##TITLE= GC-MS info for pimento
##JCAMP-DX= 5.0
##DATA TYPE= LINK
##BLOCKS=6
##ORIGIN= Department of Chemistry, UWI, JAMAICA
##OWNER= public domain
##TITLE= GC simulation of Pimento Oil
##JCAMP-DX= 4.24 $$home made
##DATA TYPE= GAS CHROMATOGRAPH
##BLOCK ID =1
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= public domain
##$MODELS=
cineole
RLDSViewer 3D 0
29 30 0 0 0 0 0 0 0 0999 V2000
0.7768 0.1871 -1.7751 C 0 0 0 0 0 0 0 0 0 1
-0.3098 -0.6541 -1.0699 C 0 0 0 0 0 0 0 0 0 2
-1.3688 1.4593 -0.2127 C 0 0 0 0 0 0 0 0 0 3
-1.5969 0.2000 -1.0787 C 0 0 0 0 0 0 0 0 0 4
0.1222 -0.9207 0.4070 C 0 0 0 0 0 0 0 0 0 5
1.0688 1.4434 -0.9241 C 0 0 0 0 0 0 0 0 0 6
1.4505 -1.6939 0.5061 C 0 0 0 0 0 0 0 0 0 7
-0.9463 -1.6875 1.2082 C 0 0 0 0 0 0 0 0 0 8
0.0980 1.5105 0.2802 C 0 0 0 0 0 0 0 0 0 9
0.3655 2.7294 1.1689 C 0 0 0 0 0 0 0 0 0 10
0.3212 0.3370 1.0737 O 0 0 0 0 0 0 0 0 0 11
-1.6103 2.3555 -0.7850 H 0 0 0 0 0 0 0 0 0 12
1.6873 -0.3908 -1.9316 H 0 0 0 0 0 0 0 0 0 13
0.4397 0.4782 -2.7705 H 0 0 0 0 0 0 0 0 0 14
-2.4525 -0.3671 -0.7133 H 0 0 0 0 0 0 0 0 0 15
-1.8504 0.4875 -2.0996 H 0 0 0 0 0 0 0 0 0 16
-2.0442 1.4472 0.6435 H 0 0 0 0 0 0 0 0 0 17
-1.2006 -2.6316 0.7267 H 0 0 0 0 0 0 0 0 0 18
-0.5936 -1.9132 2.2147 H 0 0 0 0 0 0 0 0 0 19
-1.8629 -1.1119 1.3272 H 0 0 0 0 0 0 0 0 0 20
2.0982 1.4161 -0.5648 H 0 0 0 0 0 0 0 0 0 21
1.3895 2.7226 1.5426 H 0 0 0 0 0 0 0 0 0 22
0.2140 3.6602 0.6222 H 0 0 0 0 0 0 0 0 0 23
-0.2990 2.7358 2.0330 H 0 0 0 0 0 0 0 0 0 24
0.9787 2.3401 -1.5378 H 0 0 0 0 0 0 0 0 0 25
-0.4722 -1.5901 -1.6060 H 0 0 0 0 0 0 0 0 0 26
1.6940 -1.9223 1.5439 H 0 0 0 0 0 0 0 0 0 27
2.2896 -1.1213 0.1140 H 0 0 0 0 0 0 0 0 0 28
1.4015 -2.6367 -0.0382 H 0 0 0 0 0 0 0 0 0 29
1 2 1 0 0 0
1 13 1 0 0 0
1 14 1 0 0 0
1 6 1 0 0 0
2 4 1 0 0 0
2 5 1 0 0 0
2 26 1 0 0 0
3 4 1 0 0 0
3 12 1 0 0 0
3 17 1 0 0 0
3 9 1 0 0 0
4 15 1 0 0 0
4 16 1 0 0 0
5 7 1 0 0 0
5 8 1 0 0 0
5 11 1 0 0 0
6 21 1 0 0 0
6 9 1 0 0 0
6 25 1 0 0 0
7 27 1 0 0 0
7 28 1 0 0 0
7 29 1 0 0 0
8 18 1 0 0 0
8 19 1 0 0 0
8 20 1 0 0 0
9 10 1 0 0 0
9 11 1 0 0 0
10 22 1 0 0 0
10 23 1 0 0 0
10 24 1 0 0 0
M END
$$$$
caryoph
RLDSViewer 3D 0
39 40 0 0 0 0 0 0 0 0999 V2000
-0.9033 -0.0257 0.8888 C 0 0 2 0 0 0 0 0 0 1
-0.6443 1.3360 0.1910 C 0 0 2 0 0 0 0 0 0 2
0.7064 2.0797 0.3321 C 0 0 0 0 0 0 0 0 0 3
1.8551 1.5874 -0.5733 C 0 0 0 0 0 0 0 0 0 4
2.8337 -0.2306 0.9529 C 0 0 0 0 0 0 0 0 0 5
1.2988 -2.2242 -0.8220 C 0 0 0 0 0 0 0 0 0 6
0.1486 -2.3197 0.2084 C 0 0 0 0 0 0 0 0 0 7
-0.9555 -1.2810 -0.0036 C 0 0 0 0 0 0 0 0 0 8
-2.2711 0.5032 1.3318 C 0 0 0 0 0 0 0 0 0 9
-1.8644 1.9339 0.9471 C 0 0 0 0 0 0 0 0 0 10
-1.5592 2.8361 2.1481 C 0 0 0 0 0 0 0 0 0 11
-2.8658 2.6879 0.0720 C 0 0 0 0 0 0 0 0 0 12
2.1317 0.1196 -0.3495 C 0 0 0 0 0 0 0 0 0 13
1.5643 -0.7796 -1.1691 C 0 0 0 0 0 0 0 0 0 14
-1.8957 -1.4836 -0.9444 C 0 0 0 0 0 0 0 0 0 15
0.5449 -2.2134 1.2189 H 0 0 0 0 0 0 0 0 0 16
-0.2857 -3.3196 0.1699 H 0 0 0 0 0 0 0 0 0 17
2.1978 -2.7153 -0.4503 H 0 0 0 0 0 0 0 0 0 18
1.0235 -2.7412 -1.7419 H 0 0 0 0 0 0 0 0 0 19
2.1877 -0.0274 1.8065 H 0 0 0 0 0 0 0 0 0 20
3.7397 0.3657 1.0619 H 0 0 0 0 0 0 0 0 0 21
3.1267 -1.2782 0.9962 H 0 0 0 0 0 0 0 0 0 22
2.7639 2.1592 -0.3835 H 0 0 0 0 0 0 0 0 0 23
1.5961 1.7651 -1.6179 H 0 0 0 0 0 0 0 0 0 24
1.0405 2.0406 1.3687 H 0 0 0 0 0 0 0 0 0 25
0.5529 3.1384 0.1220 H 0 0 0 0 0 0 0 0 0 26
-0.9083 1.2405 -0.8643 H 0 0 0 0 0 0 0 0 0 27
-0.2581 -0.1598 1.7579 H 0 0 0 0 0 0 0 0 0 28
-2.4572 0.3648 2.3977 H 0 0 0 0 0 0 0 0 0 29
-3.1256 0.1406 0.7629 H 0 0 0 0 0 0 0 0 0 30
-3.7788 2.9263 0.6188 H 0 0 0 0 0 0 0 0 0 31
-3.1590 2.0990 -0.7978 H 0 0 0 0 0 0 0 0 0 32
-2.4471 3.6234 -0.3002 H 0 0 0 0 0 0 0 0 0 33
-1.1328 3.7912 1.8398 H 0 0 0 0 0 0 0 0 0 34
-0.8512 2.3688 2.8331 H 0 0 0 0 0 0 0 0 0 35
-2.4600 3.0527 2.7234 H 0 0 0 0 0 0 0 0 0 36
1.0047 -0.4165 -2.0195 H 0 0 0 0 0 0 0 0 0 37
-2.6732 -0.7629 -1.1444 H 0 0 0 0 0 0 0 0 0 38
-1.8857 -2.3766 -1.5512 H 0 0 0 0 0 0 0 0 0 39
1 2 1 0 0 0
1 8 1 0 0 0
1 9 1 0 0 0
1 28 1 0 0 0
2 3 1 0 0 0
2 27 1 0 0 0
2 10 1 0 0 0
3 4 1 0 0 0
3 25 1 0 0 0
3 26 1 0 0 0
4 23 1 0 0 0
4 24 1 0 0 0
4 13 1 0 0 0
5 20 1 0 0 0
5 21 1 0 0 0
5 22 1 0 0 0
5 13 1 0 0 0
6 7 1 0 0 0
6 18 1 0 0 0
6 19 1 0 0 0
6 14 1 0 0 0
7 8 1 0 0 0
7 16 1 0 0 0
7 17 1 0 0 0
8 15 2 0 0 0
9 10 1 0 0 0
9 29 1 0 0 0
9 30 1 0 0 0
10 11 1 0 0 0
10 12 1 0 0 0
11 34 1 0 0 0
11 35 1 0 0 0
11 36 1 0 0 0
12 31 1 0 0 0
12 32 1 0 0 0
12 33 1 0 0 0
13 14 2 0 0 0
14 37 1 0 0 0
15 38 1 0 0 0
15 39 1 0 0 0
M END
$$$$
alpha-terpineol
RL 3D
Structure written by MMmdl.
29 29 0 0 1 0 999 V2000
0.8567 0.1443 0.6790 C 0 0 0 0 0 0
-0.2029 -0.7516 -0.0064 C 0 0 2 0 0 0
-1.4571 0.0893 -0.3309 C 0 0 0 0 0 0
-1.1340 1.2637 -1.2728 C 0 0 0 0 0 0
0.3349 3.3542 -1.5371 C 0 0 0 0 0 0
-1.9772 1.9554 -1.2903 H 0 0 0 0 0 0
-1.0033 0.9009 -2.2929 H 0 0 0 0 0 0
-1.8765 0.4873 0.5933 H 0 0 0 0 0 0
-2.2379 -0.5263 -0.7786 H 0 0 0 0 0 0
0.2249 -1.0473 -0.9661 H 0 0 0 0 0 0
0.6048 0.3215 1.7239 H 0 0 0 0 0 0
1.8288 -0.3483 0.6661 H 0 0 0 0 0 0
1.2669 3.8212 -1.2171 H 0 0 0 0 0 0
0.7497 -2.9131 1.0054 C 0 0 0 0 0 0
0.3683 3.2376 -2.6206 H 0 0 0 0 0 0
-0.4846 4.0294 -1.2895 H 0 0 0 0 0 0
1.4361 -2.4290 1.7001 H 0 0 0 0 0 0
0.4997 -3.8848 1.4338 H 0 0 0 0 0 0
1.2922 -3.0925 0.0769 H 0 0 0 0 0 0
0.1281 2.0100 -0.8706 C 0 0 0 0 0 0
1.0088 1.4994 0.0094 C 0 0 0 0 0 0
1.8864 2.0679 0.2826 H 0 0 0 0 0 0
-0.5115 -2.0633 0.7762 C 0 0 0 0 0 0
-1.3611 -2.8540 -0.0256 O 0 0 0 0 0 0
-1.2583 -1.8408 2.1031 C 0 0 0 0 0 0
-1.4692 -2.7902 2.5965 H 0 0 0 0 0 0
-0.6782 -1.2379 2.8005 H 0 0 0 0 0 0
-2.2173 -1.3457 1.9523 H 0 0 0 0 0 0
-0.9672 -2.9567 -0.8785 H 0 0 0 0 0 0
1 2 1 0 0 0
1 11 1 0 0 0
1 12 1 0 0 0
1 21 1 0 0 0
2 3 1 0 0 0
2 10 1 0 0 0
2 23 1 0 0 0
3 4 1 0 0 0
3 8 1 0 0 0
3 9 1 0 0 0
4 6 1 0 0 0
4 7 1 0 0 0
4 20 1 0 0 0
5 13 1 0 0 0
5 15 1 0 0 0
5 16 1 0 0 0
5 20 1 0 0 0
14 17 1 0 0 0
14 18 1 0 0 0
14 19 1 0 0 0
14 23 1 0 0 0
20 21 2 0 0 0
21 22 1 0 0 0
23 24 1 0 0 0
23 25 1 0 0 0
24 29 1 0 0 0
25 26 1 0 0 0
25 27 1 0 0 0
25 28 1 0 0 0
M END
$$$$
meeugenol
RL 3D
Structure written by MMmdl.
27 27 0 0 1 0 999 V2000
-1.1340 0.8300 -0.5270 C 0 0 0 0 0 0
0.2230 0.8836 -0.8553 C 0 0 0 0 0 0
1.1637 0.0972 -0.1786 C 0 0 0 0 0 0
0.7193 -0.7449 0.8466 C 0 0 0 0 0 0
-0.6354 -0.8120 1.1717 C 0 0 0 0 0 0
-1.5710 -0.0395 0.4813 C 0 0 0 0 0 0
-1.9832 1.6444 -1.2182 O 0 0 0 0 0 0
2.6308 0.1718 -0.5293 C 0 0 0 0 0 0
-2.8822 -0.1681 0.8379 O 0 0 0 0 0 0
3.3929 1.1262 0.3535 C 0 0 0 0 0 0
-3.7294 -0.7445 -0.1456 C 0 0 0 0 0 0
-2.5293 2.7202 -0.4691 C 0 0 0 0 0 0
4.3697 0.7728 1.1974 C 0 0 0 0 0 0
0.5525 1.5669 -1.6552 H 0 0 0 0 0 0
1.4434 -1.3629 1.4038 H 0 0 0 0 0 0
-0.9736 -1.4857 1.9764 H 0 0 0 0 0 0
3.0755 -0.8469 -0.4647 H 0 0 0 0 0 0
2.7511 0.4895 -1.5897 H 0 0 0 0 0 0
3.0846 2.1852 0.2967 H 0 0 0 0 0 0
4.8749 1.5250 1.8260 H 0 0 0 0 0 0
4.6950 -0.2760 1.2925 H 0 0 0 0 0 0
-1.7189 3.3550 -0.0519 H 0 0 0 0 0 0
-3.1678 2.3509 0.3597 H 0 0 0 0 0 0
-3.1563 3.3483 -1.1356 H 0 0 0 0 0 0
-4.7460 -0.8755 0.2801 H 0 0 0 0 0 0
-3.8116 -0.0937 -1.0399 H 0 0 0 0 0 0
-3.3483 -1.7419 -0.4518 H 0 0 0 0 0 0
1 2 1 0 0 0
1 6 2 0 0 0
1 7 1 0 0 0
2 3 2 0 0 0
2 14 1 0 0 0
3 4 1 0 0 0
3 8 1 0 0 0
4 5 2 0 0 0
4 15 1 0 0 0
5 6 1 0 0 0
5 16 1 0 0 0
6 9 1 0 0 0
7 12 1 0 0 0
8 10 1 0 0 0
8 17 1 0 0 0
8 18 1 0 0 0
9 11 1 0 0 0
10 19 1 0 0 0
10 13 2 0 0 0
11 25 1 0 0 0
11 26 1 0 0 0
11 27 1 0 0 0
12 22 1 0 0 0
12 23 1 0 0 0
12 24 1 0 0 0
13 20 1 0 0 0
13 21 1 0 0 0
M END
$$$$
eugenol
RLDSViewer 3D 0
24 24 0 0 0 0 0 0 0 0999 V2000
0.1455 1.7963 0.2741 C 0 0 0 0 0 0 0 0 0 1
-0.0789 0.6667 -0.5073 C 0 0 0 0 0 0 0 0 0 2
-1.2918 -0.0073 -0.4646 C 0 0 0 0 0 0 0 0 0 3
-2.3035 0.4430 0.3693 C 0 0 0 0 0 0 0 0 0 4
-2.0966 1.5676 1.1546 C 0 0 0 0 0 0 0 0 0 5
-0.8842 2.2495 1.1167 C 0 0 0 0 0 0 0 0 0 6
1.4581 2.3936 0.1233 O 0 0 0 0 0 0 0 0 0 7
-1.5042 -1.2233 -1.3179 C 0 0 0 0 0 0 0 0 0 8
-0.7735 3.3688 1.9434 O 0 0 0 0 0 0 0 0 0 9
-1.6398 -0.7916 -2.7565 C 0 0 0 0 0 0 0 0 0 10
-2.5851 0.0740 -3.1222 C 0 0 0 0 0 0 0 0 0 11
1.7766 3.5617 0.8910 C 0 0 0 0 0 0 0 0 0 12
0.6899 0.3147 -1.1469 H 0 0 0 0 0 0 0 0 0 13
-3.2307 -0.0698 0.4049 H 0 0 0 0 0 0 0 0 0 14
-2.8716 1.9112 1.7913 H 0 0 0 0 0 0 0 0 0 15
-0.6353 -1.8929 -1.2528 H 0 0 0 0 0 0 0 0 0 16
-2.4370 -1.7097 -0.9998 H 0 0 0 0 0 0 0 0 0 17
-1.6175 3.4958 2.4421 H 0 0 0 0 0 0 0 0 0 18
-0.9919 -1.2007 -3.4895 H 0 0 0 0 0 0 0 0 0 19
-2.6729 0.3620 -4.1390 H 0 0 0 0 0 0 0 0 0 20
-3.2513 0.4738 -2.3997 H 0 0 0 0 0 0 0 0 0 21
1.7009 3.3291 1.9633 H 0 0 0 0 0 0 0 0 0 22
1.0751 4.3704 0.6387 H 0 0 0 0 0 0 0 0 0 23
2.8021 3.8824 0.6586 H 0 0 0 0 0 0 0 0 0 24
1 2 4 0 0 0
1 6 4 0 0 0
1 7 1 0 0 0
2 3 4 0 0 0
2 13 1 0 0 0
3 4 4 0 0 0
3 8 1 0 0 0
4 5 4 0 0 0
4 14 1 0 0 0
5 6 4 0 0 0
5 15 1 0 0 0
6 9 1 0 0 0
7 12 1 0 0 0
8 10 1 0 0 0
8 16 1 0 0 0
8 17 1 0 0 0
9 18 1 0 0 0
10 19 1 0 0 0
10 11 2 0 0 0
11 20 1 0 0 0
11 21 1 0 0 0
12 22 1 0 0 0
12 23 1 0 0 0
12 24 1 0 0 0
M END
##$PEAKS=
##XUNITS= TIME
##YUNITS= ARBITRARY UNITS
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 205
##NPOINTS= 24
##FIRSTY= 0
##PEAK TABLE= (XY..XY)
0,0 18,32 22,8 25,12 29,63 34,14 38,18 41,86 46,27 51,65 54,40 85,17 89,63
93,400 99,23 103,131 108,18 111,27 115,43 120,18 124,10 170,400 200,400 205,0
##END= $$ end of GC trace
##TITLE= cineole
##JCAMP-DX= 5 $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=2
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= Robert Lancashire
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##$MODELS=
cineole
RLDSViewer 3D 0
29 30 0 0 0 0 0 0 0 0999 V2000
0.7768 0.1871 -1.7751 C 0 0 0 0 0 0 0 0 0 1
-0.3098 -0.6541 -1.0699 C 0 0 0 0 0 0 0 0 0 2
-1.3688 1.4593 -0.2127 C 0 0 0 0 0 0 0 0 0 3
-1.5969 0.2000 -1.0787 C 0 0 0 0 0 0 0 0 0 4
0.1222 -0.9207 0.4070 C 0 0 0 0 0 0 0 0 0 5
1.0688 1.4434 -0.9241 C 0 0 0 0 0 0 0 0 0 6
1.4505 -1.6939 0.5061 C 0 0 0 0 0 0 0 0 0 7
-0.9463 -1.6875 1.2082 C 0 0 0 0 0 0 0 0 0 8
0.0980 1.5105 0.2802 C 0 0 0 0 0 0 0 0 0 9
0.3655 2.7294 1.1689 C 0 0 0 0 0 0 0 0 0 10
0.3212 0.3370 1.0737 O 0 0 0 0 0 0 0 0 0 11
-1.6103 2.3555 -0.7850 H 0 0 0 0 0 0 0 0 0 12
1.6873 -0.3908 -1.9316 H 0 0 0 0 0 0 0 0 0 13
0.4397 0.4782 -2.7705 H 0 0 0 0 0 0 0 0 0 14
-2.4525 -0.3671 -0.7133 H 0 0 0 0 0 0 0 0 0 15
-1.8504 0.4875 -2.0996 H 0 0 0 0 0 0 0 0 0 16
-2.0442 1.4472 0.6435 H 0 0 0 0 0 0 0 0 0 17
-1.2006 -2.6316 0.7267 H 0 0 0 0 0 0 0 0 0 18
-0.5936 -1.9132 2.2147 H 0 0 0 0 0 0 0 0 0 19
-1.8629 -1.1119 1.3272 H 0 0 0 0 0 0 0 0 0 20
2.0982 1.4161 -0.5648 H 0 0 0 0 0 0 0 0 0 21
1.3895 2.7226 1.5426 H 0 0 0 0 0 0 0 0 0 22
0.2140 3.6602 0.6222 H 0 0 0 0 0 0 0 0 0 23
-0.2990 2.7358 2.0330 H 0 0 0 0 0 0 0 0 0 24
0.9787 2.3401 -1.5378 H 0 0 0 0 0 0 0 0 0 25
-0.4722 -1.5901 -1.6060 H 0 0 0 0 0 0 0 0 0 26
1.6940 -1.9223 1.5439 H 0 0 0 0 0 0 0 0 0 27
2.2896 -1.1213 0.1140 H 0 0 0 0 0 0 0 0 0 28
1.4015 -2.6367 -0.0382 H 0 0 0 0 0 0 0 0 0 29
1 2 1 0 0 0
1 13 1 0 0 0
1 14 1 0 0 0
1 6 1 0 0 0
2 4 1 0 0 0
2 5 1 0 0 0
2 26 1 0 0 0
3 4 1 0 0 0
3 12 1 0 0 0
3 17 1 0 0 0
3 9 1 0 0 0
4 15 1 0 0 0
4 16 1 0 0 0
5 7 1 0 0 0
5 8 1 0 0 0
5 11 1 0 0 0
6 21 1 0 0 0
6 9 1 0 0 0
6 25 1 0 0 0
7 27 1 0 0 0
7 28 1 0 0 0
7 29 1 0 0 0
8 18 1 0 0 0
8 19 1 0 0 0
8 20 1 0 0 0
9 10 1 0 0 0
9 11 1 0 0 0
10 22 1 0 0 0
10 23 1 0 0 0
10 24 1 0 0 0
M END
cineole - molecular ion
RLDSViewer 3D 0
29 30 0 0 0 0 0 0 0 0999 V2000
0.7768 0.1871 -1.7751 C 0 0 0 0 0 0 0 0 0 1
-0.3098 -0.6541 -1.0699 C 0 0 0 0 0 0 0 0 0 2
-1.3688 1.4593 -0.2127 C 0 0 0 0 0 0 0 0 0 3
-1.5969 0.2000 -1.0787 C 0 0 0 0 0 0 0 0 0 4
0.1222 -0.9207 0.4070 C 0 0 0 0 0 0 0 0 0 5
1.0688 1.4434 -0.9241 C 0 0 0 0 0 0 0 0 0 6
1.4505 -1.6939 0.5061 C 0 0 0 0 0 0 0 0 0 7
-0.9463 -1.6875 1.2082 C 0 0 0 0 0 0 0 0 0 8
0.0980 1.5105 0.2802 C 0 0 0 0 0 0 0 0 0 9
0.3655 2.7294 1.1689 C 0 0 0 0 0 0 0 0 0 10
0.3212 0.3370 1.0737 O 0 0 0 0 0 0 0 0 0 11
-1.6103 2.3555 -0.7850 H 0 0 0 0 0 0 0 0 0 12
1.6873 -0.3908 -1.9316 H 0 0 0 0 0 0 0 0 0 13
0.4397 0.4782 -2.7705 H 0 0 0 0 0 0 0 0 0 14
-2.4525 -0.3671 -0.7133 H 0 0 0 0 0 0 0 0 0 15
-1.8504 0.4875 -2.0996 H 0 0 0 0 0 0 0 0 0 16
-2.0442 1.4472 0.6435 H 0 0 0 0 0 0 0 0 0 17
-1.2006 -2.6316 0.7267 H 0 0 0 0 0 0 0 0 0 18
-0.5936 -1.9132 2.2147 H 0 0 0 0 0 0 0 0 0 19
-1.8629 -1.1119 1.3272 H 0 0 0 0 0 0 0 0 0 20
2.0982 1.4161 -0.5648 H 0 0 0 0 0 0 0 0 0 21
1.3895 2.7226 1.5426 H 0 0 0 0 0 0 0 0 0 22
0.2140 3.6602 0.6222 H 0 0 0 0 0 0 0 0 0 23
-0.2990 2.7358 2.0330 H 0 0 0 0 0 0 0 0 0 24
0.9787 2.3401 -1.5378 H 0 0 0 0 0 0 0 0 0 25
-0.4722 -1.5901 -1.6060 H 0 0 0 0 0 0 0 0 0 26
1.6940 -1.9223 1.5439 H 0 0 0 0 0 0 0 0 0 27
2.2896 -1.1213 0.1140 H 0 0 0 0 0 0 0 0 0 28
1.4015 -2.6367 -0.0382 H 0 0 0 0 0 0 0 0 0 29
1 2 1 0 0 0
1 13 1 0 0 0
1 14 1 0 0 0
1 6 1 0 0 0
2 4 1 0 0 0
2 5 1 0 0 0
2 26 1 0 0 0
3 4 1 0 0 0
3 12 1 0 0 0
3 17 1 0 0 0
3 9 1 0 0 0
4 15 1 0 0 0
4 16 1 0 0 0
5 7 1 0 0 0
5 8 1 0 0 0
5 11 1 0 0 0
6 21 1 0 0 0
6 9 1 0 0 0
6 25 1 0 0 0
7 27 1 0 0 0
7 28 1 0 0 0
7 29 1 0 0 0
8 18 1 0 0 0
8 19 1 0 0 0
8 20 1 0 0 0
9 10 1 0 0 0
9 11 1 0 0 0
10 22 1 0 0 0
10 23 1 0 0 0
10 24 1 0 0 0
M END
$$$$
cineole fragment 2
RLDSViewer 3D 0
29 30 0 0 0 0 0 0 0 0999 V2000
0.7768 0.1871 -1.7751 C 0 0 0 0 0 0 0 0 0 1
-0.3098 -0.6541 -1.0699 C 0 0 0 0 0 0 0 0 0 2
-1.3688 1.4593 -0.2127 C 0 0 0 0 0 0 0 0 0 3
-1.5969 0.2000 -1.0787 C 0 0 0 0 0 0 0 0 0 4
0.1222 -0.9207 0.4070 C 0 0 0 0 0 0 0 0 0 5
1.0688 1.4434 -0.9241 C 0 0 0 0 0 0 0 0 0 6
1.4505 -1.6939 0.5061 C 0 0 0 0 0 0 0 0 0 7
-0.9463 -1.6875 1.2082 C 0 0 0 0 0 0 0 0 0 8
0.0980 1.5105 0.2802 C 0 0 0 0 0 0 0 0 0 9
0.3655 2.7294 1.1689 C 0 0 0 0 0 0 0 0 0 10
0.3212 0.3370 1.0737 O 0 0 0 0 0 0 0 0 0 11
-1.6103 2.3555 -0.7850 H 0 0 0 0 0 0 0 0 0 12
1.6873 -0.3908 -1.9316 H 0 0 0 0 0 0 0 0 0 13
0.4397 0.4782 -2.7705 H 0 0 0 0 0 0 0 0 0 14
-2.4525 -0.3671 -0.7133 H 0 0 0 0 0 0 0 0 0 15
-1.8504 0.4875 -2.0996 H 0 0 0 0 0 0 0 0 0 16
-2.0442 1.4472 0.6435 H 0 0 0 0 0 0 0 0 0 17
-1.2006 -2.6316 0.7267 H 0 0 0 0 0 0 0 0 0 18
-0.5936 -1.9132 2.2147 H 0 0 0 0 0 0 0 0 0 19
-1.8629 -1.1119 1.3272 H 0 0 0 0 0 0 0 0 0 20
2.0982 1.4161 -0.5648 H 0 0 0 0 0 0 0 0 0 21
1.3895 2.7226 1.5426 H 0 0 0 0 0 0 0 0 0 22
0.2140 3.6602 0.6222 H 0 0 0 0 0 0 0 0 0 23
-0.2990 2.7358 2.0330 H 0 0 0 0 0 0 0 0 0 24
0.9787 2.3401 -1.5378 H 0 0 0 0 0 0 0 0 0 25
-0.4722 -1.5901 -1.6060 H 0 0 0 0 0 0 0 0 0 26
1.6940 -1.9223 1.5439 H 0 0 0 0 0 0 0 0 0 27
2.2896 -1.1213 0.1140 H 0 0 0 0 0 0 0 0 0 28
1.4015 -2.6367 -0.0382 H 0 0 0 0 0 0 0 0 0 29
1 2 1 0 0 0
1 13 1 0 0 0
1 14 1 0 0 0
1 6 1 0 0 0
2 4 1 0 0 0
2 5 1 0 0 0
2 26 1 0 0 0
3 4 1 0 0 0
3 12 1 0 0 0
3 17 1 0 0 0
3 9 1 0 0 0
4 15 1 0 0 0
4 16 1 0 0 0
5 7 1 0 0 0
5 8 1 0 0 0
5 11 1 0 0 0
6 21 1 0 0 0
6 9 1 0 0 0
6 25 1 0 0 0
7 27 1 0 0 0
7 28 1 0 0 0
7 29 1 0 0 0
8 18 1 0 0 0
8 19 1 0 0 0
8 20 1 0 0 0
9 10 1 0 0 0
9 11 1 0 0 0
10 22 1 0 0 0
10 23 1 0 0 0
10 24 1 0 0 0
M END
##$PEAKS=
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##XUNITS= m/z
##YUNITS= relative abundance
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 154
##NPOINTS= 19
##FIRSTY= 0
##PEAK TABLE= (XY..XY)
0,0 41,316 43,1000 53,110 55,267 67,225 68,115 69,193 71,204 81,310 83,115 84,113
93,233 95,104 108,171 111,124 139,149 153,14 154,45
##END= $$ end of cineole
##TITLE= beta-caryophyllene
##JCAMP-DX= 4.24 $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=3
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= Robert Lancashire
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##$MODELS=
caryoph
RLDSViewer 3D 0
39 40 0 0 0 0 0 0 0 0999 V2000
-0.9033 -0.0257 0.8888 C 0 0 2 0 0 0 0 0 0 1
-0.6443 1.3360 0.1910 C 0 0 2 0 0 0 0 0 0 2
0.7064 2.0797 0.3321 C 0 0 0 0 0 0 0 0 0 3
1.8551 1.5874 -0.5733 C 0 0 0 0 0 0 0 0 0 4
2.8337 -0.2306 0.9529 C 0 0 0 0 0 0 0 0 0 5
1.2988 -2.2242 -0.8220 C 0 0 0 0 0 0 0 0 0 6
0.1486 -2.3197 0.2084 C 0 0 0 0 0 0 0 0 0 7
-0.9555 -1.2810 -0.0036 C 0 0 0 0 0 0 0 0 0 8
-2.2711 0.5032 1.3318 C 0 0 0 0 0 0 0 0 0 9
-1.8644 1.9339 0.9471 C 0 0 0 0 0 0 0 0 0 10
-1.5592 2.8361 2.1481 C 0 0 0 0 0 0 0 0 0 11
-2.8658 2.6879 0.0720 C 0 0 0 0 0 0 0 0 0 12
2.1317 0.1196 -0.3495 C 0 0 0 0 0 0 0 0 0 13
1.5643 -0.7796 -1.1691 C 0 0 0 0 0 0 0 0 0 14
-1.8957 -1.4836 -0.9444 C 0 0 0 0 0 0 0 0 0 15
0.5449 -2.2134 1.2189 H 0 0 0 0 0 0 0 0 0 16
-0.2857 -3.3196 0.1699 H 0 0 0 0 0 0 0 0 0 17
2.1978 -2.7153 -0.4503 H 0 0 0 0 0 0 0 0 0 18
1.0235 -2.7412 -1.7419 H 0 0 0 0 0 0 0 0 0 19
2.1877 -0.0274 1.8065 H 0 0 0 0 0 0 0 0 0 20
3.7397 0.3657 1.0619 H 0 0 0 0 0 0 0 0 0 21
3.1267 -1.2782 0.9962 H 0 0 0 0 0 0 0 0 0 22
2.7639 2.1592 -0.3835 H 0 0 0 0 0 0 0 0 0 23
1.5961 1.7651 -1.6179 H 0 0 0 0 0 0 0 0 0 24
1.0405 2.0406 1.3687 H 0 0 0 0 0 0 0 0 0 25
0.5529 3.1384 0.1220 H 0 0 0 0 0 0 0 0 0 26
-0.9083 1.2405 -0.8643 H 0 0 0 0 0 0 0 0 0 27
-0.2581 -0.1598 1.7579 H 0 0 0 0 0 0 0 0 0 28
-2.4572 0.3648 2.3977 H 0 0 0 0 0 0 0 0 0 29
-3.1256 0.1406 0.7629 H 0 0 0 0 0 0 0 0 0 30
-3.7788 2.9263 0.6188 H 0 0 0 0 0 0 0 0 0 31
-3.1590 2.0990 -0.7978 H 0 0 0 0 0 0 0 0 0 32
-2.4471 3.6234 -0.3002 H 0 0 0 0 0 0 0 0 0 33
-1.1328 3.7912 1.8398 H 0 0 0 0 0 0 0 0 0 34
-0.8512 2.3688 2.8331 H 0 0 0 0 0 0 0 0 0 35
-2.4600 3.0527 2.7234 H 0 0 0 0 0 0 0 0 0 36
1.0047 -0.4165 -2.0195 H 0 0 0 0 0 0 0 0 0 37
-2.6732 -0.7629 -1.1444 H 0 0 0 0 0 0 0 0 0 38
-1.8857 -2.3766 -1.5512 H 0 0 0 0 0 0 0 0 0 39
1 2 1 0 0 0
1 8 1 0 0 0
1 9 1 0 0 0
1 28 1 0 0 0
2 3 1 0 0 0
2 27 1 0 0 0
2 10 1 0 0 0
3 4 1 0 0 0
3 25 1 0 0 0
3 26 1 0 0 0
4 23 1 0 0 0
4 24 1 0 0 0
4 13 1 0 0 0
5 20 1 0 0 0
5 21 1 0 0 0
5 22 1 0 0 0
5 13 1 0 0 0
6 7 1 0 0 0
6 18 1 0 0 0
6 19 1 0 0 0
6 14 1 0 0 0
7 8 1 0 0 0
7 16 1 0 0 0
7 17 1 0 0 0
8 15 2 0 0 0
9 10 1 0 0 0
9 29 1 0 0 0
9 30 1 0 0 0
10 11 1 0 0 0
10 12 1 0 0 0
11 34 1 0 0 0
11 35 1 0 0 0
11 36 1 0 0 0
12 31 1 0 0 0
12 32 1 0 0 0
12 33 1 0 0 0
13 14 2 0 0 0
14 37 1 0 0 0
15 38 1 0 0 0
15 39 1 0 0 0
M END
caryoph
RLDSViewer 3D 0
39 40 0 0 0 0 0 0 0 0999 V2000
-0.9033 -0.0257 0.8888 C 0 0 2 0 0 0 0 0 0 1
-0.6443 1.3360 0.1910 C 0 0 2 0 0 0 0 0 0 2
0.7064 2.0797 0.3321 C 0 0 0 0 0 0 0 0 0 3
1.8551 1.5874 -0.5733 C 0 0 0 0 0 0 0 0 0 4
2.8337 -0.2306 0.9529 C 0 0 0 0 0 0 0 0 0 5
1.2988 -2.2242 -0.8220 C 0 0 0 0 0 0 0 0 0 6
0.1486 -2.3197 0.2084 C 0 0 0 0 0 0 0 0 0 7
-0.9555 -1.2810 -0.0036 C 0 0 0 0 0 0 0 0 0 8
-2.2711 0.5032 1.3318 C 0 0 0 0 0 0 0 0 0 9
-1.8644 1.9339 0.9471 C 0 0 0 0 0 0 0 0 0 10
-1.5592 2.8361 2.1481 C 0 0 0 0 0 0 0 0 0 11
-2.8658 2.6879 0.0720 C 0 0 0 0 0 0 0 0 0 12
2.1317 0.1196 -0.3495 C 0 0 0 0 0 0 0 0 0 13
1.5643 -0.7796 -1.1691 C 0 0 0 0 0 0 0 0 0 14
-1.8957 -1.4836 -0.9444 C 0 0 0 0 0 0 0 0 0 15
0.5449 -2.2134 1.2189 H 0 0 0 0 0 0 0 0 0 16
-0.2857 -3.3196 0.1699 H 0 0 0 0 0 0 0 0 0 17
2.1978 -2.7153 -0.4503 H 0 0 0 0 0 0 0 0 0 18
1.0235 -2.7412 -1.7419 H 0 0 0 0 0 0 0 0 0 19
2.1877 -0.0274 1.8065 H 0 0 0 0 0 0 0 0 0 20
3.7397 0.3657 1.0619 H 0 0 0 0 0 0 0 0 0 21
3.1267 -1.2782 0.9962 H 0 0 0 0 0 0 0 0 0 22
2.7639 2.1592 -0.3835 H 0 0 0 0 0 0 0 0 0 23
1.5961 1.7651 -1.6179 H 0 0 0 0 0 0 0 0 0 24
1.0405 2.0406 1.3687 H 0 0 0 0 0 0 0 0 0 25
0.5529 3.1384 0.1220 H 0 0 0 0 0 0 0 0 0 26
-0.9083 1.2405 -0.8643 H 0 0 0 0 0 0 0 0 0 27
-0.2581 -0.1598 1.7579 H 0 0 0 0 0 0 0 0 0 28
-2.4572 0.3648 2.3977 H 0 0 0 0 0 0 0 0 0 29
-3.1256 0.1406 0.7629 H 0 0 0 0 0 0 0 0 0 30
-3.7788 2.9263 0.6188 H 0 0 0 0 0 0 0 0 0 31
-3.1590 2.0990 -0.7978 H 0 0 0 0 0 0 0 0 0 32
-2.4471 3.6234 -0.3002 H 0 0 0 0 0 0 0 0 0 33
-1.1328 3.7912 1.8398 H 0 0 0 0 0 0 0 0 0 34
-0.8512 2.3688 2.8331 H 0 0 0 0 0 0 0 0 0 35
-2.4600 3.0527 2.7234 H 0 0 0 0 0 0 0 0 0 36
1.0047 -0.4165 -2.0195 H 0 0 0 0 0 0 0 0 0 37
-2.6732 -0.7629 -1.1444 H 0 0 0 0 0 0 0 0 0 38
-1.8857 -2.3766 -1.5512 H 0 0 0 0 0 0 0 0 0 39
1 2 1 0 0 0
1 8 1 0 0 0
1 9 1 0 0 0
1 28 1 0 0 0
2 3 1 0 0 0
2 27 1 0 0 0
2 10 1 0 0 0
3 4 1 0 0 0
3 25 1 0 0 0
3 26 1 0 0 0
4 23 1 0 0 0
4 24 1 0 0 0
4 13 1 0 0 0
5 20 1 0 0 0
5 21 1 0 0 0
5 22 1 0 0 0
5 13 1 0 0 0
6 7 1 0 0 0
6 18 1 0 0 0
6 19 1 0 0 0
6 14 1 0 0 0
7 8 1 0 0 0
7 16 1 0 0 0
7 17 1 0 0 0
8 15 2 0 0 0
9 10 1 0 0 0
9 29 1 0 0 0
9 30 1 0 0 0
10 11 1 0 0 0
10 12 1 0 0 0
11 34 1 0 0 0
11 35 1 0 0 0
11 36 1 0 0 0
12 31 1 0 0 0
12 32 1 0 0 0
12 33 1 0 0 0
13 14 2 0 0 0
14 37 1 0 0 0
15 38 1 0 0 0
15 39 1 0 0 0
M END
##$PEAKS=
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##XUNITS= M/Z
##YUNITS= relative abundance
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 204
##NPOINTS= 28
##FIRSTY= 0
##PEAK TABLE= (XY..XY)
0,0
41,1000 43,134 51,140 53,230 55,221 65,168 67,356 69,350 77,326 78,135 79,504
81,216 91,658 92,100 93,420 105,394 106,147 107,234 119,176 120,144 133,344
147,146 161,114 162,40 175,40 189,93 204,33
##END= $$ end of beta-caryopholene
##TITLE= terpineol
##JCAMP-DX= 5 $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID= 4
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= Robert Lancashire
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##$MODELS=
alpha-terpineol
RL 3D
Structure written by MMmdl.
29 29 0 0 1 0 999 V2000
0.8567 0.1443 0.6790 C 0 0 0 0 0 0
-0.2029 -0.7516 -0.0064 C 0 0 2 0 0 0
-1.4571 0.0893 -0.3309 C 0 0 0 0 0 0
-1.1340 1.2637 -1.2728 C 0 0 0 0 0 0
0.3349 3.3542 -1.5371 C 0 0 0 0 0 0
-1.9772 1.9554 -1.2903 H 0 0 0 0 0 0
-1.0033 0.9009 -2.2929 H 0 0 0 0 0 0
-1.8765 0.4873 0.5933 H 0 0 0 0 0 0
-2.2379 -0.5263 -0.7786 H 0 0 0 0 0 0
0.2249 -1.0473 -0.9661 H 0 0 0 0 0 0
0.6048 0.3215 1.7239 H 0 0 0 0 0 0
1.8288 -0.3483 0.6661 H 0 0 0 0 0 0
1.2669 3.8212 -1.2171 H 0 0 0 0 0 0
0.7497 -2.9131 1.0054 C 0 0 0 0 0 0
0.3683 3.2376 -2.6206 H 0 0 0 0 0 0
-0.4846 4.0294 -1.2895 H 0 0 0 0 0 0
1.4361 -2.4290 1.7001 H 0 0 0 0 0 0
0.4997 -3.8848 1.4338 H 0 0 0 0 0 0
1.2922 -3.0925 0.0769 H 0 0 0 0 0 0
0.1281 2.0100 -0.8706 C 0 0 0 0 0 0
1.0088 1.4994 0.0094 C 0 0 0 0 0 0
1.8864 2.0679 0.2826 H 0 0 0 0 0 0
-0.5115 -2.0633 0.7762 C 0 0 0 0 0 0
-1.3611 -2.8540 -0.0256 O 0 0 0 0 0 0
-1.2583 -1.8408 2.1031 C 0 0 0 0 0 0
-1.4692 -2.7902 2.5965 H 0 0 0 0 0 0
-0.6782 -1.2379 2.8005 H 0 0 0 0 0 0
-2.2173 -1.3457 1.9523 H 0 0 0 0 0 0
-0.9672 -2.9567 -0.8785 H 0 0 0 0 0 0
1 2 1 0 0 0
1 11 1 0 0 0
1 12 1 0 0 0
1 21 1 0 0 0
2 3 1 0 0 0
2 10 1 0 0 0
2 23 1 0 0 0
3 4 1 0 0 0
3 8 1 0 0 0
3 9 1 0 0 0
4 6 1 0 0 0
4 7 1 0 0 0
4 20 1 0 0 0
5 13 1 0 0 0
5 15 1 0 0 0
5 16 1 0 0 0
5 20 1 0 0 0
14 17 1 0 0 0
14 18 1 0 0 0
14 19 1 0 0 0
14 23 1 0 0 0
20 21 2 0 0 0
21 22 1 0 0 0
23 24 1 0 0 0
23 25 1 0 0 0
24 29 1 0 0 0
25 26 1 0 0 0
25 27 1 0 0 0
25 28 1 0 0 0
M END
alpha-terpineol
RL 3D
Structure written by MMmdl.
29 29 0 0 1 0 999 V2000
0.8567 0.1443 0.6790 C 0 0 0 0 0 0
-0.2029 -0.7516 -0.0064 C 0 0 2 0 0 0
-1.4571 0.0893 -0.3309 C 0 0 0 0 0 0
-1.1340 1.2637 -1.2728 C 0 0 0 0 0 0
0.3349 3.3542 -1.5371 C 0 0 0 0 0 0
-1.9772 1.9554 -1.2903 H 0 0 0 0 0 0
-1.0033 0.9009 -2.2929 H 0 0 0 0 0 0
-1.8765 0.4873 0.5933 H 0 0 0 0 0 0
-2.2379 -0.5263 -0.7786 H 0 0 0 0 0 0
0.2249 -1.0473 -0.9661 H 0 0 0 0 0 0
0.6048 0.3215 1.7239 H 0 0 0 0 0 0
1.8288 -0.3483 0.6661 H 0 0 0 0 0 0
1.2669 3.8212 -1.2171 H 0 0 0 0 0 0
0.7497 -2.9131 1.0054 C 0 0 0 0 0 0
0.3683 3.2376 -2.6206 H 0 0 0 0 0 0
-0.4846 4.0294 -1.2895 H 0 0 0 0 0 0
1.4361 -2.4290 1.7001 H 0 0 0 0 0 0
0.4997 -3.8848 1.4338 H 0 0 0 0 0 0
1.2922 -3.0925 0.0769 H 0 0 0 0 0 0
0.1281 2.0100 -0.8706 C 0 0 0 0 0 0
1.0088 1.4994 0.0094 C 0 0 0 0 0 0
1.8864 2.0679 0.2826 H 0 0 0 0 0 0
-0.5115 -2.0633 0.7762 C 0 0 0 0 0 0
-1.3611 -2.8540 -0.0256 O 0 0 0 0 0 0
-1.2583 -1.8408 2.1031 C 0 0 0 0 0 0
-1.4692 -2.7902 2.5965 H 0 0 0 0 0 0
-0.6782 -1.2379 2.8005 H 0 0 0 0 0 0
-2.2173 -1.3457 1.9523 H 0 0 0 0 0 0
-0.9672 -2.9567 -0.8785 H 0 0 0 0 0 0
1 2 1 0 0 0
1 11 1 0 0 0
1 12 1 0 0 0
1 21 1 0 0 0
2 3 1 0 0 0
2 10 1 0 0 0
2 23 1 0 0 0
3 4 1 0 0 0
3 8 1 0 0 0
3 9 1 0 0 0
4 6 1 0 0 0
4 7 1 0 0 0
4 20 1 0 0 0
5 13 1 0 0 0
5 15 1 0 0 0
5 16 1 0 0 0
5 20 1 0 0 0
14 17 1 0 0 0
14 18 1 0 0 0
14 19 1 0 0 0
14 23 1 0 0 0
20 21 2 0 0 0
21 22 1 0 0 0
23 24 1 0 0 0
23 25 1 0 0 0
24 29 1 0 0 0
25 26 1 0 0 0
25 27 1 0 0 0
25 28 1 0 0 0
M END
##$PEAKS=
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##XUNITS= m/z
##YUNITS= relative abundance
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 154
##NPOINTS= 25
##FIRSTY= 0
##MAXY= 1000
##MINY= 0
##PEAK TABLE= (XY..XY)
0,0
41,723 42,144 43,1000 51,100 53,164 55,378 65,111 67,356 68,152 69,259 71,985
77,229 79,133 81,319 83,100 91,252 92,157 93,633 95,147 111,384 136,97 137,86
139,37 154,56
##END= $$ end of terpineol
##TITLE= methyleugenol
##JCAMP-DX= 5 $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
BLOCK ID=5
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= Robert Lancashire
##$URL= http://wwwchem.uwimona.edu.jm/spectra
##SPECTROMETER/DATA SYSTEM= Finnigan
##$MODELS=
meeugenol
RL 3D
Structure written by MMmdl.
27 27 0 0 1 0 999 V2000
-1.1340 0.8300 -0.5270 C 0 0 0 0 0 0
0.2230 0.8836 -0.8553 C 0 0 0 0 0 0
1.1637 0.0972 -0.1786 C 0 0 0 0 0 0
0.7193 -0.7449 0.8466 C 0 0 0 0 0 0
-0.6354 -0.8120 1.1717 C 0 0 0 0 0 0
-1.5710 -0.0395 0.4813 C 0 0 0 0 0 0
-1.9832 1.6444 -1.2182 O 0 0 0 0 0 0
2.6308 0.1718 -0.5293 C 0 0 0 0 0 0
-2.8822 -0.1681 0.8379 O 0 0 0 0 0 0
3.3929 1.1262 0.3535 C 0 0 0 0 0 0
-3.7294 -0.7445 -0.1456 C 0 0 0 0 0 0
-2.5293 2.7202 -0.4691 C 0 0 0 0 0 0
4.3697 0.7728 1.1974 C 0 0 0 0 0 0
0.5525 1.5669 -1.6552 H 0 0 0 0 0 0
1.4434 -1.3629 1.4038 H 0 0 0 0 0 0
-0.9736 -1.4857 1.9764 H 0 0 0 0 0 0
3.0755 -0.8469 -0.4647 H 0 0 0 0 0 0
2.7511 0.4895 -1.5897 H 0 0 0 0 0 0
3.0846 2.1852 0.2967 H 0 0 0 0 0 0
4.8749 1.5250 1.8260 H 0 0 0 0 0 0
4.6950 -0.2760 1.2925 H 0 0 0 0 0 0
-1.7189 3.3550 -0.0519 H 0 0 0 0 0 0
-3.1678 2.3509 0.3597 H 0 0 0 0 0 0
-3.1563 3.3483 -1.1356 H 0 0 0 0 0 0
-4.7460 -0.8755 0.2801 H 0 0 0 0 0 0
-3.8116 -0.0937 -1.0399 H 0 0 0 0 0 0
-3.3483 -1.7419 -0.4518 H 0 0 0 0 0 0
1 2 1 0 0 0
1 6 2 0 0 0
1 7 1 0 0 0
2 3 2 0 0 0
2 14 1 0 0 0
3 4 1 0 0 0
3 8 1 0 0 0
4 5 2 0 0 0
4 15 1 0 0 0
5 6 1 0 0 0
5 16 1 0 0 0
6 9 1 0 0 0
7 12 1 0 0 0
8 10 1 0 0 0
8 17 1 0 0 0
8 18 1 0 0 0
9 11 1 0 0 0
10 19 1 0 0 0
10 13 2 0 0 0
11 25 1 0 0 0
11 26 1 0 0 0
11 27 1 0 0 0
12 22 1 0 0 0
12 23 1 0 0 0
12 24 1 0 0 0
13 20 1 0 0 0
13 21 1 0 0 0
M END
meeugenol
RL 3D
Structure written by MMmdl.
27 27 0 0 1 0 999 V2000
-1.1340 0.8300 -0.5270 C 0 0 0 0 0 0
0.2230 0.8836 -0.8553 C 0 0 0 0 0 0
1.1637 0.0972 -0.1786 C 0 0 0 0 0 0
0.7193 -0.7449 0.8466 C 0 0 0 0 0 0
-0.6354 -0.8120 1.1717 C 0 0 0 0 0 0
-1.5710 -0.0395 0.4813 C 0 0 0 0 0 0
-1.9832 1.6444 -1.2182 O 0 0 0 0 0 0
2.6308 0.1718 -0.5293 C 0 0 0 0 0 0
-2.8822 -0.1681 0.8379 O 0 0 0 0 0 0
3.3929 1.1262 0.3535 C 0 0 0 0 0 0
-3.7294 -0.7445 -0.1456 C 0 0 0 0 0 0
-2.5293 2.7202 -0.4691 C 0 0 0 0 0 0
4.3697 0.7728 1.1974 C 0 0 0 0 0 0
0.5525 1.5669 -1.6552 H 0 0 0 0 0 0
1.4434 -1.3629 1.4038 H 0 0 0 0 0 0
-0.9736 -1.4857 1.9764 H 0 0 0 0 0 0
3.0755 -0.8469 -0.4647 H 0 0 0 0 0 0
2.7511 0.4895 -1.5897 H 0 0 0 0 0 0
3.0846 2.1852 0.2967 H 0 0 0 0 0 0
4.8749 1.5250 1.8260 H 0 0 0 0 0 0
4.6950 -0.2760 1.2925 H 0 0 0 0 0 0
-1.7189 3.3550 -0.0519 H 0 0 0 0 0 0
-3.1678 2.3509 0.3597 H 0 0 0 0 0 0
-3.1563 3.3483 -1.1356 H 0 0 0 0 0 0
-4.7460 -0.8755 0.2801 H 0 0 0 0 0 0
-3.8116 -0.0937 -1.0399 H 0 0 0 0 0 0
-3.3483 -1.7419 -0.4518 H 0 0 0 0 0 0
1 2 1 0 0 0
1 6 2 0 0 0
1 7 1 0 0 0
2 3 2 0 0 0
2 14 1 0 0 0
3 4 1 0 0 0
3 8 1 0 0 0
4 5 2 0 0 0
4 15 1 0 0 0
5 6 1 0 0 0
5 16 1 0 0 0
6 9 1 0 0 0
7 12 1 0 0 0
8 10 1 0 0 0
8 17 1 0 0 0
8 18 1 0 0 0
9 11 1 0 0 0
10 19 1 0 0 0
10 13 2 0 0 0
11 25 1 0 0 0
11 26 1 0 0 0
11 27 1 0 0 0
12 22 1 0 0 0
12 23 1 0 0 0
12 24 1 0 0 0
13 20 1 0 0 0
13 21 1 0 0 0
M END
$$$$
meeugenol
RL 3D
Structure written by MMmdl.
27 27 0 0 1 0 999 V2000
-1.1340 0.8300 -0.5270 C 0 0 0 0 0 0
0.2230 0.8836 -0.8553 C 0 0 0 0 0 0
1.1637 0.0972 -0.1786 C 0 0 0 0 0 0
0.7193 -0.7449 0.8466 C 0 0 0 0 0 0
-0.6354 -0.8120 1.1717 C 0 0 0 0 0 0
-1.5710 -0.0395 0.4813 C 0 0 0 0 0 0
-1.9832 1.6444 -1.2182 O 0 0 0 0 0 0
2.6308 0.1718 -0.5293 C 0 0 0 0 0 0
-2.8822 -0.1681 0.8379 O 0 0 0 0 0 0
3.3929 1.1262 0.3535 C 0 0 0 0 0 0
-3.7294 -0.7445 -0.1456 C 0 0 0 0 0 0
-2.5293 2.7202 -0.4691 C 0 0 0 0 0 0
4.3697 0.7728 1.1974 C 0 0 0 0 0 0
0.5525 1.5669 -1.6552 H 0 0 0 0 0 0
1.4434 -1.3629 1.4038 H 0 0 0 0 0 0
-0.9736 -1.4857 1.9764 H 0 0 0 0 0 0
3.0755 -0.8469 -0.4647 H 0 0 0 0 0 0
2.7511 0.4895 -1.5897 H 0 0 0 0 0 0
3.0846 2.1852 0.2967 H 0 0 0 0 0 0
4.8749 1.5250 1.8260 H 0 0 0 0 0 0
4.6950 -0.2760 1.2925 H 0 0 0 0 0 0
-1.7189 3.3550 -0.0519 H 0 0 0 0 0 0
-3.1678 2.3509 0.3597 H 0 0 0 0 0 0
-3.1563 3.3483 -1.1356 H 0 0 0 0 0 0
-4.7460 -0.8755 0.2801 H 0 0 0 0 0 0
-3.8116 -0.0937 -1.0399 H 0 0 0 0 0 0
-3.3483 -1.7419 -0.4518 H 0 0 0 0 0 0
1 2 1 0 0 0
1 6 2 0 0 0
1 7 1 0 0 0
2 3 2 0 0 0
2 14 1 0 0 0
3 4 1 0 0 0
3 8 1 0 0 0
4 5 2 0 0 0
4 15 1 0 0 0
5 6 1 0 0 0
5 16 1 0 0 0
6 9 1 0 0 0
7 12 1 0 0 0
8 10 1 0 0 0
8 17 1 0 0 0
8 18 1 0 0 0
9 11 1 0 0 0
10 19 1 0 0 0
10 13 2 0 0 0
11 25 1 0 0 0
11 26 1 0 0 0
11 27 1 0 0 0
12 22 1 0 0 0
12 23 1 0 0 0
12 24 1 0 0 0
13 20 1 0 0 0
13 21 1 0 0 0
M END
##$PEAKS=
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##XUNITS= m/z
##YUNITS= relative abundance
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 200
##NPOINTS= 19
##FIRSTY= 0
##PEAK TABLE= (XY..XY)
0,0 41,141 51,145 63,117 65,172 77,174 79,165 91,419 103,449 105,192 107,439
115,113 135,153 147,355 163,292 177,69 178,1000 179,144 200,0
##END= $$ end of methyl eugenol
##TITLE= eugenol
##JCAMP-DX= 5 $$home made
##DATA TYPE= MASS SPECTRUM
##DATA CLASS= PEAK TABLE
##BLOCK ID=6
##ORIGIN= UWI, Mona, JAMAICA
##OWNER= Robert Lancashire
##$REF URL=http://wwwchem.uwimona.edu.jm/lectures/spices.html
##SPECTROMETER/DATA SYSTEM= Finnigan
##$MODELS=
eugenol
RLDSViewer 3D 0
24 24 0 0 0 0 0 0 0 0999 V2000
0.1455 1.7963 0.2741 C 0 0 0 0 0 0 0 0 0 1
-0.0789 0.6667 -0.5073 C 0 0 0 0 0 0 0 0 0 2
-1.2918 -0.0073 -0.4646 C 0 0 0 0 0 0 0 0 0 3
-2.3035 0.4430 0.3693 C 0 0 0 0 0 0 0 0 0 4
-2.0966 1.5676 1.1546 C 0 0 0 0 0 0 0 0 0 5
-0.8842 2.2495 1.1167 C 0 0 0 0 0 0 0 0 0 6
1.4581 2.3936 0.1233 O 0 0 0 0 0 0 0 0 0 7
-1.5042 -1.2233 -1.3179 C 0 0 0 0 0 0 0 0 0 8
-0.7735 3.3688 1.9434 O 0 0 0 0 0 0 0 0 0 9
-1.6398 -0.7916 -2.7565 C 0 0 0 0 0 0 0 0 0 10
-2.5851 0.0740 -3.1222 C 0 0 0 0 0 0 0 0 0 11
1.7766 3.5617 0.8910 C 0 0 0 0 0 0 0 0 0 12
0.6899 0.3147 -1.1469 H 0 0 0 0 0 0 0 0 0 13
-3.2307 -0.0698 0.4049 H 0 0 0 0 0 0 0 0 0 14
-2.8716 1.9112 1.7913 H 0 0 0 0 0 0 0 0 0 15
-0.6353 -1.8929 -1.2528 H 0 0 0 0 0 0 0 0 0 16
-2.4370 -1.7097 -0.9998 H 0 0 0 0 0 0 0 0 0 17
-1.6175 3.4958 2.4421 H 0 0 0 0 0 0 0 0 0 18
-0.9919 -1.2007 -3.4895 H 0 0 0 0 0 0 0 0 0 19
-2.6729 0.3620 -4.1390 H 0 0 0 0 0 0 0 0 0 20
-3.2513 0.4738 -2.3997 H 0 0 0 0 0 0 0 0 0 21
1.7009 3.3291 1.9633 H 0 0 0 0 0 0 0 0 0 22
1.0751 4.3704 0.6387 H 0 0 0 0 0 0 0 0 0 23
2.8021 3.8824 0.6586 H 0 0 0 0 0 0 0 0 0 24
1 2 4 0 0 0
1 6 4 0 0 0
1 7 1 0 0 0
2 3 4 0 0 0
2 13 1 0 0 0
3 4 4 0 0 0
3 8 1 0 0 0
4 5 4 0 0 0
4 14 1 0 0 0
5 6 4 0 0 0
5 15 1 0 0 0
6 9 1 0 0 0
7 12 1 0 0 0
8 10 1 0 0 0
8 16 1 0 0 0
8 17 1 0 0 0
9 18 1 0 0 0
10 19 1 0 0 0
10 11 2 0 0 0
11 20 1 0 0 0
11 21 1 0 0 0
12 22 1 0 0 0
12 23 1 0 0 0
12 24 1 0 0 0
M END
eugenol
RLDSViewer 3D 0
24 24 0 0 0 0 0 0 0 0999 V2000
0.1455 1.7963 0.2741 C 0 0 0 0 0 0 0 0 0 1
-0.0789 0.6667 -0.5073 C 0 0 0 0 0 0 0 0 0 2
-1.2918 -0.0073 -0.4646 C 0 0 0 0 0 0 0 0 0 3
-2.3035 0.4430 0.3693 C 0 0 0 0 0 0 0 0 0 4
-2.0966 1.5676 1.1546 C 0 0 0 0 0 0 0 0 0 5
-0.8842 2.2495 1.1167 C 0 0 0 0 0 0 0 0 0 6
1.4581 2.3936 0.1233 O 0 0 0 0 0 0 0 0 0 7
-1.5042 -1.2233 -1.3179 C 0 0 0 0 0 0 0 0 0 8
-0.7735 3.3688 1.9434 O 0 0 0 0 0 0 0 0 0 9
-1.6398 -0.7916 -2.7565 C 0 0 0 0 0 0 0 0 0 10
-2.5851 0.0740 -3.1222 C 0 0 0 0 0 0 0 0 0 11
1.7766 3.5617 0.8910 C 0 0 0 0 0 0 0 0 0 12
0.6899 0.3147 -1.1469 H 0 0 0 0 0 0 0 0 0 13
-3.2307 -0.0698 0.4049 H 0 0 0 0 0 0 0 0 0 14
-2.8716 1.9112 1.7913 H 0 0 0 0 0 0 0 0 0 15
-0.6353 -1.8929 -1.2528 H 0 0 0 0 0 0 0 0 0 16
-2.4370 -1.7097 -0.9998 H 0 0 0 0 0 0 0 0 0 17
-1.6175 3.4958 2.4421 H 0 0 0 0 0 0 0 0 0 18
-0.9919 -1.2007 -3.4895 H 0 0 0 0 0 0 0 0 0 19
-2.6729 0.3620 -4.1390 H 0 0 0 0 0 0 0 0 0 20
-3.2513 0.4738 -2.3997 H 0 0 0 0 0 0 0 0 0 21
1.7009 3.3291 1.9633 H 0 0 0 0 0 0 0 0 0 22
1.0751 4.3704 0.6387 H 0 0 0 0 0 0 0 0 0 23
2.8021 3.8824 0.6586 H 0 0 0 0 0 0 0 0 0 24
1 2 4 0 0 0
1 6 4 0 0 0
1 7 1 0 0 0
2 3 4 0 0 0
2 13 1 0 0 0
3 4 4 0 0 0
3 8 1 0 0 0
4 5 4 0 0 0
4 14 1 0 0 0
5 6 4 0 0 0
5 15 1 0 0 0
6 9 1 0 0 0
7 12 1 0 0 0
8 10 1 0 0 0
8 16 1 0 0 0
8 17 1 0 0 0
9 18 1 0 0 0
10 19 1 0 0 0
10 11 2 0 0 0
11 20 1 0 0 0
11 21 1 0 0 0
12 22 1 0 0 0
12 23 1 0 0 0
12 24 1 0 0 0
M END
##$PEAKS=
##INSTRUMENTAL PARAMETERS= LOW RESOLUTION
##.SPECTROMETER TYPE= TRAP
##.INLET= GC
##.IONIZATION MODE= EI+
##XUNITS= m/z
##YUNITS= relative abundance
##XFACTOR= 1
##YFACTOR= 1
##FIRSTX= 0
##LASTX= 200
##NPOINTS= 24
##FIRSTY= 0
##PEAK TABLE= (XY..XY)
0,0 41,98 51,109 55,238 65,105 77,237 78,128 79,115 91,191 103,255
104,219 105,139 121,188 122,101 131,204 132,148 133,197 137,112 149,260
164,1000 165,110 166,11 175,9 200,0
##END= $$ end of eugenol
##END= $$ end of file