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Table B.2

Transitions of the species studied here in the data that have Eup < 1000 K and Aij > 10−9 s−1 (not all were detected).

Species Transition J K L M Frequency (MHz) Aij (s−1) Eup (K)
CH3OH 20 3 18 5 - 19 2 18 5 90 813.078 2.80 × 10−6 808.3
20 2 18 2 - 20 2 19 1 91 254.751 5.29 × 10−8 514.3
1 0 1 4 - 2 1 2 4 93 196.672 4.19 × 10−6 302.9
12 3 10 1 - 13 0 13 1 103 325.252 1.81 × 10−8 228.8
12 2 10 2 - 12 1 11 1 103 381.258 3.98 × 10−7 207.1
13CH3OH 18 - 4 15 0 - 17 -5 12 0 90 862.42 1.17 × 10−6 475.4
8 -2 7 0- 8 1 7 0 103 399.296 6.15 × 10−8 107.6
CH2DOH 22 3 19 0 - 21 4 17 2 90 762.771 5.43 × 10−8 580.9
2 1 1 0 - 1 1 0 0 90 779.841 1.57 × 10−6 10.6
25 0 25 1 - 24 3 21 2 91 043.068 2.77 × 10−7 702.0
9 1 8 1 - 9 0 9 1 91 179.518 2.06 × 10−6 113.9
29 2 28 1 - 28 4 24 2 91 392.257 1.91 × 10−8 955.2
28 3 25 0 - 28 3 26 0 91 395.302 9.47 × 10−8 911.8
18 4 14 0 - 17 5 13 0 93 190.407 1.27 × 10−6 430.1
26 1 25 1 - 25 4 22 1 93 193.888 2.35 × 10−9 772.1
18 6 12 2 - 18 6 12 1 103 347.889 1.51 × 10−9 522.9
18 6 13 2 - 18 6 13 1 103 347.925 1.51 × 10−9 522.9
CHD2OH 10 3 2 1 - 11 0 2 1 90 701.939 5.61 × 10−8 144.1
20 4 1 1 - 20 4 2 0 90 717.394 1.02 × 10−9 474.9
18 4 2 0 - 18 3 1 2 90 737.495 7.34 × 10−7 392.4
10 4 2 1 - 11 3 2 0 90 756.808 4.52 × 10−7 165.0
10 2 1 2 - 9 3 1 2 90 757.511 5.45 × 10−7 141.1
2 1 1 2- 3 1 1 1 90 767.952 1.35 × 10−9 27.7
8 2 1 0 - 8 0 2 1 90 863.187 3.73 × 10−9 84.9
6 2 1 2 - 7 2 1 0 90 945.187 1.94 × 10−9 73.2
12 0 1 2 - 12 2 2 0 90 972.887 6.69 × 10−9 173.9
10 4 1 1 - 11 3 1 0 91059.907 4.61 × 10−7 165.0
22 5 1 0 - 21 6 1 1 91 083.326 3.39 × 10−7 583.4
24 0 1 0 - 23 3 1 1 91 110.901 1.39 × 10−8 590.9
18 10 1 0 - 19 9 1 2 91 193.289 2.03 × 10−7 647.5
18 10 2 0 - 19 9 2 2 91 193.289 2.03 × 10−7 647.5
18 4 1 0 - 18 3 2 2 91 198.598 6.93 × 10−7 392.4
22 5 2 0 - 21 6 2 1 91 235.311 3.40 × 10−7 583.5
12 2 2 0 - 12 1 1 1 91 401.917 1.16 × 10−7 169.5
10 3 1 2 - 11 2 1 1 103 468.208 7.46 × 10−7 156.7
6 1 2 2 - 7 1 2 0 103 504.343 3.22 × 10−9 63.3
CD3OH 10 4 6 1 - 11 3 8 1 103 298.627 1.47 × 10−6 156.5
CH3CHO 25 3 23 3 - 26 0 26 3 90 618.941 2.12 × 10−8 526.0
7 3 5 4 - 8 2 7 4 90 622.765 5.86 × 10−7 250.3
4 2 3 1 - 5 0 5 2 90 636.495 3.21 × 10−9 18.3
34 4 30 8 - 35 2 34 7 90 670.793 8.13 × 10−9 970.9
11 1 10 2 - 11 0 11 2 90 682.574 3.14 × 10−6 64.9
28 5 23 3 - 29 3 26 3 90 723.537 1.86 × 10−8 636.9
31 2 29 0 - 32 0 32 0 90 730.219 2.82 × 10−9 475.7
13 2 11 6 - 14 1 14 6 90 731.485 6.83 × 10−7 471.1
37 4 33 5 - 37 4 34 4 90 737.826 3.52 × 10−7 897.9
21 6 15 5 - 22 5 17 5 90 743.918 6.78 × 10−7 500.7
35 4 32 4 - 36 2 35 4 90 746.919 3.37 × 10−9 825.9
29 3 27 4 - 29 2 27 5 90 791.888 1.23 × 10−9 628.4
21 2 19 6 - 22 1 22 6 90 856.686 3.05 × 10−7 604.1
9 0 9 5 - 8 1 7 5 90 868.634 2.84 × 10−7 245.7
28 2 26 2 - 27 4 23 2 90 905.459 2.57 × 10−8 391.5
5 0 5 8 - 4 0 4 8 90 910.33 2.42 × 10−5 391.6
24 4 20 8 - 24 4 21 7 90 999.685 4.68 × 10−8 693.0
40 5 36 0 - 41 2 39 0 91 005.733 6.98 × 10−8 817.0
17 2 16 3 - 16 3 13 3 91 095.085 5.97 × 10−7 355.3
30 3 28 7 - 31 0 31 8 91 155.32 5.90 × 10−9 829.2
11 1 10 0 - 11 0 11 0 91 188.823 3.22 × 10−6 64.8
36 4 33 4 - 37 2 36 4 91 189.824 3.10 × 10−9 859.3
34 4 31 4 - 35 2 34 4 91 213.789 3.73 × 10−9 793.4
31 5 27 0 - 30 6 24 0 91 296.802 7.77 × 10−7 516.1
20 1 19 8 - 19 3 17 7 93 202.965 6.38 × 10−9 581.1
33 4 30 1 - 34 2 33 1 103 321.687 1.06 × 10−8 556.4
5 2 4 7 - 4 1 3 8 103 326.134 2.76 × 10−9 401.5
33 2 32 0 - 32 3 29 0 103 354.087 1.84 × 10−7 520.8
34 4 31 1 - 35 2 34 1 103 378.41 1.03 × 10−8 587.9
32 2 30 5 - 33 0 33 5 103 395.991 3.64 × 10−9 711.1
36 5 32 1 - 37 3 35 1 103 429.039 1.42 × 10−8 674.0
11 2 9 3- 11 1 10 3 103 456.903 4.86 × 10−6 275.9
30 8 23 3 - 31 7 24 3 103 489.605 9.90 × 10−7 779.4
30 8 22 3 - 31 7 25 3 103 496.344 9.90 × 10−7 779.4
13CH3CHO 37 6 32 -3 - 36 7 29 -3 90 765.097 7.94 × 10−7 918.8
27 7 21 -3 - 28 6 22 -3 90 791.095 7.33 × 10−7 655.2
16 2 14 1 - 15 3 12 1 90 802.2 6.92 × 10−8 132.8
27 7 20 -3 - 28 6 23 -3 90 830.059 7.34 × 10−7 655.2
22 3 20 -3 - 23 0 23 -3 90 904.355 2.60 × 10−8 452.6
5 1 5 0 - 4 1 4 0 90 935.753 2.41 × 10−5 15.4
5 15 1 - 4 1 4 1 90 951.18 2.41 × 10−5 15.4
33 4 30 -3 - 34 2 33 -3 90 961.839 1.73 × 10−8 746.1
5 1 5 - 3- 4 1 4 -3 91 052.078 2.44 × 10−5 221.8
34 4 31 -3 - 35 2 34 -3 91 058.163 1.68 × 10−8 776.8
29 2 27 -2 - 28 4 24 -2 91 172.915 1.78 × 10−8 612.2
25 3 23 -3 - 26 0 26 -3 91 232.409 2.32 × 10−8 517.4
29 3 26 -3 - 29 3 27 -3 91 304.282 6.05 × 10−7 620.5
5 2 4 1 - 4 2 2 1 91 305.92 1.01 × 10−7 22.5
23 1 22 1 - 22 3 19 1 91 313.98 3.30 × 10−8 253.5
32 5 28 0 - 31 6 25 0 91 370.438 8.31 × 10−7 531.6
11 2 10 -2 - 11 1 10 -2 91 386.732 7.84 × 10−7 272.2
39 5 35 0 - 40 3 38 0 91 395.629 8.97 × 10−9 758.9
36 9 27 -3 - 37 8 29 -3 93 187.027 8.16 × 10−7 985.7
5 0 5 1 - 4 0 4 1 93 192.298 2.70 × 10−5 13.5
36 9 28 -3 - 37 8 30 -3 93 194.864 8.16 × 10−7 985.7
39 4 36 -3 - 40 2 39 -3 103 353.904 2.05 × 10−8 943.5
18 3 16 -3 - 19 0 19 -3 103 463.152 4.01 × 10−8 378.7
38 5 34 -2 - 39 2 37 -2 103 484.196 7.87 × 10−8 928.7
12 2 10 -3 - 12 1 11 -3 103 487.851 5.26 × 10−6 285.2
CH3CDO 5 1 5 0 - 4 1 4 0 90 703.205 2.39 × 10−5 14.8
5 15 1 - 4 1 4 1 90 703.424 2.39 × 10−5 14.8
16 3 13 5 - 15 4 12 4 90 707.948 5.88 × 10−8 341.0
5 1 5 3 - 4 1 4 3 90 773.736 2.41 × 10−5 216.4
4 2 2 3 - 4 1 3 3 90 799.825 2.55 × 10−6 217.0
22 2 21 1 - 21 3 18 2 90 823.11 2.02 × 10−7 232.9
10 1 9 5 - 10 0 10 5 90 849.045 2.77 × 10−6 253.5
8 2 6 0 - 8 1 7 0 90 918.912 3.66 × 10−6 39.8
14 3 12 3 - 15 0 15 3 90 926.592 2.93 × 10−8 311.4
17 2 16 1 - 16 3 13 2 90 947.817 4.54 × 10−7 144.3
11 5 6 2 - 12 4 8 2 91 192.805 5.21 × 10−7 102.6
15 2 14 4 - 14 3 12 4 91 214.539 3.12 × 10−7 315.3
22 8 14 5 - 23 7 16 5 91 278.766 6.04 × 10−7 539.7
25 12 13 2 - 24 6 19 4 103 300.073 9.11 × 10−7 539.8
16 11 6 1 - 15 3 13 4 103 316.694 3.40 × 10−7 329.6
2 2 1 4 - 2 1 2 4 103 470.435 2.49 × 10−6 209.1
CH2DCHO 6 3 4 2 - 7 2 6 1 90 671.76 1.70 × 10−7 59.2
5 2 3 1 - 4 2 3 2 90 897.364 4.40 × 10−7 43.7
5 2 3 2 - 4 2 3 1 90 979.724 2.97 × 10−7 43.7
3 1 3 0 - 2 0 2 0 91 090.016 3.43 × 10−6 7.0
13 1 12 2 - 13 0 13 2 91 104.13 3.02 × 10−6 104.7
18 2 16 0 - 18 2 17 0 91 308.321 5.09 × 10−7 162.7
13 1 12 1 - 13 0 13 1 91 334.229 3.06 × 10−6 104.6
6 3 4 1 - 7 2 6 2 91 344.243 5.69 × 10−8 59.3
25 8 18 0 - 26 7 19 0 103 303.817 1.11 × 10−6 409.4
25 8 17 0 - 26 7 20 0 103 308.431 1.11 × 10−6 409.4
16 4 12 0 - 17 2 15 0 103 450.4 1.69 × 10−8 151.2
11 2 10 1 - 11 1 10 2 103 463.833 1.35 × 10−8 87.7
CHD2CHO 6 1 5 2 - 5 1 4 2 103 473.67 3.75 × 10−9 40.1
6 0 6 1 - 5 0 5 1 103 476.11 3.72 × 10−9 17.4
6 0 6 0 - 5 0 5 0 103 480.72 3.72 × 10−9 17.4
CH3CH2OH 39 13 27 1 - 38 14 25 0 90 616.41 4.90 × 10−7 916.5
39 13 26 1 - 38 14 24 0 90 616.41 4.90 × 10−7 916.5
39 3 36 1 - 39 4 36 0 90 634.74 5.11 × 10−6 728.3
47 1 46 2 - 46 1 46 1 90 673.782 1.70 × 10−8 916.6
47 1 46 2 - 46 0 46 1 90 673.816 3.95 × 10−8 916.6
47 2 46 2 - 46 1 46 1 90 674.536 3.95 × 10−8 916.6
47 2 46 2 - 46 0 46 1 90 674.571 1.70 × 10−8 916.6
42 5 38 1 - 43 5 38 2 90 701.878 1.88 × 10−8 844.8
31 8 24 2 - 30 6 24 1 90 724.54 2.48 × 10−8 497.7
28 12 17 2 - 29 11 18 2 90 736.55 7.33 × 10−7 521.5
28 12 16 2 - 29 11 19 2 90 736.571 7.33 × 10−7 521.5
38 6 33 1 - 39 7 33 2 90 809.192 1.68 × 10−8 724.0
19 3 16 1 - 19 2 17 1 90 824.709 5.78 × 10−8 232.3
21 20 1 2 - 21 19 2 0 90 947.962 6.04 × 10−8 694.1
21 20 2 2 - 21 19 3 0 90 947.962 6.04 × 10−8 694.1
21 2 19 1 - 21 2 19 0 90 968.68 7.21 × 10−8 262.0
7 2 6 1 - 6 3 4 0 90 981.716 5.24 × 10−7 89.7
29 2 27 1 - 29 7 23 2 90 992.97 8.40 × 10−8 432.1
14 2 13 2 - 13 3 10 2 91 007.739 9.91 × 10−7 92.6
36 10 27 1 - 35 11 24 1 91 030.651 3.31 × 10−8 737.8
36 10 26 1 - 35 11 25 1 91 030.969 3.31 × 10−8 737.8
18 3 15 1 - 18 2 16 1 91 047.417 5.85 × 10−8 216.2
25 2 24 2 - 24 3 21 2 91 058.798 1.52 × 10−7 272.8
25 11 15 2 - 26 10 16 2 91 204.078 8.20 × 10−7 424.7
25 11 14 2 - 26 10 17 2 91 204.079 8.20 × 10−7 424.7
20 3 17 1 - 20 3 17 0 91 219.35 5.52 × 10−8 249.4
7 2 6 0 - 7 1 7 0 91 241.609 7.12 × 10−9 84.9
30 3 28 2 - 31 0 31 2 91 250.931 1.83 × 10−8 399.7
38 16 22 1 - 38 16 22 0 91 332.886 8.06 × 10−8 990.3
38 16 23 1 - 38 16 23 0 91 332.886 8.06 × 10−8 990.3
31 8 23 2 - 30 6 25 1 93 145.898 3.66 × 10−8 497.7
35 10 26 2 - 34 9 25 0 93 180.157 6.27 × 10−9 655.1
35 10 25 2 - 34 9 26 0 93 183.533 6.27 × 10−9 655.1
25 6 20 1 - 25 6 20 0 103 300.62 4.91 × 10−9 376.3
7 0 7 0 - 6 1 6 0 103 300.759 6.84 × 10−8 79.9
4 2 3 1 - 4 0 4 1 103 320.469 1.28 × 10−8 74.8
34 8 26 1 - 34 8 26 0 103 381.264 9.03 × 10−9 635.1
34 8 27 1 - 34 8 27 0 103 385.983 8.98 × 10−9 635.1
9 2 8 1 - 9 1 9 1 103 387.337 2.99 × 10−8 103.7
37 9 28 1 - 37 9 28 0 103 403.957 2.12 × 10−8 745.6
37 9 29 1 - 37 9 29 0 103 404.936 2.12 × 10−8 745.6
27 5 22 0 - 26 6 20 1 103 422.99 1.25 × 10−6 403.0
15 2 13 0 - 15 0 15 1 103 431.155 1.90 × 10−8 163.3
6 2 5 0 - 5 2 4 0 103 452.151 8.32 × 10−6 79.2
38 11 27 1 - 38 11 27 0 103 457.114 1.75 × 10−8 825.6
38 11 28 1 - 38 11 28 0 103 457.118 1.75 × 10−8 825.6
6 2 5 0 - 6 0 6 0 103 463.245 5.33 × 10−7 79.2
6 0 6 2 - 5 0 5 2 103 480.355 1.26 × 10−8 17.5
9 1 8 0 - 8 2 7 0 103 488.524 7.92 × 10−8 96.5
CH2DCH2OH 44 3 41 - 43 6 38 90 856.753 1.14 × 10−7 811.0
8 2 7 - 8 1 8 90 874.001 3.63 × 10−6 33.4
CH3CHDOH 46 6 40 - 45 9 37 90 764.508 9.58 × 10−8 946.6
11 3 8 - 11 2 9 90 800.322 5.71 × 10−6 64.1
13 2 12 - 12 3 9 90 973.356 8.44 × 10−7 78.6
5 5 1 - 6 4 2 91 219.103 1.43 × 10−7 38.3
5 5 0 - 6 4 3 91 220.883 1.43 × 10−7 38.3
15 9 7 - 16 8 8 91 235.784 5.29 × 10−7 183.0
15 9 6 - 16 8 9 91 235.788 5.29 × 10−7 183.0
10 7 4 - 11 6 5 91 299.292 4.07 × 10−7 96.2
10 7 3 - 11 66 91 299.396 4.07 × 10−7 96.2
7 3 4 - 7 2 5 103 415.2 6.61 × 10−6 32.5
20 2 19 - 19 3 16 103 499.655 3.16 × 10−7 174.2
11 29- 10 3 8 103 508.282 2.08 × 10-6 59.8
CH3OCHO 27 16 12 4 - 28 15 14 4 90 592.278 1.03 × 10−7 580.3
23 3 20 0 - 24 2 23 0 90 649.201 7.44 × 10−9 173.2
33 19 14 2 - 34 18 16 2 90 707.602 1.06 × 10−7 570.2
33 19 15 1 - 34 18 17 1 90 719.908 1.06 × 10−7 570.2
33 19 14 0 - 34 18 17 0 90 740.574 1.06 × 10−7 570.2
33 19 15 0 - 34 18 16 0 90 740.574 1.06 × 10−7 570.2
9 4 6 1- 9 3 6 2 90 876.84 6.31 × 10−8 37.2
17 3 14 5 - 17 2 15 5 90 937.614 1.13 × 10−6 286.2
27 16 11 5 - 28 15 13 5 91 018.326 1.04 × 10−7 580.5
19 5 14 5 - 19 4 15 5 91 089.478 1.38 × 10−6 316.9
36 5 31 3 - 35 7 28 3 91 134.07 2.89 × 10−8 603.3
26 8 19 3 - 25 9 16 3 91 161.894 2.21 × 10−7 437.0
26 8 18 5 - 25 9 16 5 91 164.314 2.14 × 10−7 437.1
36 20 16 5 - 37 19 18 5 91 179.846 1.14 × 10−7 845.3
34 6 29 0 - 35 4 32 0 91 179.968 8.61 × 10−9 377.6
34 6 29 0 - 35 3 32 0 91 194.313 1.29 × 10−8 377.6
9 4 5 0 - 9 3 6 0 91 356.766 1.03 × 10−6 37.2
9 4 5 2 - 9 3 6 2 91 366.495 9.71 × 10−7 37.3
14 2 12 2 - 14 2 13 1 91 381.738 4.08 × 10−7 67.0
10 3 8 1 - 10 1 9 2 93 160.968 2.82 × 10−7 38.5
12 3 10 3 - 12 2 11 3 93 180.635 9.90 × 10−7 239.5
10 3 8 0 - 10 1 9 0 93 190.933 2.83 × 10−7 38.5
43 15 29 4 - 42 16 27 4 103 307.836 2.85 × 10−7 893.2
32 19 13 2 - 33 18 15 2 103 335.016 1.47 × 10−7 550.7
32 19 14 1 - 33 18 16 1 103 342.834 1.47 × 10−7 550.7
25 6 19 5 - 25 5 20 5 103 367.418 2.23 × 10−6 405.1
32 19 13 0 - 33 18 16 0 103 367.795 1.47 × 10−7 550.7
32 19 14 0 - 33 18 15 0 103 367.795 1.47 × 10−7 550.7
24 6 18 0 - 24 5 19 0 103 376.842 2.21 × 10−6 203.8
24 6 18 2 - 24 5 19 2 103 387.2 2.21 × 10−6 203.8
36 12 24 5 - 35 13 22 5 103 456.449 3.03 × 10−7 675.5
8 2 6 2 - 7 2 5 2 103 466.572 1.52 × 10−5 24.6
25 6 19 3 - 25 5 20 3 103 469.71 2.28 × 10−6 405.0
8 2 6 0 - 7 2 5 0 103 478.663 1.52 × 10−5 24.6
CH3OCH3 15 3 12 0 - 144 11 0 90 889.262 1.02 × 10−6 122.5
15 3 12 1 - 14 4 11 1 90 892.26 1.02 × 10−6 122.5
15 3 12 5- 14 4 11 5 90 895.187 1.02 × 10−6 122.5
15 3 12 3 - 144 11 3 90 895.33 1.02 × 10−6 122.5
6 0 6 0 - 5 1 5 0 90 937.508 3.63 × 10−6 19.0
6 0 6 1 - 5 1 5 1 90 938.107 3.63 × 10−6 19.0
6 0 6 5 - 5 1 5 5 90 938.705 3.63 × 10−6 19.0
6 0 6 3 - 5 1 5 3 90 938.707 3.63 × 10−6 19.0
5 3 2 3 - 6 4 2 3 91 164.996 1.15 × 10−7 36.1
5 3 2 1 - 6 4 3 1 91 175.203 1.44 × 10−7 36.1
5 3 2 5 - 6 4 3 5 91 176.676 3.45 × 10−7 36.1
5 3 2 0 - 6 4 3 0 91 184.531 3.46 × 10−7 36.1
5 3 2 3 - 6 4 3 3 91 185.031 2.31 × 10−7 36.2
5 3 2 1 - 6 4 2 1 91 185.221 2.02 × 10−7 36.1
5 3 3 3 - 6 4 2 3 91 223.214 2.31 × 10−7 36.1
5 3 3 1 - 6 4 3 1 91 230.878 2.02 × 10−7 36.1
5 3 3 5 - 6 4 2 5 91 231.569 3.46 × 10−7 36.1
5 3 3 0 - 6 4 2 0 91 239.423 3.47 × 10−7 36.1
5 3 3 1 - 6 4 2 1 91 240.896 1.44 × 10−7 36.1
5 3 3 3 - 6 4 3 3 91 243.249 1.16 × 10−7 36.2
9 0 9 3 - 10 3 8 3 91 345.408 2.47 × 10−8 53.6
9 0 9 5 - 10 3 8 5 91 345.55 2.47 × 10−8 53.6
9 0 9 1 - 10 3 8 1 91 351.871 2.51 × 10−8 53.6
9 0 9 0 - 10 3 8 0 91 358.263 2.53 × 10−8 53.6
32 12 20 3 - 33 13 20 3 103 489.911 1.08 × 10−6 717.6
32 12 21 1 - 33 13 21 1 103 489.975 1.08 × 10−6 717.6
32 12 20 0 - 33 13 21 0 103 490.039 1.08 × 10−6 717.6
32 12 21 0 - 33 13 20 0 103 490.039 1.08 × 10−6 717.6
32 12 20 5 - 33 13 21 5 103 490.157 1.08 × 10−6 717.6
32 12 21 5 - 33 13 20 5 103 490.157 1.08 × 10−6 717.6
32 12 20 1 - 33 13 20 1 103 490.221 1.08 × 10−6 717.6
32 12 21 3 - 33 13 21 3 103 490.403 1.08 × 10−6 717.6
CH3COCH3 41 27 14 0 - 41 26 15 0 90 595.197 2.62 × 10−5 708.7
20 17 3 2 - 20 16 4 2 90 598.617 1.28 × 10−5 186.7
20 17 4 2 - 20 16 5 2 90 636.946 1.29 × 10−5 186.7
20 17 3 3 - 20 16 4 3 90 688.355 1.29 × 10−5 186.8
13 3 10 1 - 13 2 11 1 90 690.157 9.47 × 10−6 59.9
13 4 10 1 - 13 3 11 1 90 690.212 9.47 × 10−6 59.9
9 7 2 3 - 8 8 0 3 90 808.887 4.05 × 10−7 38.5
27 19 8 1 - 27 18 10 1 90 812.649 6.42 × 10−7 315.8
12 2 10 2 - 12 1 11 2 90 841.133 7.02 × 10−6 48.5
12 3 10 2 - 12 2 11 2 90 841.14 7.02 × 10−6 48.5
12 2 10 3 - 12 1 11 3 90 841.209 7.02 × 10−6 48.5
12 3 10 3 - 12 2 11 3 90 841.217 7.02 × 10−6 48.5
13 3 10 0 - 13 2 11 0 90 842.133 9.52 × 10−6 59.8
13 4 10 0 - 13 3 11 0 90 842.19 9.53 × 10−6 59.8
20 17 4 1 - 20 16 5 1 90 855.834 1.29 × 10−5 186.7
13 6 7 1 - 12 9 4 1 90 879.456 1.57 × 10−7 70.3
7 3 5 3 - 6 2 4 3 90 884.785 2.10 × 10−5 19.7
7 3 5 2 - 6 2 4 2 90 889.558 2.10 × 10−5 19.7
20 17 3 1 - 20 16 4 1 90 927.486 1.29 × 10−5 186.8
26 19 8 3 - 26 18 9 3 90 930.919 1.63 × 10−5 296.2
7 3 5 1 - 6 2 4 1 90 936.196 2.10 × 10−5 19.6
23 12 11 2 - 23 11 12 2 90 947.328 2.04 × 10−5 218.4
23 12 11 3 - 23 11 12 3 90 950.792 2.04 × 10−5 218.4
27 19 8 3 - 27 18 10 3 90 959.492 1.83 × 10−6 315.8
23 12 11 1 - 23 11 12 1 90 964.992 2.04 × 10−5 218.4
9 7 3 3 - 8 8 1 3 90 965.369 4.04 × 10−7 38.3
41 27 14 1 - 41 26 15 1 90 972.394 2.64 × 10−5 708.7
22 8 14 1 - 21 11 11 1 90 977.509 7.34 × 10−8 183.5
23 12 11 0 - 23 11 12 0 90 981.426 2.04 × 10−5 218.4
7 3 5 0 - 6 2 4 0 90 985.117 2.10 × 10−5 19.5
12 2 10 1 - 12 1 11 1 91 005.085 7.06 × 10−6 48.4
12 3 10 1 - 12 2 11 1 91 005.092 7.06 × 10−6 48.4
9 7 2 1 - 8 8 0 1 91 057.153 3.53 × 10−7 38.4
11 1 10 2 - 11 0 11 2 91 077.508 3.96 × 10−6 37.8
11 2 10 2- 11 1 11 2 91 077.509 3.96 × 10−6 37.8
11 1 10 3 - 11 0 11 3 91 077.598 3.96 × 10−6 37.8
11 2 10 3 - 11 1 11 3 91 077.598 3.96 × 10−6 37.8
23 18 5 2 - 23 17 6 2 91 131.97 1.70 × 10−5 238.0
22 9 14 1 - 21 10 11 1 91 132.382 7.38 × 10−8 183.5
20 17 3 0 - 20 16 4 0 91 146.721 1.30 × 10−5 186.7
12 2 10 0 - 12 1 11 0 91 168.75 7.11 × 10−6 48.3
12 3 10 0 - 12 2 11 0 91 168.757 7.11 × 10−6 48.3
20 17 4 0 - 20 16 5 0 91 183.074 1.30 × 10−5 186.7
41 25 16 2 - 41 24 17 2 91 202.244 2.72 × 10−5 700.6
41 25 16 3 - 41 24 17 3 91 205.905 2.72 × 10−5 700.6
11 1 10 1 - 11 0 11 1 91 252.28 3.99 × 10−6 37.7
11 2 10 1 - 11 1 11 1 91 252.281 3.99 × 10−6 37.7
41 27 14 2 - 41 26 15 2 91 294.888 2.67 × 10−5 708.7
23 18 6 3 - 23 17 7 3 91 296.205 1.70 × 10−5 237.9
41 25 16 1 - 41 24 17 1 91 318.968 2.73 × 10−5 700.7
41 27 14 3 - 41 26 15 3 91 393.556 2.66 × 10−5 708.7
9 6 4 3 - 8 7 1 3 93 175.842 5.69 × 10−7 36.6
25 19 7 1 - 25 18 7 1 93 183.007 1.96 × 10−6 277.6
8 5 3 1 - 8 2 6 1 103 297.162 1.37 × 10−7 29.4
31 22 10 2 - 31 21 11 2 103 298.616 3.10 × 10−5 415.4
24 10 15 1 - 23 11 12 1 103 309.761 1.14 × 10−7 219.0
31 22 10 1 - 31 21 11 1 103 352.24 3.07 × 10−5 415.4
42 28 14 1 - 42 27 15 1 103 365.841 3.62 × 10−5 745.1
31 22 10 0 - 31 21 11 0 103 425.624 3.11 × 10−5 415.5
CH3COOH 9 5 4 0 0 - 8 7 1 0 0 90 619.38 1.29 × 10−8 40.6
21 13 9 0 2 - 20 16 4 0 1 90 638.822 4.29 × 10−9 207.8
22 8 14 0 1 - 21 10 11 0 2 90 670.076 4.28 × 10−9 203.4
22 9 14 0 1 - 21 10 11 0 2 90 670.227 1.80 × 10−8 203.4
23 17 6 0 1 - 23 16 7 0 2 90 689.582 4.84 × 10−6 260.4
35 13 23 0 2 - 34 15 20 0 1 90 716.134 2.96 × 10−9 496.3
35 12 23 0 2 - 34 15 20 0 1 90 716.134 1.12 × 10−8 496.3
35 12 23 0 2 - 34 14 20 0 1 90 716.15 2.96 × 10−9 496.3
35 13 23 0 2 - 34 14 20 0 1 90 716.15 1.12 × 10−8 496.3
8 6 2 0 0 - 8 4 5 0 0 90 727.049 2.18 × 10−8 34.4
6 3 4 0 1 - 5 2 3 0 2 90 757.201 4.46 × 10−6 17.0
13 7 7 0 0 - 12 9 3 0 0 90 762.796 2.50 × 10−9 78.4
9 3 6 0 0 -8 4 4 0 0 90 771.09 2.25 × 10−9 36.3
36 26 10 0 0 - 35 29 6 0 0 90 852.622 1.11 × 10−9 623.9
27 19 8 0 1 - 27 18 9 0 2 90 859.346 5.46 × 10−6 351.7
10 8 3 0 0 - 10 5 5 0 0 90 898.339 1.21 × 10−7 52.9
8 6 2 0 0 - 7 7 0 0 0 90 901.78 1.30 × 10−7 34.4
25 13 13 0 0 - 24 16 8 0 0 90 917.361 3.12 × 10−9 280.1
22 14 9 0 2 - 21 17 4 0 1 90 947.862 3.54 × 10−9 229.2
35 19 16 0 0 - 34 24 11 0 0 90 949.971 1.58 × 10−9 558.0
15 9 6 0 0 - 14 12 2 0 0 90 983.691 3.65 × 10−9 108.9
44 28 16 0 0 - 44 27 17 0 0 90 987.155 7.54 × 10−6 901.4
4 3 1 0 2 - 3 2 2 0 1 91 024.622 1.97 × 10−6 9.4
7 5 2 0 0 - 7 3 5 0 0 91 062.482 1.18 × 10−8 26.6
8 6 2 0 0 - 8 3 5 0 0 91 071.232 1.01 × 10−7 34.4
12 8 5 0 0 - 11 10 2 0 0 91 077.987 2.76 × 10−9 71.2
23 17 7 0 0 - 23 16 8 0 0 91 088.715 4.68 × 10−6 259.9
38 25 13 0 2 - 38 24 14 0 1 91 102.138 6.82 × 10−6 678.6
16 7 9 0 0 - 16 7 10 0 0 91 104.88 7.50 × 10−7 115.2
16 7 9 0 0 - 16 6 10 0 0 91 109.457 4.22 × 10−6 115.2
33 20 13 0 2 - 33 19 14 0 1 91 118.246 6.41 × 10−6 507.8
22 12 10 0 1 - 22 12 11 0 2 91 139.444 8.11 × 10−7 224.9
7 5 2 0 0 - 7 2 5 0 0 91 145.635 5.62 × 10−8 26.6
9 7 2 0 1 -9 5 5 0 2 91 159.53 5.66 × 10−8 42.9
16 8 9 0 0 - 16 7 10 0 0 91 190.673 4.23 × 10−6 115.2
16 8 9 0 0 - 16 6 10 0 0 91 195.251 7.52 × 10−7 115.2
8 4 4 0 0 - 7 6 2 0 0 91 196.807 1.85 × 10−8 32.0
27 14 14 0 0 - 26 17 9 0 0 91 250.365 2.62 × 10−9 325.9
6 3 3 0 0 - 5 4 2 0 0 91 269.118 1.58 × 10−6 18.9
21 16 6 0 1 - 21 15 7 0 2 91 299.04 4.57 × 10−6 220.0
25 18 7 0 2 - 25 17 8 0 1 91 334.072 5.25 × 10−6 304.3
23 15 9 0 0 - 23 13 10 0 0 91 339.865 5.76 × 10−7 251.5
30 8 23 0 2 - 31 5 26 0 1 91 340.082 1.66 × 10−9 333.7
30 7 23 0 2 - 31 6 26 0 1 91 340.082 1.66 × 10−9 333.7
17 12 5 0 0 - 17 10 7 0 0 91 354.78 8.80 × 10−8 142.6
16 7 9 0 2 - 16 7 10 0 1 91 372.165 7.96 × 10−7 115.0
16 7 9 0 2 - 16 6 10 0 1 91 380.62 4.25 × 10−6 115.0
21 14 8 0 1 - 21 12 9 0 2 91 402.908 4.92 × 10−7 211.6
5 3 3 0 0 - 4 1 3 0 0 103 295.419 3.09 × 10−9 13.2
37 13 24 0 1 - 36 16 21 0 2 103 296.257 1.76 × 10−8 557.0
37 14 24 0 1 - 36 16 21 0 2 103 296.257 4.57 × 10−9 557.0
37 14 24 0 1 - 36 15 21 0 2 103 296.268 1.76 × 10−8 557.0
37 13 24 0 1 - 36 15 21 0 2 103 296.268 4.57 × 10−9 557.0
46 30 16 0 0 - 46 29 17 0 0 103 322.329 1.03 × 10−5 987.8
39 26 13 0 2 - 39 25 14 0 1 103 324.61 9.26 × 10−6 716.2
17 13 4 0 0 - 16 15 1 0 0 103 347.172 1.82 × 10−9 145.9
25 15 11 0 2 - 25 13 12 0 1 103 356.352 1.15 × 10−6 290.6
14 4 10 0 0 - 1 4 4 11 0 0 103 356.454 8.11 × 10−7 80.3
14 4 10 0 0 - 14 3 11 0 0 103 356.459 4.22 × 10−6 80.3
14 5 10 0 0 - 14 4 11 0 0 103 356.671 4.22 × 10−6 80.3
14 5 10 0 0 - 14 3 11 0 0 103 356.676 8.11 × 10−7 80.3
23 18 6 0 0 - 23 17 7 0 0 103 357.115 6.18 × 10−6 264.9
37 25 12 0 0 - 37 24 13 0 0 103 369.818 8.93 × 10−6 647.3
24 9 15 0 2 - 23 11 12 0 1 103 397.728 6.75 × 10−9 242.8
24 10 15 0 2 - 23 11 12 0 1 103 397.836 2.84 × 10−8 242.8
30 20 11 0 0 - 30 19 12 0 0 103 402.047 8.44 × 10−6 426.4
38 10 29 0 0 - 39 7 32 0 0 103 406.702 2.41 × 10−9 531.8
38 9 29 0 0 - 39 8 32 0 0 103 406.702 2.41 × 10−9 531.8
4 2 2 0 0 - 3 1 3 0 0 103 412.258 5.21 × 10−7 9.3
18 14 5 0 0 - 17 16 2 0 0 103 452.707 1.38 × 10−9 163.5
6 4 2 0 1 - 5 4 1 0 2 103 468.297 2.68 × 10−6 19.3
15 5 10 0 1 - 15 5 11 0 2 103 469.421 9.90 × 10−7 94.9
15 5 10 0 1 - 15 4 11 0 2 103 469.491 4.83 × 10−6 94.9
15 6 10 0 1 - 15 5 11 0 2 103 471.5 4.83 × 10−6 94.9
15 6 10 0 1 - 15 4 11 0 2 103 471.57 9.90 × 10−7 94.9
34 24 11 0 0 - 33 27 6 0 0 103 481.533 2.07 × 10−9 553.7
4 2 2 0 0 - 3 0 3 0 0 103 486.332 1.19 × 10−7 9.3
CH2OHCHO 11 2 10 - 11 1 11 90 591.344 5.85 × 10−6 38.2
4 2 2 - 3 1 3 90 785.464 6.54 × 10−6 8.0
11 4 8 -11 3 9 90 922.214 1.24 × 10−5 46.5
32 11 22 - 31 12 19 90 940.226 2.43 × 10−6 368.0
32 11 21 - 31 12 20 90 977.093 2.43 × 10−6 368.0
43 16 28 - 42 17 25 91 277.849 2.30 × 10−6 682.0
43 16 27 - 42 17 26 91 277.921 2.30 × 10−6 682.0
10 0 10 - 9 1 9 103 391.285 2.79 × 10−5 28.3
15 4 12 - 15 3 13 103 461.311 1.78 × 10−5 76.8
13CH2OHCHO 49 19 31 - 48 20 28 90 623.698 2.17 × 10−6 891.0
49 19 30 - 48 20 29 90 623.7 2.17 × 10−6 891.0
23 5 18 - 23 4 19 90 629.152 1.69 × 10−5 171.7
24 6 18 - 24 5 19 90 745.683 1.83 × 10−5 190.0
33 20 13 - 34 19 16 90 765.157 1.15 × 10−6 546.9
33 20 14 - 34 19 15 90 765.157 1.15 × 10−6 546.9
6 4 3 - 7 1 6 90 791.284 1.47 × 10−8 21.1
23 3 20 - 24 2 23 90 833.934 7.95 × 10−8 161.2
12 3 10 - 12 1 11 91 019.113 9.70 × 10−9 48.3
17 3 14 - 17 2 15 91 123.479 1.24 × 10−5 93.1
18 13 5 - 19 12 8 91 151.742 7.59 × 10−7 194.7
18 13 6 - 19 12 7 91 151.742 7.59 × 10−7 194.7
25 6 19 - 25 5 20 91 236.931 1.88 × 10−5 204.6
12 4 9 - 12 3 10 91 277.72 1.26 × 10−5 52.7
9 7 3 - 8 7 2 103 285.896 1.65 × 10−7 53.9
9 7 2 -8 7 1 103 285.9 1.65 × 10−7 53.9
37 13 25 - 36 14 22 103 343.428 3.52 × 10−6 489.6
37 13 24 - 36 14 23 103 349.948 3.52 × 10−6 489.6
9 6 4 - 8 6 3 103 420.473 2.33 × 10−7 46.2
9 6 3 - 8 6 2 103 420.752 2.33 × 10−7 46.2
26 8 18 - 25 9 17 103 459.303 3.85 × 10−6 233.1
52 8 44 - 53 7 47 103 468.404 2.66 × 10−7 815.0
CHDOHCHO 8 5 4 - 7 5 3 90 593.937 1.71 × 10−7 33.1
22 16 6 - 23 15 9 90 597.888 6.78 × 10−7 276.4
22 16 7 - 23 15 8 90 597.888 6.78 × 10−7 276.4
8 5 3 - 7 5 2 90 599.345 1.71 × 10−7 33.1
3 3 0 - 2 2 1 90 655.047 1.65 × 10−5 8.2
8 3 6 - 7 3 5 90 678.44 2.41 × 10−7 24.5
46 8 39 - 47 5 42 90 679.401 1.48 × 10−7 625.6
17 3 14 - 17 2 15 90 722.053 1.16 × 10−5 91.2
20 15 5 - 21 14 8 90 728.937 6.15 × 10−7 236.2
20 15 6 - 21 14 7 90 728.937 6.15 × 10−7 236.2
23 5 18 - 23 4 19 90 751.425 1.59 × 10−5 168.3
9 0 9 - 8 1 8 90 833.314 1.85 × 10−5 22.7
18 14 4 - 19 13 7 90 851.935 5.40 × 10−7 199.3
18 14 5 - 19 13 6 90 851.935 5.40 × 10−7 199.3
8 4 5 - 7 4 4 90 856.595 2.12 × 10−7 28.3
16 13 3 - 17 12 6 90 964.082 4.53 × 10−7 165.7
16 13 4 - 17 12 5 90 964.082 4.53 × 10−7 165.7
20 4 16 - 20 3 17 91 001.685 1.40 × 10−5 126.9
8 4 4 - 7 4 3 91 021.872 2.13 × 10−7 28.3
14 12 2 - 15 11 5 91 062.071 3.52 × 10−7 135.3
14 12 3 - 15 11 4 91 062.071 3.52 × 10−7 135.3
12 11 1 - 13 10 4 91 141.943 2.36 × 10−7 108.1
12 11 2 - 13 10 3 91 141.943 2.36 × 10−7 108.1
24 3 21 - 25 2 24 91 154.596 6.48 × 10−8 170.4
10 10 1 - 11 9 2 91 198.912 1.11 × 10−7 84.2
10 10 0 - 11 9 3 91 198.912 1.11 × 10−7 84.2
9 1 9 - 8 1 8 91 353.121 2.83 × 10−7 22.7
52 8 44 - 53 7 47 93 165.385 1.71 × 10−7 797.6
aGg-(CH2OH)2 8 1 7 1 - 7 1 6 0 90 593.579 1.61 × 10−5 19.1
35 8 28 0 - 35 7 28 1 90 635.988 3.82 × 10−7 343.2
20 1 19 0 - 19 2 17 1 90 642.19 6.48 × 10−8 101.7
14 5 10 1 - 14 4 11 1 90 662.384 2.41 × 10−6 64.3
32 11 22 0 - 31 12 20 1 90 674.452 1.02 × 10−7 319.4
18 3 16 0 - 17 4 14 1 90 675.102 5.45 × 10−8 88.0
32 11 21 0 - 31 12 19 1 90 675.776 1.02 × 10−7 319.4
35 23 12 1 - 36 22 15 1 90 680.757 1.66 × 10−7 569.3
35 23 13 1 - 36 22 14 1 90 680.757 1.66 × 10−7 569.3
11 5 6 0 - 1 1 4 7 0 90 683.206 1.88 × 10−6 44.8
11 5 6 1- 11 4 7 1 90 686.174 1.97 × 10−6 45.1
33 22 11 0 - 34 21 14 0 90 701.431 1.30 × 10−7 513.0
33 22 12 0 - 34 21 13 0 90 701.431 1.30 × 10−7 513.0
26 4 22 0 - 26 4 23 1 90 726.496 8.82 × 10−7 184.8
14 5 10 0 - 14 4 11 0 90 731.469 1.99 × 10−6 64.0
15 5 11 0 - 15 4 12 0 90 752.358 2.03 × 10−6 71.4
53 10 43 0 - 53 10 44 1 90 785.844 7.06 × 10−7 762.7
16 3 14 1 - 16 1 15 0 90 802.123 6.80 × 10−7 71.5
33 22 11 1 - 34 21 14 1 90 839.672 1.60 × 10−7 513.4
33 22 12 1 - 34 21 13 1 90 839.672 1.60 × 10−7 513.4
13 5 9 1 - 13 4 10 1 90 852.643 2.23 × 10−6 57.4
13 5 9 0 - 13 4 10 0 90 857.67 1.95 × 10−6 57.1
31 21 10 0 - 32 20 13 0 90 864.536 1.26 × 10−7 460.0
31 21 11 0 - 32 20 12 0 90 864.536 1.26 × 10−7 460.0
15 4 11 1 - 15 3 13 0 90 866.003 2.69 × 10−7 67.7
20 5 16 0 - 19 6 14 1 90 918.748 1.89 × 10−7 116.1
30 10 21 0 - 29 11 19 1 90 926.845 1.06 × 10−7 278.1
30 10 20 0 - 29 11 18 1 90 933.622 1.05 × 10−7 278.1
19 4 16 1 - 19 3 17 1 90 968.215 1.86 × 10−6 101.9
16 5 12 0 - 16 4 13 0 90 992.142 2.09 × 10−6 79.4
58 11 47 0 - 58 11 48 1 90 996.168 6.94 × 10−7 911.4
31 21 10 1 - 32 20 13 1 90 996.852 1.54 × 10−7 460.4
31 21 11 1 - 32 20 12 1 90 996.852 1.54 × 10−7 460.4
17 4 13 0 - 16 5 11 1 91 008.128 2.61 × 10−7 84.1
29 20 9 0 - 30 19 12 0 91 025.255 1.20 × 10−7 410.0
29 20 10 0 - 30 19 11 0 91 025.255 1.20 × 10−7 410.0
39 15 25 1 - 38 16 23 0 91 041.27 8.54 × 10−8 494.3
12 5 8 0 - 12 4 9 0 91 067.16 1.92 × 10−6 50.7
12 5 8 1 - 12 4 9 1 91 076.809 2.13 × 10−6 51.0
25 4 21 0 - 25 3 22 0 91 106.286 2.05 × 10−6 171.7
31 7 24 1 - 31 6 25 1 91 112.101 3.06 × 10−6 270.7
29 20 9 1 - 30 19 12 1 91 151.433 1.47 × 10−7 410.3
29 20 10 1 - 30 19 11 1 91 151.433 1.47 × 10−7 410.3
27 19 8 0 - 28 18 11 0 91 182.665 1.14 × 10−7 362.9
27 19 9 0 - 28 18 10 0 91 182.665 1.13 × 10−7 362.9
14 3 11 1 - 13 4 10 1 91 186.341 6.58 × 10−7 57.4
16 3 14 1 - 15 4 12 0 91 213.836 1.30 × 10−7 71.5
14 3 11 0 - 13 4 10 0 91 224.675 4.15 × 10−7 57.1
28 9 20 0 - 27 10 18 1 91 234.81 1.11 × 10−7 239.8
10 5 5 0 - 10 4 6 0 91 244.026 1.81 × 10−6 39.3
10 5 5 1 - 10 4 6 1 91 253.037 1.92 × 10−6 39.7
28 9 19 0 - 27 10 17 1 91 267.756 1.10 × 10−7 239.8
27 19 8 1 - 28 18 11 1 91 302.508 1.39 × 10−7 363.2
27 19 9 1 - 28 18 10 1 91 302.508 1.39 × 10−7 363.2
11 5 7 0 -11 4 8 0 91 308.601 1.87 × 10−6 44.7
11 5 7 1- 11 4 8 1 91 321.795 2.05 × 10−6 45.1
16 5 12 1 - 16 4 13 1 91 327.482 1.50 × 10−6 79.7
25 18 7 0 - 26 17 10 0 91 335.784 1.06 × 10−7 318.7
25 18 8 0 - 26 17 9 0 91 335.784 1.06 × 10−7 318.7
18 4 15 1 - 17 5 12 1 91 340.39 4.62 × 10−7 92.6
37 14 24 1 - 36 15 22 0 91 349.668 8.79 × 10−8 442.3
37 14 23 1 - 36 15 21 0 91 349.672 8.79 × 10−8 442.3
15 1 14 1 - 15 1 15 0 93 180.613 3.17 × 10−7 59.9
18 2 16 1 - 17 4 14 1 93 181.585 4.49 × 10−8 88.2
19 1 18 1 - 18 2 16 0 103 296.497 1.03 × 10−7 92.8
25 7 19 0 - 24 8 17 1 103 307.653 2.11 × 10−7 184.5
19 2 17 1 - 19 2 18 0 103 341.273 2.55 × 10−7 97.4
17 6 11 0 - 17 5 13 1 103 365.434 4.16 × 10−7 93.1
15 6 10 0 - 15 5 10 1 103 477.405 5.87 × 10−7 76.8
30 10 21 1 - 29 11 19 0 103 489.245 1.47 × 10−7 278.4
30 10 20 1 - 29 11 18 0 103 496.358 1.48 × 10−7 278.4
gGg-(CH2OH)2 19 2 18 0 - 18 3 16 1 90 619.203 6.90 × 10−7 91.9
9 5 4 1 - 9 4 5 1 90 625.64 3.63 × 10−6 34.2
9 5 4 0 - 9 4 5 0 90 637.706 3.50 × 10−6 34.1
22 6 17 0 - 22 5 17 1 90 710.878 3.12 × 10−6 141.6
9 5 5 1- 9 4 6 1 90 750.006 3.54 × 10−6 34.2
9 5 5 0 - 9 4 6 0 90 761.349 3.62 × 10−6 34.1
17 3 15 0 - 16 4 13 1 90 849.293 1.24 × 10−6 78.8
19 15 4 1 - 20 14 6 0 90 855.162 1.57 × 10−7 202.0
19 15 5 1 - 20 14 7 0 90 855.162 1.57 × 10−7 202.0
8 5 3 1 -8 4 4 1 90 862.788 3.34 × 10−6 29.8
8 5 3 0 - 8 4 4 0 90 874.028 3.28 × 10−6 29.7
8 5 4 1 - 8 4 5 1 90 911.505 3.31 × 10−6 29.8
8 5 4 0 - 8 4 5 0 90 922.458 3.32 × 10−6 29.7
16 1 15 0 - 16 0 16 0 90 930.932 1.45 × 10−6 66.7
11 5 7 1 - 11 4 7 0 90 988.303 3.83 × 10−6 44.5
7 5 2 1 - 7 4 3 1 91 016.495 2.96 × 10−6 25.9
7 5 2 0 - 7 4 3 0 91 027.312 2.92 × 10−6 25.8
7 5 3 1 - 7 4 4 1 91 032.962 2.95 × 10−6 25.9
7 5 3 0 - 7 4 4 0 91 043.681 2.93 × 10−6 25.8
4 3 2 1 - 3 2 1 1 91 101.828 4.93 × 10−6 9.3
6 5 1 1 - 6 4 2 1 91 113.072 2.40 × 10−6 22.5
4 3 2 0 -3 2 1 0 91 113.703 4.72 × 10−6 9.3
17 14 3 1 - 18 13 5 0 91 113.915 1.32 × 10−7 169.9
17 14 4 1 - 18 13 6 0 91 113.915 1.31 × 10−7 169.9
6 5 2 1 - 6 4 3 1 91 117.61 2.39 × 10−6 22.5
6 5 1 0 - 6 4 2 0 91 123.664 2.37 × 10−6 22.4
17 5 12 0 - 17 4 14 1 91 125.215 4.19 × 10−6 87.2
6 5 2 0 - 6 4 3 0 91 128.176 2.37 × 10−6 22.4
16 1 15 1 - 16 0 16 1 91 152.424 1.69 × 10−6 66.8
5 5 0 1 - 5 4 1 1 91 170.801 1.52 × 10−6 19.5
5 5 1 1 - 5 4 2 1 91 171.716 1.52 × 10−6 19.5
41 6 35 1 - 40 9 32 1 91 177.349 1.31 × 10−7 446.6
5 5 0 0 - 5 4 1 0 91 181.28 1.50 × 10−6 19.5
5 5 1 0 -5 4 2 0 91 182.189 1.50 × 10−6 19.5
30 5 25 0 - 30 5 26 1 91 231.701 3.36 × 10−7 244.5
41 6 35 0 - 40 9 32 0 91 257.694 1.21 × 10−7 446.6
18 5 14 1 - 18 4 15 1 91 262.747 4.24 × 10−6 96.0
18 5 14 0 - 18 4 15 0 91 268.437 4.70 × 10−6 96.0
13 5 8 1 - 13 4 10 0 91 275.54 3.05 × 10−6 56.7
14 5 9 1- 14 4 11 0 91 280.948 3.02 × 10−6 63.6
18 3 16 0 - 18 1 17 1 91 306.616 1.57 × 10−6 87.5
9 2 8 1 - 8 2 7 0 91 332.324 6.59 × 10−6 23.8
31 7 24 1 - 31 6 25 1 91 355.815 6.00 × 10−6 268.3
15 13 2 1 - 16 12 4 0 91 361.122 1.01 × 10−7 140.7
15 13 3 1 - 16 12 5 0 91 361.122 1.01 × 10−7 140.7
9 4 5 1 - 8 4 4 0 93 162.746 5.77 × 10−6 29.8
17 3 15 1 - 16 4 13 0 93 172.871 1.32 × 10−6 78.9
18 5 13 0 - 18 4 15 1 93 190.697 3.45 × 10−6 96.1
10 4 7 1 - 9 4 6 0 103 372.306 8.30 × 10−6 34.7
18 4 14 0 - 18 3 16 1 103 426.616 1.89 × 10−6 92.5
22 4 19 0 - 22 2 20 1 103 438.467 5.12 × 10−6 131.6
22 2 21 0 - 21 2 19 0 103 457.183 1.01 × 10−7 121.0
19 3 17 0 - 18 4 15 1 103 488.002 1.74 × 10−6 96.6
D2CO 5 1 4 - 5 1 5 91 246.233 1.61 × 10−6 49.6
t-HCOOH 34 4 30 - 34 4 31 103 423.53 2.60 × 10−7 700.5
c-C2H4O 11 6 5 - 11 5 6 90 842.056 8.21 × 10−6 137.2
21 14 7 - 21 13 8 91 160.793 1.21 × 10−5 492.8
c-C2H3DO 9 5 5 - 9 3 6 90 667.609 1.17 × 10−7 83.6
7 2 5 - 7 2 6 90 683.057 9.45 × 10−8 48.3
7 2 5 - 7 1 6 90 710.475 4.70 × 10−6 48.3
10 8 2 - 10 7 3 90 781.87 6.42 × 10−6 113.1
13 8 6 - 12 11 1 90 852.748 1.17 × 10−9 174.4
12 7 6 - 11 10 1 91 140.581 1.69 × 10−9 147.5
13 2 11 - 12 5 8 91 153.128 1.10 × 10−8 141.1
13 3 11- 12 4 8 91 366.508 1.10 × 10−8 141.1
HC3N 10 - 9 90 979.023 5.81 × 10−5 24.0
CH3CH2CN 35 5 31 - 36 2 34 90 800.771 6.07 × 10−8 299.2
49 7 43 - 50 5 46 90 949.453 2.17 × 10−8 581.9
58 8 51 - 59 6 54 90 998.392 2.24 × 10−8 807.6
27 2 25 - 27 2 26 91 008.34 5.49 × 10−7 169.8
29 3 26 - 29 2 27 91 018.22 5.25 × 10−6 199.1
48 7 41 - 47 8 40 91 161.765 1.09 × 10−6 560.8
61 3 58 - 60 5 55 91 196.7 3.17 × 10−8 828.0
36 2 34 - 35 4 31 91 281.468 7.96 × 10−8 294.8
35 3 33 - 36 1 36 91 284.048 5.56 × 10−9 280.5
14 3 12 - 15 0 15 91 342.464 3.11 × 10−8 55.2
35 3 33 - 36 0 36 91 350.299 2.83 × 10−8 280.5
39 2 37 - 40 1 40 93 156.345 2.49 × 10−8 343.8
39 2 37 - 40 0 40 93 181.535 4.84 × 10−9 343.8
21 7 15 - 22 6 16 103 384.573 1.23 × 10−6 153.8
21 7 14 - 22 6 17 103 385.42 1.23 × 10−6 153.8
60 4 57 - 59 5 54 103 417.147 2.63 × 10−7 802.3
HOCH2CN 38 2 36 0 - 39 1 39 0 90 597.603 5.26 × 10−8 338.5
25 2 23 0 - 25 1 24 0 90 619.344 4.38 × 10−6 151.6
18 4 14 0 - 18 3 16 1 90 635.379 2.87 × 10−6 98.0
36 8 29 0 - 37 7 30 0 90 753.122 1.17 × 10−6 383.8
36 8 28 0 - 37 7 31 0 90 757.105 1.17 × 10−6 383.8
19 4 15 0 - 19 3 17 1 90 808.881 2.86 × 10−6 106.4
49 5 45 1 - 50 2 48 1 90 829.279 8.35 × 10−8 583.4
23 4 19 1 - 24 2 22 1 90 918.82 1.95 × 10−7 149.9
29 5 25 1 - 30 4 27 0 90 932.471 1.27 × 10−6 232.8
23 2 21 0 - 23 1 23 1 90 938.751 8.97 × 10−7 129.5
8 0 8 1 - 8 1 8 0 90 948.488 6.84 × 10−6 21.3
8 1 8 1 - 7 2 6 0 90 973.549 8.01 × 10−7 22.3
20 4 16 0 - 20 3 18 1 91 039.63 2.87 × 10−6 115.3
42 2 40 0 - 41 4 37 0 91 089.387 1.69 × 10−7 410.4
56 7 50 1 - 55 8 47 1 91 170.271 1.30 × 10−6 780.4
49 5 45 0 - 50 2 48 0 91 212.431 1.20 × 10−7 578.4
10 0 10 1 - 9 0 9 1 91 244.602 2.25 × 10−5 29.6
35 630 1 -36 5 32 0 91 280.978 1.27 × 10−6 334.4
10 0 10 0 - 9 0 9 0 91 282.104 2.27 × 10−5 24.2
29 2 27 1 - 29 2 28 1 91 307.51 1.12 × 10−7 206.3
21 4 17 0 - 21 3 19 1 91 343.484 2.87 × 10−6 124.6
34 3 32 0 - 33 4 29 0 93 175.688 1.03 × 10−6 276.0
16 1 15 0 - 15 1 15 1 93 179.831 4.57 × 10−7 62.8
30 9 21 0 - 31 8 23 1 93 190.634 9.50 × 10−7 318.3
30 9 22 0 - 31 8 24 1 93 190.64 9.50 × 10−7 318.3
35 2 33 0 - 34 3 31 1 103 318.063 3.15 × 10−6 288.9
45 3 42 1 - 45 3 42 0 103 318.312 9.15 × 10−8 482.2
59 9 51 1 - 58 10 49 0 103 334.357 1.76 × 10−6 901.2
59 9 50 1 - 58 10 48 0 103 341.424 1.76 × 10−6 901.2
20 2 18 0 - 19 2 18 1 103 352.311 7.48 × 10−8 99.7
21 4 17 1 - 22 3 19 0 103 384.207 1.71 × 10−6 130.0
32 2 30 1 - 32 2 30 0 103 402.141 1.77 × 10−6 248.2
27 4 23 1 - 26 5 21 0 103 421.493 1.71 × 10−6 195.2
57 7 50 0 - 56 8 49 0 103 437.673 1.87 × 10−6 800.8
46 8 38 1 - 47 7 40 0 103 440.794 1.79 × 10−6 572.8
48 4 44 1 - 48 4 44 0 103 506.105 1.08 × 10−7 552.9
NH2CHO 15 3 12 - 16 1 15 91 136.103 4.85 × 10−8 149.5
36 5 32 - 35 6 29 103 296.485 7.38 × 10−7 755.7
20 5 16 - 21 4 17 103 446.144 7.16 × 10−7 288.6
CH3SH 1 -1 1 1 - 0 0 0 1 90 637.359 7.97 × 10−7 5.8
12 -1 12 4 - 11 -2 10 4 91 128.19 3.80 × 10−7 571.2
9 1 8 1 - 9 0 9 1 103 389.812 2.55 × 10−6 61.0
12 3 9 1 - 13 2 11 1 103 399.789 5.79 × 10−7 133.6
8 0 8 0 - 7 1 6 0 103 504.193 1.54 × 10−6 43.7
27 5 22 -3 - 26 6 20 -3 103 508.935 5.40 × 10−7 870.7
27 -5 23 -3 - 26 -6 21 -3 103 509.321 5.40 × 10−7 870.7

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