Table S2.
# | Sample | Base Peak | KI | KI Based ID | Mass Spectra Based ID | |||
---|---|---|---|---|---|---|---|---|
RT (min) | Nearest KI | Lucero et al. [37] | NIST | MassBase | ||||
1 | F6_2 | 93 | 6.1863 | 994 | 993/994 | beta-myrcene/6-methyl-5-hepten-2-ol | b-myrcene | b-myrcene |
2 | T1_1 | 104 | 6.5874 | 1008 | 1007 | α-phellandrene | - | - |
3 | T1_2 | 104 | 6.5909 | 1008 | 1007 | α-phellandrene | - | - |
4 | M1_1 | 91 | 6.7685 | 1016 | 1017 | α-terpinene | Benzene, tert-butyl- | 4-methylacetophenone |
5 | F3_3 | 79 | 6.9501 | 1023 | 1024 | r-cymene | - | - |
6 | M1_2 | 79 | 6.9532 | 1023 | 1024 | r-cymene | - | - |
7 | M1_3 | 91 | 7.017 | 1026 | 1025 | p-cymene | carbonic acid | 1-phenylpropan-2-one |
8 | M2_2 | 91 | 7.021 | 1026 | 1025 | p-cymene | - | protopine |
9 | F3_2 | 91 | 7.0387 | 1027 | 1025 | p-cymene | - | N-Methyl-Npropagylbenzylamine |
10 | T2_1 | 57 | 8.0381 | 1063 | 1062 | y-terpinene | - | - |
11 | M2_2 | 132 | 8.8894 | 1089 | 1089 | p-mentha-2,4(8)diene | - | - |
12 | T2_1 | 117 | 9.5127 | 1110 | 1099 | linalool | - | - |
13 | F4_3 | 117 | 9.8874 | 1124 | 1123 | chrysanthenone | - | - |
14 | M1_3 | 117 | 9.9855 | 1128 | 1127 | α-campholenal | - | - |
15 | M2_2 | 91 | 10.2042 | 1136 | 1127 | α-campholenal | - | - |
16 | F2_2 | 91 | 10.2132 | 1136 | 1127 | α-campholenal | - | Dimethirimol |
17 | T2_1 | 119 | 10.4565 | 1145 | 1145 | camphor | - | Benzimidazole |
18 | M1_1 | 68 | 10.8826 | 1160 | 1158 | isobomeol | - | - |
19 | F7_3 | 68 | 10.8845 | 1160 | 1158 | isobomeol | - | - |
20 | T2_1 | 68 | 10.8866 | 1160 | 1158 | isobomeol | - | - |
21 | F3_3 | 68 | 10.8873 | 1160 | 1158 | isobomeol | - | - |
22 | F4_1 | 117 | 11.3242 | 1174 | 1171 | ethyl-benzoate | - | - |
23 | F4_1 | 50 | 11.5177 | 1180 | 1180 | m-cymen-8-ol | - | - |
24 | T2_2 | 127 | 11.5317 | 1180 | 1180 | m-cymen-8-ol | - | - |
25 | T2_3 | 134 | 11.7619 | 1188 | 1187 | p-cymen-8-ol | - | - |
26 | M2_2 | 105 | 12.0654 | 1197 | 1196 | methylchavicol | - | 3-cyanopyridine |
27 | F3_2 | 57 | 12.1827 | 1200 | 1203 | n-decanal | 3-Hexanone | - |
28 | F7_3 | 113 | 12.3674 | 1207 | 1207 | verbenone | - | - |
29 | M1_2 | 113 | 12.3831 | 1208 | 1207 | verbenone | - | - |
30 | T1_3 | 91 | 12.3874 | 1208 | 1207 | verbenone | - | - |
31 | M2_2 | 93 | 12.6294 | 1217 | 1217 | trans-carveol | - | - |
32 | M1_2 | 69 | 12.7588 | 1222 | 1219 | trans-carveol | - | - |
33 | M1_1 | 55 | 12.8397 | 1225 | 1229 | nerol | - | - |
34 | F7_3 | 67 | 13.1203 | 1236 | 1236 | thymol methyl ether | - | - |
35 | M1_1 | 79 | 13.1266 | 1236 | 1236 | thymol methyl ether | - | - |
36 | F5_2 | 93 | 13.127 | 1236 | 1236 | thymol methyl ether | - | Beta-pinene; y-eudesmol |
37 | M2_2 | 93 | 13.32 | 1243 | 1243 | carvone | - | - |
38 | T1_1 | 93 | 13.327 | 1243 | 1243 | carvone | 2-chloropropionyl chloride | - |
39 | T2_1 | 93 | 13.3305 | 1243 | 1243 | carvone | - | - |
40 *(Br) | F6_2 | 69 | 13.6916 | 1256 | 1256 | geraniol | - | - |
41 | M1_1 | 91 | 13.6953 | 1256 | 1256 | geraniol | - | |
42 | F2_1 | 69 | 13.6967 | 1256 | 1256 | geraniol | - | |
43 | F5_1 | 69 | 13.6975 | 1256 | 1256 | geraniol | - | - |
44 | M2_1 | 91 | 13.9837 | 1266 | 1263 | (E)-2-decenal | - | N-Methyl-Npropagylbenzylamine |
45 | F7_3 | 119 | 14.131 | 1271 | 1271 | geranial | - | - |
46 | F2_3 | 119 | 14.1354 | 1271 | 1271 | geranial | - | - |
47 | F3_2 | 69 | 14.4252 | 1281 | 1282 | a-terpinen-7-al | - | - |
48 | M2_3 | 69 | 14.4368 | 1281 | 1282 | a-terpinen-7-al | - | - |
49 | F5_1 | 91 | 14.6745 | 1289 | 1289 | p-cymen-7-ol | - | - |
50 | T2_1 | 91 | 14.68 | 1289 | 1289 | p-cymen-7-ol | - | - |
51 | F6_3 | 149 | 14.9157 | 1297 | 1297 | perilla alcohol | - | Benzoylcholine |
52 * (Cl) | F6_3 | 131 | 15.0641 | 1302 | 1302 | trans-ascaridole | - | 2-chloro-1-phenyl-2-butene |
53 | F6_1 | 166 | 15.3344 | 1313 | 1313 | 2E,4E-decadienal | - | 2-chloro-1-phenyl-2-butene |
54 | F6_3 | 81 | 15.5368 | 1320 | 1313 | 2E,4E-decadienal | - | - |
55 | M2_2 | 81 | 15.5381 | 1321 | 1313 | 2E,4E-decadienal | - | - |
56 | T1_2 | 81 | 15.5481 | 1321 | 1313 | 2E,4E-decadienal | - | - |
57 | M2_2 | 67 | 15.6269 | 1324 | 1313 | 2E,4E-decadienal | - | 1-Adamantanamine |
58 | M1_2 | 67 | 15.6354 | 1324 | 1313 | 2E,4E-decadienal | - | - |
59 | F3_1 | 57 | 15.7447 | 1329 | 1339 | d-elemene | - | - |
60 | F2_1 | 57 | 15.7649 | 1329 | 1339 | d-elemene | - | - |
61 | M2_2 | 91 | 15.8827 | 1334 | 1339 | d-elemene | - | - |
62 | M1_2 | 91 | 15.8885 | 1334 | 1339 | d-elemene | - | - |
63 | M2_2 | 139 | 16.5157 | 1357 | 1357 | eugenol | - | - |
64 | F6_1 | 115 | 16.5278 | 1358 | 1357 | eugenol | - | - |
65 | M2_3 | 166 | 16.5392 | 1358 | 1357 | eugenol | - | - |
66 | M2_2 | 91 | 17.02 | 1375 | 1373 | a-ylangene | - | - |
67 | M2_3 | 91 | 17.0254 | 1376 | 1373 | a-ylangene | - | - |
68 | M1_2 | 91 | 17.0311 | 1376 | 1373 | a-ylangene | - | - |
69 | T2_1 | 127 | 17.403 | 1389 | 1389 | isolongifolene | - | Imidazole-4-acetate |
70 | T2_1 | 57 | 17.7476 | 1400 | 1399 | 1,7-di-epi-a-cedrene | - | - |
71 | M2_2 | 79 | 17.7625 | 1401 | 1402 | methyleugenol | - | - |
72 | M2_3 | 127 | 17.7782 | 1402 | 1402 | methyleugenol | - | - |
73 | T2_2 | 67 | 18.1041 | 1415 | 1415 | cis-a-bergarnotene | - | - |
74 | T1_3 | 79 | 18.18 | 1418 | 1419 | β-caryophyllene | - | - |
75 | F6_1 | 79 | 18.1866 | 1419 | 1419 | β-caryophyllene | - | - |
76 | T1_1 | 79 | 18.1928 | 1419 | 1419 | β-caryophyllene | Pyridine | - |
77 | F5_1 | 79 | 18.1934 | 1419 | 1419 | β-caryophyllene | - | camphene |
78 | M1_2 | 79 | 18.1939 | 1419 | 1419 | β-caryophyllene | - | - |
79 * (Br) | F7_2 | 212 | 18.3193 | 1424 | 1420 | β-caroyophyllene | - | - |
80 | F6_2 | 210 | 18.4564 | 1429 | 1420 | β-caroyophyllene | - | - |
81 | M2_3 | 131 | 18.4673 | 1430 | 1420 | β-caroyophyllene | - | - |
82 | M1_1 | 67 | 18.5462 | 1433 | 1435 | trans-a-bergamotene | - | - |
83 | M1_2 | 67 | 18.5503 | 1433 | 1435 | trans-a-bergamotene | - | - |
84 | F2_2 | 133 | 18.6084 | 1435 | 1435 | trans-a-bergamotene | - | - |
85 | T2_2 | 69 | 18.6925 | 1439 | 1438 | trans-a-bergamotene | - | - |
86 | F3_3 | 69 | 18.6982 | 1439 | 1440 | a-guaiene | - | - |
87 | M2_3 | 69 | 18.7018 | 1439 | 1440 | a-guaiene | - | - |
88 | M1_1 | 91 | 18.7475 | 1441 | 1440 | a-guaiene | - | - |
89 | F4_2 | 69 | 18.8243 | 1444 | 1440 | a-guaiene | - | - |
90 | F7_2 | 69 | 18.8273 | 1444 | 1440 | a-guaiene | - | - |
91 | T1_3 | 69 | 18.8306 | 1444 | 1440 | a-guaiene | - | - |
92 | F2_2 | 210 | 19.1226 | 1456 | 1455 | a-humulene | - | - |
93 | F3_3 | 133 | 19.3339 | 1464 | 1464 | a-acoradiene | - | |
94 | T2_2 | 105 | 19.4843 | 1469 | 1469 | drima-7,9(11)-diene | - | - |
95 | T2_1 | 105 | 19.4852 | 1469 | 1469 | drima-7,9(11)-diene | - | - |
96 | F7_2 | 131 | 19.4915 | 1470 | 1469 | drima-7,9(11)-diene | - | - |
97 | F5_1 | 91 | 19.6255 | 1475 | 1474 | b-cadinene | - | - |
98 | F6_3 | 91 | 19.7468 | 1479 | 1479 | y-curcurnene | - | |
99 | F2_1 | 91 | 19.7581 | 1480 | 1480 | germacrene D | - | - |
100 | F4_1 | 153 | 20.0567 | 1491 | 1491 | cis-β-guaiene | - | - |
101 | F4_1 | 153 | 20.0567 | 1491 | 1491 | cis-β-guaiene | - | - |
102 | F3_2 | 71 | 20.2111 | 1496 | 1495 | a-zingiberene | - | |
103 | F7_2 | 135 | 20.3621 | 1502 | 1499 | a-muurolene | - | - |
104 | F5_1 | 91 | 20.3727 | 1503 | 1506 | d-selinene | - | - |
105 | T2_1 | 91 | 20.3766 | 1503 | 1506 | d-selinene | - | - |
106 | F2_2 | 91 | 20.3829 | 1503 | 1506 | d-selinene | -- | - |
107 | F6_1 | 205 | 20.6221 | 1513 | 1513 | g-cadinene | - | - |
108 | F4_3 | 205 | 20.6237 | 1513 | 1513 | g-cadinene | - | - |
109 | F7_2 | 205 | 20.6252 | 1513 | 1513 | g-cadinene | - | 5-bromo-4-methoxyoct-1-ene |
110 | T2_1 | 205 | 20.6278 | 1513 | 1513 | g-cadinene | p-Benzoquinone | - |
111 | F3_2 | 133 | 20.6781 | 1516 | 1514 | sesquicineole | - | - |
112 | F3_3 | 133 | 20.6803 | 1516 | 1514 | sesquicineole | - | - |
113 | F6_3 | 133 | 20.685 | 1516 | 1514 | sesquicineole | - | - |
114 | F5_1 | 69 | 20.8293 | 1522 | 1523 | d-cadinene | - | -- |
115 | F5_1 | 69 | 20.9154 | 1526 | 1525 | eugenyl acetate | - | - |
116 | F6_3 | 69 | 20.9158 | 1526 | 1525 | eugenyl acetate | - | - |
117 | F7_2 | 121 | 20.9204 | 1526 | 1525 | eugenyl acetate | - | - |
118 | T1_3 | 69 | 20.9227 | 1526 | 1525 | eugenyl acetate | - | - |
119 | F7_2 | 167 | 21.1103 | 1534 | 1533 | cadina-1,4-diene1 | - | - |
120 | T2_2 | 91 | 21.1498 | 1536 | 1538 | a-cadinene | - | - |
121 | F6_1 | 167 | 21.43 | 1547 | 1548 | elemol | - | - |
122 | F7_2 | 167 | 21.4346 | 1547 | 1548 | elemol | - | - |
123 | T1_3 | 69 | 21.467 | 1549 | 1549 | elemol | - | -- |
124 | F3_2 | 69 | 21.4709 | 1549 | 1549 | elemol | - | - |
125 | F7_2 | 91 | 21.598 | 1554 | 1552 | elemicin | - | - |
126 | F6_2 | 91 | 21.6852 | 1557 | 1557 | germacrene B | - | - |
127 | F5_1 | 91 | 21.6859 | 1558 | 1557 | germacrene B | - | - |
128 | F6_3 | 91 | 21.6869 | 1558 | 1557 | germacrene B | - | - |
129 | M1_1 | 91 | 21.6895 | 1558 | 1557 | germacrene B | - | - |
130 | F6_3 | 67 | 21.7268 | 1559 | 1557 | germacrene B | - | - |
131 | F7_2 | 133 | 21.8253 | 1563 | 1564 | β-calacorene | - | l-Asparagine |
132 | T1_1 | 91 | 21.8405 | 1564 | 1564 | β-calacorene | - | - |
133 | F7_2 | 167 | 22.0012 | 1570 | 1574 | prenopsan-8-ol | - | - |
134 | T1_3 | 213 | 22.018 | 1571 | 1574 | prenopsan-8-ol | - | - |
135 | F6_3 | 132 | 22.0226 | 1571 | 1574 | prenopsan-8-ol | - | - |
136 | F6_3 | 153 | 22.0226 | 1571 | 1574 | prenopsan-8-ol | - | - |
137 | M1_1 | 91 | 22.3956 | 1586 | 1585 | gleenol | - | - |
138 | F2_2 | 133 | 22.5362 | 1591 | 1590 | viridflorol | - | - |
139 | F6_3 | 71 | 22.7179 | 1598 | 1590 | viridflorol | - | - |
140 | F3_2 | 71 | 22.7193 | 1598 | 1590 | viridflorol | - | - |
141 | F2_3 | 135 | 22.722 | 1598 | 1590 | viridflorol | - | - |
142 | F3_3 | 57 | 22.7547 | 1600 | 1607 | b-oplopenone | - | - |
143 | F3_2 | 57 | 22.7603 | 1600 | 1607 | b-oplopenone | - | - |
144 | F3_3 | 57 | 22.761 | 1600 | 1607 | b-oplopenone | - | - |
145 | F6_3 | 67 | 22.8782 | 1605 | 1607 | b-oplopenone | - | - |
146 | T2_2 | 68 | 23.0541 | 1613 | 1612 | tetradecanal | - | - |
147 | F4_3 | 148 | 23.2435 | 1622 | 1623 | silphiperfol-6-en-5-one | - | - |
148 | F3_1 | 135 | 23.2485 | 1622 | 1623 | silphiperfol-6-en-5-one | - | - |
149 | F5_3 | 91 | 23.52 | 1634 | 1633 | y-eudesmol | - | - |
150 | F4_3 | 91 | 23.5226 | 1634 | 1633 | y-eudesmol | - | - |
151 | F7_2 | 68 | 23.5261 | 1634 | 1633 | y-eudesmol | - | - |
152 | F7_2 | 68 | 23.5261 | 1634 | 1633 | y-eudesmol | - | -- |
153 | T2_2 | 68 | 23.5278 | 1634 | 1633 | y-eudesmol | - | - |
154 | F6_1 | 167 | 23.5309 | 1634 | 1633 | y-eudesmol | - | |
155 | F6_2 | 67 | 23.7239 | 1643 | 1642 | cubenol | - | allylcy-anide |
156 | T1_3 | 91 | 23.8325 | 1647 | 1646 | a-muurolol | - | - |
157 | F7_2 | 132 | 23.8759 | 1649 | 1646 | a-muurolol | - | - |
158 | F7_2 | 132 | 23.9988 | 1654 | 1653 | a-cadinol | - | - |
159 | F6_2 | 149 | 24.3377 | 1669 | 1668 | bulnesol | - | - |
160 | F7_2 | 149 | 24.3428 | 1669 | 1668 | bulnesol | - | - |
161 | F6_3 | 167 | 24.6091 | 1680 | 1682 | a-bisabolol | - | - |
162 | F6_1 | 57 | 24.6252 | 1681 | 1682 | a-bisabolol | - | - |
163 | F7_2 | 69 | 24.8113 | 1689 | 1686 | 8-cedren-13-ol | - | - |
164 | F7_2 | 69 | 24.8207 | 1689 | 1686 | 8-cedren-13-ol | - | - |
165 | F2_3 | 67 | 24.9282 | 1693 | 1686 | 8-cedren-13-ol | - | - |
166 | F6_1 | 57 | 25.0854 | 1700 | 1686 | 8-cedren-13-ol | - | Heptadecane |
167 | F7_2 | 91 | 25.3006 | 1710 | 1686 | 8-cedren-13-ol | - | - |
168 | F3_2 | 71 | 25.3224 | 1711 | 1735 | oplopanone | - | - |
169 | F3_3 | 68 | 25.4814 | 1718 | 1735 | oplopanone | - | - |
170 | F6_3 | 67 | 25.7278 | 1730 | 1735 | oplopanone | - | - |
171 | F7_2 | 103 | 25.7292 | 1730 | 1735 | oplopanone | - | - |
172 | F2_1 | 67 | 25.7318 | 1730 | 1735 | oplopanone | - | - |
173 | F2_3 | 133 | 25.8305 | 1735 | 1735 | oplopanone | - | - |
174 | F3_1 | 117 | 25.8366 | 1735 | 1735 | oplopanone | - | - |
175 | F7_2 | 167 | 26.3223 | 1757 | 1761 | benzyl-benzoate | - | - |
176 | T2_1 | 167 | 26.5838 | 1769 | 1761 | benzyl-benzoate | - | 6-Methylmer-captopurine |
177 | F6_2 | 117 | 26.7333 | 1775 | 1789 | 8-a-acetoxyelemol | - | - |
178 | T2_2 | 103 | 26.8111 | 1779 | 1789 | 8-a-acetoxyelemol | - | - |
179 | F3_1 | 67 | 26.8577 | 1781 | 1789 | 8-a-acetoxyelemol | - | - |
180 | F6_1 | 67 | 26.8599 | 1781 | 1789 | 8-a-acetoxyelemol | - | - |
181 | F3_2 | 67 | 26.8671 | 1781 | 1789 | 8-a-acetoxyelemol | - | - |
182 | T2_1 | 67 | 26.8697 | 1781 | 1789 | 8-a-acetoxyelemol | - | - |
183 * (Cl2) | F6_1 | 103 | 26.8838 | 1782 | 1789 | 8-a-acetoxyelemol | - | - |
184 | F3_1 | 103 | 26.8852 | 1782 | 1789 | 8-a-acetoxyelemol | - | - |
185 * (Br) | F6_1 | 67 | 27.4286 | 1806 | 1798 | nootkatone | - | - |
186 * (Br) | F7_2 | 67 | 27.4342 | 1806 | 1798 | nootkatone | - | - |
187 | F2_1 | 67 | 27.4383 | 1807 | 1798 | nootkatone | - | - |
188 | F6_3 | 103 | 27.4961 | 1810 | 1798 | nootkatone | - | - |
189 | F6_1 | 67 | 27.5012 | 1810 | 1798 | nootkatone | - | - |
190 | F6_2 | 67 | 27.5676 | 1813 | 1827 | isopropyl tetradecanoate | - | - |
191 | F6_2 | 69 | 28.0351 | 1836 | 1827 | isopropyl tetradecanoate | - | - |
192 | F3_2 | 69 | 28.0387 | 1836 | 1827 | isopropyl tetradecanoate | - | - |
193 | F6_1 | 91 | 28.3153 | 1849 | 1867 | flourensiadiol | - | - |
194 | F3_2 | 149 | 28.735 | 1869 | 1867 | flourensiadiol | - | - |
195 * (ClBr) | F6_2 | 69 | 29.2918 | 1895 | 1878 | hexadecanol | - | - |
196 | F5_3 | 67 | 29.4766 | 1903 | 1927 | methyl hexadecanoate | - | - |
197 | T2_1 | 67 | 29.4889 | 1904 | 1927 | methyl hexadecanoate | - | - |
198 | F7_2 | 91 | 30.7705 | 1968 | 1999 | eicosane | - | - |
199 | T2_2 | 91 | 30.7753 | 1969 | 1999 | eicosane | - | - |
200 | F3_2 | 91 | 30.7855 | 1969 | 1999 | eicosane | - | - |
201 | T2_2 | 64 | 31.6475 | - | - | - | - | - |
202 | T2_2 | 129 | 38.661 | - | - | - | - | - |