Aromatic aa-related
|
Benzaldehyde
|
MS, KI, Std
|
960
|
16.7
|
4.4
|
461.2
|
199.1
|
72.6
|
11.2
|
0.2
|
223.3
|
242.7
|
49.7
|
|
Benzenacetaldehyde
|
MS, KI, Std
|
1042
|
0.4
|
0.3
|
18.9
|
30.2
|
9.9
|
0.3
|
n.d.
|
18.1
|
13.1
|
3.8
|
|
Benzoic acid
|
MS, KI
|
1164
|
1.1
|
0.3
|
69.5
|
46.4
|
39.7
|
1.0
|
0.1
|
35.3
|
49.6
|
34.8
|
|
4-vinylphenol
|
MS, KI
|
1219
|
n.d.
|
0.1
|
21.1
|
16.7
|
14.8
|
n.d.
|
n.d.
|
11.8
|
29.3
|
19.8
|
|
Chavicol
|
MS, KI
|
1253
|
n.d.
|
n.d.
|
0.7
|
6.7
|
40.0
|
n.d.
|
n.d.
|
n.d.
|
7.6
|
10.5
|
|
Eugenol
|
MS, KI, Std
|
1358
|
n.d.
|
n.d.
|
12.6
|
85.6
|
158.4
|
n.d.
|
n.d.
|
6.4
|
71.0
|
68.4
|
|
Vanillin
|
MS, KI, Std
|
1394
|
0.2
|
n.d.
|
10.5
|
13.6
|
21.5
|
1.4
|
n.d.
|
11.1
|
16.5
|
13.7
|
Branched chain aa-related
|
Iso valeric acid
|
MS, KI
|
828
|
n.d.
|
n.d.
|
115.2
|
93.3
|
71.9
|
n.d.
|
n.d.
|
110.1
|
77.4
|
28.4
|
Fatty acid-related
|
2-hexen-1-ol-E
|
MS, KI
|
854
|
0.8
|
0.1
|
123.7
|
29.7
|
8.2
|
0.5
|
10.0
|
82.3
|
31.8
|
12.7
|
|
3-hexen-1-ol-acetate-Z
|
MS, KI
|
1005
|
n.d.
|
n.d.
|
7.7
|
11.0
|
9.7
|
n.d.
|
3.3
|
4.6
|
10.0
|
7.8
|
|
2-hexen-1-ol acetate-E
|
MS, KI
|
1015
|
n.d.
|
n.d.
|
5.2
|
31.7
|
9.7
|
n.d.
|
0.3
|
n.d.
|
22.8
|
n.d.
|
|
Dodecane
|
MS, KI
|
1189
|
n.d.
|
n.d.
|
25.2
|
41.7
|
28.6
|
n.d.
|
0.3
|
27.6
|
53.1
|
26.0
|
|
Dodecanoic acid
|
MS, KI
|
1556
|
n.d.
|
n.d.
|
41.6
|
195.0
|
162.8
|
n.d.
|
n.d.
|
8.7
|
24.5
|
19.0
|
|
Tetradecanoic acid
|
MS, KI
|
1758
|
n.d.
|
n.d.
|
22.6
|
42.0
|
46.2
|
n.d.
|
n.d.
|
9.1
|
29.8
|
10.0
|
|
Unknown Fatty acid-rel.-1
| |
1957
|
0.4
|
0.4
|
286.7
|
441.3
|
451.0
|
0.5
|
0.1
|
214.6
|
397.2
|
238.6
|
|
Unknown Fatty acid-rel.-2
| |
2103
|
0.3
|
0.1
|
69.6
|
39.5
|
3.1
|
0.2
|
0.2
|
100.8
|
102.0
|
14.3
|
|
Methyl linoleate
|
MS, KI
|
2127
|
0.3
|
0.4
|
125.3
|
160.8
|
206.8
|
0.6
|
0.1
|
123.8
|
209.5
|
161.6
|
Furan-related
|
2.5-Furandione
|
MS, KI
|
833
|
3.2
|
12.2
|
2007.3
|
2195.3
|
3009.0
|
3.3
|
n.d.
|
1668.4
|
3930.2
|
2313.2
|
|
3-methyl-2.5-furandione (put.)
|
MS
|
941
|
0.1
|
0.2
|
389.9
|
387.9
|
197.1
|
0.1
|
0.1
|
438.9
|
940.4
|
230.2
|
|
dihydro-2.5-furandione (put.)
|
MS
|
1022
|
0.4
|
0.4
|
144.9
|
210.7
|
278.8
|
0.3
|
n.d.
|
131.9
|
208.4
|
278.9
|
|
3.4-dimethyl-2.5-furandione (put.)
|
MS
|
1038
|
n.d.
|
n.d.
|
13.4
|
11.4
|
4.6
|
n.d.
|
n.d.
|
17.2
|
47.3
|
41.6
|
|
Unknown Furan-related
| |
1110
|
n.d.
|
n.d.
|
19.6
|
25.8
|
18.8
|
n.d.
|
n.d.
|
8.8
|
20.4
|
12.6
|
Lactones
|
γ-hexalactone
|
MS, KI
|
1043
|
n.d.
|
n.d.
|
16.5
|
31.2
|
119.5
|
n.d.
|
0.1
|
4.0
|
12.7
|
81.5
|
|
δ-deca-2.4-dienolactone (put.)
|
MS
|
1453
|
n.d.
|
n.d.
|
2.6
|
2.1
|
27.8
|
n.d.
|
6.1
|
n.d.
|
n.d.
|
5.2
|
|
δ -decalactone
|
MS, KI
|
1493
|
n.d.
|
n.d.
|
10.7
|
1.8
|
91.0
|
n.d.
|
n.d.
|
n.d.
|
n.d.
|
17.3
|
Monoterpenes
|
Linalool
|
MS, KI. Std
|
1090
|
n.d.
|
n.d.
|
7.2
|
14.9
|
101.8
|
n.d.
|
n.d.
|
n.d.
|
n.d.
|
21.8
|
|
Carvone
|
MS, KI
|
1244
|
n.d.
|
n.d.
|
n.d.
|
3.0
|
n.d.
|
n.d.
|
0.1
|
1.1
|
n.d.
|
n.d.
|
|
8-Hydroxylinalool
|
MS, KI
|
1336
|
n.d.
|
n.d.
|
n.d.
|
n.d.
|
n.d.
|
n.d.
|
n.d.
|
n.d.
|
n.d.
|
n.d.
|
Norisoprenoids
|
3-hydroxy-β-damascone (put.)
|
MS
|
1618
|
n.d.
|
n.d.
|
24.8
|
65.7
|
116.8
|
n.d.
|
n.d.
|
69.9
|
221.8
|
258.0
|
|
Unknown norisoprenoid-1
| |
1658
|
n.d.
|
n.d.
|
1.0
|
11.5
|
31.3
|
n.d.
|
1.3
|
15.0
|
48.0
|
83.1
|
|
3-hydroxy-5.6-epoxy-β-ionone
|
MS, KI
|
1683
|
0.1
|
n.d.
|
14.1
|
12.1
|
18.6
|
n.d.
|
n.d.
|
27.1
|
52.3
|
66.1
|
|
4-hydroxy-3.5.6-trimethyl-4-(3-oxo-1-butenyl)-2-cyclohexen-1-one. (put.)
|
MS
|
1785
|
0.1
|
n.d.
|
43.4
|
60.4
|
144.8
|
0.1
|
n.d.
|
213.4
|
259.5
|
410.2
|
|
Unknown norisoprenoid-2
| |
2220
|
n.d.
|
0.1
|
183.9
|
211.7
|
221.4
|
n.d.
|
0.3
|
112.3
|
183.0
|
87.1
|
|
Unknown norisoprenoid-3
| |
2244
|
n.d.
|
0.1
|
248.1
|
282.1
|
271.3
|
n.d.
|
0.1
|
157.8
|
258.9
|
125.2
|
Others
|
1H-pyrazole (put.)
|
MS
|
1036
|
n.d.
|
n.d.
|
110.7
|
120.5
|
74.3
|
n.d.
|
0.3
|
133.4
|
284.9
|
60.6
|
|
Pentanoic acid-4-oxo (put.)
|
MS
|
1143
|
n.d.
|
0.1
|
28.7
|
18.8
|
12.2
|
n.d.
|
n.d.
|
23.8
|
38.0
|
9.8
|
|
Salicylic acid (put.)
|
MS
|
1294
|
0.3
|
n.d.
|
74.6
|
98.0
|
74.5
|
0.2
|
n.d.
|
82.5
|
120.8
|
50.6
|
|
2-propanoic acid 3-phenyl-E (put.)
|
MS
|
1622
|
2.0
|
2.3
|
457.1
|
362.7
|
263.5
|
1.3
|
n.d.
|
366.7
|
463.0
|
124.5
|
|
Unknown-1
| |
1829
|
0.1
|
0.2
|
118.0
|
57.0
|
7.5
|
0.2
|
0.1
|
120.6
|
122.0
|
6.5
|
|
Unknown-2
| |
1906
|
n.d.
|
0.1
|
120.4
|
232.5
|
323.4
|
n.d.
|
0.1
|
99.5
|
243.0
|
179.5
|
|
Unknown-3
| |
1894
|
0.6
|
0.5
|
212.1
|
287.1
|
236.2
|
0.5
|
0.1
|
178.9
|
337.1
|
94.5
|