL TIGLATE CAS# 7785-33-3 MF C15 H24 02 FW 236 DB5-2113 CN 2-Butenoic acid, 2-methyl-, 3,7-dimethy1-2,6-octadienyl ester, (E,E)- (9CI) SYNONYMS Tiglic acid, trans-3,7-dimethyl-2,6-octadienyl ester. Tiglic acid geranyl ester.
100741 0
II
69
CH,OCC=CHCH,
83
I
CH 3
55 93
121 136
1Θ7
I ' | ' I '
48
68
188
128
148
168
188 288
228
Appendix III. Ion Trap Mass Spectra
139
GERMACRENE B CAS# 1 5 4 2 3 - 5 7 - 1 MF C15 H24 FW 204 DB5-1632 CN 1 , 5 - C y c l o d e c a d i e n e , l-5-dimethyl-8-(l-methylethylidene)· (E,E)- (9CI) SYNONYMS Germacra-l(lO),4,7(ll)-triene, (E,E)-.
93
121 41
79
107
67 53
161 133
40
189
147
I ' 1 ' Π | " H ' "I'"' I "■' I ' M j 1 ' I ' I ' Ί ' |"' I ' I
80
100 120 140 160 180 200
GERMACRENE D CAS# 23986-74-5 MF C15 H24 FW 204 CN 1,6-Cyclodecadiene, l-methyl-5-methylene8-(l-methylethyl)-, [S-(E,E)](9CI) SYNONYMS G e r m a c r a - l ( l O ) , 4 ( 1 5 ) , 5 - t r i e n e , ( - ) -
100X
204 209
91
41
220
DB5-1594
161
105
79
INT
13
55 6.7
147
40
120
204
I" 1 | ' " I ' | " i I ' I ' I ' I ' I ' I
140 160 180 200
220
140
Part B. Appendices
GERMACRENE D-4-OL CAS# 74841-87-5 MF C15 H26 O FW 222 DB5-1821 CN 2,7-Cyclodecadien-l-ol, 1,7-dimethyl-4-(l-methylethyl) · [1S-(1R*,2E,4R*,7E)]- (9CI) SYNONYMS Germacrenol. Hydroxy germacra-l(10,5-diene) <4-beta>. Germacrene D, alcohol.
81
m·/. 43
INI 185
55 67
123
161 133
1ÜJO |M
40
| ' π ι 'ι
68
188
H?
189
lu
' ' Γ ' 128 148 168
l
I
284
' i' I 1 i
I Ί
188
288 220
GERMACRONE CAS# 6902-91-6 MF C15 H22 O FW 218 DB5-2097 CN 3,7-Cyclodecadien-l-one,3,7-dimethyl-10(1-methylethylidene)-, (E,E)(9CI) SYNONYMS G e r m a c r a - 3 , 7 ( 1 1 ) , 9 - t r i e n - 6 - o n e , ( E , E ) - .
100'/
187 67
INI
41 53
135
91 79
121
175
147 Ulli
40
60
i
128
i Ί
148
287 218
' | ' I ' | ' I ' | 4' IJ ' , |
168
188
288 228
141
Appendix III. Ion Trap Mass Spectra
GLOBULOL CAS# 51371-47-2 MF C15 H26 O FW 222 DB5-1841 CN lH-Cycloprop[e]azulen-4-ol, decahydro-1,1,4,7-tetramethyl-, (la.alpha.,4.alpha.,4a.alpha.,7.alpha., 7a.beta.,7b.alpha.)-(.+-.)- (9CI) SYNONYMS None known.
1037,
43
INI
55
67
81
93 19? 121
40
60
80
u 100
r r r n
L4 120
133 I f
161 179
i ' I 'Ί
140
160
IM
180
205
i ' I ' i
200
220
GOSSONOROL CAS# 92691-77-5 MF C15 H22 O FW 218 DB5-1969 CN Benzenemethanol, .alpha.,4-dimethyl-.alpha.(4-methyl-3-pentenyl)- (9CI) SYNONYMS None known.
1B07,
43
INI 135 55
I
40
«?
77 ,111, .i.l.l Γ* I I, 60
1,
91 I
105
JJU l.lli I ' | ' I ' I ' I
100
157
119 143 4-
185
I ' i Ί J-' i
200
120 140 160 180 200
142
Part B. Appendices
GUAIAZULENE MF C15 H18 FW 198 DB5-2267 CAS# 489-84-9 CN Azulene, l,4-dimethyl-7-(l-methylethyl)- (9CI) SYNONYMS Azulon. 1,4-Dimethyl-7-isopropylazulene. Silazulon. Azulene, 7-isopropyl-l,4-dimethyl-. 3,8-Dimethyl-5-(2-propyl)azulene. 7-Isopropyl-l, 4-dimethylazulene. Eucazulen. Kessazulen. Purazulen. Azulen-Beris. Uroazulen. Azunol. Cuteazul.
100'/
183
198
INI 153 41 51 (3 JL 4Θ
115
77
128
89
^
,. 102
168
142
| ' I ' | Ί ' I' 1 I""'' | I ' I""1 I '"'I '
60
90
120 140 168 180
200
GÜAIENE
105
m/, 91
41 79
67
INI
147 55
40
60
133
100
120
140
161
160 189
189 204
n-
143
Appendix III. Ion Trap Mass Spectra
GUAIOL CAS# 4 8 9 - 8 6 - 1 MF C15 H26 O FW 222 DB5-1873 CN 5 - A z u l e n e m e t h a n o l , 1,2,3,4,5,6,7,8-octahydro.alpha.,.alpha.,3,8-tetramethyl-, [3S-(3.alpha., 5.alpha.,8.alpha.)](9CI) SYNONYMS Champaca camphor. Champacol. Guai-1(5)-en-ll-ol. Guaiac a l c o h o l .
59
m/.
161 1G5 43
79 93
119 67
68
I
133
149
189 284
175
| '"' P | ' H ' Ί"1 I'"' I ' I ' H I ' | ' Ί ' I"1 I ' | ' I
88
188 128 148 168 188 288
228
GURJUNENE
185
mv, 91
INT 55
13 67 77
189 147 175
1
' I'"' I" ' | ' H 48 68
1
1
I'"' I I" "'! Γ"|"ΐ"Π | H ' f | ι | '"| ' |"'i | ι 88 188 128 148 168 188 288 228
144
Part B. Appendices
GURJUNENE
161
INI
41
185
91 5.5 67
77
133 147
1
40
119
68
189
204
". H',-mHi . ill. . | ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I
100
120
140
160
180
200 220
GURJUNENE
185 81
41
55
161
67 133
u 40
68
147
189 284 175
min ..i
I ' "| ' I ' i i " i i i" ■ i r i i Ί ■ i 1
180
120
140
160
180
200 220
Appendix III. Ion Trap Mass Spectra
HENEICOSANE
145
C21 H44
FW 296
DB5-2931
1BBX 57 CH 3 (CH 2 ) 1 9 CH 3
41
71
INI
85
97
t.Îfmq'
W4 I""' | T | I'T ' l""'l '""p'l1"1 P"l 'Ί ' f'l ' I ' I ' I ' | ' I ' I ' I ' I ' | ' I ' I ' I Ί '
50
ICQ
150
HEPTÄDECANE
208
258
C17 H36
308
FW 240
DB5-2113
m/, 57 CH 3 (CH 2 ) 1 5 CH 3
71 INI
85
97
I Ψ 125
58
I
I ■'"!"' P ' l '""|" l"'1 I'1 '
I
I
I
I
158
I
I
I
I
'
|
280
'
I
'
I
'
I
'
Part B. Appendices
146
HEPTANOL
im 4i CH 3 (CH 2 ) e OH
55 57
INI
79
43
97
83
45
40
120
HEPTANONE < 2 - >
CAS# 110-43-0 MF C7 H14 O FW 114 DB5-0254 CN 2-Heptanone (9CI) SYNONYMS Amyl methyl ketone. Methyl amyl ketone. Methyl n-amyl ketone. Methyl pentyl ketone. Pentyl methy] ketone. Butylacetone. Methyl n-pentyl ketone. Methylhexanal, 1-.
43
188'/
CH 3 C(CH 2 ) 4 CHj
INI 58
41 58 40
71 69173
55 68
—r^—r
85
99 188
147
Appendix III. Ion Trap Mass Spectra
HEPTANONE <2-METHYL-4-> CAS# 626-33-5 MF C8 H16 O CN 4-Heptanone,2-methyl(9CI) SYNONYMS Isobutyl propyl ketone.
DB5-0296
FW 1 2 8
41 CH3CH2CH2CCH2CHCH3
57
CH,
INI 71
85
113
51 48
60
100
HEPTANONE <3-METHYL-4-> CAS# 15726-15-5 MF C8 H16 O CN 4-Heptanone,3-methyl(9CI) SYNONYMS None known.
100/
128 ,-lÜr-
120
140
DB5-0304
FW 1 2 8
43 CHjCH 2 CH 2 CCHCH 2 CHj CH,
INI
57 71
74
£0
128
85
100
120
140
148
Part B. Appendices
HEXADECANE
18BX
C16 H34
FW 226
DB5-1885
57 CH 3 (CH a ) 14 CH 3
71 INI 85
I ' I
48
97 111 14β 1 ' | H " ' I""U-4 ' I '""| ' f ' I ' I ' 1 ' I ' 1 ' I ' I ' I ' I ' I 60 80 100 120 140 160 180 200
' I ' I
220
HEXADECANOL CAS# 36653-82-4 MF C16 H34 O FW 2 4 2 DB5-2494 CN 1 - H e x a d e c a n o l (9CI) SYNONYMS C e t y l a l c o h o l . Hexadecyl a l c o h o l . Cetanol. Hexadecanol, n - 1 - . Cetylol. H e x a d e c a n o l , n - . L o x a n o l K. Palmityl alcohol. Hexadecyl a l c . , 1 - .
163/41 CHJ(CHJ),JOH
55 6.9 83
INI
97
U
111 124
P I ' I ' T ' Π I r | ' "' n I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I
58
188
158
288
258
388
149
Appendix III. Ion Trap Mass Spectra HEXADECENE
166'/ 41 H2C = C H ( C H 2 ) 1 3 C H 3
55
69
INI
83
97
125 40
60
1Θ9
| ' I ' | ' I' | ' I ' | ' I ' I ' I' |'
120 140 168 180 200
220
HEXADECYL ACETATE MF C18 H36 02 FW 284 DB5-2757 CAS# 629-70-9 CN 1-Hexadecanol, acetate (9CI) SYNONYMS Cetyl acetate. Palmityl acetate. ENT 1025. Acetoxyhexadecane, 1-. Hexadecanol acetate.
1607.43 CHjC0(CH2)15CH3
INT
55
69 83 9,7
111 125
UUU
P l'i'f i TuT ' l Ί ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I M ' I ' I ' I ' I ' I ' I ' I
50
100
150
200
250
300
Part B. Appendices
150
HEXANE
mv,
FW 8 6
DB5-0097
41 CH3(CH2)4CHj
57
43
INT
85
53
30
48
7,1 75
H4+
i i i i i i i i I I I I I i i i i i
I I I I I I | I I I I I I I I I [ I I I I I I I I I | I I I I I I I I I | I I I I I
60
50
70
80
90
100
HEXANOL < N - >
CAS# 111-27-3 MF C6 H14 O FW 102 DB5-0229 CN 1-Hexanol (9CI) SYNONYMS Hexyl alcohol. Amylcarbinol. Caproyl alcohol. Hydroxyhexane, 1-. Hexyl alcohol, n-. Pentyl-carbinol. Hexyl alcohol, 1-. Hexanol. Hexan-1-ol, n-.
m·/
41 CH3(CH2)5OH
43 5!
INT.
69
0
[-πττρτττρ
0
40
1
i l l
ll
50
85
73
1 1 1 | I I ! I | 1 I 1111 1 i| i 11 1111 11
60
yn+ητ 70
Ml|llll|llll|llll|l
80
90
100
151
Appendix III. Ion Trap Mass Spectra HEXENAL < 2 - > CAS# 505-57-7 MF C6 H10 O CN 2 - H e x e n a l (9CI) SYNONYMS H e x e n - 1 - a l , 2 -
FW 9 8
DB5-0214
41
180/,
o II
HCCH = CHCH2CH2CH3
INI
55 44
69 57
53 tTi-ri
I I I I | I I I I I
38
I I I I I I I | I
58
40
4
73
83
97
I I f I I I I I I I I
| " " I '
78
90
HEXENOL < 3 - > CAS# 544-12-7 MF C6 H12 O CN 3-Hexen-l-ol (9CI) SYNONYMS None known.
mv,
79
FW 1 0 0
DB5-0216
41 H0CH2CH2CH =CHCH 2 CH 3
67
INI
55
43
57
4 ?51
40
III
, l
ill
60
69
63
,72 7,8
82 99
152
Part B. Appendices
HEXENYL BENZOATE
DB5-1809
185
W/. 67
CHjCHjCrriCCHjCHaOC-i'
77
INT
I I
H
\)
H
82
51
123 I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ■I ' I ' I '
48
68
88
188 128 148 168 188 288
228
HEXYL 2-METHYL BÜTYRATE
CH3CH2CHC-0(CHj)5CH3
57
183
CH,
"74 84
129 128
148
168
188
Appendix III. Ion Trap Mass Spectra
153
HEXYL ACETATE
188X43 o
«
CH 3 (CH 2 ) 5 -0-CCH 3
56 61 69
J-JÍ-JL 60
' ' I 128
m
140
HEXYL BUTYRATE CAS# 2639-63-6 MF CÍO H20 0 2 FW 1 7 2 DB5-0860 CN B u t a n o i c a c i d , h e x y l e s t e r (9CI) SYNONYMS B u t y r i c a c i d , h e x y l e s t e r . Hexyl b u t a n o a t e . Hexyl butanoate, n - . Hexyl n - b u t y r a t e , n - . Hexyl b u t y r a t e , n - . Hexyl b u t y r a t e , 1 - .
K 41 ■"0(CH2)5CH3
INI
71
56
68 Il , il
40
60
89
84
95
|
100
'
I
'
|
'
120
I
'
|
'
I
'
| ■
140 160
173
Part B. Appendices
154
HEXYL N-HEXANOATE
1607.43 CH3(CH2)5-0-C(CH2)4CHj
117
56 99 69 61 84
f ■ "'I '' |" ! I '""I ' I '"'I ' I ' I ' I ' I ' I ' I ' I ' I 60 80 100 120 140 160 180 200
40
HEXYL TIGLATE
CAS# 1 6 9 3 0 - 9 6 - 4 MF C i l H20 02 FW 184 DB5-1216 CN 2 - B u t e n o i c a c i d , 2 - m e t h y l - , h e x y l e s t e r , ( E ) (9CI) SYNONYMS C r o t o n i c a c i d , 2 - m e t h y l - , h e x y l e s t e r , ( E ) - . Hexyl t i g l a t e , n - .
MX
101
55
■"0(CHj)sCHj
INT
83
41
69 40
60
111 80
I
I
> I
> I
I»
l Ί
I
185
100 120 140 1 6 0 180
200
Appendix III. Ion Trap Mass Spectra
155
HIMACHALENE
108'/ 41
79
93
189 105 i,
55
67
133
161
2Θ4
147
175 1
4Θ
1ΘΘ
60
128
n
| ' Ί i |"i | i' | i"| i |"i | ' |
140
160
180
200 220
HUMULENE
93
100Λ
INI 41
» 53
147
105 121
134
40
60
80
161
189 204
jj I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I
100 120 140 160 180 200
Part B. Appendices
156
HUMULENE
81
INI 41 67 55 I A\ ,|''"l''""|'"' 111, 60
I
'■■ .
B0
Ψ HO '■ ΨI,'·». 1. 3I·3 147
163
191 284
'»',
I '""I l"|'"' I"' I ' Ί ' I""' I ' I ' Γ ' I '■
100 120 140 160 180
200
HYDROCINNAMYL ACETATE CAS# 122-72-5 MF Cil H14 02 FW 178 DB5-1314 CN Benzenepropanol, acetate (9CI) SYNONYMS Propanol, 3-phenyl-, acetate, 1-. Phenylpropyl acetate, 3-. Phenylpropyl acetate, gamma-. (3-Acetoxypropyl)benzene. Acetoxy-3-phenylpropane, 1-. Phenyl-l-propanol acetate,3-. Phenyl-1-propyl acetate, 3-
17 (CH 2 ) 3 -0-CCH 3
43
91 54
40
77 III 82 i, i, 111 i., .in, B i ¿ ,
60
1
120
177
I ' | ' I ' I ' I ' I
140
160
180
Appendix III. Ion Trap Mass Spectra
157
HYDROXY CITRONELLAL CAS# 107-75-5 MF CÍO H20 02 FW 172 DB5-1099 CN Octanal, 7-hydroxy-3,7-dimethyl(9CI) SYNONYMS Citronellal hydrate. Cyclalia. Cyclosia. 3,7-Dimethyl-7-hydroxyoctanal. Fixol. Laurine. Lilyl aldehyde. Muguet synthetic. Muguettine principle. Phixia. Citronellal, hydroxy-. 7-Hydroxycitronellal.
59 43 INI 71
81 95
55
111 121
86 60
4β
128
100
137
155
148
168
HYDROXY CITRONELLOL CAS# 107-74-4 MF CÍO H22 02 FW 174 DB5-1295 CN l,7-Octanediol,3,7-dimethyl(9CI) SYNONYMS Citronellol, hydroxy-. Dimethyl-2,8-octanediol, 2,6-,
59
188/
INI
43 55
83 69
48
68
98 189 "I ' Ί ■ 188
123
138
157
| '' i ■ Ί ' i ' | ' i ■ |
128
148
168 188
Part B. Appendices
158
HYDROXY ISOPIMARENE <8-BETA-> CAS# 14699-32-2 MF C20 H34 O FW 290 DB5-2972 CN 8a(2H)-Phenanthrenol, 7-ethenyldodecahydro-l,1,4a, 7-tetramethyl-, [4aS-(4a.alpha.,4b.beta., 7.beta.,8a.alpha.,10a.beta.)]- (9CI) SYNONYMS Podocarpan-8-ol, 13.beta.-methyl-13-vinyl, 8.beta.-. Nezukol. Sandaracopimar-l5-en-8.beta.-ol. Hydroxysandaracopimar-15-ene, 8.beta.
1007, 4:
5.5 67
INI
81
95
275 189
257
121 1
i f 166 1 ? 9 205
4
H |'I' I'I'I
50
i36
219
290
I
' I ' I ' | ' I ' I ' I ' I ' | ' I ' I ' I ' I ' | ' I ' I ' I ' I ' I
108
150
200
250
300
ÍNDOLE
CAS# 120-72-9 MF C8 H7 N FW 1 1 7 DB5-1108 CN ÎH-Indole (9CI) SYNONYMS Azaindene, 1-. Benzazole, 1-.. Benzopyrrole, 2,3Ketole.
117
O^ INI
89 63 41
50
76
60
T-nr
"·—|—'—i 100
'i—«—r 120
159
Appendix III. Ion Trap Mass Spectra
IONONE <6-METHYL-ALPHA-> CAS# 79-69-6 MF C14 H22 O FW 206 CN 3-Buten-2-one, 4-(2,5,6,6-tetramethyl2-cyclohexen-1-yl)- (9CI ) SYNONYMS Irone, .alpha.-. Irone, eis-.alpha. Methyl-.alpha.-ionone.
DB5-1688
93
mv.
121
INI 41
135
77
57
40
Γ 60
158
187
65
-t-A-
Crt=CHCCH3
I ' i I ' 'Ί ' i I' 80 100 120 140
1
177
191 206
I ' M ' | ' I' ' I 'Ί ' | 160 180 200 220
IONONE <6-METHYL-GAMMA-> CAS# 27417-37-4 MF C14 H22 O FW 206 CN 3-Buten-2-one, 4-(2,2-dimethyl6-methylenecyclohexyl)-,monomethyl deriv. SYNONYMS Methylionone, gamma-.
DB5-1591 (9CI)
135
mv, 43
CH-CHCCHj
107 INI
91 123
79 5,5 65
40
Lu | 60
I ' I ' I
80
150
1
115
1?1 206
I H ' | w' ¿I"1' | ' Ï ' | ' I ' | ' I' ' | '"I ' |
100 120 140 160 180 200
228
Part B. Appendices
160
IONONE
121
108/.
1
or ·
43 93 INT
77
109
53 6.5 I ' M
40
136
192
177
imii j_J 1 . "1 |, i', 1 Ί,I I' |I I I I ' l | ' i ' | ' i ' | ' i ' ]I I , ,P
69
100
120
140
160
I
180
l"i
200
IONONE
103X
43
177
CH=CHCCHj
INI 91 51
65
77 I '"" ' I
40
60
107
121
135
149 159 193 i , ,J _L ' I' i ' I' i ' I ' Γ ' 'I 120 140 160 180 200
Appendix III. Ion Trap Mass Spectra
161
IPSDIENOL CAS# 35628-00-3 MF CÍO H16 O FW 152 DB5-0743 CN 2,7-octadien-4-ol,2-methyl-6-methylene-, (S)- (9CI) SYNONYMS None known.
85
169·/
41
INI 5.5 65
91
77 40
105 100
60
119 I,
120
134 148
160
IPSENOL
CAS# 35628-05-8 MF CÍO H18 O FW 154 CN 7-Octen-4-ol, 2-methyl-6-methylene-, (S)SYNONYMS None known.
DB5-0629 (9CI)
KW, 41
67
INI
5?
85 |l i hill n],
40
60
93
9.8 107
121
-f-' 120
136 140
160
162
Part B. Appendices
ISO-ISOPULEGYL ACETATE CAS# 109010-11-9 MF C12 H20 02 FW 196 DB5-1088 CN Cyclohexanol, 5-methyl-2-(l-methylethenyl)-, acetate, (1.alpha.,2.beta.,5.beta.)- (.+-.)- (9CI) SYNONYMS Menth-8-en-3-ol, acetate, p-.
43
'0-C-CH3
INI
67
53
Ί ι . . . Milt
40
I"'" |
I'
60
107 121 136
81 93 II Lu, IIII.1.
197
,.llli
| ' Γ ' | ' I ' I ' I ' I ' I ' I ' I ' I 'I
2Ö
120 140 160 180
2Θ0
ISOBORNEOL CAS# 124-76-5 MF CÍO H18 O FW 154 DB5-0764 CN Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, exo- (9CI) SYNONYMS Isobornyl alcohol. exo-2-Hydroxy-l,7,7trimethylnorbornane.
95
100X
Φ" INI
41
67 55 59
40
60
79
107
121
136 149
|li I. , '. i ' I■ ' Ml i' I ' ' 'I ' '
100
120 140
Appendix III. Ion Trap Mass Spectra
163
ISOBORNYL ACETATE CAS# 125-12-2 MF C12 H20 02 FW 196 DB5-1100 CN Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, exo(9CI) SYNONYMS Isoborneol, acetate. Pichtosine.
m/, 43
0
II
.OCCHj
&
95
INI 121 55
67 81
U i
48
r
136 154
L_l
1
160
60
120
140
I ' | ' I ' | ' I ' |
160
180 200
ISOBUTYL SALICYLATE CAS# 87-19-4 MF Cil H14 03 FW 194 DB5-1451 CN Benzoic acid, 2-hydroxy-,2-methylpropyl ester (9CI) SYNONYMS Salicylic acid, isobutyl ester. Isobutyl o-hydroxybenzoate. Isobutoxycarbonylphenol, 2-.
IBM
120
0
CHj
X0CH 2 CHCH 3
OC INI 92 i
i:18
[ α
H40'Ίι ρ 11160|rtll
W
w*
' I ' M
1
100
120 140 160
lí 4
Ί ' 1 ' 1 ' 1 ' 1 ' I^ Γ Π
'
164
Part B. Appendices
ISOCEDRANOL <5-> CAS# 13567-45-8 MF C15 H26 O FW 222 DB5-2039 CN lH-3a,7-Methanoazulen-5-ol, octahydro-3,6,8,8-tetramethyl[3R-(3.alpha.,3a.beta.,5.beta.,6.alpha.,7.beta., 8a.alpha.)]- (9CI) SYNONYMS Cedran-9.alpha.-ol.
mv. 4i
INT
55 67 8.2 9? 109
40
60
100
161 151 133 166175 189 204 120 140 160 180 200
222
228
ISOCEDROL <6-> CAS# 19903-73-2 MF C15 H26 O FW 222 DB5-1907 CN lH-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, [3R-(3.alpha.,3a.beta.,6.beta.,7.beta.,8a.alpha.)]- (9CI) SYNONYMS Cedran-8-ol.
95
100X
43 135
INI
81 107
55 67 I
40
I ' i ' i ■ i ' i
60
8Θ
151 205
121 K-4
108 120 140
161 177 189 'I' I' | Ί ' I 220 160180 200
Appendix III. Ion Trap Mass Spectra
165
ISOELEMICIN
100Z
208
OCH,
193 INI 69" 41 1
53
133 5,1 105 124 118
165 177
150
id
Jill, jl Γ l I ' ι ' I ' i Ί ' i ' I ' i Ί ' i Ί ' i 'Ί" ' ι | 'Ί - | 40 60 80 100 120 140 169 180 200 220
ISOELEMICIN
208 0CH 3
CH 3 0
INI
193
44 I. lilll
40
79 91 57 1 I ' 69
1
l . l l l l . ..Hili
6'0
105
12413 3
I ,ιΙψΙΙΙι |illllil|i ,iil
I« 177
151
Ü-i |'"i l '"I ' , I ' I ' I ' |"τγΐ""|" 1 |""i"|. Γ"|'
100
120
'.· .■""■.
140
160
180
200 220
Part B. Appendices
166
ISOITALICENE CAS# 94482-89-0 MF C15 H24 FW 204 DB5-1391 cyclobuta [1,2] benzene, CN Cyclopenta [1,4] 1,2,3,3a,4,4a,7,8-octahydro-l,4,4,6-tetramethyl-, (1.alpha.,3a.beta.,4a.alpha.,8aR*)-(+)- (9CI) SYNONYMS None known.
im
119
41 91 105
55
79
68
147
284 139
| 1Π ' | ' I ' I i I ' I ' I
II, ΙΙΙΙι,,,ιΐΙιΙ
48
161
133
67 169
120 14Θ 160 180 200
ISOMENTHOL CAS# 490-99-3 MF CIO H20 O FW 156 CN Cyclohexanol, 5-methyl-2-(l-methylethyl)(1.alpha.,2.beta.,5.beta.)- (9CI) SYNONYMS Menthol, trans-l,3,cis-l,4-.
DB5-0835
K 4,
71 55
INI
40
u
67
81 95
109 60
123 138 I ' i '
120
140
160
220
Appendix III. Ion Trap Mass Spectra
167
ISOHENTHONE CAS# 491-07-6 MF CIO H18 O FW 154 DB5-0785 CN Cyclohexanone, 5-methyl-2-(1-methylethyl) ■ e i s (9CI) SYNONYMS Menthan-3-one, eis-, p-.
41
im
84
î7
LiLi
~r~\
[""1
^y-^ 60
"Ί
1 il 1
40
1 i
jiII, il 11, "Ί | " ψ
ill
i ' i ^~T^~~r
180
154
121 125 120
1
h
Γ~Γ~H 140 16Θ
100'/ 43
81 55
95
67 123
I
48
161
i
P " | · .»■!■. |".
60 88
189
i
108
1U
I ψI ■ i ■ I ■ i ■ I ■ 128 148 168 188
I " I I "I
[ [■
ISOMENTHYL ACETATE CAS# 20777-45-1 MF C12 H22 02 FW 198 DB5-1157 CN Cyclohexànol,5-methyl-2-(l-methylethyl)-,acetate, (1.alpha.,2.beta.,5.beta.)- (9CI) SYNONYMS None known.
INI
1
139
1
■
X. S
1 12
69
55
i
168
Part B. Appendices
ISOPENTYL ACETATE CAS# 123-92-2 MF C7 H14 02 FW 130 DB5-0238 CN 1-Butanol, 3-methyl-, acetate (9CI) SYNONYMS Banana oil. Isoamyl ethanoate. Isoamyl acetate. Methylbutyl acetate,3-. Pear oil. Isopentyl alcohol, acetate. Acetic acid 3-methylbutyl ester. Amyl acetate, i-. Methyl-1-butyl acetate, 3-. Isopentyl ethanoate.
100/, 43 CH,
i
O
II
CHCH2CH2OCCH3
I
CH,
INI 55
79
61
8? 91
60
100
120
ISOPENTYL ALCOHOL
CAS# 1 2 3 - 5 1 - 3 MF C5 H12 O FW 88 DB5-0134 CN 1 - B u t a n o l , 3 - m e t h y l (9CI) SYNONYMS I s o a m y l a l c o h o l . Isoamylol. Isopentanol. Methyl-4-butanol, 2-. Methyl-1-butanol, 3 - .
100'/
41 CH 3
I
CHCH 2 CH 2 0H
I
55
CH,
INI 70 45
5153
57 I I I I I I I I I I I
I I I I I I I | I I I
40
50
60
70
90
169
Appendix III. Ion Trap Mass Spectra
ISOPENTYL ISOVALERATE CAS# 659-70-1 MF CÍO H20 02 FW 172 DB5-0645 CN Butanoic acid, 3-methyl-, 3-methylbutyl ester (9CI) SYNONYMS Isovaleric acid, isopentyl ester. iso-Amyl isovalerate. Isoamyl isovalerate. Isopentyl alcohol, isovalerate. Methylbutyl 3-methylbutyrate, 3-. Isopentyl 3-methylbutyrate. Solusterol. Isopentyl 3-methylbutanoate. Methylbutyl isovalerate, 3-. Isoamyl 3-methylbutyrate.
IBS/, 43
57
70
INI 85 79 40
£0
95 103
uUt
115 120
140
180
160
ISOPENTYL N-BUTYRATE CAS# 106-27-4 MF C9 H18 02 FW 158 DB5-0540 CN Butanoic acid, 3-methylbutyl ester (9CI) SYNONYMS Butyric acid, isopentyl ester. Isopentyl alcohol, butyrate. Isoamyl butanoate. Isopentyl butyrate. Methylbutyl butyrate, 3-. Isoamyl bútylate, Isopentyl butanoate. Methylbutyl n-butyrate, 3-. Methylbutyl butanoate, 3-. Butyric acid 3-methylbutyl ester. Isoamyl butyrate.
7,
100*/ 43
S
Γ
CH3CH2CH2C0CH2CH2CH CH 3
55
60 60
89
h 79 ,1
ÎfflM
120
100
120
.
i ' I ' i ' I
140
160
Part B. Appendices
170
ISOPHYLLOCLADENE CAS# 511-85-3 MF C20 H32 FW 272 DB5-2664 CN Kaur-15-ene, (5.alpha.,9.alpha.,10.beta.)- (9CI) SYNONYMS Phylloclad-15-ene. 1H-2,10a-Ethenophenanthrene, kaur-15-ene deriv.
120
1B0Z
41 91
106
INT 55
1
A
67 79
1""1 ΓΓΙ H
50
133
272
147 Ψ
257
230 y u ill1731?7 I" P I "'""I '"I" f ' l "| ' Ί" I' 1 'Ί ' | ' I ' I ' I ' I ' |''Ί ' Γ' I 1
1
r
100
150
1
1
200
250
ISOPROPYL BUTYRATE CAS# 638-11-9 MF C7 H14 02 FW 130 DB5-0204 CN Butanoic acid, 1-methylethyl ester (9CI) SYNONYMS Butyric acid, isopropyl ester. Isopropyl butanoate. Methylethyl butanoate, 1-. iso-Propanol butyrate. Isopropyl n-butyrate.
im
43
INI
71 89 55
■+■
40
64
60
100
120
Appendix III. Ion Trap Mass Spectra
171
ISOPROPYL TIGLATE CAS# 1733-25-1 MF C8 H14 02 FW 142 DB5-0374 CN 2-Butenoic acid, 2-methyl-, 1-methylethyl ester, (E)(9CI) SYNONYMS Tiglic acid, isopropyl ester.
mr,
55 83
43
-o-c
INI 127
101
59 69
142
189 1
40
60
100
120
' I ' i
140
ISOPULEGOL CAS# 89-79-2 MF CIO H18 O FW 154 DB5-0740 CN Cyclohexanol,5-methyl-2-(l-methylethenyl)-, [1R-(1.alpha.,2.beta.,5.alpha.,)]- (9CI) SYNONYMS Menth-8-en-3-ol, (IR,3R,4S)-(-)-. Pulegol, iso-
169/ 41
67 81 INT
55
95
121 1071
40
60
100
137 120
140
160
Part B. Appendices
172
ISOPULEGYL ACETATE CAS# 109010-10-8 MF C12 H20 02 FW 196 DB5-1067 CN Cyclohexanol, 5-methyl-2-(l-methylethenyl)-, acetate, (1.alpha.,2.beta.,5.alpha.)- (·+-.)- (9CI) SYNONYMS Menth-8-en-3-ol, acetate, p-.
43
INT 81 55
10? 121
93
67
136
1 L_L I " | '""I '"I""JUil I""1' I '""I1 ' I'"1 I
1 JM 1 1
49
68
80
197
I ' I ' I ' I ' I ' I 'Ί ' I
100 120 140 160 180 200
ISOSAFROLE
162 103 78
INI 51
63
91
44
â. 40
60
131
LM
80
135 L
100
115 120
140
160
Appendix III. Ion Trap Mass Spectra
173
ISOSAFROLE
162
'/
It
51
63
|
1
, i
1
I il iLjj , 1
60
40
ί * 131
78
135
91 J
,1 ' 1' 1 ' 1 80
II
1 115 1 j
100
■ ' 1!■■ Η"Ί ι — j " 1
120
,
1' 140
J
Ιι
1
lfcíi
ITALICENE CAS# 9 4 5 3 5 - 5 2 - 1 MF C15 H24 FW 204 DB5-1402 CN C y c l o p e n t a [ 1 , 4 ] c y c l o b u t a [ 1 , 2 ] b e n z e n e , 1,2,3,3a,4,4a,7,8-octahydro-l,4,4,6-tetramethyl-, (1.alpha.,3a.alpha.,4a.beta.,8aS*)-(-)(9CI) SYNONYMS None known.
im,
INI
119
41 93 195
55 67
79 133
l ■
40
"M "
L
60
I ' |
100
V
161
204
J.
189 I.
I ' | ' I ' | 'Ί ' | ' I ' | ' Ί ' | M ' |
120 140 160 180 200
220
Part B. Appendices
174
JASMONE
79
INK
91
INI
41
122
51
40
65
60
189
149
131 135
107
128
164
148
160
KAURENE
CAS# 34424-57-2 MF C20 H32 FW 272 DB5-2804 CN Kaurene (9CI) SYNONYMS 1H-2,10a-Ethanophenanthrene, kaurene d e r i v .
160/ 4
91
INT
55
67
79
185 257 229
58
I ' I'I
272
■ i > i >
188
258
I ' I 'I
Appendix III. Ion Trap Mass Spectra
175
LANCEOL
100X 43
(Z)-.
93
79
67
INI
105
55
119
134
159 147
173 187
| ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I · I ' I ' I ' I
48
60
80
100 120 140 160 180 200
220
LANCEOL ACETATE
ικ 43
119 132
91 77
105
55 67 50
145
U
\ ^ 1 7 2 Φ ¡¡M 221
I ' |' I' I' P I' I' I' I' I' I'I' i' i' i' i' i■ i' i' i■ ι'|
100
150
200
250
300
Part B. Appendices
176
LAURENENE CAS# 90025-15-3 MF C20 H32 FW 272 DB5-2479 CN Pentanleno[1,6-cd]azulene, 1,2,2a,3,4,4a,5,7,8,9,10, 10a-dodecahydro-3,3,4a,7,10a-pentamethyl-, (2a.alpha., 4a.beta.,7.beta.,10a.beta.,lObR*)-(.+-.)- (9CI) SYNONYMS Laurenene, 1-.
100Λ 41
LAVANDULOL CAS# 498-16-8 MF CÍO H18 O FW 154 DB5-0791 CN 4-Hexen-l-ol,5-methyl-2-(l-methylethenyl)-,(R)- (9CI) SYNONYMS 4-Hexen-l-ol, 2-isopropenyl-5-methyl-, (-)-.
K 4,
69
INT
81 93
53
111 123
J J | ' I13'?I ' I ' 1
Í2
160
129
140
I 160
Appendix III. Ion Trap Mass Spectra
177
LEDOL CAS# 577-27-5 MF C15 H26 O FW 222 DB5-1798 CN lH-Cycloprop[e]azulen-4-ol, decahydro-1,1,4,7-tetramethyl-, [laR-(la.alpha.,4.alpha.,4a.beta., 7.alpha.,7a.beta.,7b.alpha.)]- (9CI) SYNONYMS None known.
mv, 41
55
INT
67
111 81 93
122 147 161 189
UJ
T^T
i 'i' i
48
6Θ
100
284
I
I » ' Γ ' ' I I I I Ίr-HT-r 128 140 160 180 200
220
LIMONENE CAS# 138-86-3 MF CIO H16 FW 136 DB5-0481 CN Cyclohexene, l-methyl-4-(l-methylethenyl)- (9CI) SYNONYMS Cajeputene. Cinene. Kautschin. Nesol. Mentha-l,8-diene, p-. Limonene, .alpha.-. Dipentene. Menthadiene, 1,8-p-. Eulimen. Isopropenyl-1-methyl1-cyclohexene, 4-. Isopropenyl-1-methylcyclohexene, 4Methyl-4-isopropenylcyclohexene, 1-.
67
100'/,
93
INT
79 41
53 10?
44 40
60
T—r
80
100
121 120
136 140
178
Part B. Appendices
LIMONENE OXIDE
10Θ'/ 43
67 INT 55
79
93
109
71
137 119
152
Win
40
109
60
129
14Θ
160
180
LIMONENE OXIDE
108/
413
Ö INT.
67 55
7Íι
93
1
108
Lj Li llll. Ill Rr-r I 1 ' •P-pr"
_JjIl1 iIJi 40 r 60
' 1
80
100
L
119 128
r
135 1
'
|
140
' 1 ' |
160
' i'
' 1
180
179
Appendix III. Ion Trap Mass Spectra LINALOOL
CAS# 78-70-6 MF CIO H18 O FW 154 CN 1,6-Octadien-3-ol, 3,7-dimethyl(9CI) SYNONYMS Linalyl alcohol. Linalool, .beta.-.
DB5-0632
160/ 43
71
55
INI
93
67
121 ?.7 , W » I I ' i ' I 1ÖÖ 120
Ut.
40
60
139 I ' i ' i 148 160
LINALOOL OXIDE
168'/ 43 59
55
^SCV=
71 ~
93
67 79
Un h
60
97 100
125 Ψ
120
140
153 164
160
180
180
Part B. Appendices
LINALOOL OXIDE
m/, 43
59
93
55
67 71
48
79 97
69
125 137
IÖ3
120
148
153 164 T*1-
160
180
LINALYL ACETATE CAS# 115-95-7 MF C12 H20 02 FW 196 DB5-1023 CN l,6-Octadien-3-ol, 3,7-dimethyl-, acetate (9CI) SYNONYMS Acetic acid, linalool ester. Bergamiol. Bergamol. Bergamot mint oil. Linalool acetate.
I'/. 43
93 INI 55
67 105
40
UIl' 60
121 136
i ' | ' i ■ i ' i ■ i" 1 i '"i ' i ' i ' i ' i ' i ' | ' ι ' | '
80
100 120 140 160 180 200
228
Appendix III. Ion Trap Mass Spectra
181
LONGIFOLENE CAS# 475-20-7 MF C15 H24 FW 204 DB5-1404 CN 1,4-Methanoazulene, decahydro-4,8,8-trimethyl-9-methylene-, [IS-(1.alpha.,3a.beta.,4.alpha.,8a.beta.)]- (9CI) SYNONYMS Junipene. Kuromatsuene.
91 41
m
79 INI
161 9 133
55 i,7
147 ~
48
T
103
68
189 264 175
I |'I ' I' i' I ^τ T 128 140 168 188 288 228
LONGIPINENE
119
188/
INT
41
91 55
77 65
48
68
185
133
284 147 161
189
l' i' l■i' I' ' ' I' ! ' Γ ' ' I' ' ,88 128 148 168 188 288 228
182
Part B. Appendices
MANOOL CAS# 596-85-0 MF C20 H34 O FW 290 DB5-2845 CN 1-Naphthalenepropanol, .alpha.-ethenyldecahydro-. alpha.,5,5,8a-tetramethyl-2-methylene-, [IS-[1.alpha. (S*),4a.beta.,8a.alpha.]]- (9CI) SYNONYMS Labda-8(20),14-dien-13-ol, (13R)-.
100"/, 43
95
INI
55 71 109 , 13? 147161177
i||t| 5β
257
k
272
I ' M I ' M I ' IM' I ' I ' I ' I ' I ' I I ' I ' I ' I ■ I ' I ' I ' I ' II M M |M' M
15Q
100
250
m
MANOOL < E P I - 1 3 - >
CAS# 1438-62-6 MF C20 H34 O FW 290 DB5-2660 CN 1-Naphthalenepropanol, .alpha.-ethenyldecahydro-. alpha.,5,5,8a-tetramethyl-2-méthylène-, [IS-[1.alpha. (R*),4a.beta.,8a.alpha.]]- (9CI) SYNONYMS Labda-8(20),14-dien-13-ol, (13S)-. Epimanool, 1 3 - . Epi-manool.
1007, 41
8191 55 67
i
50
137 257
105 121 145 161
187201
■|1*| I'fl |'l | l'| I f !
150
229 244 I I | 1 | I |'l I I
200
1
250
272 I'P I'I' I
Appendix III. Ion Trap Mass Spectra
183
MANOYL OXIDE CAS# 596-84-9 MF C20 H34 O FW 290 DB5-2717 CN IH-Naphtho[2,1-b]pyran, 3-ethenyldodecahydro-3,4a,7,7,10a-pentamethyl-, [3R-(3.alpha., 4a.beta.,6a.alpha.,10a.beta.,10b.alpha.)]- (9CI) SYNONYMS Labd-14-ene, 8,13-epoxy-, (13R)-. 8.alpha.,13-Epoxylabd-14-ene.
I·/43
55 Í7
INI
257
81 95 107121
191 137 M , 177 •HI , i l , lib.
, il
I ' I ' I ' I ' I ' I
58
150
MENTH-2-EN-1-OL
275
261215 I ' I ' I ' I ' I ' I ' I ' I ' I ' I
200
250
300
CAS# 29803-82-5 MF CÍO H18 O FW 154 DB5-0559 CN 2-Cyclohexen-l-ol, l-methyl-4-(l-methylethyl)-, eisSYNONYMS Menthen-1-ol, cis-2-p-.
43
INI
71 55
81
93 121 97 107
40
Í0
100
125 120
139 140
154 160
(9CI)
Part B. Appendices
184 MENTH-2-EN-1-0L
FW 154
DB5-0628
CN 2-Cyclohexen-l-ol, l - m e t h y l - 4 - ( l - m e t h y l e t h y l ) - , (9CI) SYNONYMS Menthen-1-ol, t r a n s - 2 - p - .
trans-
43
IW,
INI 71
55
81
67
1 121 139 107 154 I 'i I ■ i ■ i ■ I ' i ' I .09 120 1 4 0 16Θ
Ulk
48
93
60
MENTHATRIENE
SYNONYMS M e n t h a - l , 3 , 8 - t r i e n e , p - . 91
119 134 INI
77
41 5.1
105
65 55
ιιμ 60JJl i
40
■
'
■
100
120
-1—r
140
Appendix III. Ion Trap Mass Spectra
185
MENTHOFURAN CAS# 494-90-6 MF CIO H14 O FW 150 DB5-0785 CN Benzofuran,4,5,6,7-tetrahydro-3,6-dimethyl(9CI) Menthofurane. SYNONYMS p-Mentha-3,8-diene, 3,9-epoxy-.
m
INT
79
41 5,1
91 9+5 ^
65 68
48
15β
80
1ΘΘ
121 135
120
140
160
MENTHOL
81
100/.
95 I HI
55
67
U^JJ
40
60
80
100
123 109 138 13 , iL * 120
140 160
Part B. Appendices
186
MENTHONE
1Θ0Χ
41
55
69
INI 84
13
97
154
79 68
125
80
■ r ' i '
100
120
Ί
· i
148
MENTHYL ACETATE CAS# 89-48-5 MF C12 H22 02 FW 198 CN Cyclohexanol, 5-methyl-2-(l-methylethyl)(1.alpha.,2.beta.,5.alpha.)- (9CI) SYNONYMS Menthol acetate.
DB5-1124 acetate.
160% 43
8,1 95
INI 123 13
55 67
109 1
40
l
M |
"|
60
'""I'
100
120
Γ '"'I ' I ' | '
140
160
180
.
16β
20O
Appendix III. Ion Trap Mass Spectra
187
METHYL ANTHRANILATE CAS# 134-20-3 MF C8 H9 N 02 FW 151 DB5-1232 CN Benzoic acid, 2-amino-,methyl ester (9CI) SYNONYMS Methyl 2-aminobenzoate. Anthranilic acid, methyl ester. Methyl o-aminobenzoate. Aminobenzoic acid methyl ester, 2-. (Methoxycarbonyl)aniline, 2-.
im
19
0
151
COCHj
92
INT 65
41
52
68
48
136
74
100
120
140
168
METHYL BENZOATE CAS# 93-58-3 MF C8 H8 02 FW 136 DB5-0615 CN Benzoic acid, methyl ester (9CI) SYNONYMS Methyl benzenecarboxylate. Niobe oil. Clorius.
185
1607.
77 51
44 48
63 68
74
92 T—r
119 128
148
188
Part B. Appendices
METHYL BUTYRATE CAS# 623-42-7 MF C5 H10 02 FW 102 DB5-0130 CN Butanoic acid, methyl ester (9CI) SYNONYMS Butyric acid, methyl ester. Methyl n-butyrate. Methyl butanoate.
43
100'/
^OCHj
41
INI
74 71 55 59 57 64
48
87 183 L_
188
£8
METHYL CINNÄMATE < C I S - >
CAS# 1 9 7 1 3 - 7 3 - 6 MF CÍO H10 02 FW 162 DB5-1145 CN 2 - P r o p e n o i c a c i d , 3 - p h e n y l - , m e t h y l e s t e r , ( Z ) (9CI) SYNONYMS C i n n a m i c a c i d , m e t h y l e s t e r , ( Z ) - . Methyl cinnamate, (Z)-. Methyl 3 - p h e n y l - 2 - p r o p e n o a t e , e i s - .
131
183
77
51
44
_|
40
63 .69
L
68
162
91
117
144
I i
188
128
148
168
Appendix III. Ion Trap Mass Spectra
189
METHYL CINNAMATE
mr.
131 183 .COCH 3
77
51
44 48
63 68
4J
162
91 H T 160
117
144
128
140
168
METHYL CITRONELLATE CAS# 2270-60-2 MF Cil H20 02 FW 184 DB5-1035 CN 6-Octenoic acid, 3,7-dimethyl-, methyl ester (9CI) SYNONYMS Methyl 3,7-dimethyl-6-octenoate.
iw, 41
INT
123 137
152
-1
183
'"Ι' ' I ' I ' | ' Γ ' I ' I ' I '
12Θ
148 168
188
190
Part B. Appendices
METHYL EU6EN0L CAS# 93-15-2 MF Cil H14 02 FW 178 DB5-1403 CN Benzene, l,2-dimethoxy-4-(2-propenyl)- (9CI) SYNONYMS Allylveratrole, 4-. Dimethoxy-4-allylbenzene, 1,2Eugenyl methyl ether. Veratrole methyl ether. Benzene, 4-allyl-l, 2-dimethoxy-. Methyl eugenol ether. Methyleugenol, o-. Dimethoxyallylbenzene, 3,4-.
178
100'/ ocH 3 .0CH 3
INI
91 103 65 77
41 51 n llilll
40
147
μ-τ-J
163
135 WL
H-J
108
60
120
140
160 180
METHYL ISOEUGENOL
178 107
-0CH 3
91
INT
163
79 41
40
5
Í 65
60
5 I
135 ψ
| ' I" I' I Ί«
128
140
t
' ilI"' I i"'| ' I
160 180
Appendix III. Ion Trap Mass Spectra
191
METHYL ISOEUGENOL
178
107 INI 91
Va
79
í5
I ■I'|'M
40
163
60
115
135 I «
M
I ' ï ' | ' i ^-h ' | · i ■ |1^1
3Ö
100 120
i '|' i
14Θ 160 180
METHYL PALMITATE CAS# 112-39-0 MF C17 H34 02 FW 270 DB5-2592 CN Hexadecanoic acid, methyl ester (9CI) SYNONYMS Palmitic acid, methyl ester. Metholene 2216. Methyl hexadecanoate. Uniphat A60. Methyl n-hexadecanoate. Hexadecanoic acid methyl ester, n-.
74 41
CH 3 (CH 2 ), 4 C0CH 3
87
INI
55 143
1
u
101 129 115
270
m+ I ■ Ί ■ I ' | ' I ' f ' 1 ' I ■ Ί ' 1 ' I '"I ' I ■ | ■
I' |' I ' I' I' I 'I
58
ιηψψψ
227
150
200
250
192
Part B. Appendices
METHYL SALICYLATE CAS# 119-36-8 MF C8 H8 03 FW 152 DB5-0856 CN Benzoic acid, 2-hydroxy-, methyl ester (9CI) SYNONYMS Methyl o-hydroxybenzoate. Salicylic acid, methyl ester. Methyl 2-hydroxybenzoate. Hydroxybenzoic acid methyl ester, o-. Hydroxybenzoic acid methyl ester, 2-, (Methoxycarbonyl) phenol, 2-. Wintergreen oil. Carbomethoxyphenol, 2-.
188/.
128 0
92
II C-O-CHj
INI
152 44
65 53
135 7.3 81 105 Ί 'LUI ' Γ ' I ' M 68 88 188 128 148 160
40
METHYL TIGIATE CAS# 6622-76-0 MF C6 H10 02 FW 114 DB5-0228 CN 2-Butenoic acid, 2-methyl-, methyl ester, (E)- (9CI) SYNONYMS Crotonic acid, 2-methyl-, methyl ester, (E)-. Methyl (E)-2-methylcrotonate. Methyl trans-2-methylcrotonate. Methyl .alpha.-methylcrotonate. Tiglic acid, methyl ester.
55
180/.
INT 44
I
48
83 58 59
99 (4 73 niiii
68
' I ' ' ' I' 188 128
Appendix III. Ion Trap Mass Spectra
193
METHYL-5-HEPTEN-2-ONE <6-> CAS# 110-93-0 MF C8 H14 O FW 126 DB5-0396 CN 5-Hepten-2-one,6-methyl(9CI) SYNONYMS 2-Methyl-6-oxo-2-heptene. Methyl-.delta. 5-hepten-2-one, 6-. Methyl-2-hepten-6-one, 2-.
im,
43 CH 3 CCH 2 CH 2 CH=C
INI 55 58
69
198 111
93 i , i ι,Ι
48
100
6β
126 129
140
MUUROLENE
CAS# 1 0 2 0 8 - 8 0 - 7 MF C15 H24 FW 204 DB5-1643 CN N a p h t h a l e n e , 1,2,4a,5,6,8a-hexahydro-4,7-dimethyll-(l-methylethyl)-, [IS-(1.alpha.,4a.alpha.,8a.alpha.)](9CI) SYNONYMS C a d i n a - 4 , 9 - d i e n e , l . b e t a . - . Cadinene, B1-.
loo;/
105
91
INT 19
161 119
55 69 40
133 147
Ί ' I ' "T ' H | "H H ' I ' | Ί 60 B0 100 120 140 160
204
189 180 200
194
Part B. Appendices
MUUROLENE
mv.
161 41
185 91 79
INI
133 204
55 67 147
40
I 'I' I
60
ijl
128
175 189 T-H Τ^τ T T 148 168 188 288 228
MUUROLOL
160'/
43 H -. >0H
95
INÏ
79
185
B 71
' | ' I ' I ' I ' I ' f ' | 'I
48
68
88
188
161
121
284
,.1?9!«
A
' | l | ' | i I l | i I ' | ' I ' | ' I ' |
128
148
168
188
288 228
Appendix III. Ion Trap Mass Spectra
195
MYRCENE CAS# 123-35-3 MF CÍO H16 FW 136 DB5-0408 CN 1,6-Octadiene, 7-methyl-3-methylene(9CI) SYNONYMS Myrcene, .beta.-
4i
93
INI
69
79
53
107
n
- 121 _i
120
69
136 *4140
MYRISTICIN CAS# 607-91-0 MF Cil H12 03 FW 192 DB5-1691 CN l,3-Benzodioxole,4-methoxy-6-(2-propenyl)- (9CI) SYNONYMS Benzene, 5-allyl-l-methoxy-2,3-(methylenedioxy) · Allyl-4-methoxy-l,3-benzodioxole, 6-.
192
am
INI
91
ttliL I ' i 'I
41 40
69
119 103 lu
T 120
T i« l i l *n-
140
177 -X160 180
196
Part B. Appendices
MYRTANOL
im, 41
67
ÇH20H
81
INI 55
123
93 107
40
**—r
60
80
100
136 120
1
I'i' I 160 1 8 0
140
MYRTANOL
my. 41
CH20H
61
w 131
55
93
\
Lir1iu i^yu
40
60
yLL 1 1■
|
80
' 1
108
i 1 .1 ,'i l
100
l
123
1|
.' 11.
135 1
120
i
'
1
■
140
'
·
i
160
Appendix III. Ion Trap Mass Spectra
197
MYRTENAL CAS# 564-94-3 MF CÍO H14 O FW 150 DB5-0864 CN Bicyclo[3.1.l]hept-2-ene-2-carboxaldehyde, 6,6-dimethyl(9CI) SYNONYMS Norpinene-2-carboxaldehyde, 6,6-dimethyl-, 2-.
79
190'/
107 91
51 67
44
nllli
60
121
74 S3 T-^-
80
i
-i—r
' I ' 128
135 140
MYRTENOL
CAS# 515-00-4 MF CÍO H16 O FW 152 DB5-0867 CN Bicyclo[3.l.l]hept-2-ene-2-methanol, 6,6-dimethyl- (9CI) SYNONYMS P i n e n - 1 0 - o l , 2 - .
79
19ft
91 67 108 105
55 59
73 80
100
119 120
140
198
Part B. Appendices
MYRTENYL ACETATE CAS# 1079-01-2 MF C12 H18 02 FW 194 DB5-0967 CN Bicyclo[3.l.l]hept-2-ene-2-methanol, 6,6-dimethyl-, acetate, (IS)- (9CI) SYNONYMS Pinen-10-ol, 2-, acetate.
188/. 43 CH2-0CCHj
119 INT 91 Í7 8.1
59
96
189
152 JlL I | ' 1Γ '
Aid
48
r
'I'l'i
68
134
188
I ' I ' I ' I ' I ' I ' I ' I
128 148 168 188 288
228
NAPHTHALENE CAS# 91-20-3 MF CÍO H8 FW 128 DB5-0826 CN Naphthalene (9CI) SYNONYMS Moth flakes. Naphthaline. Tar camphor. White tar. Albocarbon. Dezodorator.
128
INI
51 44 48
63
75
Au 87
182 128
148
Appendix III. Ion Trap Mass Spectra
199
NAPHTHALENE,
m/.
15
0CH3
158 im
143 50
40
63
I
75
89
127 -A-
101 1G0
60
120
140
160
NEOABIETOL CAS# 640-42-6 MF C20 H32 O FW 288 DB5-3552 CN l-Phenanthrenemethanol, 1,2,3,4,4a,4b,5,6,7,9,10, 10a-dodecahydro-l,4a-dimethyl-7-(l-methylethylidene)-, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]- (9CI) SYNONYMS Podocarp-8(14)-en-15-ol, 13-isopropylidene-. Neoabietinol.
135
100/.
'CH20H
INI
288 41 5.5 „ 79
91105
67
\ ' f'l
50
119
148
161 187201 241 " ILHI I ' I 'f. I ' .I I À I" "! i| 'Τ'Ί I ' [ ' T ' f I Ί ' | ' I ' I ' I ' I ' | Ί 2
1
109
llil
150
ik,
200
250
'I'IΊ ' |
300
200
Part B. Appendices
NEOCEDRANOL <5-> CAS# 13567-44-7 MF C15 H26 O FW 222 DB5-2058 CN lH-3a,7-Methanoazulen-5-ol, octahydro-3,6,8,8-tetramethyl-, [3R-(3.alpha.,3a.beta.,5.beta.,6.beta.,7.beta.,8a.alpha.)]— (9CI) SYNONYMS Cedran-9.alpha.-ol, 8.beta.H-.
180*41 OH
55
67 81 95
161 109 119 147
40
68
100
189 ψ 179 I I. 222
120 140 160 180 200
220
NEOMENTHOL CAS# 491-01-0 MF CÍO H20 O FW 156 DB5-0789 CN Cyclohexanol, 5-methyl-2-(l-methylethyl)-, (1.alpha.,2.alpha.,5.beta.)- (9CI) SYNONYMS Menthol, trans-1,3,trans-l,4-. Menthol, neo-.
my, 41
71 55 67
INI
81
"OH
95
109 40
60
123
138
i "'" | ' Ί ' ' | "' i » i ' i
100
120
140
160
Appendix III. Ion Trap Mass Spectra
201
NEOMENTHYL ACETATE CAS# 2230-87-7 MF C12 H22 02 FW 198 DB5-1072 CN Cyclohexanol, 5-methyl-2-(l-methylethyl)-, acetate, (1.alpha.,2.alpha.,5.beta.)- (9CI) SYNONYMS Menthyl acetate, neo. Menthol, acetate, trans-1,3,trans-1,4-.
160/. 43
INI
95 81 55 p
49
67 109
III i
123 138
I i Ί ' Γ ' i ' i ' I ' i" 1 i '"i ' i ' i ' i ' i ' i ' i
60
80
100 120 140 1έ0 180
200
NERAL CAS# 106-26-3 MF CÍO H16 O FW 152 DB5-0980 CN 2,6-Octadienal, 3,7-dimethyl-, (Z)- (9CI) SYNONYMS Citral b. Citral, eis-. Citral, .beta.-. Citral, Z-. Dimethyl-2,6-octadienal, cis-3,7-.
IK 41
INI 69 53 5.9
95 81
fi'"'!' .'■'['
40
60
109 99
119 135
-+L-
120
140
160
202
Part B. Appendices
NEROL CAS# 106-25-2 MF CÍO H18 O FW 154 DB5-0949 CN 2,6-Octadien-l-ol, 3,7-dimethyl-, (Z)- (9CI) SYNONYMS Geraniol, eis-. Neryl alcohol. Nerol, .beta.-. Geraniol, (Z)-.
V, 41
CH 2 0H
INT 69 81 93
53 i
Ιΐ-Λ
60
48
*-f
111 121
i' I' ' I" 1β0 12Θ iJ-4
I
139
'"| ' I
140
16Θ
NEROLIDOL
im 4i 69
INI 55
81
93
107 121
48
60
ΓΗ
100
161
nfi
i · ' ■ i ■ '
120
140
160
189
1-Λ—1
180
1
I ' I ' I
200 220
203
Appendix III. Ion Trap Mass Spectra
NEROLIDOL
my, 41
69
INT 81
55
93
187 121
48
136
161 148
189
1L1_ X. I ' I ' I ' | ' I ' | ' I ' | ' I ' I ' I ' | ' I ' | '
68
128
148 168 188 288
228
NERYL ACETATE CAS# 141-12-8 MF C12 H20 02 FW 196 DB5-1303 CN 2,6-Octadien-l-ol, 3,7-dimethyl-, acetate, (Z)- (9CI) SYNONYMS Nerol acetate.
im 4:
69 INI 93 53 LJ 48
68
121 187 Π"
188
136 I ' | ' I ' I ' I ' I ' I ' I
128 148 168 188
288
Part B. Appendices
204
NERYL ACETONE CAS# 3879-26-3 MF C13 H22 O FW 194 CN 5,9-Undecadien-2-one,6,10-diinethyl-, (Z)SYNONYMS Geranylacetone, eis-. Dimethyl-5,9-undecadien-2-one, cis-6,10-. Geranylacetone, (Z)-.
DB5-1479 (9CI)
iW, 43
INI 69 53 48
60
*?? Ψ
W V
136 151 161 177 | ' I"1 i' M 'Ί ' i ' | 128 148 168 188 288
\ . ' f . ι'Ί'Ι | |ΙΊ|'f '■TJ■I |-'|l i 188
NOJIGIKU ACETATE CAS# 5 5 6 2 7 - 0 2 - 6 MF C12 H18 02 FW 194 DB5-0973 CN B i c y c l o [ 2 . 2 . 1 ] h e p t a n - 2 - o l , 5 , 5 - d i m e t h y l - 6 - m e t h y l e n e , a c e tate, (lS-exo)(9CI) SYNOHYMS C a m p h e n - 6 - a c e t a t e .
180X 43
93
yy-
188 INI 77 53 65
133
| ' I1 'L |1 ' I ' | ' I ' | ' I ' | ' I ' | ' I ' | ' I ' | ' I ' |
48
68
88
188 128 148 168 188
288
Appendix III. Ion Trap Mass Spectra
NONADECANE
205
C19 H40
FW 268
DB5-2539
108/, 57 CH3(CH2)17CH3
41 71 INI
85
9.7 111 LA
126 . 152
I ' I ' I ' I ' i ' i r |' I ' i ' Ί ■ Ί ' | ' i ' i ' i ' i ' i ■ i ' i ' I ' I ' I ' I ' I ' I
50
100
150
200
250
NONANAL
V, 41 HC(CH2),CH3
57
INI
69
81 95
40
60
180
I '' 120
141
-T140
206
Part B. Appendices
NONANE
0/
FW 1 2 8
DB5-0267
57 4J
CHjtCH^CHj
T. 7i
i
'
1
1, 1
, Il I
1
'
NONANOL < 2 - > CAS# 628-99-9 CN 2 - N o n a n o l
SYNONYMS
100/.
a5
, ,J i
60
' I
(9CI)
li
MF
' 1
il
98 1
1
'
C9 H20 O
1
16Θ
·
1
■
|
'
1
128
FW 1 4 4
DB5-0634
Octanol, 1-Methyl-l-.
45
OH
1
CH3CH(CH2)6CH3
41 69
55
ill
1
4Θ
1
II , , „ 7 " |
60
. » I· *
83 91 V 104 111 1. 1 ' I ' | ' 1
190
129 '
«
120
1
·
|
140
.
1
207
Appendix III. Ion Trap Mass Spectra
NONANOL
DB5-0804 Octyl carbinol.
K 41 CH3(CH2)80H
55
INI
69 83
97
60
48
108
120
NONANONE < 2 - >
CAS# 821-55-6 MF C9 H18 O CN 2-Nonanone (9CI) SYNONYMS Methyl heptyl ketone. Methyl n-heptyl ketone.
m/.
140
FW 142
DB5-0614
Heptyl methyl ketone.
43 0
», >
CHjC(CH2)eCH3
INT
58
71 40
r
60
_LJU_
85
127
189 180
120
143 140
208
Part B. Appendices
NONYL ACETATE
IW, 43 0
II
CHj(CH 2 ) e 0-CCH 3
INT 55
61
69 8,3 97
115 1
M
40
68
| ' I ' | ' I ' I ' I ' I ' I ' I
100
80
120
149
160
188 200
NOPOL
CAS# 128-50-7 MF Cil H18 O FW 166 DB5-1077 CN Bicyclo[3.1.1]hept-2-ene-2-ethanol, 6,6-dimethyl- (9CI) SYNONYMS Norpinene-2-ethanol, 6,6-dimethyl-, 2-. Homomyrtenol. lO-(Hydroxymethyl)-2-pinene.
105
im
53
65
Ik 40
91
79
41
60
CH2CH20H
122 133 1
'
I
1137 147
120
140
160
180
Appendix III. Ion Trap Mass Spectra
209
NOPYL ACETATE CAS# 128-51-8 MF C13 H20 02 FW 208 DB5-1455 CN Bicyclo[3.1.1]hept-2-ene-2-ethanol,6,6-dimethyl-, acetate (9CI) SYNONYMS Norpinene-2-ethanol, 6,6-dimethyl-, 2-, acetate. Citroviol. Nopol acetate.
185
IBBZ 43
CH 2 CH 2 -0-CCH 3
INI 91 13
79 53 65 i. mil ■■■Ik 4Θ 68 8β
119 120
148
I ' | '"I ' I ' I ' I ' M I M 148 168 188 288
NOCIFEROL
119
168%
INI
132 43
9,1 185 53 65
48
145
77
Ψ 171 1852 f i ι,ι ΙΙ,ι,Ιi., i, JÊi y | 'T'I ' I I ' I ' I ' T ' I ' I I ' |' I 'I ' I' | 188 128 148 168 188 288 228 68
l·
210
Part B. Appendices
NUCIFEROL
19
m·/.
INI
132 43
9,1 105
145
53 65 77 I
48
■ i ■ I ■ i
60
ΐ 171 185 T J | | ' I ' | ' I ' | ' I·I' I 180 128 148 168 188 288 228 ■
NUCIFEROL ACETATE
190-/
119
43
INI
132 91185 53 65
77
lu
143 158
185
280
M I ' I ' I ' I ' I ' I Π Ί ' f ' I Ί ' I ' I ' I ' | ' I ' I ' I ' I ' I '260 I 'I'I'I' I 50
100
J1
150
200
250
300
Appendix III. Ion Trap Mass Spectra
211
OCIMENB
FW 1 3 6 (9CI)
DB5-0498
93
79 INI
41 53
105
67
121
l u l l
60
48
80
100
136
120
OCIMENE
140
DB5-0519
91 79 41 INT 67
53
U
40
105
121
11
60
80
100
120
i—Γ
136 140
Part B. Appendices
212
OCIMENONE
135
91
158
107 41
55
»
6?
83
51
95
á
Mil
T 68
46
5122
88
131
_J_I
128
148
168
OCIMENONE < Z - >
CAS# 33746-71-3 MF CIO H14 O FW 150 CN 2,5,7-Octatrien-4-one, 2,6-dimethyl-, (Z)· SYNONYMS Ocimenone, eis-.
DB5-0957 (9CI)
135
41
67
55
I??
91
83
INI
158
95
115; 122 I
48
' l ' I ' i '
68
I ' ' ' I ' ' ' I ■ ' ' I ■
88
188
128
148
168
Appendix III. Ion Trap Mass Spectra
213
OCTADECANE
C18 H38
FW 254
DB5-2331
100'/ 57 CH 3 (CH 2 ) 16 CH 3
41 71
INI
85
97
li
113
139
I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I
5β
150
200
250
OCTADECANOL CAS# 1 1 2 - 9 2 - 5 MF C18 H38 O FW 270 DB5-2896 CN 1 - O c t a d e c a n o l (9CI) SYNONYMS A t a l c o S. Crodacol S. Lorol 2 8 . O c t a d e c a n o l , Octadecyl a l c o h o l . Stearol. Stearyl alcohol. Steraffine. S i p o n o l SC. Lanol S. Cachalot S 43. Kalcohl 80.
100'/ 41 CH 3 (CH 2 ), 7 0H
55 69
INI
83
97
111 125138 166
58
287
' ΡΊ η ' Τ ' Ι ' I 'Ί ' I ' I 'Ί ' I ' I ' I
188
158
288
1
I'I'I '
258
n-
214
Part B. Appendices
OCTADECENE
FW 252
DB5-2316
100X41 H2C=CH(CH2)15CH3
55 69
INI
8,3 97
I
125
138 M I ' I 'I' I'I ' I' | ' I' I' I' I' |' I'I' I' I' |' I'I ' I' I' |'I 58
188
158
288
258
OCTANAL
41 HC(CH2),CH,
INI
56 69 72
81
95
111 l—T—i
68
1
128
129 'r r
r~-T
148
Appendix III. Ion Trap Mass Spectra
OCTANE
215
C8 H18
DB5-0172
FW 1 1 4
43
im
CH3(CH2)eCH3
INI
57 85
71
I ' i 'I 10Θ 120
6Θ
4β
OCTANOL <2-> CAS# 123-96-6 MF C8 H18 O FW 130 DB5-0420 CN 2-Octanol (9CI) SYNONYMS Capryl alcohol. sec-Caprylic alcohol. Hexylmethylcarbinol. Methylhexylcarbinol. Octyl alcohol, s-. Octyl alcohol, .beta.-. Methylheptyl alcohol, 1-. Octyl alcohol, 2-. Octan-2-ol, n-. Hydroxyoctane, 2-.
180/
45 OH CH 3 CH(CH 2 ) 5 CH 3
INI 41
55
71
59 6,3
4Θ
60
83
97 180
115 I—i
1 r
120
216
Part B. Appendices
OCTANOL <3-> CAS# 589-98-0 MF C8 H18 O FW 130 CN 3-Octanol (9CI) SYNONYMS Ethylamylcarbinol. Octan-3-ol, n-.
55
41
DB5-0412
59 OH I CH 3 CH 2 CH(CH 2 ) 4 CH 3
INT
83 44
101
6,9,73
60
48
100
120
OCTANOL
CAS# 111-87-5 MF C8 H18 O FW 130 DB5-0564 CN I-Octanol (9CI) SYNONYMS Octyl alcohol. Caprylic alcohol. Heptyl carbinol. Octyl alcohol, n-. Sipol L8. Alfol 8. Octanol. Octilin. Octan-1-ol, n-. Hydroxyoctane, 1-.
108/ 41 CHj(CH2),0H
55 INI
69 83 73
*Ul
48
68
188
128
Appendix III. Ion Trap Mass Spectra
217
OCTANONE <2-> CAS# 111-13-7 MF C8 H16 O FW 1 2 8 DB5-0402 CN 2-Octanone (9CI) SYNONYMS Hexyl methyl ketone. Methyl hexyl ketone.
106/, 43 CH 3 C(CH 2 ) 5 CH 3
INI 58 71
55 T 4Θ
85
128 180
60
128
148
OCTANONE < 3 - >
CAS# 106-68-3 MF C8 H16 O FW 128 DB5-0397 CN 3-Octanone (9CI) SYNONYMS Amyl ethyl ketone. EAK. Ethyl amyl ketone. Octanone-3, n-. Ethyl pentyl ketone. Ethyl n-amyl ketone.
43 CH 3 CH 2 C(CH 2 ) 4 CH 3
INI
57 71 64 48
Í8
99
Ml
128
1-"t-
188
128
148
Part B. Appendices
218
OCTANYL ACETATE <3-> CAS# 4864-61-3 MF CIO H20 02 CN 3-Octanol, Acetate (9CI) SYNONYMS Oct-3-yl ethanoate.
FW 1 7 2
DB5-0690
1007. 43 OCCH 3
I
CH 3 CH 2 CH(CH 2 ) 4 CH 3
55
,61 ?■
83
93 101108 119
100
40
OCTEN-3-OL
120
140
160
180
CAS# 3391-86-4 MF C8 H16 O FW 128 DB5-0383 CN l-Octen-3-ol (9CI) SYNONYMS Amyl vinyl carbinol. Vinyl amyl carbinol. Hydroxy-1-octene, 3-. Oct-l-en-3-ol, n-.
57
IW,
OH CH 2 =CHCH(CH 2 ) 4 CH 3
INT 43
67 7I2
ll ,ιΙΙψΙι
60
81 85 Li_J
9 5 99
I
L_
120
Appendix III. Ion Trap Mass Spectra
219
OCTENE
w/. 41 H2C=CH(CH2)5CH3
55
INT
43
69 83 67
60
4Θ
97
Jl
100
120
OPLOPANONE CAS# 1911-78-0 MF C15 H26 02 FW 238 DB5-2183 CN Ethanone, l-[octahydro-4-hydroxy-4-methyl-7(1-methylethyl)-lH-inden-1-yl], [IS-(1.alpha.,3a.beta.,4.beta.,7.alpha.,7a.alpha.)]- (9CI) SYNONYMS Ketone, 3a.alpha.,4,5,6,7,7a.beta.-hexahydro4.alpha.-hydroxy-7.beta.-isopropyl-4-methyl-l.beta.-indanyl methyl, ( - ) - .
108X43
135 55 58
71 79
93 109 121
153 159
150
177187
203 221
—i ' Ί ' i ' i ' i ' i '
200
Part B. Appendices
220
OPLOPENONE
lßßZ
43
INI 177 55
67
79 91 M 121
lu
iL 60
80
133 I
149159
203 228
.,ιΙ' , ,Ι.Ι| ,ιΙ,ι
120
140 160
200
220
PALUSTROL
CAS# 21414-53-9 MF C20 Η32 O FW 288 DB5-3315 CN 1-Phenanthrenemethanol, 1,2,3,4,4a,5,6,9,10,10a-decahydrol,4a-dimethyl-7-(l-methylethyl)-, [IR-(1.alpha.,4a.beta.,10a.alpha.)]- (9CI) SYNONYMS Podocarpa-8,13-dien-15-ol, 13-isopropyl-. Palustrinol.
273
288 185199
255 213 ΐ 245 2 7
I ' I 'Ί ' I ' I ' I ' I Γ'ΤI ' I
200
250
300
Appendix III. Ion Trap Mass Spectra
221
PATCHOULENE
100'/
187 93
41 INI 79 53
119
67
147 1
40
135
60
i
189
161 175
284
i ' | ' i ' i ' i ' i ' i ' i ' i ' i ' r
160 120 140 160 180
288
PATCHOULENE
CAS# 5 1 4 - 5 1 - 2 MF C15 H24 FW 204 DB5-1345 CN 4 , 7 - M e t h a n o a z u l e n e , 1,2,3,4,5,6,7,8-octahydro-l,4,9, 9-tetramethyl-, [ I S - ( 1 . a l p h a . , 4 . a l p h a . , 7 . a l p h a . ) ] (9CI) SYNONYMS None known.
163/,
161
189
119
41 91
INT
105 133
79
204
147
55 67
175 I ' I ' I ' I ' I ' I ' I ' I ' I ' | ' I
40
60
100
120 140 160 180
280
Part B. Appendices
222
PATCHOULI ALCOHOL CAS# 5986-55-0 MF C15 H26 O FW 222 DB5-2017 CN 1,6-Methanonaphthalen-l(2H)-ol, octahydro4,8a,9,9-tetramethyl-, [1R-(1.alpha.,4.beta., 4a.alpha.,6.beta.,8a.alpha.)]- (9CI) SYNONYMS Patchoulol.
205
im, 41 95
INI
138
81
222
189 125
55 67
161 149
189
179 ω ι 'li ι,'I. i■ ,ιΙ' | Ul , 123 14Θ 1 6 0 18Θ 200 220
n j ]U
I' i' I 48 6 8
PENTACOSANE
C25 H52
FW 352
DB5-3627
V. 57 CH3(CH2)MCH3
71
INI
85
Mrlir 100
' l'l Ï I I I I I I I I I I I I I I I I I I I I I I I I I I I I I I
200
300
400
223
Appendix III. Ion Trap Mass Spectra
PENTADECANE
188/.
FW 212
DB5-1646
57 CH3(CH2)13CH3
71
INI
85
I
4β
97
M
1
126
Ψ
Ulli 'I 'Ίl" ' I ' I ' I ' I ' I ' I ' I ' I ' I ' I"" ' I' '""I
6β
80
19β 120 140 160 180
PENTADECANOL
FW 2 2 8
200 220
DB5-2280
« 41 CH3(CH2)uOH
55 69 83
INI
97
111 125 ΊΓ~τ W 4Θ 60
l·
100
| ' I ' I ' I ' | ' I ' I ' I ' I ' I ' I ' I
120 140 160 180 200
220
Part B. Appendices
224
PENTYL ACETATE
FW 130
DB5-0286
Pentyl ethanoate, n-
iy. 43
CH;JC-0-CH 2 (CH2);JCH;J
55 61
78
58 180
120
PENTYL BUTYRATE
100x43
71
CH 3 (CH 2 ) 2 C-0-CH 2 (CH 2 ) 3 CH 3
89 55 60 111
£8
7,9 T—i—r
185 115 -i—i
7 | — H
120
i—|—i—i—i—i—r
148
Appendix III. Ion Trap Mass Spectra
225
PENTYL ISOBUTYRATE
189'/ 43 CH-j ;CHC-0-CH 2 (CH 2 ) 3 CH 3
70 INI
CH,
55 89
60 48
192 115
160
60
I ' i
120
140
i ' I
160
PERILLA ALCOHOL CAS# 536-59-4 MF CIO H16 O FW 152 DB5-1127 CN 1-Cyclohexene-l-jnethanol, 4-(l-itiethylethenyl) - (9CI) SYNONYMS Mentha-l,8-dien-7-ol, p-. Perillic alcohol. Perillyl alcohol. Perillol.
67
w/.
CH 2 OH
41
79 93 55 108
40
69
80
100
121 115 120
135 140
152 _J_
226
Part B. Appendices
PERILLA ALDEHYDE CAS# 2111-75-3 MF CIO H14 O FW 150 DB5-1062 CN 1-Cyclohexene-l-carboxaldehyde, 4-(l-methylethenyl)- (9CI) SYNONYMS Perillaldehyde. 1-Cyclohexene-l-carboxaldehyde, 4-isopropenyl-. Perillal. Mentha-1-,8-dien-7-al, p-. Perillyl aldehyde.
100'/
67
HC=0
79
INI
41 53
91
1B7 l?i 135 117 I
40
68
120
80
150
Mi
140
168
PHELLANDRENE
93
INI
77 41
51
136 65
III i. , I
40
105 100
121 120
-"4.
140
227
Appendix III. Ion Trap Mass Spectra
PHELLANDRENE
im
93 77
INI
41 67
51 i
40
ψ
107
Hi, IM111 ,,,ιΐι ' I ' i ' Γ ' i
il'.,
190
60
■
■
120
140
PHENYL ETHYL ACETATE CAS# 103-45-7 MF CÍO H12 02 FW 164 DB5-1019 CN Acetic acid, 2-phenylethyl ester. (9CI) SYNONYMS Acetic acid, phenethyl ester. Benzylcarbinyl acetate . Phenethyl acetate. Phenylethyl acetate, .beta.-. Phenethyl acetate, .beta.-. Phenethyl acetate, 2-. Phenylethyl ethanoate. Phenylethanol acetate, .beta.-. Phenethyl alcohol, acetate.
100'/ 43 CH 2 CH 2 -0-CCH 3
104 INI
51
65
.1.55 i „ L 60
78
91
lr-r-1,
i ' i
1
I ' I ' | 'I ' |'I' I
120
140
168 130
Part B. Appendices
228
PHENYL ETHYL ALCOHOL CAS# 60-12-8 MF C8 H10 O FW 122 DB5-0659 CN Benzeneethanol (9CI) SYNONYMS Benzyl carbinol. Ethanol, 2-phenyl-. (Hydroxyethyl)benzene, .beta.-. PEA. Phenylethanol. 2Phenylethyl alcohol, .beta.-. Phenethyl alcohol, .beta.Phenethyl alcohol. Phenylethanol, .beta.-. Phenylethyl alcohol, 2-. Phenylethanol. Phenethanol, .beta-.
1,
91
|
ά
λ— CH2CH20H
65 51 1 1
41 ■
|
1 I, ■
M1
|
77 .it 1 , ..li. i ' | 1
1
68
40
IllIl · 1 '
184 Mil
1 '
100
■
122 . ,11. 1
■
i
120
I
PHENYL ETHYL PROPIONATE CAS# 122-70-3 MF Cil H14 02 FW 178 DB5-1265 CN Propanoic acid, 2-phenylethyl ester (9CI) SYNONYMS Benzylcarbinyl propionate. Phenethyl alcohol propionate. Phenylethyl propionate, 2-. Phenylethyl propanoate, 2-. Phenylethyl propionate, .beta.-. Phenethyl propanoate.
184
1607,
CH2CH2-0-CCH2CH3
INI 57
51 45 40
65
78 I
60
91
|M
'| ' Ί " ' | ' 1 ' | ' I ' | ' I ' I ' I ' I
80
100
120
140
160 180
Appendix III. Ion Trap Mass Spectra
229
PHYLLOCLADENE
CAS# 2 0 0 7 0 - 6 1 - 5 MF C20 H32 CN K a u r - 1 6 - e n e , ( 8 . b e t a . , 1 3 . b e t a ) · SYNONYMS K a u r - 1 6 - e n e .
INK
FW 272 (9CI)
DB5-2761
4i
91 55
INT
67
79
105
229
119 133
257 272
187201 |, T|
50
!■")■"i '|'T|T| ι»ργτ| ιη ι ρ | i" | ι'| ι ρ | Ί ' " ' I ' | ' I ' Γ' I
Γ{
100
150
250
PHYTOL
CAS# 150-86-7 MF C20 Η40 O FW 296 CN 2-Hexadecen-l-ol, 3,7,11,15-tetramethyl-, (9CI) SYNONYMS Phytol, trans-. Phytol, (E)-.
1607,
DB5-2636 [R-[R*,R*-(E)]]
71
INI 43
55 ÍUi
50
81 95
109123137
U i i ï ■■'■■"'
I 'I' I' I' I' I' I'I' IΊ ' I' I' IΊ Ί ' I
150
2Θ0
250
300
Part B. Appendices
230
PINANE
41
im
DB5-0392
67
;55
81
1
95
y
^
M,
123
■
lij , 1 i
|
m
1
4Í1
Hi
1
1 ' 1 ■
60
1 ,' ,1'1
150
«T 1 ' '
109
' 1
1
129
PINANE
100X
i 41
55
DB5-0373
-φ
67 81
137 h ' ' 1 149
95
INI 199
49
60
80
199
123 120
149
I
Appendix III. Ion Trap Mass Spectra
231
PINANONE
41
18B'/
;¡5
-\Jt
83 69
'
INI. •
r
ii
"~ l 49
95
91
73 1 , i l l 1 i . I.I juu
V-f¥*ν^γ^ i ¿0
,
Ji 1■
¥,?,,,
1 ' I ' i ' i '
180
120
152 i
140
■ · ' ·
i
160
PINANONE
55
83 67
95
INI 109
77 73 48
60
123 1
137
152
I ' | ' "I ' I ' I ' I ' I
108
120
140
Part B. Appendices
232
PINENE
DB5-0319 (9CI)
93
160/
INI 79 41 I11'
48
53
105
6,7
I1"1' | " I '
100
68
121
136 4U_
Ί
120
i
140
PINENE
93
100'/
41
INI 79 67
51 49
107 60
'
'
i
100
121
136
ML
120
140
Appendix III. Ion Trap Mass Spectra
233
PINENE HYDRATE
413
m·/
OH
1
INI.
79 1 69
55
J La Ύ 1
40
,ii, l i i ,1 lil 1 'Ργ-Η^ 1 '
60
93
pji1 1
U .1 1!:l
III . i . i .I 1
1 ' i
108
^π 120
139 1
ill!
i ' 1 ' i '1
140
168
PINENE HYDRATE
1ΘΘ/ 43
INI 55
6,3
79
93
111 121 Hill .ill.»
40
60
I ' I 'I
100
120
139 140
160
Part B. Appendices
234
PINENE OXIDE
67
160'/
INI
41 109
55
83 il H M
40
93
137 119
II
•-L-JL I ''
60
120
·'I'i' I 1 4 0 160
PINENE OXIDE
loe:/,
67
41
81 INI 55
5.1
109
123
137 4Ji,
40
60
100
120
140
160
Appendix III. Ion Trap Mass Spectra
235
PINOCARVEOL
V. 41
55 91
INT 69
79 83
189 115 60
100
134
120
148
160
PINOCARVONE CAS# 16812-40-1 MF CÍO H14 O FW 150 DB5-0781 CN Bicyclo[3.l.l]heptan-3-one, 6,6-dimethyl-2-methylene(9CI) SYNONYMS Nopinenone, 3-. Pinen-3-one, 2(10)-.
IW,
53
41 79
107 69 40
60
135
91 80
122
100
i—Ατ
120
150 140
160
Part B. Appendices
236
PIPERITOL
83
100%
41 55 67
79
139
93
100
60
119 120
140
160
PIPERITOL
83
m/. 41 55
79
139
91
69 97 40
60
107
100
121 120
135 140
160
(9CI)
Appendix III. Ion Trap Mass Spectra
237
PIPERITONB CAS# 89-81-6 MF CÍO H16 O FW 152 DB5-1011 CN 2-Cyclohexen-l-one, 3-methyl-6-(l-methylethyl)- (9CI) SYNONYMS p-Menth-l-en-3-one. 3-Carvomenthenone.
m/,
11β
82
INI 41
95
54
137 152
67
124
91 1
k. a I ' r , 40 60
100
120
140
i
' I
160
PIPERONAL CAS# 1 2 0 - 5 7 - 0 MF C8 H6 03 FW 150 DB5-1211 CN l , 3 - B e n z o d i o x o l e - 5 - c a r b o x a l d e h y d e (9CI) SYNONYMS H e l i o t r o p i n e . Piperonaldehyde. Protocatechuic aldehyde méthylène e t h e r . Dihydroxybenzaldehyde méthylène ketal, 3,4-. Piperonylaldehyde. (Methylenedixoy) benzaldehyde, 3,4-. Formyl-l,3-benzodioxole, 5-. Geliotropin. Dimethylenedioxybenzaldehyde, 3 , 4 - .
149
m·/.
Ί
o=c I
H
INI
63
121
5Θ
77
91
llL
49
60
100
120
140
160
238
Part B. Appendices
PIPITZOL <0-METHYL,ALPHA-> CAS# 103768-62-3 MF C16 H22 03 FW 262 DB5-2397 CN 4H-3a,7-methanoazulene-4,9-dione, 1,2,3,7,8,8a-hexahydro-5-methoxy-3,6,8,8-tetramethyl-, [3R -(3.alpha.,3a.alpha.,7.alpha.,8a.beta.)]- (9CI) SYNONYMS None known.
250 PIPITZOL <0-METHYL,BETA-> CAS# 106790-99-2 MF C16 H22 03 FW 262 DB5-2425 CN 4H-3a,7-methanoazulene-4,9-dione, 1,2,3,7,8,8a-hexahydro-5-methoxy-3,6,8,8-tetramethyl-, [3R -(3.alpha.,3a.beta.,7.beta.,8a.alpha.)]- (9CI) SYNONYMS None known.
262
mv. 41
«si 233 205219 53
67
7
? 91
247
105 ILJ
A-rP
50
150
208
I ' I ' I ' I ' I ' I
250
Appendix III. Ion Trap Mass Spectra
239
PROPIONALDEHYDE <2-PHENYL-> CAS# 34713-70-7 MF C9 H10 O FW 134 DB5-0636 CN Benzeneacetaldehyde, .alpha.-methyl-, (.+-.)- (9CI) SYNONYMS Phenylpropionaldehyde, (.+-.)-.alpha.-.
105
180X
CH 3 CHCH
II
0
INI
79 51 63
43 40
74
60
91 1
f'
109
117 120
135
PROPYL· BUTYRATE CAS# 105-66-8 MF C7 H14 02 FW 130 DB5-0263 CN Butanoic acid, propyl ester (9CI) SYNONYMS Butyric acid, propyl ester. Propyl n-butyrate. Propyl butanoate. Propyl butyrate, 1-. Propanol butyrate, n-.
108'/
43 71
~0-(CH2)2CH3
89
INI
60 55 40
í4
i
-M-JJ
60
103
131 I ' i1 128 140
240
Part B. Appendices
PROPYL TIGLATE CAS# 61692-83-9 MF C8 H14 02 FW 142 DB5-0488 CN 2-Butenoic acid, 2-inethyl-, propyl ester, (E)- (9CI) SYNONYMS None known.
55
180'/
v
83
0(CH 2 ) 2 CH 3
INI 41
1Θ1
44
127 59 6 4
142
109
, , , 68 7?
100
60
120
140
PULEGOL CAS# 22472-80-6 MF CÍO H18 O FW 1 5 4 DB5-0766 CN C y c l o h e x a n o l , 5 - m e t h y l - 2 - ( l - m e t h y l e t h y l i d e n e ) - , (lR-cis)· (9CI) Pulegol, e i s - . SYNONYMS M e n t h - 4 ( 8 ) - e n - 3 - o l , p - .
100/. 41
67 "OH
INI
95
55
121 136 1
40
60
100
|"> I i I ' I ' I
120
140
160
Appendix III. Ion Trap Mass Spectra
241
PULEGONE CAS# 89-92-7 MF CIO H16 O FW 152 DB5-0973 CN Cyclohexanone, 5-methyl-2-(l-methylethylidene)-, (R)(9CI) SYNONYMS M e n t h - 4 ( 8 ) - e n - 3 - o n e , ( R ) - ( + ) - , p - .
67
m/,
81 INI
41 152
189 95
53 40
JlkU 60
80
137
91 -Xa
Ί ' ΐ 129
140
160
RIMUENE
CAS* 1686-67-5 MF C20 H32 FW 272 DB5-2526 CN Phenanthrene, 7-ethenyl-l,2,3,4,4a,4b,5,6,7,8,8a, 9-dodecahydro-l,1,4b,7-tetramethyl, [4aS-(4a.alpha.,4b.beta.,7.alpha.,8a.alpha.)]- (9CI) SYNONYMS Rosa-5,15-diene, (13S)-.
100%
257
CH=CH2
INI 41
81 67 93105 55 121
149
m-
175 201
133
P«U| 'Ί H T'ï 5Θ
1
1
215 230
'Ί'" 1" 1 ' i ' | ' i ' i ' I ' i ' | n
150
200
250
272
242
Part B. Appendices
ROSE OXIDE
139 69
INI
41 55
40
Ï-AA
83 79
iLlli
£0
91
154
97 105112 121
, i , ι ,1 , ,ΐι ,
100
120
140
160
ROSE OXIDE
i: 9
m/
_
Γ,ο^Ί
X
69 INI. ί1
55
83
,..|ΐ2 121 lUi1 'LIΐ ■, .|Λ1 ι,?,.. 1 | if ' ι 1
41
60
89
100
120
154
1 ^
1 40
. .1
-Γ-Ί-]
160
Appendix HI. Ion Trap Mass Spectra
243
SABINENE CAS# 3387-41-5 MF CÍO H16 FW 136 DB5-0379 CN Bicyclo[3.1.0]hexane, 4-methylene-l-(1-methylethyl)SYNONYMS Thujene, 4(10)-.
93
INI
41
77 13
51
65.69
40
60
121
197
ILi
jm
80
120
140
SABINENE HYDRATE
im
43
93
INT
79 55 67
107 III lilillll
40
60
r-r-p 100
I
121 136 ' "i
120
I '
154
i I '
140
160
(9CI)
Part B. Appendices
244
SABINENE HYDRATE
106/,
43
93
INI
79 55 67
107
m
60
80
i ""i " i
160
121 136
154
'r '\ ' i'I' i' I
128
140 160
SABINENE HYDRATE ACETATE
100/. 43
93
INI
121
77 51 40
136
67
107
60 60
.
80
i
Uli ·
i ■ i ■ i
100
■ i
120
■ i ■ i ■ i ■ i
140
160
■ i ■ i
■ i
180 200
245
Appendix III. Ion Trap Mass Spectra SABINYL ACETATE
CAS# 5 3 8 3 3 - 8 5 - 5 MF C12 H18 02 FW 194 DB5-1135 CN B i c y c l o [ 3 . 1 . 0 ] h e x a n - 3 - o l , 4 - m e t h y l e n e - l - ( l - m e t h y l e t h y l ) · acetate, (1.alpha.,3.beta.,5.alpha.)(9CI) SYNONYMS None known.
1/ 43
91
53
65
7?
| ' i ' | ■ I '"| ' Γ "
40
68
80
135
105
I S3 1
15β
| ' I -μ ' I ' I ' | ' I ' | ' I ' | ' I ' |
100
120
149
160
130 200
SAFROLE CAS# 94-59-7 MF CÍO H10 02 FW 162 DB5-1101 CN 1,3-Benzodioxole, 5-(2-propenyl)- (9CI) SYNONYMS Allylcatechol méthylène ether. Allyldioxybenzene méthylène ether. Allyl-3,4-methylenedioxybenzene, 1-. Allylpyrocatechin méthylène ether, m-. Allylpyrocatechol méthylène ether. Methylenedioxy-allylbenzene, 3-4. Shikimole. Benzene, 4-allyl-l,2-(methylenedioxy)-.
ieex
162
104
INI
51
77
43 63
95 LU,
60
100
120
i ' l ' i ' l
148
160
246
Part B. Appendices
SANTALENE <[E],EPI-BETA-> CAS# 2 5 5 3 2 - 7 8 - 9 MF C15 H24 FW 204 DB5-1515 CN B i c y c l o f 2 . 2 . 1 ] h e p t a n e , 2 - m e t h y l 3-methylene-2-(4-methyl-3-pentenyl)-, (lR-endo)(9CI) SYNONYMS N o r b o r n a n e , 2 - m e t h y l - 3 - m e t h y l e n e - 2 (4-methyl-3-pentenyl)-.
94
163'/
41
INT 79 67 55
105
133
_dlh
L_i||[
40
122
161
189
i ' i ' i · I ' I ' 1 | ' I ' I' ' I ' | ' Ί ' | '
60
169
128 14Θ 160 180 200
220
SANTALENE <[Z],BETA-> CAS# 511-59-1 MF C15 H24 FW 204 DB5-1547 CN Bicyclo[2.2.1]heptane, 2-methyl3-methylene-2-(4-methyl-3-pentenyl)-, (lS-exo) (9CI) SYNONYMS Norbornane, 2-methyl-3-methylene-2-
(4-methyl-3-pentenyl)-.
94
10BX
INI 79 55
67 -if
40
60
122 ΙιΙ'ΐί lil 80
105 1.1 .ι. '"I" 100
120
133
147 161
189
' I1' | ' I ' | ' I ' | ' I ' | ' I ' |
140
160
180
200
220
Appendix III. Ion Trap Mass Spectra
247
SANTALENE
CAS# 5 1 2 - 6 1 - 8 MF C15 H24 FW 204 CN T r i c y c l o [ 2 . 2 . l . 0 2 , 6 ] h e p t a n e , l,7-dimethyl-7-(4-iiiethyl-3-pentenyl)-, (-)SYNONYMS None known.
100/
41
DB5-1447 (9CI)
93
INI
79 55
107
6?
121 133
189
161
204 176 L i | ' H | ' I ' [' I ' I ' I ' | ' I ' | ' I ' | ' I ' |
fU ' Il | ' I 40 60
100
120
140
160
180
SANTALOL <[E],CIS,EPI-BETA-> CAS# 42495-69-2 MF C15 H24 O FW 220 CN 2-Penten-l-ol, 2-methyl-5-(2-methyl3-methylenebicyclo[2.2.1]hept-2-yl)-, [1R-[1.alpha.,2.beta.(Z),4.alpha.]]- (9CI) SYNONYMS None known.
200
220
DB5-2122
94
(D<^X INI
79
43 55
6?
II ,ιι lililí
40
60
107 122 ΠΤ
100
133
147 161 173
jua "H 1 I""1 | Ί 120
140
' I' 160
180
202
T~r
200
220
Part B. Appendices
248
SANTALOL <[Z],CIS,BETA-> CAS# 77-42-9 MF C15 H24 O FW 220 DB5-2155 CN 2-Penten-l-ol, 2-methyl-5-(2-methyl3-methylenebicyclo[2.2.l]hept-2-yl)-, [IS-[1.alpha.,2.alpha.(Z),4.alpha.]]- (9CI) SYNONYMS 2 - P e n t e n - l - o l , 2 - m e t h y l - 5 - ( 2 - m e t h y l 3-methylene-2-norbomyl)-. Santalol b.
94
<0tX INI 79
43 55 67
185 i?2
189 2Θ3 133 147 161 1 ι 'Ί ' τ ' ι ' ι ' Ί ' i ' i ' i 120 148 160 188 288 228
ii , illlil, , ι Ι
48
68
189
SANTALOL· <[Z],TRANS,BETA-> CAS# 37172-32-0 MF C15 H24 O FW 220 CN 2-Penten-l-ol, 2-methyl-5-(2-methyl3-methylenebicyclo[2.2.l]hept-2-yl)-, [1S-[1.alpha.,2.alpha.(E),4.alpha.]]- (9CI) SYNONYMS None known.
DB5-2199
94
1007.
INI
79
41
165 122
55 67 III , l, 11 111
48
68
1
88
ψ
147 161
189
I ' I ' I ' I ' I'' I ' I ' I ' I ' I ' I ' I ' I ' I
188 120 140 168 188 208
228
249
Appendix III. Ion Trap Mass Spectra SANTALOL
94
iw,
41
INI
79
185 121
55 67 133 147 159 '
40
60
180
120
■
140
1
173
ψ
L_
282 I
| ' I ' | ' I i I ' I ' I
160
188
200 228
SANTALOL ACETATE <[E],CIS,EPI-BETA-> CAS# 7 5 9 9 2 - 9 0 - 4 MF C17 H26 02 FW 262 DB5-2349 CN 2 - P e n t e n - l - o l , 2-methyl-5-(2-methyl-3-methylenebicyclo [2.2.1]hept-2-yl)~, acetate, [1.alpha.,2.beta.(Z),4.alpha.]-(+)(9CI) SYNONYMS None known.
100/. 43 0
94
INI
.0-CCH 3
79
67 53 58
105 119 ψ
Ul
.
159173 « 7 202
I ' I' I' I' I' I' I■ I' I' I■ I' I■ I'I' I' I'I'I' I' I' I' I'I' I'I
180
158
200
250
380
250
Part B. Appendices
SANTALOL ACETATE <[Z],CIS,BETA-> CAS# 77-43-0 MF CX7 H26 02 FW 262 DB5-2378 CN 2-Penten-l-ol, 2-methyl-5-(2-methyl-3-methylenebicyclo [2.2.1.]hept-2-yl)-, acetate, [IS-[1.alpha.,2.alpha.(Z),4.alpha.]]- (9CI) SYNONYMS Santalyl acetate (eis-.beta.-).
my,
94
43
INI 79 53
67
185121., 4 J i 147
mi
173187 202
I 'Τ' Π I ' | ' 1 ' P I ' I ' | ' I ' I ' I ' I ' | ' I ' I ' I ' I '
T T T T
58
158
280
250
300
SANTALOL ACETATE < [ Z ] » T R A N S , B E T A - >
CAS# 7 8 8 5 6 - 3 9 - 0 MF C17 H26 02 FW 262 DB5-2480 CN 2 - P e n t e n - l - o l , 2-methyl-5-(2-methyl-3-methylenebicyclo [2.2.1.]hept-2-yl)-, acetate, [1S-[1.alpha.,2.alpha.(E),4.alpha.]]- (9CI) SYNONYMS None known.
1607,43
94
0 II
0-CCH-,
79
53
67
Γ'Ί' 'Ί 50
105121134 I ■ | »4
100
y
159 187 202
I'l'l
150
I'M I' I'l'l'l'l'l'l'l'l'l
200
250
300
Appendix III. Ion Trap Mass Spectra
251
SANTALOL ACETATE
180·/ 43 0 0-CCH3
93
INI 79 55 67
185 121
187 262 174
133 , 159
I'T'El'n'l'nlVriVl'l'HMMMTMmM'l 288 388 188 158 258
59 SANTALONE
CAS# 59300-51-5 MF Cil H16 0 FW 164 DB5-0883 CN Ethanone, l-(2,3-dimethyltricyclo[2.2.1.02,6]hept-3-yl) · (9CI) SYNONYMS Tricyclo[2.2.1.02,6]heptane, ethanone deriv.
91 0
413 «
79 It 5
55 «) 7 2 1 48
i
1
,Ι,ιΙ
1 ' 1 60
,,,.1.1
11 ' ', 1 J
38
1
119
1 I ■ ■ 188 12¡8
11¡4 131 ■
1
■
|
148
■
1
1 1 1 168
1
1 188
252
Part B. Appendices
SANTENE CAS# 529-16-8 MF C9 H14 FW 122 DB5-0253 CN Bicyclo[2.2.1]hept-2-ene/ 2,3-dimethyl- (9CI) SYNONYMS 2-Norbornene, 2,3-dimethyl-.
79
34
INI
91 41 40
51
4
65
122
185
68
160
12Q
SANTOLINA TRIENE CAS# 2153-66-4 MF CIO H16 FW 136 DB5-0277 CN 1,4-Hexadiene, 3-ethenyl-2,5-dimethyl(9CI) SYNONYMS 1,4-Hexadiene, 2,5-dimethyl-3-vinyl-. Santolinatriene.
93
it-ox
79
41
121
67
INI
105
53
"T 40
60
Ί—
r
120
140
Appendix III. Ion Trap Mass Spectra
253
SCLAREOL CAS# 515-03-7 MF C20 H36 02 FW 308 DB5-3149 CN 1-Naphthalenepropanol, .alpha.-ethenyldecahydro2-hydroxy-.alpha.,2,5,5,8a-pentamethyl-, [1R-[1.alpha.(R*),2.beta.,4a.beta.,8a.alpha.]]- (9CI) SYNONYMS Labd-14-ene-8,13-diol, (13R).
{43
55 67
81 9.5
189 121
135149163
177 191
203 257 ¿ I 217 | 273 290 i |"'"i ι p p'| η ' n Ρ Ί ■'"[■ τ■4ι n >τ> ρ ι » ι * ι ■ ι j | ■ ι * ι » ι * ι ■ ( * ι ■ r 50 160 158 209 25Θ 300 SELINENE
108:/
93
41
79
105
67
133
55
INI
147
1
40
68
39
ri i
161 175
i ' i ' n | ' i ' | ' i 'ι
10Θ 129 140 169
204 I ' I I 'I
181
Part B. Appendices
254 SELINENE
CAS# 1 7 0 6 6 - 6 7 - 0 MF C15 H24 FW 204 DB5-1608 CN N a p h t h a l e n e , d e c a h y d r o - 4 a - m e t h y l - l - m e t h y l e n e 7-(l-methylethenyl)-, [4aR-(4a.alpha.,7.alpha.,8a.beta.)]· (9CI) SYNONYMS E u d e s m a - 4 ( 1 4 ) , 1 1 - d i e n e . Selina-4(14),11-diene.
100/.
41
INT
67
79
93
105
53 133 147 161 175 189
264
I ' | ' I ' I ' I ' I ' I ' I ' I
40
100
60
120 140 160 180
200
SESQOIPHELLANDRENE
CAS# 2 0 3 0 7 - 8 3 - 9 MF C15 H24 FW 204 DB5-1702 CN C y c l o h e x e n e , 3 - ( l , 5 - d i m e t h y l - 4 - h e x e n y l ) - 6 - m e t h y l e n e - , [S-(R*, S * ) ] (9CI) SYNONYMS 2 - H e p t e n e , 2 - m e t h y l - 6 - ( 4 - m e t h y l e n e 2-cyclohexen-l-yl)-, (l'R,6S)-(-)-.
IX 41
69 91
INI
77 105
55
161 120 133 I.
| ' I
40
60
I,
204 1 4 ?
| ' I ' I ,' ,ιΙ I ' ,I 'ΊI
100
I
, ill" I
I
I
I
I
I
120 140 160 180
I
I
I Ί
200
Appendix III. Ion Trap Mass Spectra
255
SKATOLE CAS# 83-34-1 MF C9 H9 N FW 131 DB5-1347 CN ÎH-Indole, 3-methyl (9CI) SYNONYMS Methylindole, 3-. Scatole. Methylindole, .beta. índole, 3-methyl.
130
100/
CÛ
\
INI.
51
41 •
i
40
·
1
'
1
60
'
103
77
65
nil, 1
'
1
A,
89
'
1
1
100
'
i
11
i
'
129
· 1
1
' 1
140
SPATHULENOL
CAS# 6 7 5 0 - 6 0 - 3 MF C15 H24 O FW 220 DB5-1825 CN l H - C y c l o p r o p [ e ] a z u l e n - 7 - o l , d e c a h y d r o 1,1,7-trimethyl-4-methylene-, [laR-(la.alpha.,4a.alpha.,7.beta.,7a.beta.,7b.alpha.)]· (9CI) SYNONYMS E s p a t u l e n o l .
100/
43
91
INI
79 55
Im 40
67
105 119 131 147 159
J 60
205
100
' i ' I ' '
120
140
177 187 _i
160
I ' I ' I ' I ' I
180
200
220
256
Part B. Appendices
TAGETONE
67
95 INI
41 1Q9 152 79
53 ι
40
-ll.il'
L
60
I
i "|" '
I
115
137
I ' i I 'I' I 12Θ 140 160
100
TAGETONE
67
1907,
95
INI
5157 40
kflL* 60
81
T1-^
109 1
.« 137 123' I 'I I 152 I'| 'Γ' I 120 1 4 0 160
257
Appendix III. Ion Trap Mass Spectra
TERPINENE
íeex
93 121 77
INI
13 41
51
165
65 Jli
48
68
80
i
'I
120
108
140
TERPINENE
93
INI
77
136
41 51
185
65 68
88
K-±
121 J
128
uM
140
Part B. Appendices
258
TERPINENYL ACETATE <4-> CAS# 4821-04-9 MF C12 H20 02 FW 196 DB5-0627 CN 3-Cyclohexen-l-ol, 4-methyl-l-(l-methylethyl)-, acetate (9CI) SYNONYMS Menth-l-en-4-ol, acetate, p-. Terpinen-4-ol acetate, 1-.
93
16G/.
43 INI 121
79
136
55 10b 1 III , H liliΚΛ +-H I '"I
LJUffiL
40
60
180
154
' I ' | ' I ' | ' I ' |
120 140 160 180
200
TERPINENYL ACETATE
CAS# 8 0 - 2 6 - 2 MF C12 H20 02 FW 196 DB5-1264 CN 3 - C y c l o h e x e n e - l - m e t h a n o l , .alpha.,.alpha.,4-trimethyl-, acetate (9CI) SYNONYMS M e n t h - l - e n - 8 - o l , a c e t a t e , p - .
1ΘΘΖ 4 3
121
93
INT
«
79
53 ,
40
136 105
n i n ' \ ' H | ' Ί ' 4, | ' i "i ! i ' | ' i ' | ' i ' | "''■■''
'■'"■
60
LÜ
80
100 120 140 160 180 200
Appendix III. Ion Trap Mass Spectra
259
TERPINEOL <[E]-BETA-> CAS# 7299-40-3 MF CIO H18 O FW 154 DB5-0736 CN Cyclohexanol, 1-methyl-4-(1-methylethenyl)-, trans- (9CI) SYNONYMS Menth-8-en-l-ol, stereoisomer, p-. Terpineol (cis-beta-) (eis is relative to methyl vs. methylmethylethenyl groups).
< 43
INI 55
71 67
93 79
Jji 68
48
I?? 121
13
' ' i ■ i · | ' i ' | ' i '
169
128
I
148 168
TERPINEOL <[Z]-BETA-> CAS# 7 2 9 9 - 4 1 - 4 MF CÍO H18 O FW 154 DB5-0783 CN C y c l o h e x a n o l , l - m e t h y l - 4 - ( 1 - m e t h y l e t h e n y l ) , e i s (9CI) SYNONYMS M e n t h - 8 - e n - l - o l , p - . Terpineol (trans-beta-) (trans i s r e l a t i v e t o methyl v s . m e t h y l - m e t h y l e t h e n y l g r o u p s ) .
i 43 =
71 55 T
67
93
69
187
79
i |lili|iil,...|JI|l.,lil 48
OH
89
I
| '"'I'
121
136
jdJJL,
' I ' I ' I
128
149
' I ' I
168
260
Part B. Appendices
TERPINEOL
188·/.
43
81
INI 55
1 0 ? 1 2 1 1 36
9.3
67
111 48
68
m
τ-Τ
188
125
T""^
128
I ' ι 'I 148 168
TERPINEOL < 4 - >
CAS# 562-74-3 MF CÍO H18 O FW 154 DB5-0820 CN 3-Cyclohexen-l-ol, 4-methyl-l-(l-methylethyl)- (9CI) SYNONYMS Menth-l-en-4-ol, p-. Carvomenthenol, 4-. Terpinen-4-ol. Terpinen-4-ol, 1-. Methyl-l-isopropyl-3-cyclohexen-l-ol, 4-.
188-/
43
71
93 INI 55 67
81 77 ,86 98 188
125 128
136 148
154 168
261
Appendix III. Ion Trap Mass Spectra TERPINEOL
CAS# 9 8 - 5 5 - 5 MF CIO H18 O FW 154 DB5-0852 CN 3 - C y c l o h e x e n e - l - m e t h a n o l , . a l p h a . , . a l p h a . ,4-trimethyl(9CI) SYNONYMS Menth-l-en-8-ol, p-. (4-Methyl-3-cyclohexenyl)-2-propanol, 2-.
59
m 43
81
INI
93
121
67 55
71
136
107
lilLu.
48
60
1Θ0
80
120
140
160
TERPINOLENE CAS# 586-62-9 MF CIO H16 FW 136 DB5-0608 CN Cyclohexene, l-methyl-4-(l-methylethylidene)- (9CI) SYNONYMS Mentha-l,4(8)-diene, p-. Isopropylidene1-methylcyclohexene, 4-. Isoterpinene.
93 121
136
79
INI
105 51 T 40
67 132
M lili
60
11
180
120
140
Part B. Appendices
262
TETRACOSANE
C24 H50
FW 338
DB5-3462
K 57 CH3(CH2)22CH3
71 INI
85
97111 125
ixm.
U ■ ΡΊ L·,| ' P I ' I ' I ' |'l' I ' I Ί ' | ' I ' I ' I ' I ' | ' I ' I ' I Ί ' | P | H 'I 50
100
150
TETRADECANE
10BZ
200
C14 H30
250
300
FW 198
DB5-1398
57
43
CH 3 (CH 2 ), 2 CHj
71
INI
85
^—j·
I ■ i■I■i'Γ
40
£0
9.9 1 1 1 126 1
'' Γ
80 100
| ' I ' | ' I ' I ' I ' | ' I'
120
140 160 180 2
Appendix III. Ion Trap Mass Spectra
263
TETRADECANOL
m/. 4i CH3(CH2)130H
55
69
INI
83 97
, ' ' I ' ' '"| ' I ' | ' I ' | ' I ' | ' I ' | ' I ' | ' I ' I 16Θ 120 140 160 180 200 220 40 60 TETRADECENE
K t H 2 OCH(CH 2 ) n CH 3
55 69
INI
83
97 111 125 138
I ' I ' I ' I ' I ' I i' I ' I ' I ' i ' I · I ' I ■ i ■ I ' I ' I
49
60
89
109 120 149 160 189
290
264
Part B. Appendices
TETRAHYDRO LINALOOL CAS# 78-69-3 MF CIO H22 O FW 158 DB5-0632 CN 3-Octanol, 3,7-dimethyl- (9CI) SYNONYMS 2,6-Dimethyl-6-octanol. Linalool tetrahydride.
73
69 INI 43 55 85 fUi
129
95 163
140
120
160
THÜJENE
91
m·/, 77 INI 41 51
65
I, Ulli ...I 48 60
73
185 100
115 i?l
120
136 140
(9CI)
265
Appendix III. Ion Trap Mass Spectra
THUJONE
Isothujone, (-)-.
mv.
Isothujone, (-)-3-.
Thujone, trans-.
67 41 .1
95
INI
189 55
T-p-T-
T—Γ
69
40
123
135
120
140
152 160
THUJONE
168/
67
4.
95 81 INI 55
40
+601
109
73
135 T-T
80
120
152 I 'i' I
140
160
266
Part B. Appendices
THUJOPSENE CAS# 470-40-6 MF C15 H24 FW 204 DB5-1467 CN Cyclopropa[d]naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, [las-(la.alpha.,4a.beta.,8aR*)]- (9CI) SYNONYMS Sesquichamene. Widdrene. Thujopsene, cis-(-)-
IW.
119 105
41
91 79
INI 55 69 128 48
68
168
147
Y ITS Ψ T
1 ' I I 'I
T 120 148 168 188
288
THYMOHYDRO QUINONE
CAS# 2 2 1 7 - 6 0 - 9 MF CÍO H14 02 FW 166 DB5-1770 (9CI) CN 1 , 4 - B e n z e n e d i o l , 2 - m e t h y l - 5 - ( l - m e t h y l e t h y l ) SYNONYMS C y m e n e - 2 , 5 - d i o l , p - . Hydrothymoquinone. Thymoquinol. Methyl-5-isopropylhydroquinone, 2-. Isopropyl-5-methylhydroquinone, 2-. Dihydroxy-p-cymene, 2,5-.
151
my,
INI 166
95
43
67
53
77 73
48
68
91
185
ι ' I ' i I 88 188
123 133 i—t—i—i
128
i—r
148
168
Appendix III. Ion Trap Mass Spectra
267
THYMOL CAS# 89-83-8 MF CIO H14 O FW 150 DB5-1113 CN Phenol, 5-methyl-2-(l-methylethyl)- (9CI) SYNONYMS Cymen-3-ol, p-. Hydroxy-p-cymene, 3-. Thyme camphor. Hydroxy-l-isopropyl-4-methylbenzene, 2Methyl-6-isopropylphenol, 3-, Isopropyl-5-methylphenol, Methyl-2-Isopropylphenol, 5-. Thymol, m-. Isopropy-3-methylphenol, 6-. Isopropyl-m-cresol, 6-.
135
INI 91 5,1
41
65 i
40
77
bJbi ' i r
£0
80
15Θ
107liS -Ui-
' i ' i
100
121
' n
'i
' i ' i ' i
120
140 160
THYMOL ACETATE CAS# 528-79-0 MF C12 H16 02 FW 192 DB5-1278 CN Phenol, 5-methyl-2-(l-methylethyl)-, acetate (9CI) SYNONYMS None known.
135
INI 43
150 51 65
77
1
1
40
91
1 i ■■H ' Ί I "' I"14 ' ' I
60
80
115
la
120
I " '
140
l
I
l
160
192 180 290
268
Part B. Appendices
THYMOL METHYL ETHER
CAS# 1 0 7 6 - 5 6 - 8 MF C i l H16 O FW 164 DB5-0968 CN B e n z e n e , 2 - m e t h o x y - 4 - m e t h y l - l - ( l - m e t h y l e t h y l ) (9CI) SYNONYMS A n i s o l e , 2 - i s o p r o p y l - 5 - m e t h y l - . Thymyl m e t h y l ether. Methyl thymyl e t h e r . Methoxy-p-cymene, 3 - . Isopropy1-3-methoxytoluene, 4-. Isopropyl-5-methylanisole, 2-. Methylthymol, 0 - . Methyl thymol e t h e r . Isopropyl-2-methoxy-4-methylbenzene, 1-.
149
100'/
INI
91
41 51 A.
49
65 1
ll 69 |
«
117
77
105
73
164 134
jk.
I ''""| ' T " 1 I ' " 1 ' I '""Ι' ' I"" 1 I ' " ' I ' I "' I
Il h , I ,i
89
199
129
149 169
THYMOQUINONE CAS# 490-91-5 MF CÍO H12 02 FW 164 DB5-1003 CN 2,5-Cyclohexadiene-l-,4-dione, 2-methyl-5-(l-methylethyl) · (9CI) SYNONYMS Mentha-3,6-diene-2,5-dione, p-. Cymene-2,5-dione, p-. Isopropyl-5-methylbenzoquinone, 2-. Methyl-5-isopropyl-l,4-benzoquinone, 2-.
100/
93 121 164 136 149
INI 67
198 115 1
69
' I' i
199
129
131
τ"Η
149
169
269
Appendix III. Ion Trap Mass Spectra TORREYOL
CAS# 1 9 4 3 5 - 9 7 - 3 MF C15 H26 O FW 222 DB5-1984 CN 1 - N a p h t h a l e n o l , 1,2,3,4,4a,7,8,8a-octahydro1,6-dimethyl-4-(1-methylethyl)-, [1R-(1.alpha.,4.beta.,4a.beta.,8a.beta.)](9CI) SYNONYMS C a d i n - 4 - e n - 1 0 - o l , l . b e t a . - . Cedreanol, ( - ) - . Cadinol, . d e l t a . - . Amorphan-3-en-9-ol.
im 43
161
INI 79
93
1Θ5
55 6.7
204
133 i i In 49
60
190
128
I ' | ' I ' I ' I ' I ' I ' I ' I
140
160
180
200 220
TOTAROL
CAS# 511-15-9 MF C20 H30 O FW 286 DB5-3253 CN 2-Phenanthrenol, 4b,5,6,7,8,8a,9,10-octahydro4b,8,8-trimethyl-l-(l-methylethyl)-, (4bS-trans)(9CI) SYNONYMS P o d o c a r p a - 8 , l l , 1 3 - t r i e n - 1 3 - o l , 1 4 - i s o p r o p y l - .
271
INI
1?5189
201
69 55 V « 1051
50
5 bhj
T ' T i |'"Ι'"Τ
100
145159 yi"i .y 150
I ' I' I ' I'I
215 229 1
286 243
I'I1 I'I'I'I' 1
200
250
»'"'I 300
Part B. Appendices
270
TRICOSANE
C23 H48
FW 324
DB5-3292
100Z 57 CH3(CH2)21CH3
71 INI
85
97
Ü
111
125141154
1
fini ' IIf' Ti i*f 'I ' I' | ' I ' I ' I ' I ' | ' I ' I ' I ' I ' | ' I ' I ' I ' I ' | ' I ' I ' I i ' I 'Ί ' T ' Π
58
löö
150
200
TRICYCLENE
CAS# 5 0 8 - 3 2 - 7 MF CÍO H16 CN T r i c y c l o [ 2 . 2 . 1 . 0 2 , 6 ] h e p t a n e , SYNONYMS C y c l e n e .
388
258
FW 136 DB5-0301 1,7,7-trimethyl(9CI)
93
mv.
INI
77 41 67
51
185
4-1-
48
68
188
121
136
l 'T ' I " I
128
148
271
Appendix HI. Ion Trap Mass Spectra TRIDECANE
MY,
1Λ
1 43
C13 H28
FW 184
DB5-1140
57 CHj(CH2)„CH3
71
INI
85
48
I
68
TRIDECANOL
98
' "Hi, '|
188
,'
112 11 Γ
'
|
'
128
I '
C13 H28 O
|
'
148
FW 200
I '
|
'
I '
| '
168 188
DB5-1822
188'/ 41
55
CHj(CH2),20H
69 83
INI
97
111
ΙμΛ
i ■ ■ ■ i■
48
68
iI
188
' Γ ' I' I' | ' I'|
I '|'I'I'I'I' I
128 148 168 188 288 228
Part B. Appendices
272
TRIDECENE
1007
41 H2C=CH(CH2)10CH3
55 INI.
69 83 97
\
Uγ+^ LiÜu
40
1
f-rf
1 '
60
■f-pf
1
il
i
1 ' 1 ' 1 ' ι ' ι ' ι'
190
120
140
I ' «' I ' ' ' I
m
180
UMBELLULONE CAS# 24545-81-1 MF CIO H14 O FW 150 CN B i c y c l o [ 3 . 1 . 0 ] h e x - 3 - e n - 2 - o n e , 4 - m e t h y l - l (1-methylethyl)(9CI) SYNONYMS T h u j e n - 2 - o n e , 3 - .
200
DB5-0804
108
1007.
91
INT
79
41 51
65
150
122 M
40
i
60
80
100
120
140
160
Appendix III. Ion Trap Mass Spectra
UNDECANE
273
FW 1 5 6
Cil H24
DB5-0636
57
100'/
CH3(CH2)9CH3
41
INT
71 85 I
40
J. I "i" |
60
| M
>
T '
M
| '
80
97
I ' I
'
180
112
I '
| '
128
I ' | ' I
140
' |
160
UNDECANOL
mv. 41 CHj(CH2)100H
55 69
INI
83
49
68
97
' I' '
1Θ9
—J—, P-M-
128
14G
160
18Θ
274
Part B. Appendices
VALENCENE CAS# 4630-07-3 MF C15 H24 FW 204 DB5-1624 CN Naphthalene, l,2,3,5,6,7,8,8a-octahydro1,8a-dimethyl-7-(1-methylethenyl)-, [1R-(1.alpha.,7.beta.,8a.alpha.)] (9CI) SYNONYMS Eremophila-l(lO),11-diene, 4.beta.H,5.alpha.-.
91
41
105
79
119 13
67
INT
284
55
40
161
147
bö
B0
175
189
100 120 140 169 180 200
220
VANILLIN CAS# 121-33-5 MF C8 H8 03 FW 152 DB5-1375 CN Benzaldehyde, 4-hydroxy-3-methoxy- (9CI) SYNONYMS Hydroxy-3-methoxybenzaldehyde, 4-. Vanillic aldehyde. Vanillaldehyde. Lioxin. Hydroxy-mmethoxybenzaldehyde, p-. Methoxy-4-formylphenol, 2-. Hydroxy-5-methoxybenzaldehyde, 4-. Formyl-2-methoxyphenol, 4-. Hydroxy-m-anisaldehyde, 4-.
1607,
151 0CH 3
INI
81 53 41
109 123
65 77 60
93
137 120
140
160
Appendix III. Ion Trap Mass Spectra
275
VANILLIN
my,
17 ,0CH2CH3
INI 166 53 43
81 63
92
..hl
40
169
60
160
119 120
148
I
' | '
168
I
ISO
VANILLIN
152
188/.
53
INI
1Θ6 81 63 76
41 60
121
92 180
12Θ
136 I
' I ·I
140
160
Part B. Appendices
276
VERBENOL
m/, 4i
79
94
59 «
INI
1Θ9
55
49
60
137
Γ-1,
128
140
168
VERBENOL
K 4.
67 55
81
91 109
59 j-μ.
40
60
u
1.9
123 137 4-T-H
120
14Θ
160
277
Appendix III. Ion Trap Mass Spectra
VERBENONE CAS# 80-57-9 MF CIO H14 0 FW 150 DB5-0894 CN Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethy1- (9CI) SYNONYMS Pinen-4-one, 2-.
91
107
79 13
41
INI
55
67
150 122
60
80
100
120
140
160
VERBENYL ACETATE
K 43
119 INI
91
5? 67 40
60
109
77
134 |' I ' | ' I ' I ' I ' I
100
120 140 160 180
200
278
Part B. Appendices
VERBENYL ACETATE
m·/, 43
119 O-CCHj
91
INI
51 65
77
109
134
ill III! ,11 I ' ' '
60
I "' | ' I ' I ' I ' | ' I ' |
128
80
140
160
180
200
VIRIDIFLORENE CAS# 21747-46-6 MF C15 H24 FW 204 DB5-1628 CN lH-Cycloprop[e]azulene, la,2,3,5,6,7,7a,7b-octahydro1,1,4,7-tetramethyl-, [laR-(la.alpha.,7.alpha., 7a.beta.,7b.alpha.)]- (9CI) SYNONYMS Ledene.
105
100/
93 161
79 INI
133
67
189 147
55
175
204
U 40
100
120 140 160 180 200
220
Appendix III. Ion Trap Mass Spectra
279
VIRIDIFLOROL CAS# 552-02-3 MF C15 H26 O FW 222 DB5-1859 CN lH-Cycloprop[e]azulen-4-ol, decahydro-1,1,4,7tetramethyl-, [laR-(la.alpha.,4.beta.,4a.beta., 7.alpha.,7a.beta.,7b.alpha.)]- (9CI) SYNONYMS Himbaccol.
285 43 95
INI
189 149
81 67
161
121
189
35
55
175 Il .1 III. h. 1I Π i""'""| 'τ '"Γ π"| u i' ' " Π ι ' I ' ι ' | ι 'Ί Ί ' , 228 48 60 89 ICO 120 140 160 180 200 WIDDROL CAS# 6 8 9 2 - 8 0 - 4 MF C15 Η26 O FW 222 DB5-1878 CN l H - B e n z o c y c l o h e p t e n - 7 - o l , 2 , 3 , 4 , 4 a , 5 , 6 , 7 , 8-octahydro-l,1,4a,7-tetramethyl-, (4aS-cis)(9CI) SYNONYMS None known.
V, 43
95
55
40
60
151
109
67 81
t rn
100
12 135
164 120
140
160
191
287 222
I ' I ' Γ' I ' I ' I ' I
180
200 220
280
Part B. Appendices
YLANGENE
105
41
119
91
INI
161
79 55 6.7
133 128 147 1
40
100
60
i ' i ' i
189 204 I
I I I
I Ί I
120 140 160 180 200
220
ZINGIBERENE
119
160·/
41
93
INI
55
40
U 60
69
ii_
77 105 133
161
204
| ' "^Ί ' " Ί ' ' I ' · ¡ ' I ' | ' I ' | ' I ' | ' I
100
120 140 160 180
200