| blob | f0fbeb13541515c7b1bee444336041a059e4cb65 |
1 Methanol, equilibrated (24/9/2001 bgroot@gwdg.de)
2 648
3 1MeOH Me1 1 1.970 1.460 1.209 -0.8587 -0.1344 -0.0643
4 1MeOH O2 2 1.978 1.415 1.082 0.0623 -0.1787 0.0036
5 1MeOH H3 3 1.905 1.460 1.030 -0.5020 -0.9564 0.0997
6 2MeOH Me1 4 2.013 0.181 0.123 0.0317 0.4268 -0.0034
7 2MeOH O2 5 1.980 0.097 0.224 -0.8424 -0.0021 -0.6308
8 2MeOH H3 6 2.060 0.100 0.284 -0.7967 -0.7548 -0.6455
9 3MeOH Me1 7 2.008 0.409 0.498 -0.6920 0.4374 0.2455
10 3MeOH O2 8 2.109 0.460 0.422 -0.6105 0.1049 0.1322
11 3MeOH H3 9 2.170 0.506 0.486 -0.6959 -1.9809 1.8452
12 4MeOH Me1 10 1.856 1.779 1.151 -0.2574 0.2271 -0.0352
13 4MeOH O2 11 1.951 1.877 1.153 0.0214 -0.0482 0.2841
14 4MeOH H3 12 1.921 1.951 1.093 -1.3847 0.5959 1.7174
15 5MeOH Me1 13 0.508 0.359 0.891 -0.0490 0.3021 0.0161
16 5MeOH O2 14 0.545 0.379 1.021 -0.5176 -0.3680 0.2596
17 5MeOH H3 15 0.636 0.338 1.021 -0.3333 -0.0374 -1.4028
18 6MeOH Me1 16 1.940 1.228 0.656 0.4103 0.2855 -0.1664
19 6MeOH O2 17 1.941 1.334 0.571 -0.0045 0.0824 -0.4259
20 6MeOH H3 18 1.984 1.411 0.617 -0.6677 0.2026 0.0120
21 7MeOH Me1 19 2.320 0.469 2.090 -0.3362 0.0404 -0.0943
22 7MeOH O2 20 2.371 0.362 2.156 0.2488 0.4496 0.1211
23 7MeOH H3 21 2.430 0.399 2.228 -1.0658 1.2308 0.8565
24 8MeOH Me1 22 2.335 0.060 2.025 -0.2750 0.1052 0.4195
25 8MeOH O2 23 2.340 0.092 2.157 0.1898 0.5335 0.2998
26 8MeOH H3 24 2.338 0.192 2.162 -1.4250 0.4733 2.1386
27 9MeOH Me1 25 0.178 1.904 0.751 -0.4260 0.0275 0.3034
28 9MeOH O2 26 0.184 2.038 0.775 0.4418 -0.0296 0.4547
29 9MeOH H3 27 0.090 2.058 0.745 1.4539 1.5971 -1.9769
30 10MeOH Me1 28 1.228 1.664 0.799 0.2675 -0.1010 -0.0362
31 10MeOH O2 29 1.350 1.634 0.852 0.2305 0.0331 0.1217
32 10MeOH H3 30 1.384 1.560 0.794 1.7860 -1.1433 2.3779
33 11MeOH Me1 31 1.267 2.405 0.681 -0.1861 0.2017 -0.2268
34 11MeOH O2 32 1.176 2.309 0.710 -0.4185 0.3766 -0.3713
35 11MeOH H3 33 1.137 2.272 0.625 0.7564 -0.7378 -0.4501
36 12MeOH Me1 34 1.684 1.482 2.343 -0.0663 0.1099 -0.3340
37 12MeOH O2 35 1.740 1.564 2.250 -0.2011 0.1782 -0.3531
38 12MeOH H3 36 1.779 1.636 2.308 -0.0014 -0.2969 0.1070
39 13MeOH Me1 37 2.218 1.547 0.600 0.1682 -0.1011 0.4926
40 13MeOH O2 38 2.099 1.552 0.665 0.1005 0.0511 0.3555
41 13MeOH H3 39 2.126 1.562 0.761 3.0332 0.4593 -0.4169
42 14MeOH Me1 40 1.708 1.501 1.573 0.6670 -0.0405 -0.1978
43 14MeOH O2 41 1.681 1.633 1.591 -0.0453 -0.2342 0.1894
44 14MeOH H3 42 1.764 1.688 1.581 0.1230 -0.3713 0.7738
45 15MeOH Me1 43 2.274 1.693 2.091 0.5479 0.1996 -0.3715
46 15MeOH O2 44 2.361 1.649 1.996 0.1462 -0.5724 -0.3848
47 15MeOH H3 45 2.433 1.613 2.056 0.5413 1.5124 0.4627
48 16MeOH Me1 46 2.063 1.626 0.204 0.5106 0.4115 -0.1673
49 16MeOH O2 47 1.987 1.738 0.212 -0.1844 -0.0555 -0.1841
50 16MeOH H3 48 1.955 1.732 0.307 1.4336 -1.4412 0.3232
51 17MeOH Me1 49 1.776 0.963 1.670 -0.0540 0.2394 -0.1352
52 17MeOH O2 50 1.891 0.965 1.599 0.0600 0.2249 0.0502
53 17MeOH H3 51 1.960 1.003 1.661 1.6014 -0.9543 -0.8609
54 18MeOH Me1 52 1.780 2.219 1.798 0.1352 -0.1984 0.2420
55 18MeOH O2 53 1.785 2.207 1.933 0.1069 -0.2564 0.2373
56 18MeOH H3 54 1.876 2.168 1.950 1.0932 0.8340 -2.1079
57 19MeOH Me1 55 2.288 1.851 1.278 0.0138 0.4581 0.4594
58 19MeOH O2 56 2.235 1.969 1.237 0.4272 0.6358 0.4349
59 19MeOH H3 57 2.151 1.936 1.194 0.5065 -0.4387 1.0884
60 20MeOH Me1 58 0.342 2.428 0.256 0.0825 0.2399 -0.4746
61 20MeOH O2 59 0.329 2.294 0.274 -0.1395 0.3058 -0.1496
62 20MeOH H3 60 0.230 2.286 0.284 -0.1310 0.0473 -0.2725
63 21MeOH Me1 61 0.820 0.891 0.604 -0.0238 -0.0035 -0.1619
64 21MeOH O2 62 0.921 0.962 0.661 -0.2200 -0.2505 0.5004
65 21MeOH H3 63 1.007 0.915 0.640 0.8402 1.5907 0.4810
66 22MeOH Me1 64 1.472 0.507 0.475 -0.4313 0.4482 -0.1872
67 22MeOH O2 65 1.585 0.562 0.527 -0.1794 -0.0102 -0.2463
68 22MeOH H3 66 1.656 0.565 0.457 -0.9182 -2.3776 -1.1790
69 23MeOH Me1 67 2.191 2.166 0.712 -0.2325 -0.4519 1.1123
70 23MeOH O2 68 2.288 2.229 0.784 0.1566 -0.2979 0.4640
71 23MeOH H3 69 2.249 2.292 0.851 0.4463 1.3681 -0.8627
72 24MeOH Me1 70 0.198 1.338 0.188 -0.3016 0.4327 0.1024
73 24MeOH O2 71 0.233 1.302 0.314 -0.2279 -0.1845 -0.0926
74 24MeOH H3 72 0.229 1.203 0.327 1.4446 -0.1510 1.0734
75 25MeOH Me1 73 0.227 1.980 1.794 -0.0665 0.3080 -0.2313
76 25MeOH O2 74 0.212 1.889 1.894 0.2149 0.2076 -0.2819
77 25MeOH H3 75 0.237 1.942 1.976 0.6502 2.1602 -1.6128
78 26MeOH Me1 76 0.788 0.845 1.252 -0.2529 0.2522 -0.4109
79 26MeOH O2 77 0.921 0.821 1.246 -0.2152 0.2540 0.3867
80 26MeOH H3 78 0.964 0.869 1.323 -0.9276 -0.0414 0.9807
81 27MeOH Me1 79 1.644 2.046 1.454 0.1091 -0.2294 0.0884
82 27MeOH O2 80 1.604 2.172 1.486 0.8116 -0.3029 1.3228
83 27MeOH H3 81 1.517 2.188 1.440 1.1022 0.2976 0.9742
84 28MeOH Me1 82 0.733 1.194 2.167 0.2288 -0.3167 -0.4880
85 28MeOH O2 83 0.619 1.161 2.099 -0.1440 -0.2639 0.1014
86 28MeOH H3 84 0.549 1.111 2.151 -0.9432 1.7307 1.0328
87 29MeOH Me1 85 1.449 2.278 1.793 0.3585 -0.2127 0.6995
88 29MeOH O2 86 1.426 2.408 1.827 -0.0286 0.0573 -0.5554
89 29MeOH H3 87 1.360 2.408 1.902 -0.4348 1.7370 -0.8644
90 30MeOH Me1 88 0.297 1.120 1.209 -0.3933 0.2406 0.2245
91 30MeOH O2 89 0.207 1.029 1.163 0.3626 -0.2139 -0.4067
92 30MeOH H3 90 0.263 0.948 1.150 0.3812 -0.2498 -0.1086
93 31MeOH Me1 91 2.116 0.424 0.907 0.1111 0.3148 -0.3858
94 31MeOH O2 92 2.225 0.505 0.898 0.1782 0.1951 -0.6229
95 31MeOH H3 93 2.198 0.590 0.943 2.7918 1.1689 -0.7198
96 32MeOH Me1 94 1.520 0.131 0.962 -0.2024 0.2521 -0.1930
97 32MeOH O2 95 1.567 0.237 0.891 0.1544 -0.0329 -0.3847
98 32MeOH H3 96 1.527 0.319 0.932 -0.0180 -0.5678 0.5548
99 33MeOH Me1 97 1.729 1.833 1.907 0.5668 -0.5830 0.0348
100 33MeOH O2 98 1.630 1.923 1.935 0.6307 -0.5990 0.3113
101 33MeOH H3 99 1.671 2.012 1.918 0.8913 -1.2855 -3.7028
102 34MeOH Me1 100 1.507 1.225 2.231 -0.7013 -0.0845 0.7610
103 34MeOH O2 101 1.537 1.101 2.184 -0.2399 0.3854 -0.2046
104 34MeOH H3 102 1.475 1.038 2.230 -0.5802 0.7751 -0.1310
105 35MeOH Me1 103 0.167 0.377 0.985 -0.4659 0.5194 0.3990
106 35MeOH O2 104 0.117 0.469 0.898 -0.2451 0.0680 -0.2111
107 35MeOH H3 105 0.022 0.483 0.925 0.8422 3.4153 2.6450
108 36MeOH Me1 106 1.704 0.975 1.270 0.7924 -0.2346 -0.5013
109 36MeOH O2 107 1.806 0.894 1.308 0.8006 -0.2977 -0.6577
110 36MeOH H3 108 1.849 0.926 1.393 -0.2081 -0.6026 -0.0088
111 37MeOH Me1 109 0.579 1.363 0.618 -0.2447 -0.1355 0.5442
112 37MeOH O2 110 0.556 1.235 0.576 -0.0369 -0.1078 0.3461
113 37MeOH H3 111 0.563 1.227 0.477 -3.5954 1.4499 -0.1944
114 38MeOH Me1 112 0.019 1.320 1.914 0.0363 1.1462 -0.4691
115 38MeOH O2 113 0.130 1.289 1.842 0.0321 -0.5610 0.2285
116 38MeOH H3 114 0.118 1.345 1.761 -0.1406 1.9003 1.8491
117 39MeOH Me1 115 2.000 1.153 2.032 0.0737 0.2985 0.0223
118 39MeOH O2 116 1.992 1.020 2.010 0.5192 0.3558 -0.4973
119 39MeOH H3 117 1.899 0.998 2.039 0.6946 1.6987 1.1853
120 40MeOH Me1 118 2.159 0.859 -0.075 0.9695 -0.7750 -0.0948
121 40MeOH O2 119 2.242 0.777 -0.005 0.6878 -0.5633 0.5016
122 40MeOH H3 120 2.199 0.750 0.080 -0.0200 -1.1423 -0.0354
123 41MeOH Me1 121 1.022 2.305 2.409 0.2767 0.1496 -0.2236
124 41MeOH O2 122 0.966 2.235 2.306 0.4900 0.1860 -0.3642
125 41MeOH H3 123 0.976 2.137 2.322 2.5960 0.5152 0.6906
126 42MeOH Me1 124 0.299 0.659 2.276 -0.3753 -1.0975 0.3979
127 42MeOH O2 125 0.194 0.617 2.200 -0.7668 -0.1855 0.4218
128 42MeOH H3 126 0.166 0.695 2.145 -2.3706 1.3259 3.1148
129 43MeOH Me1 127 1.165 0.390 0.624 -0.0344 0.1434 0.0595
130 43MeOH O2 128 1.168 0.510 0.687 -0.0395 0.2304 -0.1096
131 43MeOH H3 129 1.095 0.506 0.755 -1.2159 0.5597 -1.2867
132 44MeOH Me1 130 2.344 2.043 2.057 -0.3507 -0.0199 0.2955
133 44MeOH O2 131 2.248 2.083 2.144 0.0147 0.6644 0.3893
134 44MeOH H3 132 2.273 2.044 2.232 0.9024 -0.7241 -0.4475
135 45MeOH Me1 133 1.750 1.956 0.261 0.0517 -0.1290 -0.6556
136 45MeOH O2 134 1.661 2.045 0.211 -0.3207 0.2656 0.6691
137 45MeOH H3 135 1.690 2.140 0.225 0.3103 -0.2129 2.9849
138 46MeOH Me1 136 1.717 2.301 0.080 0.1761 0.2418 -0.1330
139 46MeOH O2 137 1.750 2.328 0.209 -0.5240 -0.5406 0.2116
140 46MeOH H3 138 1.835 2.379 0.206 -1.6218 1.3602 -0.0233
141 47MeOH Me1 139 2.430 2.225 1.377 1.0337 -0.5803 0.2207
142 47MeOH O2 140 2.382 2.108 1.428 -0.5482 0.0378 0.1917
143 47MeOH H3 141 2.343 2.041 1.366 -0.6256 -0.5648 0.8808
144 48MeOH Me1 142 1.421 0.774 1.231 0.2517 -0.3350 -0.0262
145 48MeOH O2 143 1.433 0.642 1.263 -0.4469 -0.2500 0.6018
146 48MeOH H3 144 1.488 0.641 1.347 1.2421 -0.8993 -0.4618
147 49MeOH Me1 145 0.236 1.730 0.337 0.0813 0.2936 0.2518
148 49MeOH O2 146 0.148 1.713 0.440 -0.3835 -0.1897 -0.2256
149 49MeOH H3 147 0.193 1.650 0.503 -0.3261 0.9450 0.8872
150 50MeOH Me1 148 1.170 1.681 2.154 -0.3657 -0.3017 -0.3483
151 50MeOH O2 149 1.219 1.575 2.224 -0.3532 0.0081 0.1144
152 50MeOH H3 150 1.307 1.551 2.185 -0.7697 0.5278 -1.1983
153 51MeOH Me1 151 0.298 1.580 1.721 -0.1572 -0.1063 -0.6613
154 51MeOH O2 152 0.273 1.616 1.850 -0.0275 0.0079 -0.6681
155 51MeOH H3 153 0.241 1.711 1.849 2.3111 0.8729 0.4238
156 52MeOH Me1 154 1.106 1.149 1.236 0.2077 0.3855 -0.9390
157 52MeOH O2 155 1.196 1.049 1.252 0.1432 0.5319 0.4319
158 52MeOH H3 156 1.178 1.012 1.343 0.6743 -0.5171 0.1302
159 53MeOH Me1 157 0.995 1.855 0.077 -0.0335 0.2503 0.0711
160 53MeOH O2 158 0.945 1.974 0.035 0.3679 0.2867 -0.2958
161 53MeOH H3 159 0.861 1.955 -0.016 0.7703 -1.1596 -0.4708
162 54MeOH Me1 160 2.301 0.189 0.362 0.2893 0.1643 0.5352
163 54MeOH O2 161 2.194 0.111 0.395 0.1060 0.4414 0.5947
164 54MeOH H3 162 2.195 0.106 0.495 3.8006 -2.5198 0.6359
165 55MeOH Me1 163 2.256 1.273 0.847 -0.1460 0.5589 -1.3378
166 55MeOH O2 164 2.342 1.190 0.782 0.2126 0.2208 -0.4354
167 55MeOH H3 165 2.376 1.114 0.838 2.8099 2.1497 0.8400
168 56MeOH Me1 166 0.671 0.403 0.528 0.0373 -0.3440 -0.3841
169 56MeOH O2 167 0.618 0.297 0.595 -0.3167 0.0230 -0.0854
170 56MeOH H3 168 0.670 0.213 0.578 -0.0332 0.2545 -0.3722
171 57MeOH Me1 169 2.320 0.704 0.660 -0.9768 0.3367 -0.5596
172 57MeOH O2 170 2.248 0.591 0.637 -0.2922 -0.1447 -0.3875
173 57MeOH H3 171 2.224 0.553 0.727 0.4954 -0.9586 -0.5116
174 58MeOH Me1 172 1.000 0.058 0.360 -0.1173 -0.5562 -0.4142
175 58MeOH O2 173 1.078 0.153 0.302 -0.4299 0.1229 0.2654
176 58MeOH H3 174 1.132 0.104 0.234 -0.8296 2.1714 -1.6498
177 59MeOH Me1 175 0.980 0.974 1.589 0.1786 0.4545 -0.2515
178 59MeOH O2 176 1.049 0.923 1.484 0.4501 0.2748 0.0125
179 59MeOH H3 177 1.115 0.861 1.526 1.0296 -0.9713 -2.5723
180 60MeOH Me1 178 0.482 1.738 1.375 0.4606 0.8400 0.3721
181 60MeOH O2 179 0.424 1.634 1.439 -0.1539 0.5176 -0.6878
182 60MeOH H3 180 0.402 1.575 1.361 -0.0515 2.6784 -2.4433
183 61MeOH Me1 181 0.880 1.536 2.018 -0.5338 0.5391 -0.4314
184 61MeOH O2 182 0.809 1.546 2.134 -0.5246 0.3118 -0.4072
185 61MeOH H3 183 0.713 1.544 2.106 0.0646 -0.1228 -2.5923
186 62MeOH Me1 184 1.686 1.332 0.350 0.5268 0.3266 -0.1011
187 62MeOH O2 185 1.683 1.403 0.466 0.2173 0.4205 -0.1666
188 62MeOH H3 186 1.775 1.407 0.504 0.1075 -0.1035 0.1671
189 63MeOH Me1 187 2.283 1.950 0.483 0.0603 0.1812 -0.3452
190 63MeOH O2 188 2.413 1.973 0.449 -0.0384 0.6564 -0.4088
191 63MeOH H3 189 2.457 1.883 0.450 -0.1799 0.5724 1.4229
192 64MeOH Me1 190 0.644 2.246 2.134 -0.2773 0.0624 0.3307
193 64MeOH O2 191 0.579 2.153 2.209 0.0243 0.0291 0.5506
194 64MeOH H3 192 0.557 2.203 2.293 0.5530 2.2785 -0.5710
195 65MeOH Me1 193 0.621 2.130 0.139 -0.0292 -0.5680 0.0052
196 65MeOH O2 194 0.536 2.213 0.073 0.2803 -0.2035 0.0655
197 65MeOH H3 195 0.475 2.241 0.147 1.6364 1.5521 0.6208
198 66MeOH Me1 196 1.681 0.537 0.175 0.2433 0.2451 0.1136
199 66MeOH O2 197 1.740 0.441 0.251 0.4050 0.1405 -0.1445
200 66MeOH H3 198 1.814 0.399 0.197 -0.5206 -1.9320 0.1376
201 67MeOH Me1 199 0.762 2.263 1.336 -0.5494 0.0893 -0.2533
202 67MeOH O2 200 0.690 2.218 1.230 -0.6138 0.0128 -0.1768
203 67MeOH H3 201 0.752 2.222 1.152 1.2939 -0.8405 1.2171
204 68MeOH Me1 202 1.284 1.244 0.351 0.1061 0.0480 -0.0059
205 68MeOH O2 203 1.381 1.172 0.413 -0.0399 0.1583 0.3530
206 68MeOH H3 204 1.413 1.236 0.483 -0.9704 2.3313 -1.0898
207 69MeOH Me1 205 0.701 1.151 1.763 -1.2071 0.2461 0.2195
208 69MeOH O2 206 0.772 1.220 1.856 0.8459 -0.5329 -0.7049
209 69MeOH H3 207 0.705 1.222 1.931 -0.7924 -2.4901 -2.0320
210 70MeOH Me1 208 1.774 0.486 0.789 0.0644 -0.0362 0.0296
211 70MeOH O2 209 1.800 0.365 0.844 0.3059 0.0761 0.1661
212 70MeOH H3 210 1.712 0.317 0.838 0.3491 -0.0571 0.5860
213 71MeOH Me1 211 1.724 0.180 1.815 -0.3641 -0.3175 0.0389
214 71MeOH O2 212 1.616 0.216 1.742 -0.7490 -0.1597 0.6768
215 71MeOH H3 213 1.545 0.152 1.771 -0.4631 -0.7019 0.1984
216 72MeOH Me1 214 0.676 0.918 0.197 -0.1892 -0.0935 0.8748
217 72MeOH O2 215 0.742 0.802 0.221 0.1424 -0.0166 0.3500
218 72MeOH H3 216 0.678 0.746 0.275 0.8866 0.4910 1.8215
219 73MeOH Me1 217 1.838 1.945 2.273 -0.5053 -0.4109 0.6390
220 73MeOH O2 218 1.860 1.828 2.338 0.2777 -0.6484 -0.0339
221 73MeOH H3 219 1.929 1.853 2.406 2.0678 0.5446 -2.1615
222 74MeOH Me1 220 0.090 0.232 1.525 1.3019 0.0287 0.0814
223 74MeOH O2 221 0.121 0.328 1.433 -0.0650 0.5745 0.1562
224 74MeOH H3 222 0.193 0.291 1.374 1.7843 2.1083 1.3307
225 75MeOH Me1 223 2.012 0.708 1.872 -0.1307 -0.6032 0.2553
226 75MeOH O2 224 2.127 0.671 1.934 0.0153 -0.3773 0.1218
227 75MeOH H3 225 2.136 0.725 2.018 -0.3514 0.3119 -0.2774
228 76MeOH Me1 226 2.278 1.112 0.449 0.2105 -0.5557 0.0747
229 76MeOH O2 227 2.323 1.227 0.506 -0.1111 -0.4541 0.1227
230 76MeOH H3 228 2.329 1.220 0.606 1.6401 0.6104 0.1246
231 77MeOH Me1 229 1.950 1.563 2.003 -0.0305 0.4879 -0.2251
232 77MeOH O2 230 1.920 1.485 1.896 -0.4652 -0.0136 0.2564
233 77MeOH H3 231 1.942 1.528 1.808 0.3830 0.0538 0.4959
234 78MeOH Me1 232 1.062 0.060 1.364 -0.5494 -0.1208 0.1934
235 78MeOH O2 233 0.988 0.174 1.366 0.2291 0.4089 -0.5840
236 78MeOH H3 234 1.001 0.225 1.281 0.1926 1.8141 0.2115
237 79MeOH Me1 235 2.200 0.467 0.054 0.3072 -0.3336 -0.1175
238 79MeOH O2 236 2.265 0.426 0.166 0.4488 -0.0159 -0.0859
239 79MeOH H3 237 2.205 0.454 0.241 0.7534 -1.4203 0.7231
240 80MeOH Me1 238 2.277 1.115 1.283 0.2071 0.4302 -0.1301
241 80MeOH O2 239 2.360 1.014 1.320 -0.1143 -0.0104 -0.6030
242 80MeOH H3 240 2.437 1.021 1.255 2.5709 -1.3143 2.1992
243 81MeOH Me1 241 1.012 1.470 0.036 0.2876 -0.2177 0.0578
244 81MeOH O2 242 0.876 1.460 0.038 0.3000 -0.3591 0.1989
245 81MeOH H3 243 0.839 1.456 -0.055 -2.8039 -1.7587 1.3586
246 82MeOH Me1 244 0.238 1.409 0.706 -0.4587 -0.1155 -0.0083
247 82MeOH O2 245 0.250 1.487 0.596 0.1980 -0.2909 -0.0593
248 82MeOH H3 246 0.205 1.429 0.528 1.0416 0.5788 -1.4160
249 83MeOH Me1 247 0.137 0.654 1.294 -0.5147 0.3443 -0.1192
250 83MeOH O2 248 0.239 0.743 1.277 -0.0622 -0.2475 -0.5835
251 83MeOH H3 249 0.321 0.687 1.280 -1.0784 -1.9661 -2.4457
252 84MeOH Me1 250 0.917 0.452 0.258 0.1019 -0.0155 0.3452
253 84MeOH O2 251 1.013 0.432 0.353 0.2086 -0.1349 0.2102
254 84MeOH H3 252 1.028 0.333 0.359 1.2262 0.0688 1.2768
255 85MeOH Me1 253 0.933 0.144 0.785 -0.1290 0.0990 0.3245
256 85MeOH O2 254 0.837 0.048 0.786 -0.1079 0.0804 0.4996
257 85MeOH H3 255 0.798 0.046 0.694 0.0306 -2.0789 0.4382
258 86MeOH Me1 256 0.834 0.446 1.781 -0.5980 0.7283 0.4075
259 86MeOH O2 257 0.945 0.486 1.847 0.1080 -0.1920 -0.2061
260 86MeOH H3 258 0.983 0.403 1.886 -1.2729 -0.2957 0.9950
261 87MeOH Me1 259 0.737 2.090 1.746 0.1281 0.2370 0.5407
262 87MeOH O2 260 0.773 2.216 1.711 0.4620 0.1859 0.6951
263 87MeOH H3 261 0.867 2.205 1.680 1.0907 0.8849 2.2325
264 88MeOH Me1 262 1.054 0.564 2.154 -0.2186 0.0035 0.4414
265 88MeOH O2 263 1.014 0.542 2.283 -0.4813 -0.4186 0.2917
266 88MeOH H3 264 0.953 0.619 2.302 0.9741 1.1484 -0.9719
267 89MeOH Me1 265 2.406 1.190 2.290 -0.5532 -0.4958 -0.1742
268 89MeOH O2 266 2.308 1.281 2.267 -0.1609 0.0941 0.4545
269 89MeOH H3 267 2.222 1.235 2.288 0.9393 -3.0271 -1.3403
270 90MeOH Me1 268 2.355 1.703 1.652 -1.0461 0.0724 -0.5051
271 90MeOH O2 269 2.295 1.636 1.753 -0.0353 0.1227 0.1429
272 90MeOH H3 270 2.347 1.642 1.838 0.6801 1.2160 -0.3579
273 91MeOH Me1 271 2.245 1.050 1.729 -0.4954 -0.3538 -0.1756
274 91MeOH O2 272 2.119 1.005 1.754 -0.5665 0.1019 0.3060
275 91MeOH H3 273 2.106 1.001 1.853 -2.3375 -0.9400 0.0746
276 92MeOH Me1 274 1.347 2.091 0.983 -0.0943 -0.0814 -0.2922
277 92MeOH O2 275 1.389 2.211 0.935 -0.1881 0.2375 0.4159
278 92MeOH H3 276 1.331 2.229 0.856 -1.3942 1.2592 1.4705
279 93MeOH Me1 277 1.523 1.213 1.132 0.5716 -0.3748 -0.2201
280 93MeOH O2 278 1.440 1.179 1.235 0.3462 0.3240 -0.1682
281 93MeOH H3 279 1.368 1.112 1.219 -0.3622 0.2571 2.6865
282 94MeOH Me1 280 1.080 0.895 0.959 -0.1768 -0.2079 0.4070
283 94MeOH O2 281 1.207 0.943 0.971 0.0429 -0.6769 -0.0274
284 94MeOH H3 282 1.212 0.967 1.068 0.2384 -1.2614 0.1128
285 95MeOH Me1 283 0.796 1.526 1.483 -0.3094 -0.1535 -0.4213
286 95MeOH O2 284 0.715 1.445 1.556 -0.2960 -0.1318 -0.3834
287 95MeOH H3 285 0.740 1.460 1.651 -1.1669 1.0950 -0.3286
288 96MeOH Me1 286 0.183 0.322 0.087 0.1458 -0.3933 0.1463
289 96MeOH O2 287 0.137 0.381 0.201 -0.4107 0.4096 -0.4815
290 96MeOH H3 288 0.038 0.387 0.192 -0.7035 1.6556 2.5948
291 97MeOH Me1 289 0.884 0.546 0.904 -0.3462 0.6091 -0.1846
292 97MeOH O2 290 1.006 0.558 0.964 -0.0420 -0.5064 -0.5478
293 97MeOH H3 291 0.989 0.583 1.059 -1.1110 -0.5036 -0.7258
294 98MeOH Me1 292 0.497 0.514 0.229 0.3537 -0.1737 -0.0158
295 98MeOH O2 293 0.523 0.632 0.291 -0.1369 0.0961 -0.3185
296 98MeOH H3 294 0.483 0.625 0.382 1.1397 -0.3540 0.2405
297 99MeOH Me1 295 1.763 1.073 0.111 -0.2158 -0.0485 0.1433
298 99MeOH O2 296 1.825 1.127 0.003 -0.0890 0.0165 0.2493
299 99MeOH H3 297 1.761 1.136 -0.073 1.2197 -0.5700 -0.9664
300 100MeOH Me1 298 2.005 0.117 0.700 0.0184 -0.0929 0.3977
301 100MeOH O2 299 2.140 0.112 0.689 0.0068 0.0981 0.1756
302 100MeOH H3 300 2.174 0.109 0.783 0.1881 -0.4603 0.0927
303 101MeOH Me1 301 0.833 0.803 1.917 0.0723 0.3143 -0.2116
304 101MeOH O2 302 0.956 0.779 1.864 0.1041 -0.1674 0.0777
305 101MeOH H3 303 0.979 0.685 1.838 0.8620 -0.1850 0.7716
306 102MeOH Me1 304 0.408 0.469 1.533 0.5067 -0.6167 0.7578
307 102MeOH O2 305 0.407 0.371 1.627 -0.3914 -0.6644 0.7044
308 102MeOH H3 306 0.381 0.287 1.578 2.0531 -0.0729 -1.9045
309 103MeOH Me1 307 0.714 1.172 1.315 -0.4604 -0.3607 -0.6958
310 103MeOH O2 308 0.659 1.294 1.342 0.2495 -0.1990 0.0475
311 103MeOH H3 309 0.693 1.329 1.430 -0.6129 -1.0463 0.7434
312 104MeOH Me1 310 0.913 1.612 0.550 -0.3902 0.1525 0.2641
313 104MeOH O2 311 0.851 1.720 0.496 0.3366 0.3264 -0.2291
314 104MeOH H3 312 0.831 1.696 0.402 1.5871 0.9408 -0.6819
315 105MeOH Me1 313 0.917 1.879 1.415 0.3580 0.1009 -0.1035
316 105MeOH O2 314 0.987 1.987 1.372 0.1892 0.1937 -0.1405
317 105MeOH H3 315 1.064 1.948 1.323 0.7404 0.4738 0.4896
318 106MeOH Me1 316 1.908 0.486 2.141 -0.3138 0.6715 0.3285
319 106MeOH O2 317 1.855 0.440 2.257 -0.0360 -0.3470 0.0665
320 106MeOH H3 318 1.756 0.427 2.252 -0.0064 -1.0627 0.9781
321 107MeOH Me1 319 2.333 1.847 0.071 0.3493 -0.5394 -1.0292
322 107MeOH O2 320 2.299 1.953 -0.007 0.6059 0.3116 0.0091
323 107MeOH H3 321 2.211 1.975 0.034 0.8149 0.7739 0.2229
324 108MeOH Me1 322 0.464 1.446 1.126 -0.5576 0.5264 -0.4131
325 108MeOH O2 323 0.404 1.433 1.247 0.1887 -0.2184 -0.1136
326 108MeOH H3 324 0.461 1.367 1.296 3.1968 1.4045 -1.1623
327 109MeOH Me1 325 1.088 2.099 0.373 0.3922 -0.0026 0.2549
328 109MeOH O2 326 1.074 2.149 0.499 -0.2983 0.2338 0.0888
329 109MeOH H3 327 1.045 2.064 0.543 0.3024 1.1462 2.3470
330 110MeOH Me1 328 1.811 2.092 0.591 0.5450 -0.1956 -0.0505
331 110MeOH O2 329 1.860 2.185 0.678 -0.4815 0.5937 -0.2948
332 110MeOH H3 330 1.797 2.262 0.671 0.5054 1.3869 -0.6944
333 111MeOH Me1 331 1.296 1.946 1.357 0.0867 -0.0692 0.0950
334 111MeOH O2 332 1.217 1.914 1.251 0.5520 0.1472 -0.3211
335 111MeOH H3 333 1.277 1.855 1.196 0.1405 -0.3949 -0.1923
336 112MeOH Me1 334 0.646 0.122 1.566 0.6075 -0.1444 -0.5253
337 112MeOH O2 335 0.672 0.077 1.691 0.3633 0.5477 -0.2213
338 112MeOH H3 336 0.698 -0.020 1.697 -0.1285 0.4804 2.0486
339 113MeOH Me1 337 0.515 0.175 -0.014 0.0296 -0.1642 -0.8358
340 113MeOH O2 338 0.604 0.261 0.043 -0.3724 -0.2549 -0.0620
341 113MeOH H3 339 0.612 0.339 -0.018 0.9041 -2.6964 -3.3403
342 114MeOH Me1 340 1.778 1.695 0.503 -0.0721 0.5259 0.5849
343 114MeOH O2 341 1.910 1.718 0.486 0.0694 -0.2783 0.5496
344 114MeOH H3 342 1.967 1.696 0.566 -0.1472 2.6183 1.6407
345 115MeOH Me1 343 0.387 0.098 0.692 0.0683 0.0470 0.4091
346 115MeOH O2 344 0.430 0.039 0.577 0.0153 -0.4587 0.6495
347 115MeOH H3 345 0.384 -0.048 0.562 1.7069 -1.4298 0.7467
348 116MeOH Me1 346 0.145 2.018 1.093 0.1873 -0.2254 -0.2254
349 116MeOH O2 347 0.250 1.932 1.095 0.5133 0.1729 -0.0797
350 116MeOH H3 348 0.331 1.989 1.108 1.1922 -0.3616 -1.6915
351 117MeOH Me1 349 1.386 0.103 0.121 -0.0951 -0.5465 -0.0700
352 117MeOH O2 350 1.294 0.016 0.171 -0.7968 0.3598 0.2256
353 117MeOH H3 351 1.346 -0.069 0.166 -0.7783 0.4552 -1.7236
354 118MeOH Me1 352 1.143 1.303 0.931 0.1652 -0.0341 -0.6022
355 118MeOH O2 353 1.015 1.344 0.911 -0.0848 -0.4233 0.1881
356 118MeOH H3 354 0.953 1.268 0.894 -0.3683 0.0014 -0.7126
357 119MeOH Me1 355 2.026 2.338 2.241 0.0505 -0.3130 -0.3936
358 119MeOH O2 356 2.063 2.217 2.292 0.3372 0.1332 0.4678
359 119MeOH H3 357 2.127 2.175 2.227 0.4644 -1.1921 1.4023
360 120MeOH Me1 358 1.972 2.391 1.506 0.2291 0.2049 0.1417
361 120MeOH O2 359 1.991 2.371 1.639 0.1606 0.8171 0.2503
362 120MeOH H3 360 2.072 2.313 1.633 0.7553 1.7558 -2.8759
363 121MeOH Me1 361 0.213 0.909 1.638 0.2282 -0.5358 0.0102
364 121MeOH O2 362 0.311 0.931 1.546 -0.0757 -0.4457 -0.2914
365 121MeOH H3 363 0.266 0.893 1.466 0.8203 -0.5436 -0.7607
366 122MeOH Me1 364 1.586 0.289 2.155 0.6839 0.0942 -0.1655
367 122MeOH O2 365 1.584 0.425 2.155 -0.4064 0.0843 0.1547
368 122MeOH H3 366 1.533 0.443 2.070 3.1407 0.4781 -2.1044
369 123MeOH Me1 367 2.147 0.766 1.497 -0.5815 -0.0847 -0.1936
370 123MeOH O2 368 2.282 0.765 1.481 -0.5989 0.4177 -0.3722
371 123MeOH H3 369 2.313 0.817 1.401 -0.8715 -3.3059 -3.1916
372 124MeOH Me1 370 -0.010 0.876 0.984 -0.3801 0.4892 0.0499
373 124MeOH O2 371 0.036 0.998 0.945 -0.1844 0.1683 -0.7482
374 124MeOH H3 372 0.105 1.006 1.017 -0.6070 -1.2677 -0.1430
375 125MeOH Me1 373 0.978 0.137 1.827 -0.4930 -0.1264 0.5252
376 125MeOH O2 374 1.056 0.218 1.903 0.0166 -0.3531 0.2517
377 125MeOH H3 375 1.122 0.155 1.945 1.0631 0.7378 0.3009
378 126MeOH Me1 376 1.996 0.869 0.836 -0.2853 -0.2772 -0.5522
379 126MeOH O2 377 2.029 0.749 0.891 -0.1832 0.1941 0.4386
380 126MeOH H3 378 1.958 0.728 0.958 -0.2061 3.1495 1.4953
381 127MeOH Me1 379 1.776 1.519 0.831 0.2366 0.1909 -0.6067
382 127MeOH O2 380 1.716 1.596 0.925 -0.0386 0.1435 -0.7428
383 127MeOH H3 381 1.671 1.664 0.868 -1.1916 0.0687 0.0515
384 128MeOH Me1 382 0.279 0.060 1.892 -0.5475 0.0313 0.0387
385 128MeOH O2 383 0.212 0.024 1.779 -0.2014 0.4671 -0.3073
386 128MeOH H3 384 0.279 -0.030 1.728 -1.3903 -2.1876 0.7471
387 129MeOH Me1 385 1.464 1.814 2.250 0.0194 0.3091 0.5895
388 129MeOH O2 386 1.518 1.792 2.373 0.3502 -0.4876 0.3066
389 129MeOH H3 387 1.613 1.825 2.373 0.3305 -0.4287 -0.0448
390 130MeOH Me1 388 0.585 1.296 0.172 0.4433 -0.2827 -0.2110
391 130MeOH O2 389 0.555 1.340 0.297 -0.0471 0.0764 -0.4529
392 130MeOH H3 390 0.460 1.369 0.300 -0.4344 -1.2307 0.8896
393 131MeOH Me1 391 0.377 0.111 1.251 0.0190 -0.6436 0.0179
394 131MeOH O2 392 0.349 0.241 1.279 0.5210 -0.4669 -0.2844
395 131MeOH H3 393 0.382 0.301 1.206 -0.1456 0.6377 0.2856
396 132MeOH Me1 394 1.382 1.977 0.522 0.1562 0.3898 -0.0080
397 132MeOH O2 395 1.449 1.859 0.519 0.0205 0.3058 0.2736
398 132MeOH H3 396 1.455 1.832 0.423 1.2333 -0.6010 0.5694
399 133MeOH Me1 397 0.470 1.797 0.856 0.7274 0.3257 -0.2147
400 133MeOH O2 398 0.383 1.755 0.953 0.4931 0.5655 -0.3203
401 133MeOH H3 399 0.342 1.833 0.999 -0.0538 -0.5467 1.1295
402 134MeOH Me1 400 1.511 2.220 2.127 0.1961 -0.0408 -0.5465
403 134MeOH O2 401 1.632 2.276 2.151 -0.0278 0.4433 -0.5506
404 134MeOH H3 402 1.688 2.264 2.068 0.9613 -1.3690 0.3273
405 135MeOH Me1 403 1.378 0.525 0.914 -0.5884 0.1249 0.5719
406 135MeOH O2 404 1.437 0.466 1.021 -0.1328 -0.3960 0.0370
407 135MeOH H3 405 1.467 0.529 1.092 0.9192 -0.4527 -0.3396
408 136MeOH Me1 406 1.135 0.226 1.024 0.8745 0.5422 -0.0407
409 136MeOH O2 407 1.058 0.281 1.121 0.8019 0.3530 0.0091
410 136MeOH H3 408 1.101 0.369 1.144 0.8517 0.5712 -0.8678
411 137MeOH Me1 409 0.398 0.649 0.686 0.6729 0.2612 0.5299
412 137MeOH O2 410 0.430 0.600 0.563 -0.4053 0.1997 0.2642
413 137MeOH H3 411 0.378 0.516 0.548 0.9769 -0.6951 0.3639
414 138MeOH Me1 412 1.783 2.163 1.001 -0.5221 -0.5541 -0.1068
415 138MeOH O2 413 1.873 2.074 0.949 0.3553 0.3511 -0.1698
416 138MeOH H3 414 1.899 2.113 0.861 1.1659 -1.7061 -0.8959
417 139MeOH Me1 415 0.063 1.438 1.409 -0.4008 0.4793 0.2107
418 139MeOH O2 416 0.116 1.495 1.298 0.2436 -0.1525 0.1853
419 139MeOH H3 417 0.207 1.456 1.289 0.1434 -0.2467 -0.4483
420 140MeOH Me1 418 1.781 0.558 1.101 -0.2491 0.1906 -0.1668
421 140MeOH O2 419 1.829 0.684 1.086 -0.4132 0.2749 0.0229
422 140MeOH H3 420 1.797 0.738 1.164 -1.0853 -0.8362 0.5294
423 141MeOH Me1 421 0.379 2.039 0.512 -0.0832 0.3322 -0.1532
424 141MeOH O2 422 0.464 2.138 0.474 0.0564 0.3229 0.1341
425 141MeOH H3 423 0.435 2.182 0.390 1.2100 -0.0949 -0.5011
426 142MeOH Me1 424 0.352 1.022 2.268 0.3606 0.0837 0.1775
427 142MeOH O2 425 0.448 1.028 2.365 0.1190 0.1835 0.4104
428 142MeOH H3 426 0.410 1.043 2.456 1.2838 3.4766 0.4935
429 143MeOH Me1 427 1.601 1.931 0.798 0.1869 0.2163 -0.3555
430 143MeOH O2 428 1.621 1.803 0.754 -0.2563 -0.0890 0.3135
431 143MeOH H3 429 1.549 1.775 0.691 0.9173 -0.1684 -1.0266
432 144MeOH Me1 430 2.181 0.807 0.331 -0.4071 0.0162 -0.0410
433 144MeOH O2 431 2.164 0.698 0.251 -0.0461 -0.0963 0.0372
434 144MeOH H3 432 2.122 0.637 0.318 -1.5794 0.4560 -0.3831
435 145MeOH Me1 433 1.549 0.829 0.879 -0.2942 -0.6937 -0.0164
436 145MeOH O2 434 1.486 0.916 0.963 0.3573 0.1105 -0.3527
437 145MeOH H3 435 1.392 0.908 0.932 -0.2949 -0.0965 1.5396
438 146MeOH Me1 436 0.782 1.592 1.030 -0.0580 -0.2596 -0.0470
439 146MeOH O2 437 0.814 1.543 0.907 0.7604 0.1062 0.0118
440 146MeOH H3 438 0.897 1.487 0.905 2.0603 1.9571 -1.2760
441 147MeOH Me1 439 1.328 2.069 0.054 -0.6300 0.1087 0.6307
442 147MeOH O2 440 1.397 2.135 0.151 -0.1219 -0.1599 0.4590
443 147MeOH H3 441 1.483 2.087 0.164 -0.2766 -0.8299 -0.8233
444 148MeOH Me1 442 0.760 2.294 0.513 -0.0662 -0.1956 -0.6945
445 148MeOH O2 443 0.700 2.414 0.533 -0.2261 -0.3518 -0.2469
446 148MeOH H3 444 0.600 2.405 0.540 -0.3670 0.9153 -0.4338
447 149MeOH Me1 445 2.256 2.260 1.753 -0.0614 -0.2329 -0.1305
448 149MeOH O2 446 2.203 2.207 1.639 -0.2792 0.1679 -0.2162
449 149MeOH H3 447 2.280 2.165 1.590 1.4924 1.7135 1.0616
450 150MeOH Me1 448 2.089 1.982 1.833 -0.2348 -0.4181 0.0703
451 150MeOH O2 449 2.035 2.049 1.939 0.2130 -0.1779 0.1475
452 150MeOH H3 450 2.113 2.068 1.998 1.2710 -0.5475 -1.0757
453 151MeOH Me1 451 1.073 2.129 2.007 -0.2968 -0.0595 0.7120
454 151MeOH O2 452 1.083 2.252 2.066 -0.1815 0.0602 0.4418
455 151MeOH H3 453 1.030 2.241 2.150 -1.0538 0.3259 -0.0637
456 152MeOH Me1 454 0.698 1.830 2.204 0.1123 -0.2126 -0.0225
457 152MeOH O2 455 0.727 1.944 2.273 -0.2678 -0.6452 0.8690
458 152MeOH H3 456 0.661 2.014 2.246 0.5817 -1.2037 -3.4736
459 153MeOH Me1 457 1.286 0.249 1.587 0.1094 -0.1323 -0.0823
460 153MeOH O2 458 1.341 0.129 1.557 0.1017 -0.3050 0.5928
461 153MeOH H3 459 1.374 0.085 1.641 -1.3227 -1.1410 0.7380
462 154MeOH Me1 460 1.119 1.239 2.165 -0.1314 0.0883 0.2803
463 154MeOH O2 461 1.139 1.345 2.081 0.2335 -0.1185 0.1056
464 154MeOH H3 462 1.152 1.431 2.130 1.3748 0.2090 -0.7293
465 155MeOH Me1 463 0.667 0.258 2.026 -0.7434 0.1779 -0.7048
466 155MeOH O2 464 0.576 0.341 2.085 -0.4680 0.2344 -0.3574
467 155MeOH H3 465 0.546 0.401 2.012 -0.2945 0.6798 -0.0653
468 156MeOH Me1 466 0.726 1.159 0.853 0.0572 0.0792 -0.4615
469 156MeOH O2 467 0.861 1.142 0.849 0.0181 -0.6387 0.8167
470 156MeOH H3 468 0.877 1.071 0.780 0.5776 0.2185 0.0352
471 157MeOH Me1 469 2.010 1.831 1.499 0.1831 0.0653 0.0509
472 157MeOH O2 470 1.975 1.730 1.583 0.2046 0.2571 0.2887
473 157MeOH H3 471 2.031 1.650 1.563 -1.0334 -1.2314 2.3951
474 158MeOH Me1 472 0.072 0.585 1.692 0.0625 -0.6708 -0.1169
475 158MeOH O2 473 0.066 0.673 1.796 0.1956 -0.3084 -0.4168
476 158MeOH H3 474 -0.031 0.695 1.802 0.1553 -0.2260 -1.2209
477 159MeOH Me1 475 2.030 0.418 1.475 0.2015 0.0204 0.0473
478 159MeOH O2 476 1.945 0.360 1.387 0.4533 0.1081 -0.2526
479 159MeOH H3 477 1.860 0.324 1.425 0.0042 -1.8637 -2.8479
480 160MeOH Me1 478 0.922 0.233 2.348 0.4041 0.5086 -0.3990
481 160MeOH O2 479 1.049 0.280 2.352 0.2601 0.8562 0.3046
482 160MeOH H3 480 1.049 0.369 2.305 -0.0713 -0.0600 -1.5216
483 161MeOH Me1 481 0.907 1.280 0.426 0.0025 -0.0308 0.1829
484 161MeOH O2 482 0.974 1.186 0.499 0.7524 0.2412 -0.1491
485 161MeOH H3 483 0.919 1.141 0.569 -0.9712 1.4561 -0.6515
486 162MeOH Me1 484 0.778 0.460 1.367 0.0899 0.2111 -0.3688
487 162MeOH O2 485 0.689 0.456 1.265 -0.4916 -0.1844 0.1404
488 162MeOH H3 486 0.724 0.389 1.200 0.7014 -1.0408 1.6095
489 163MeOH Me1 487 2.080 1.275 0.152 1.0283 0.5091 -0.6220
490 163MeOH O2 488 2.081 1.234 0.022 0.0559 0.4432 -0.6152
491 163MeOH H3 489 1.989 1.199 0.004 0.7298 -0.7929 -1.9245
492 164MeOH Me1 490 0.484 0.660 1.102 -0.4361 0.2889 0.0045
493 164MeOH O2 491 0.498 0.657 1.237 -0.3583 0.5363 0.0022
494 164MeOH H3 492 0.562 0.581 1.250 -3.5530 -2.4125 -0.0870
495 165MeOH Me1 493 0.247 2.127 2.214 0.2224 -0.3229 0.3148
496 165MeOH O2 494 0.330 2.070 2.122 0.3176 0.3711 -0.0356
497 165MeOH H3 495 0.423 2.090 2.153 0.4268 -0.1885 -0.0063
498 166MeOH Me1 496 0.636 0.769 1.568 -0.4670 -0.3992 0.1860
499 166MeOH O2 497 0.597 0.892 1.524 0.3157 -0.3165 -0.2980
500 166MeOH H3 498 0.498 0.893 1.514 0.2736 0.3655 0.1371
501 167MeOH Me1 499 1.469 1.343 0.704 0.8266 -0.1481 0.2468
502 167MeOH O2 500 1.492 1.475 0.682 -0.3322 0.0072 -0.1025
503 167MeOH H3 501 1.561 1.482 0.609 0.0759 0.2524 0.3085
504 168MeOH Me1 502 0.172 0.345 0.554 0.3016 0.2638 0.4384
505 168MeOH O2 503 0.254 0.412 0.468 0.1952 0.5183 0.5348
506 168MeOH H3 504 0.212 0.394 0.379 0.4155 0.1116 0.5096
507 169MeOH Me1 505 0.372 0.980 0.350 -0.8027 -0.8705 0.0105
508 169MeOH O2 506 0.307 1.035 0.244 -0.3526 -0.2521 0.0512
509 169MeOH H3 507 0.227 0.983 0.218 0.1246 -1.2475 0.5091
510 170MeOH Me1 508 1.404 2.336 1.259 0.2177 0.1603 -0.2236
511 170MeOH O2 509 1.390 2.294 1.388 0.0011 0.1591 -0.2477
512 170MeOH H3 510 1.348 2.364 1.445 1.1783 0.0567 0.7823
513 171MeOH Me1 511 1.344 0.885 0.246 -0.1342 -0.0335 -0.0552
514 171MeOH O2 512 1.415 0.786 0.184 -0.2493 -0.1173 -0.0540
515 171MeOH H3 513 1.366 0.700 0.196 0.7578 -1.4839 -4.1628
516 172MeOH Me1 514 1.579 0.242 1.377 0.0871 -0.4826 0.3405
517 172MeOH O2 515 1.682 0.264 1.464 -0.2735 0.0528 0.6316
518 172MeOH H3 516 1.652 0.232 1.553 -0.1833 3.3186 1.9871
519 173MeOH Me1 517 1.315 1.914 1.824 0.4703 -0.1252 -0.4618
520 173MeOH O2 518 1.370 2.010 1.904 0.1066 -0.0743 -0.2692
521 173MeOH H3 519 1.463 1.977 1.919 -0.3873 -1.1868 0.4663
522 174MeOH Me1 520 1.020 1.033 0.144 0.3359 0.2434 -0.8014
523 174MeOH O2 521 0.937 1.137 0.116 0.2613 0.3741 -0.1041
524 174MeOH H3 522 0.884 1.180 0.189 0.1828 -0.5549 0.4104
525 175MeOH Me1 523 1.341 1.678 0.264 -0.3940 0.1661 0.4322
526 175MeOH O2 524 1.420 1.788 0.251 -0.3031 0.0844 0.2993
527 175MeOH H3 525 1.435 1.798 0.152 -1.8434 0.1262 0.0487
528 176MeOH Me1 526 1.129 2.208 1.604 -0.4381 0.1693 -0.0126
529 176MeOH O2 527 1.003 2.165 1.579 -0.2280 -0.1283 -0.5688
530 176MeOH H3 528 1.003 2.124 1.488 1.9389 0.4524 -0.8799
531 177MeOH Me1 529 1.342 0.688 1.575 0.3878 -0.2235 0.0337
532 177MeOH O2 530 1.228 0.762 1.590 0.3521 -0.1371 -0.6154
533 177MeOH H3 531 1.244 0.795 1.683 -1.0459 -0.1105 -0.3671
534 178MeOH Me1 532 0.090 1.646 1.045 -0.1415 0.0759 0.7673
535 178MeOH O2 533 -0.025 1.587 1.086 -0.4252 0.1317 0.0650
536 178MeOH H3 534 -0.002 1.543 1.173 2.5950 -1.7710 -1.5275
537 179MeOH Me1 535 1.869 0.151 1.166 -0.4359 -0.6048 -0.1382
538 179MeOH O2 536 1.895 0.132 1.034 0.6413 0.5004 -0.0950
539 179MeOH H3 537 1.853 0.197 0.971 -0.5352 -1.0733 -1.0020
540 180MeOH Me1 538 1.604 0.134 0.513 0.5603 0.0948 0.7049
541 180MeOH O2 539 1.617 -0.001 0.499 0.6779 0.1736 0.0109
542 180MeOH H3 540 1.637 -0.030 0.406 -1.5467 -0.2164 -0.4078
543 181MeOH Me1 541 1.380 1.191 1.585 0.3060 -0.3334 0.5068
544 181MeOH O2 542 1.285 1.132 1.506 0.3391 -0.2310 0.3910
545 181MeOH H3 543 1.313 1.150 1.412 1.0602 1.8960 0.9369
546 182MeOH Me1 544 1.602 0.934 0.509 -0.1298 -0.6468 0.3479
547 182MeOH O2 545 1.717 0.861 0.512 0.0610 -0.3734 -0.2260
548 182MeOH H3 546 1.693 0.769 0.543 0.1232 -0.2296 0.2695
549 183MeOH Me1 547 1.496 1.587 1.921 -0.2741 -0.1486 -0.6328
550 183MeOH O2 548 1.472 1.563 2.053 -0.5268 -0.1833 -0.6865
551 183MeOH H3 549 1.561 1.561 2.097 -0.7434 3.3513 0.2850
552 184MeOH Me1 550 0.426 1.454 2.104 0.2124 -0.2934 0.5224
553 184MeOH O2 551 0.472 1.567 2.044 0.0852 -0.6800 -0.3147
554 184MeOH H3 552 0.396 1.590 1.984 -0.3446 0.4703 0.6305
555 185MeOH Me1 553 1.311 0.485 0.103 -0.6252 0.0774 0.1152
556 185MeOH O2 554 1.278 0.569 0.205 -0.0536 -0.0106 0.3724
557 185MeOH H3 555 1.202 0.536 0.261 0.1159 2.2902 2.1368
558 186MeOH Me1 556 1.312 1.616 1.481 -0.7476 0.0014 0.4226
559 186MeOH O2 557 1.382 1.651 1.593 0.2065 -0.4929 -0.0089
560 186MeOH H3 558 1.480 1.640 1.577 0.1258 -0.9192 -0.2440
561 187MeOH Me1 559 1.672 0.598 1.591 -0.1294 0.3195 0.0288
562 187MeOH O2 560 1.633 0.660 1.476 0.1358 0.3676 -0.0369
563 187MeOH H3 561 1.720 0.699 1.447 1.0729 -0.8596 0.9782
564 188MeOH Me1 562 2.089 2.096 0.212 -0.4576 0.3120 -0.1148
565 188MeOH O2 563 2.069 2.026 0.098 0.1510 -0.2190 0.0986
566 188MeOH H3 564 2.043 2.089 0.025 1.4925 0.3551 0.0972
567 189MeOH Me1 565 1.205 0.836 0.537 0.8610 -0.0983 0.3772
568 189MeOH O2 566 1.111 0.768 0.608 -0.0765 0.6878 -0.0856
569 189MeOH H3 567 1.129 0.671 0.595 1.2182 1.2559 -3.4215
570 190MeOH Me1 568 0.332 1.068 0.816 0.1604 0.4796 0.3492
571 190MeOH O2 569 0.446 1.038 0.749 -0.1833 -0.2803 0.0890
572 190MeOH H3 570 0.477 1.113 0.689 1.3161 -1.1715 -0.2993
573 191MeOH Me1 571 0.657 1.658 0.200 -0.1541 -0.2869 -0.7231
574 191MeOH O2 572 0.770 1.605 0.255 -0.4448 -0.1715 -0.0055
575 191MeOH H3 573 0.795 1.535 0.188 -2.5864 -1.6776 0.6827
576 192MeOH Me1 574 1.505 1.654 1.175 -0.1260 0.2950 0.1264
577 192MeOH O2 575 1.388 1.704 1.127 -0.1096 0.2109 0.0002
578 192MeOH H3 576 1.392 1.694 1.028 2.5851 0.0946 0.0476
579 193MeOH Me1 577 0.367 0.589 1.889 -0.1581 -0.2971 0.0445
580 193MeOH O2 578 0.459 0.490 1.879 0.1504 -0.0064 -0.0286
581 193MeOH H3 579 0.450 0.438 1.793 -0.7905 -0.4897 0.3428
582 194MeOH Me1 580 0.110 0.968 2.026 -0.5272 -0.2442 -0.1038
583 194MeOH O2 581 0.140 0.836 2.014 1.0652 0.0778 0.1211
584 194MeOH H3 582 0.098 0.805 1.930 -0.8059 0.2964 0.9390
585 195MeOH Me1 583 0.118 0.707 0.211 -0.6502 -0.5158 0.3225
586 195MeOH O2 584 0.069 0.830 0.179 0.1598 -0.1787 0.3710
587 195MeOH H3 585 0.002 0.816 0.106 1.1190 0.6574 -0.7022
588 196MeOH Me1 586 0.746 0.132 1.125 0.1721 -0.6285 -0.3817
589 196MeOH O2 587 0.788 0.254 1.082 0.9331 -0.7802 -0.0692
590 196MeOH H3 588 0.888 0.255 1.090 0.8484 -1.8939 1.8820
591 197MeOH Me1 589 0.526 2.120 0.956 -0.2238 0.1721 0.6504
592 197MeOH O2 590 0.488 2.096 1.084 -0.4994 -0.3402 0.4749
593 197MeOH H3 591 0.555 2.144 1.141 -1.1432 0.2245 0.7762
594 198MeOH Me1 592 1.738 0.794 2.242 -0.4721 -0.4643 0.3726
595 198MeOH O2 593 1.756 0.895 2.153 -0.4814 -0.6137 0.1999
596 198MeOH H3 594 1.674 0.952 2.156 1.4490 2.4578 0.4829
597 199MeOH Me1 595 1.083 1.383 1.755 -0.2635 0.2425 0.4566
598 199MeOH O2 596 0.952 1.400 1.724 -0.1352 0.5631 0.0820
599 199MeOH H3 597 0.895 1.331 1.768 0.8289 -1.1464 -1.2454
600 200MeOH Me1 598 0.144 1.556 2.300 -0.3302 0.0493 0.0756
601 200MeOH O2 599 0.079 1.493 2.199 -0.0179 -0.3464 0.1194
602 200MeOH H3 600 0.020 1.418 2.229 1.6203 -1.7938 -0.1227
603 201MeOH Me1 601 1.354 0.772 2.270 0.1916 -0.0880 -0.6409
604 201MeOH O2 602 1.423 0.880 2.314 -0.2016 -0.0966 0.0056
605 201MeOH H3 603 1.441 0.866 2.411 -1.8296 1.8240 0.6469
606 202MeOH Me1 604 1.310 0.505 1.889 0.0713 0.2594 0.2108
607 202MeOH O2 605 1.368 0.614 1.947 0.3555 0.4022 -0.3324
608 202MeOH H3 606 1.306 0.690 1.932 0.0654 0.0896 -0.7516
609 203MeOH Me1 607 1.107 0.563 1.304 0.4497 0.2898 -0.0029
610 203MeOH O2 608 1.188 0.497 1.216 -0.2500 -0.4082 -0.1251
611 203MeOH H3 609 1.275 0.545 1.225 -0.2388 -0.5431 0.5249
612 204MeOH Me1 610 2.156 1.825 0.904 0.0929 -0.4536 -0.2497
613 204MeOH O2 611 2.222 1.710 0.872 -0.0163 -0.4497 -0.4913
614 204MeOH H3 612 2.255 1.682 0.962 0.8348 0.6301 -0.4420
615 205MeOH Me1 613 0.974 2.166 0.991 -0.4187 -0.3247 -0.8037
616 205MeOH O2 614 0.856 2.228 1.017 -0.0793 -0.1348 0.3240
617 205MeOH H3 615 0.850 2.290 0.939 -1.1900 -2.3144 -1.4399
618 206MeOH Me1 616 -0.027 2.292 0.119 0.0098 0.2134 -0.2289
619 206MeOH O2 617 0.058 2.330 0.020 0.4639 0.1595 0.1373
620 206MeOH H3 618 0.010 2.384 -0.049 0.6023 -0.6269 -0.5958
621 207MeOH Me1 619 0.678 0.675 2.282 -0.3835 0.3693 -0.2797
622 207MeOH O2 620 0.793 0.677 2.355 0.0404 0.3654 -0.9370
623 207MeOH H3 621 0.770 0.723 2.441 0.2255 0.4977 -0.9595
624 208MeOH Me1 622 2.233 0.066 1.071 -0.4256 -0.0616 0.3979
625 208MeOH O2 623 2.161 0.054 0.956 0.3634 0.4785 -0.1561
626 208MeOH H3 624 2.067 0.067 0.987 0.7137 -1.9601 2.3308
627 209MeOH Me1 625 0.863 1.964 0.710 0.3437 -0.0754 -0.0790
628 209MeOH O2 626 0.953 1.933 0.612 0.0466 -0.1522 -0.3281
629 209MeOH H3 627 0.918 1.851 0.567 0.4702 -0.7721 0.4381
630 210MeOH Me1 628 1.273 0.106 2.150 -0.0176 -0.1326 0.1398
631 210MeOH O2 629 1.240 0.061 2.026 0.3250 -0.1438 0.0508
632 210MeOH H3 630 1.173 -0.011 2.045 0.9683 -1.0209 -0.9183
633 211MeOH Me1 631 0.405 1.278 1.628 0.0323 -0.2460 0.1330
634 211MeOH O2 632 0.333 1.228 1.525 -0.0097 -0.6366 0.3505
635 211MeOH H3 633 0.327 1.128 1.525 -2.3806 -0.5468 0.4627
636 212MeOH Me1 634 0.111 2.305 0.530 -0.1275 -0.2917 -0.1027
637 212MeOH O2 635 0.076 2.255 0.409 -0.2087 -0.3271 -0.0643
638 212MeOH H3 636 0.037 2.165 0.422 2.2539 -1.9095 -2.4919
639 213MeOH Me1 637 1.199 0.999 1.894 -0.4637 0.0926 -0.4219
640 213MeOH O2 638 1.204 0.872 1.847 -0.0758 -0.2327 0.4682
641 213MeOH H3 639 1.109 0.839 1.839 -0.7421 1.9826 -2.5606
642 214MeOH Me1 640 0.417 2.171 1.562 -0.3288 0.5126 0.1256
643 214MeOH O2 641 0.442 2.252 1.668 -0.1965 0.5779 0.0446
644 214MeOH H3 642 0.534 2.238 1.705 0.2411 1.7889 -0.5411
645 215MeOH Me1 643 2.065 1.355 1.636 0.4628 -0.7016 -0.5393
646 215MeOH O2 644 2.093 1.487 1.619 -0.7124 -0.2819 0.5825
647 215MeOH H3 645 2.185 1.517 1.641 -0.4091 -0.2659 -0.6223
648 216MeOH Me1 646 1.553 1.235 1.902 0.4750 -0.0887 0.5102
649 216MeOH O2 647 1.666 1.241 1.826 0.1335 -0.5686 -0.0386
650 216MeOH H3 648 1.730 1.308 1.866 -0.4505 -0.0930 0.1183
651 2.38793 2.38793 2.38793