Quant m/z Other ID Compound Ret. Index Spectra Kegg PubChem ms5047-1-1 ms5047-1-1 ms5047-1-1 ms5047-1-2 ms5047-1-2 ms5047-1-2 ms5047-1-3 ms5047-1-3 ms5047-1-3 ms5047-2-1 ms5047-2-1 ms5047-2-1 ms5047-2-2 ms5047-2-2 ms5047-2-2 ms5047-2-3 ms5047-2-3 ms5047-2-3 ms5047-3-1 ms5047-3-1 ms5047-3-1 ms5047-3-2 ms5047-3-2 ms5047-3-2 ms5047-3-3 ms5047-3-3 ms5047-3-3 308.1196 Tyrphostin B44 (-) 4.30705 0 0 0 0 0 0 0 0 0 22.929718 22.906809 22.368683 21.994123 21.931282 21.936426 21.607374 21.600193 21.580755 22.891222 22.674973 22.574593 23.78823 22.36194 22.299232 18.42546 18.043571 17.92738 308.1195 Tyrphostin B44 (-) null 3.389035 3.389035 0 0 0 0 0 0 0 0 0 23.884182 23.813095 22.51224 22.212835 22.15115 22.154322 21.840239 21.795706 21.800026 23.836496 23.386057 23.16078 23.65698 22.665644 22.55197 20.867527 20.747997 18.608261 174.1119 174.1119@8.292076 8.292076 23.02986 22.070377 21.175657 22.816065 23.037615 20.562284 23.02796 23.336647 21.010519 22.994362 22.85647 20.197735 21.559397 18.55512 18.379383 21.500332 19.160673 18.91379 22.810892 22.316229 21.676708 23.96302 21.533335 19.289124 22.72329 22.284302 19.242538 115.0638 115.0638@6.345075 6.345075 23.156528 22.32199 21.517065 23.072647 23.141783 21.115246 23.21976 23.387094 21.577044 23.110487 22.945677 21.023394 21.250986 20.44869 20.43127 20.72861 20.4121 20.371672 22.963404 22.579681 22.004778 23.829231 21.91587 20.773417 22.81554 22.397427 20.812359 129.0794 129.0794@8.531075 8.531075 22.618475 21.18112 19.914263 22.298689 22.642826 18.896776 22.488834 22.850084 19.836042 22.383934 22.381239 18.550875 20.604132 15.620535 15.272339 21.03398 16.813982 16.379868 22.470293 21.784893 20.907618 23.319963 20.554035 17.097055 22.036991 21.425392 16.587543 334.0989 Penicillin G 6.583076 C05551 0 0 0 0 0 0 0 0 0 22.568907 22.43277 20.486168 20.439137 19.979603 19.93917 19.9867 19.903494 19.848574 22.384415 21.817394 21.24778 23.315842 20.944073 20.051134 17.143064 16.746319 15.658686 599.2754 599.2754@9.610057 9.610057 0 0 0 0 0 0 0 0 0 23.16668 23.575186 0 22.08281 12.803324 0 0 12.41257 0 23.10109 23.014309 0 23.983082 21.138657 12.712742 0 0 0 129.0424 Pyrroline hydroxycarboxylic acid 6.795077 C04281 22.063309 20.671797 19.506386 21.799656 22.059301 18.507938 22.025246 22.306843 19.544373 21.63239 21.533953 17.7499 19.16138 16.17557 16.12618 17.936892 16.45417 16.241425 21.739569 20.969124 20.04094 22.771227 20.01925 17.075563 21.55699 20.800869 17.029547 69.0591 69.0591@6.345075 6.345075 22.52625 21.706041 20.957909 22.420214 22.507544 20.585564 22.585379 22.753456 21.010368 22.464193 22.306816 20.512913 20.699644 19.940266 19.933512 20.213001 19.896576 19.87101 22.338926 21.947285 21.400385 23.201738 21.320293 20.26306 22.193205 21.78976 20.294298 187.1323 187.1323@8.574074 8.574074 21.804363 20.59124 19.402346 21.867651 22.103266 18.906614 22.501078 22.79046 20.397238 22.385813 22.278969 19.10906 21.214561 17.003046 16.666155 20.09116 17.056257 16.572906 19.51935 18.76752 17.894913 22.786251 20.443832 17.276152 22.0492 21.519075 17.420784 334.0969 Penicillin G null 7.262079 7.262079 C05551 0 0 0 0 0 0 0 0 0 21.695642 21.721432 18.030607 19.877623 14.612292 14.341032 19.550127 14.599913 14.47415 21.585855 21.026869 20.169718 22.38927 19.944742 15.65388 18.49678 17.738726 0 135.0547 Adenine 3.4410365 C00147 22.03491 21.191946 20.913786 22.046263 22.103807 20.962198 22.328398 22.472557 21.023125 21.14979 20.98459 20.282675 19.952929 19.954557 19.934464 19.56309 19.554598 19.53323 20.77316 20.533134 20.31252 22.255419 20.421322 20.313564 21.343517 21.198057 20.825794 83.0739 83.0739@8.529076 8.529076 21.432484 19.983803 18.741005 21.098639 21.4548 17.778116 21.30245 21.668375 18.68697 21.201963 21.18606 17.400646 19.44072 14.604205 14.19368 19.87468 15.685296 15.2730665 21.256466 20.560701 19.710056 22.112339 19.359144 16.127228 20.845165 20.281553 15.581818 668.3249 14-Deacetylnudicauline 1.0120047 C08673 21.902267 21.990587 22.03969 21.697485 21.664011 21.810081 22.11112 22.042063 22.218958 21.660078 21.621788 21.70117 22.429586 22.426107 22.43474 22.172056 22.138132 22.161058 16.596539 16.678242 16.638252 21.18206 21.52091 21.536713 21.731066 21.771189 21.789394 54.0481 C4 H6 5.9940724 21.443378 20.525328 19.824467 21.342226 21.507776 19.456272 21.58832 21.782963 19.905968 21.306751 21.214003 19.379429 19.411428 18.72152 18.716812 18.884596 18.596094 18.53481 21.177532 20.768822 20.271458 21.910673 20.217188 19.14321 21.019705 20.629175 19.231339 83.0376 C4 H5 N O 6.7940784 20.728401 19.302973 18.127178 20.475323 20.707302 17.191523 20.687555 20.976698 18.183329 20.257257 20.186241 16.441534 17.812353 14.906092 14.7934 16.568209 15.215343 15.018547 20.356544 19.542845 18.69129 21.440073 18.689205 15.819905 20.17141 19.440989 15.729593 174.1115 174.1115@8.292076 8.292076 23.02986 22.076056 21.175657 22.816065 23.037615 20.562159 23.02796 23.336647 21.010519 22.989485 22.85647 20.197735 21.559397 18.554499 18.379383 21.500332 19.161026 18.91414 22.797276 22.316229 21.676708 23.963028 21.533335 19.293756 22.72329 22.284302 19.250847 358.3083 358.3083@1.0540055 1.0540055 20.86844 20.915771 20.95382 20.85556 20.825853 20.882467 20.934027 20.869099 20.980658 21.019526 20.972143 21.065248 21.175781 21.182255 21.166388 21.272087 21.255896 21.265978 21.031502 21.029842 21.072525 20.766834 21.078493 21.10952 21.283066 21.302383 21.351755 58.0543 58.0543@5.1880636 5.1880636 20.747631 19.8694 20.466003 20.840584 22.048328 18.810596 20.327372 21.01668 20.845558 20.83447 20.419924 19.694342 20.44533 20.36533 19.567982 19.482967 19.906553 19.576265 19.703987 19.976278 19.463789 20.861107 19.773804 19.795366 19.257868 21.874426 19.705656 352.1063 Penicilloic G acid 5.91507 C16672 0 0 0 0 0 0 0 0 0 20.659065 20.54102 16.888018 16.675074 0 15.825878 15.741678 15.74759 15.436289 20.044739 19.15107 18.221186 21.281658 17.793697 16.67215 15.273541 14.384717 0 68.063 Isoprene 5.8480706 C16521 21.06696 20.3204 19.944878 20.849586 21.148561 19.769629 21.338425 21.409037 19.993032 20.807146 20.859447 19.65424 19.457834 19.134808 19.142708 18.959045 18.819397 18.825558 20.710714 20.368076 20.135672 21.12972 20.115128 19.577034 20.50083 20.363747 19.636042 85.0901 Piperidine 5.77207 C01746 20.917341 20.220192 20.159683 20.881153 21.29535 20.037962 21.1989 21.487988 20.302664 20.736904 21.031963 19.959814 19.741665 19.48467 19.492643 19.294033 19.211376 19.176163 20.688623 20.27811 20.287144 20.940355 20.364729 19.881851 20.408194 20.369278 19.916628 375.252 375.252@1.045005 1.045005 19.353178 19.32448 19.267721 20.903322 20.834808 20.883337 20.680603 20.627821 20.672823 20.005651 20.007698 19.945969 19.94208 19.679161 19.52806 18.944113 18.935692 18.913797 19.955816 19.919245 19.994473 18.84489 18.98342 19.014303 21.123549 21.163115 21.12251 636.2977 C26 H40 N10 O9 0.9870046 20.451284 20.555164 20.585062 21.111618 21.106853 21.218496 20.556776 20.502918 20.63002 20.39672 20.31981 20.374151 20.348648 19.764925 19.891045 20.563505 20.489561 20.48495 21.345999 21.316822 21.374588 20.540482 20.813148 20.811834 21.052944 21.076952 21.034733 89.9702 89.9702@5.5100675 5.5100675 20.649244 19.955496 19.462093 20.601732 20.698889 19.253641 20.864435 21.007908 19.555841 20.679502 20.563381 19.293427 19.29415 18.917938 18.9105 19.026718 18.8131 18.7742 20.54357 20.216707 19.852821 21.555233 19.769554 19.138609 20.331594 20.117104 19.134924 83.0376 83.0376@7.0280848 7.0280848 20.405643 18.832108 17.26114 20.166384 20.361778 16.074602 20.326998 20.657717 17.404976 20.058813 20.034561 15.919608 18.328424 0 0 18.428627 14.503452 14.375719 19.993378 19.242718 18.26915 21.067451 18.07752 14.658379 20.004427 19.31704 14.089782 90.0316 90.0316@2.8280268 2.8280268 19.891045 19.951567 20.154005 19.82579 20.261871 20.168205 19.99548 19.776648 20.51968 19.570305 20.099089 19.955254 20.247448 0 0 0 0 0 19.206432 0 0 19.896723 20.659483 19.186453 0 17.575716 19.14056 662.4468 662.4468@0.97900444 0.97900444 20.812195 20.728647 20.755705 21.22398 21.205166 21.046118 20.620655 20.578451 20.557035 20.60274 20.593657 20.489458 20.684412 20.684765 20.664604 21.132088 21.11978 21.056902 19.781492 19.711624 19.766714 20.663525 20.718477 20.77066 21.00651 21.076097 20.992552 414.2047 414.2047@1.0950055:1 1.0950055 20.661203 20.7264 20.752735 20.745794 20.702515 20.791502 20.789349 20.706537 20.838476 20.249655 20.19727 20.276121 20.69767 20.681337 20.709064 20.89929 20.842962 20.843061 19.923012 19.931034 19.945316 20.562147 20.93726 20.921898 20.755024 20.803543 20.809925 494.1814 Harpagoside 1.1450061 C09783 20.70041 20.77979 20.854012 19.319933 19.248627 19.402193 20.046532 19.925453 20.128927 19.507925 19.495535 19.624918 20.660774 20.66155 20.68101 20.491186 20.40782 20.442146 11.642052 11.875365 11.738515 19.442186 19.888887 19.907328 18.603933 18.62223 18.71843 90.0315 90.0315@2.7480257 2.7480257 17.488176 18.162981 19.122639 19.937529 19.370352 18.736122 20.145254 19.82943 19.302805 19.804983 20.183372 18.404861 18.431282 19.873331 19.762161 20.815386 20.012972 19.95757 19.40103 19.47714 18.648062 19.767206 20.161736 18.519384 19.932642 18.917307 18.409979 225.9442 225.9442@5.509067 5.509067 20.209398 19.298578 18.85661 20.124908 20.267826 18.615065 20.38064 20.602442 18.916773 20.168728 20.12066 18.653198 18.633339 18.247288 18.245354 18.279285 18.093985 18.08987 20.03611 19.527637 19.278389 21.17557 19.150915 18.504704 19.788774 19.531998 18.479883 147.053 147.053@7.0280848 7.0280848 20.07916 18.519686 17.291378 19.69101 20.139704 16.116323 20.07418 20.392254 17.313211 19.780212 19.83571 15.918374 18.345764 0 0 18.474522 14.50606 14.18828 19.68659 18.807426 18.122 20.651665 17.963161 14.592749 19.45057 19.004656 14.114393 131.0579 131.0579@6.4700766 6.4700766 20.049433 18.253054 16.680084 19.676163 19.993904 15.713761 20.170397 20.394358 16.757078 19.873295 19.694538 15.455456 16.782717 14.741731 14.640188 15.739358 15.059217 14.910736 19.596918 18.69268 17.671396 21.10419 17.502537 15.1527195 19.4621 18.728422 14.98513 129.0424 129.0424@7.025088 7.025088 20.21814 18.792534 17.067087 20.051735 20.006989 15.481326 20.011019 20.295616 16.99979 19.946438 19.516785 15.307095 17.793247 0 0 18.084896 13.791773 13.521968 19.959208 19.404343 18.226374 21.02851 17.58378 13.430583 20.04528 19.025928 0 194.1154 194.1154@1.7730123 1.7730123 20.453127 20.248032 20.207153 20.573803 20.63586 20.397078 20.834808 20.99562 20.686708 20.350462 20.48533 20.392399 20.198166 20.133038 20.37914 20.056349 20.110594 20.085115 20.204062 20.19598 20.092161 20.91478 20.325838 20.220388 20.889101 20.88835 20.770737 68.0592 C5 H8 5.8480706 21.06696 20.3204 19.944878 20.849586 21.148561 19.77573 21.33815 21.424423 20.04712 20.807146 20.859447 19.65424 19.458576 19.134808 19.143835 18.959045 18.819397 18.825558 20.710714 20.367718 20.135672 21.12972 20.115128 19.577034 20.50083 20.363747 19.635197 69.0589 69.0589@6.345075 6.345075 22.526255 21.706041 20.957909 22.420214 22.507544 20.5855 22.585379 22.753456 21.011902 22.464176 22.306816 20.512922 20.699677 19.939241 19.934235 20.21296 19.896694 19.87101 22.338926 21.947311 21.400467 23.200115 21.320293 20.26266 22.194569 21.78976 20.294298 131.0944 L-Isoleucine 5.77207 C00407 20.38422 19.678879 19.613352 20.331848 20.764177 19.504656 20.656242 20.956867 19.750406 20.20348 20.504221 19.400871 19.187674 18.955297 18.953009 18.776976 18.558573 18.6473 20.163908 19.730732 19.725704 20.439024 19.812447 19.352283 19.874546 19.814987 19.373665 168.0512 168.0512@6.7920775 6.7920775 20.273384 20.668774 20.00802 20.85853 19.965834 19.314705 20.705414 19.937054 20.01047 20.747164 20.683523 18.539837 19.838531 16.160501 16.101463 18.772594 16.533802 16.241907 19.570099 20.910498 20.517347 19.662575 20.254053 17.646643 20.87941 20.792194 17.442936 103.0999 2-Amino-3-methyl-1-butanol 5.7890697 19.464687 19.294874 19.29727 19.547043 19.652546 19.373207 19.747856 19.985146 19.408928 19.028004 19.067389 18.896751 18.561165 18.58353 18.580038 18.179874 18.137886 18.138308 19.704565 19.602472 19.613342 20.8596 19.73141 19.69939 20.07801 20.073545 20.060432 168.0322 C5 H6 N5 O2 6.7920775 20.27518 20.668056 20.007288 20.858957 19.964542 19.31311 20.704191 19.935974 20.009241 20.747929 20.682306 18.536814 19.837442 16.160501 16.098812 18.7708 16.5319 16.241907 19.568974 20.90952 20.516075 20.05794 20.252728 17.644735 20.880219 20.791908 17.44044 120.0436 120.0436@7.334079 7.334079 20.359417 20.908379 20.01637 20.691446 20.459255 19.356901 19.882793 19.751219 20.150236 22.012173 22.497347 19.070034 21.621574 0 0 21.389118 16.153769 0 21.637411 21.21036 22.01206 17.354921 20.677404 17.626038 21.789265 21.070923 0 326.194 326.194@3.1980321 3.1980321 19.359983 19.779036 19.702044 19.767746 18.752365 19.841312 18.679213 18.194992 19.983313 19.31204 19.642942 19.923265 19.817547 19.81264 19.83127 19.638355 19.659445 19.631208 19.83122 19.871698 19.860415 18.514856 20.03781 20.01242 20.565887 20.574318 20.509245 287.2822 287.2822@3.934044 3.934044 15.331232 18.497826 19.095953 14.794365 14.361806 18.38068 15.1577015 14.459624 19.643478 15.54433 15.788668 19.60436 19.594442 19.509155 19.477365 18.768478 18.852571 18.73276 18.642725 18.630459 18.713045 0 17.87134 18.637138 20.624212 20.691072 20.538443 187.1317 187.1317@8.708073 8.708073 19.45302 18.064896 16.363707 19.500433 19.67822 15.46084 20.242634 20.546562 17.32412 20.1115 19.657866 15.119022 18.55641 17.003046 12.437492 18.054037 17.056257 11.864959 16.601002 15.95465 15.17153 20.472076 17.399813 13.154027 19.614466 19.368559 17.420784 131.0946 L-Leucine 5.8470707 C00123 20.227125 19.520481 19.083872 19.975784 20.38715 18.804335 20.495298 20.599213 19.131563 19.856705 20.035275 18.727049 18.534798 18.315783 18.185558 18.106077 17.94212 18.011265 19.924904 19.402506 19.25848 20.180672 19.301258 18.707785 19.642141 19.476936 18.71805 330.1005 C14 H20 N O6 S 4.30605 0 0 0 0 0 0 0 0 0 19.556976 19.019587 18.5138 18.160398 18.072855 18.087996 17.786047 17.74438 17.76299 19.376717 19.160826 18.871887 19.903246 18.636261 18.415627 16.580524 15.139751 13.730045 238.1416 Pirimicarb 2.1540172 C11079 19.978245 19.81969 19.69729 20.111284 20.168262 19.903683 20.403969 20.476366 20.110699 19.852419 19.974075 19.811018 19.657906 19.648867 19.733805 19.54917 19.608025 19.580397 19.760027 19.759272 19.65741 20.38291 19.853565 19.803791 20.505602 20.477304 20.39197 668.3249 14-Deacetylnudicauline nullnullnull 1.0120047 1.0120047 C08673 21.902267 21.990646 22.03969 21.697485 21.664011 21.810081 22.11112 22.042063 22.218958 21.660078 21.621788 21.70117 22.429586 22.426056 22.43474 22.172056 22.138132 22.161058 16.596539 16.678242 16.638252 21.18206 21.52091 21.53632 21.731066 21.771189 21.789394 156.089 156.089@7.3890805 7.3890805 18.969051 17.742737 16.797585 18.493792 18.766642 15.750732 19.784107 20.06211 17.589352 19.534307 19.522211 16.887947 17.445976 15.370313 15.36167 15.635633 14.299995 14.2034235 14.442037 13.791366 13.218715 20.344646 17.718365 15.275215 18.465998 17.96218 15.016243 117.0788 117.0788@5.9940724 5.9940724 19.916508 18.955591 18.261158 19.79481 19.973318 17.913847 20.060516 20.278086 18.302746 19.766758 19.748968 17.793217 17.864996 17.217096 17.121262 17.325825 17.032196 17.03127 19.639742 19.152533 18.684826 20.35786 18.637821 17.55895 19.53065 19.078314 17.637602 131.0695 Creatine 6.9990788 C00300 0 0 0 0 0 0 0 0 0 19.730618 19.57167 15.528484 17.203367 13.920912 13.753008 16.567986 14.335879 14.062046 19.214458 18.508604 17.569069 20.3608 17.317844 13.992938 19.079441 18.458227 14.047123 155.0692 155.0692@8.516075 8.516075 19.383932 19.244362 18.00944 19.557985 19.572742 17.147373 19.448738 19.499018 18.057194 19.963655 19.93929 16.89814 17.666779 14.467732 13.850577 17.241566 15.44398 15.145096 19.745012 20.141548 19.208668 19.3971 18.790806 15.620249 19.367508 18.49551 15.341276 370.2204 Compound III(S) 3.5880387 C06495 19.355469 19.18277 19.120577 19.500994 19.535166 19.226658 19.730206 19.79976 19.40124 19.620363 19.629456 19.492037 19.309158 19.306374 19.305023 19.083097 19.069965 19.07527 19.523153 19.447405 19.432045 19.888762 19.58043 19.571392 20.029589 20.004976 19.935755 282.1679 282.1679@2.661024 2.661024 19.391323 19.320724 19.247915 19.556122 19.634827 19.425978 19.87292 19.877981 19.592196 19.489044 19.527252 19.446 19.296078 19.434792 19.472944 19.454456 19.751766 19.78839 19.330341 19.375364 19.350847 19.940542 19.540794 19.474247 20.0832 20.084368 20.010311 151.0248 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate 6.7910776 C04584 20.815012 20.568739 19.871899 20.778975 20.63807 19.10604 20.623556 19.834059 19.881699 20.670902 20.608097 18.18395 19.681591 14.489159 14.366732 18.400684 15.232496 14.615974 20.974234 20.822899 20.397629 20.826216 20.146826 17.024317 20.798826 20.705723 16.720032 99.0318 99.0318@6.8440776 6.8440776 18.836384 17.17994 15.477569 18.637405 18.671524 14.786474 19.68754 19.845743 16.529049 19.427435 19.061682 15.400112 16.619804 14.82476 14.792943 14.662168 13.864476 13.629927 15.699978 14.874454 13.801406 20.2065 16.68346 14.324391 18.863047 18.22394 14.584375 462.157 462.157@1.0870054 1.0870054 19.652977 19.742655 19.763842 19.148699 19.097017 19.19888 18.93129 18.848965 18.994268 18.700579 18.630964 18.68432 19.09124 19.064798 19.106197 19.248573 19.1631 19.190016 13.29577 0 13.237359 18.050188 18.45662 18.443518 18.263063 18.324093 18.348179 144.0422 144.0422@2.746025 2.746025 20.098867 19.838806 18.1615 19.932634 18.402412 19.232601 20.388517 19.746489 18.316021 19.743818 19.847118 18.365608 18.74455 17.720177 19.562674 19.744928 17.434954 0 19.713392 20.176804 12.423379 19.51365 17.940722 18.57253 19.578285 19.558575 18.649601 90.0316 90.0316@2.7450254 2.7450254 17.488176 18.162981 19.12263 19.929016 19.370352 18.736122 18.984785 19.8302 19.302805 19.80402 20.183372 18.389254 18.40165 19.873318 19.762161 20.815378 20.012962 19.95756 19.40103 19.47714 18.648062 0 20.161806 18.519384 19.932642 18.917307 18.409979 414.2045 414.2045@1.0950055 1.0950055 20.661314 20.726484 20.752903 20.747173 20.703505 20.792292 20.789753 20.707312 20.838745 20.250683 20.19842 20.27688 20.698244 20.68198 20.709627 20.899538 20.84312 20.843239 19.925026 19.932837 19.947823 20.563257 20.937515 20.922525 20.75676 20.805893 20.812557 175.0577 175.0577@5.769069 5.769069 18.232426 18.282282 16.290144 18.204208 18.259117 16.2077 18.658268 18.66629 16.3834 18.29009 17.289415 16.05242 15.979469 15.872891 15.871689 15.801001 15.724141 15.709945 18.048424 17.904016 16.852762 19.787228 16.372932 16.015045 18.056812 17.413223 16.069073 88.0529 88.0529@1.6150109 1.6150109 18.183378 17.787914 17.583126 17.853674 18.132078 17.622103 18.400196 18.534288 17.91827 17.92266 17.988945 17.596197 17.507421 17.446203 17.701347 17.290316 17.337675 17.332893 16.703552 16.72756 16.615988 18.549768 17.576801 17.40838 18.02098 17.893354 17.7443 921.0026 921.0026@7.3170795 7.3170795 18.266888 19.25577 19.009659 19.48306 18.310682 18.242065 18.429493 17.782269 18.947857 17.147543 20.015102 18.054502 19.78131 0 0 20.207895 0 0 20.914902 20.16063 19.478453 12.093088 19.90443 16.017221 20.542313 19.474562 13.487463 144.0421 144.0421@2.7400258 2.7400258 20.028633 19.5507 19.19305 19.757874 18.516066 19.281523 19.141693 19.524744 18.923292 19.649412 20.2188 19.047558 18.833828 18.183853 17.07502 19.808743 19.600252 19.58027 19.713026 20.212337 19.525362 0 19.780172 18.016525 19.21453 18.615646 18.774487 431.2731 Istamycin C1 3.934044 C17996 18.71795 18.545704 18.461527 18.844107 18.861404 18.584402 19.153275 19.185555 18.764608 19.225582 19.251753 19.073227 18.785587 18.793251 18.801548 18.411415 18.422686 18.388035 19.13389 19.040276 19.040686 19.571205 19.148643 19.137423 19.382374 19.349947 19.30254 90.0318 90.0318@2.634024 2.634024 18.545609 17.956789 19.270567 18.425575 19.372839 19.119183 18.984785 0 19.292349 18.433598 18.827448 18.404497 18.507416 18.021051 18.947746 16.229551 18.554464 18.551584 18.95181 17.883915 18.166883 0 20.161839 19.037117 17.730663 18.45082 19.125347 162.0526 162.0526@2.7310252 2.7310252 19.012531 19.155466 18.489138 18.415205 18.5794 20.05936 18.666182 18.817799 18.69598 18.463114 18.65877 18.502563 20.04627 17.013388 16.852432 17.699245 17.093779 19.469007 18.977835 18.809774 19.075209 0 17.767984 19.871563 19.660921 18.374136 19.839252 668.3249 14-Deacetylnudicauline nullnullnull 1.0120047 :0 1.0120047 C08673 21.901976 21.99031 22.039331 21.697443 21.66354 21.80976 22.110756 22.04159 22.218412 21.660141 21.623615 21.704044 22.429338 22.42577 22.434652 22.171589 22.138323 22.160933 16.617453 16.72828 16.670061 21.182117 21.520073 21.536713 21.730694 21.770678 21.788961 287.282 287.282@3.9370434 3.9370434 15.331337 17.761545 19.097204 14.79467 14.361806 18.383434 15.1577015 14.459624 19.6442 15.506152 15.788668 19.605694 19.59735 19.513264 19.481096 18.77263 18.857702 18.738195 18.642769 18.630459 18.712742 0 17.408197 18.638401 20.624212 20.691319 20.541908 337.3337 337.3337@1.0790056 1.0790056 17.38969 17.42854 17.500017 17.014053 16.982124 17.04838 16.499378 16.413265 16.548943 16.826324 16.805101 16.91848 16.257057 16.302032 16.303888 16.246054 16.18441 16.186037 19.032242 19.029316 19.026945 15.953356 16.368114 16.326096 16.748049 16.773203 16.831852 90.0322 90.0322@3.1700318 3.1700318 0 0 0 18.988663 18.185383 0 0 14.495543 0 19.505362 18.355196 0 0 14.577016 14.705254 0 13.747145 13.945718 19.324154 20.594078 20.665173 15.783843 20.327631 15.290739 0 0 0 475.2992 Netilmicin 4.2590494 C07657 18.187618 18.0161 17.956093 18.287798 18.33678 18.011702 18.643927 18.671387 18.234388 18.882225 18.880604 18.731335 18.33952 18.349602 18.339085 17.80009 17.812479 17.811544 18.80034 18.696442 18.70837 19.212503 18.780111 18.738016 18.823738 18.803757 18.730812 724.6021 724.6021@1.0470054 1.0470054 18.58885 18.176535 18.362501 18.296383 18.59659 18.242788 18.421293 18.438738 18.417992 18.430696 18.612516 18.618382 18.399294 18.499382 18.501362 18.34015 18.343185 18.730385 19.173727 19.40947 19.185644 18.29945 18.339584 18.589289 18.561773 18.508947 18.498701 120.0436 120.0436@6.276075 6.276075 18.616594 16.698502 18.957962 17.667265 18.892015 0 16.902481 16.901669 16.439589 18.930065 16.613602 19.47752 15.492698 16.551378 0 0 16.40356 16.123333 18.925653 0 19.183002 14.128799 0 18.919662 18.998627 19.039543 15.577606 84.0215 84.0215@2.7430255 2.7430255 19.23523 17.312971 18.96998 19.240429 19.509417 18.601955 19.098299 18.763369 18.925472 19.180882 18.98928 17.665016 18.041418 19.252373 19.238272 19.37242 0 0 17.693222 19.541061 19.563818 19.112223 19.564587 19.655914 18.12166 18.75216 16.81657 131.0581 131.0581@6.544076 6.544076 19.278576 17.797295 15.08887 18.954496 18.580557 13.988773 18.952969 18.918924 15.371743 18.520948 18.113773 13.936545 15.747145 0 14.640188 14.944987 15.059217 14.910736 18.426014 17.827293 17.001827 21.09515 16.242931 15.1527195 19.085442 18.263096 14.98513 175.058 Guanidinosuccinic Acid 5.8470707 C03139 17.239693 18.282282 16.159063 17.442385 18.259117 15.975087 18.658268 18.66629 16.197273 17.22368 16.623482 15.897491 15.823765 15.620048 15.684092 15.572464 15.522826 15.510053 16.996717 16.938765 16.212477 19.192038 16.161762 15.886625 17.128529 16.45722 15.969319 330.2766 330.2766@1.0640053 1.0640053 18.2693 18.426052 18.423037 18.467602 18.464275 18.517141 18.275434 18.196415 18.323935 18.725891 18.717184 18.777586 18.423655 18.41744 18.42081 18.772163 18.755882 18.771757 16.702484 16.723368 16.735674 18.728893 19.034842 18.993057 18.857786 18.864717 18.93606 85.0532 85.0532@6.471086 6.471086 18.140387 16.192947 15.3770075 17.700928 18.080147 14.448827 18.214224 18.521646 14.959278 17.918385 17.782864 14.401746 14.960953 0 0 14.673419 0 13.534182 17.703465 16.650183 15.705875 18.842888 15.597179 13.689451 17.456442 16.75242 13.637983 193.0958 C7 H15 N O5 6.1950746 0 0 0 0 0 0 0 0 0 18.885998 18.769167 16.416964 16.887566 15.661472 15.642164 16.315434 15.733439 15.664252 18.698824 18.128176 17.560541 19.018867 17.25585 15.808965 14.613616 14.078901 11.437232 150.0889 150.0889@1.6160108 1.6160108 18.723665 18.502151 18.442583 18.86158 18.988337 18.7485 19.132236 19.27506 19.004108 18.44512 18.784163 18.612047 18.261044 18.072855 18.713198 18.239933 18.369146 18.276842 18.23521 18.163994 18.055119 19.102646 18.41831 18.386127 19.055721 18.979568 18.903664 192.0827 192.0827@1.6070107 1.6070107 17.066563 16.36709 15.938131 16.438255 16.639341 15.215799 17.016798 17.349152 15.702363 16.870943 16.785898 15.630182 15.944071 15.814332 15.6810465 15.382962 15.2437315 15.238069 0 0 0 17.843443 16.049295 15.498569 15.561198 15.290882 14.714996 55.0432 55.0432@6.265083 6.265083 0 0 0 0 0 14.94791 0 18.569265 0 0 0 0 0 13.795735 0 15.001056 0 13.986197 0 0 0 18.660578 0 14.108116 0 0 14.203271 315.3134 315.3134@3.874043 3.874043 13.767978 18.085749 16.599129 16.902445 0 17.289028 14.226863 13.548942 16.865467 13.346236 14.257756 18.454268 18.451195 18.341171 18.314629 17.531794 17.690393 17.546555 17.13944 17.41959 17.559668 0 17.516462 17.533222 19.333302 17.952116 18.106777 445.102 445.102@6.254074 6.254074 18.238773 16.987442 15.936638 18.035587 18.225357 15.069954 18.266338 18.488647 15.97891 17.987358 17.905699 14.746094 15.864307 13.762175 13.665559 15.009479 14.09317 13.944713 17.86065 17.209766 16.35676 18.954203 16.428213 14.1089325 17.846972 17.288387 14.096797 519.3252 C21 H43 N8 O7 4.5520535 17.645418 17.44731 17.34602 17.710585 17.737108 17.490404 18.071825 18.103374 17.676949 18.503994 18.51608 18.394627 17.908651 17.934214 17.908293 17.303905 17.304333 17.310019 18.426731 18.349083 18.341335 18.807228 18.411846 18.373735 18.261755 18.2714 18.211988 257.1025 5-Methylcytidine 8.751073 12.956195 12.017852 0 12.735556 13.004571 0 12.912516 13.01646 0 18.979168 18.817465 15.1329 17.257479 12.66378 12.567481 17.216812 14.076315 13.634583 17.5864 17.017036 16.372406 18.997007 15.989704 12.483059 17.558973 17.2444 12.314017 292.1152 292.1152@1.6080109 1.6080109 15.097621 14.216746 13.845098 14.480854 14.624909 13.2480755 15.0426855 15.308055 13.715747 15.025312 14.845833 13.687923 13.865057 13.682995 13.636964 13.31345 13.197523 13.2018175 0 0 0 16.486504 14.056045 13.542548 13.733863 13.491352 12.851163 921.0025 921.0025@2.0180156 2.0180156 19.19014 18.169647 18.86972 19.901314 18.196587 18.310865 17.648512 18.240717 19.064066 20.140936 17.787525 18.341429 20.328234 0 17.26685 19.749308 18.358484 16.794847 17.003298 18.39355 19.945305 18.961727 18.613382 19.392818 19.586063 19.08309 19.717638 84.0214 84.0214@2.7510254 2.7510254 19.2365 17.312971 18.96998 18.497969 19.507645 18.601871 19.098299 18.981312 17.331364 19.197676 18.990372 17.67502 18.04162 19.252373 19.238272 0 0 0 19.24226 19.539665 19.56452 18.642294 17.662758 19.655914 18.659697 18.75216 16.816622 382.1085 Neobanone 2.7640257 17.221983 14.357277 16.527187 17.118698 17.228941 15.528699 16.618988 16.410799 16.359337 16.530514 17.29723 16.080214 19.19022 18.36934 17.96696 18.87841 18.58049 18.5699 17.552414 16.317059 16.108953 15.537066 16.917652 18.31418 16.908556 16.58467 15.11248 136.0383 Hypoxanthine 2.6150239 C00262 18.223469 17.630281 17.494846 18.323837 18.527454 17.6269 18.662596 18.908398 17.681692 17.91603 17.935425 17.20873 16.878159 16.83706 16.947226 16.512863 16.62351 16.656704 17.337805 16.97823 16.87039 18.680655 16.986053 16.760044 17.587954 17.459671 17.311766 243.0852 Cytarabine 3.8880432 C02961 0 0 0 0 0 0 0 0 0 16.17853 15.988973 0 0 0 0 0 0 0 17.448858 16.671679 15.7788725 18.591394 13.772005 11.387479 17.39524 17.095118 11.880731 159.0269 159.0269@6.3470755 6.3470755 18.299494 17.55819 17.170874 18.273449 18.434383 16.884933 18.457422 18.66208 17.21089 18.313305 18.32881 16.844976 16.828459 16.357483 16.381897 16.405672 16.335634 16.298635 18.234823 17.879183 17.468569 18.881927 17.481194 16.652872 18.003914 17.691887 16.659187 549.6204 549.6204@3.7380407 3.7380407 19.485563 19.570263 19.54056 19.470984 19.425745 19.550316 18.867794 19.351063 19.513683 19.480717 19.422626 19.503473 19.60042 19.530083 19.555258 19.39523 19.45661 18.42118 19.494116 19.469183 19.51125 18.924341 19.512424 19.503267 19.460733 19.475471 19.496147 157.9569 157.9569@5.5100675 5.5100675 18.089771 17.419712 16.866203 18.004461 18.12159 16.611977 18.262926 18.441652 16.95531 18.133755 18.004747 16.682089 16.709661 16.33109 16.312687 16.426266 16.16589 16.192717 17.986359 17.624432 17.256908 19.013132 17.177866 16.559586 17.789005 17.491478 16.538038 707.5032 707.5032@0.9690044 0.9690044 17.24792 17.177673 17.314947 17.754053 17.875443 17.58519 17.279837 17.31343 17.174273 17.188425 16.961235 16.773912 17.327606 17.411486 17.396664 17.914232 17.877876 17.858887 17.955564 17.609295 17.89246 17.493011 17.291637 17.473278 18.038383 18.086452 18.008434 179.0792 179.0792@2.6250238 2.6250238 17.517801 18.483368 18.403025 19.120949 17.306667 16.430176 17.564299 0 18.03715 14.872578 17.02502 16.59082 18.913137 18.376354 18.359617 18.500866 18.284178 18.26595 17.032078 17.018112 17.720419 0 19.564772 18.712627 16.216179 17.82901 18.714214 117.0794 5-Aminopentanoic acid 6.6350765 C00431 19.091934 18.506683 19.263454 19.015678 19.31241 18.719675 19.07802 19.187399 19.216541 18.168507 17.990664 17.966127 18.407646 18.316135 18.601557 18.928438 18.654013 18.494316 18.201204 18.023354 18.056353 18.880922 17.51786 17.47933 17.431122 19.107817 17.226524 274.0895 5-Amino-1-ribofuranosylimidazole-4-carboxyamide 6.346075 C04663 17.698854 17.34465 17.37588 17.767765 18.134737 16.95956 17.896433 18.238348 17.363417 17.656704 18.005384 16.8569 16.834904 16.265247 16.289928 16.222248 16.167889 16.143225 17.69656 17.427338 17.292707 18.094324 17.51152 16.582584 17.407856 17.286106 16.669674 386.184 386.184@1.1110055 1.1110055 18.322395 18.40367 18.458017 18.050316 17.992413 18.072342 17.91279 17.85628 18.00416 17.846066 17.745123 17.856249 18.012684 18.003046 18.062384 18.296656 18.226877 18.245316 0 0 0 17.622145 18.026459 18.053837 17.794727 17.85648 17.902876 539.2406 539.2406@1.1470059 1.1470059 18.260326 18.393759 18.501982 17.125725 17.091394 17.16305 17.7968 17.727049 17.75488 17.267902 17.274607 17.34245 18.34708 18.470747 18.43035 18.12409 18.214931 18.279503 0 0 0 17.545876 17.770082 17.812954 16.513002 16.572493 16.613934 340.1706 340.1706@6.081072 6.081072 17.39058 16.393911 15.754235 17.301237 17.52025 15.595404 17.794752 18.10501 16.047615 17.53231 17.48608 16.016613 15.919655 15.584169 15.613443 15.504012 15.467159 15.457478 17.27981 16.821375 16.427328 18.543964 16.504137 15.853042 17.260342 16.932526 16.010046 683.195 C43 H23 N8 O2 0.9700045 18.66122 18.749292 18.81215 18.09791 18.017004 18.16507 18.435112 18.3468 18.53148 17.851273 17.720812 17.751362 18.453306 18.518269 18.525593 18.19866 18.059772 18.154373 18.12627 18.560015 18.368156 16.21631 16.47342 16.492996 16.639566 16.628218 16.692968 179.0942 2(N)-Methyl-norsalsolinol 1.2620066 0 0 0 0 0 0 0 0 0 18.558813 18.507488 18.586697 18.147825 18.142141 18.14437 17.53091 17.542896 17.52184 18.448484 18.450148 18.459904 18.021067 18.336872 18.324282 15.011927 14.892069 14.880157 563.3514 C23 H47 N8 O8 4.780057 17.222267 17.027906 16.971565 17.34395 17.346565 17.092913 17.65861 17.67913 17.287632 18.133377 18.194477 18.072762 17.61845 17.603018 17.607893 16.984697 16.965593 16.953127 18.081768 18.014565 18.05437 18.37615 18.076778 18.04728 17.930754 17.941013 17.899439 366.172 Orizabin 4.3100495 C09521 0 0 0 0 0 0 0 0 0 15.589095 16.821463 16.289587 16.023277 15.975064 15.991544 15.673475 15.812002 15.784046 16.7249 16.43733 16.326412 18.712872 16.307219 16.268047 13.587309 12.979961 13.447987 627.1867 627.1867@0.9810047 0.9810047 14.508352 14.826996 14.509528 14.291675 13.667001 14.182782 14.1678095 13.699573 14.03626 15.09943 18.30582 18.710342 15.263012 14.976071 15.470087 13.495106 16.725819 15.626194 15.24815 17.477774 16.137491 14.498101 14.29304 14.4076 13.811174 13.590352 13.208235 429.9053 429.9053@5.5100675 5.5100675 17.891397 17.028467 16.45311 17.788973 17.983505 16.164337 18.084518 18.324652 16.505766 17.897326 17.798409 16.240904 16.184954 15.736825 15.74073 15.850016 15.611746 15.59307 17.69331 17.295034 16.815508 18.923569 16.784405 16.051357 17.451147 17.086084 16.036667 390.2762 390.2762@0.9890047 0.9890047 17.573343 17.607113 17.640484 17.224003 17.203615 17.278458 17.545456 17.527157 17.558743 18.00103 17.597528 17.523884 17.753412 17.76083 17.70808 17.39811 17.213009 17.292906 16.742033 16.578062 16.67926 18.096458 18.321383 18.286436 17.686916 17.738436 17.773577 90.0376 90.0376@3.1680317 3.1680317 0 20.504196 0 0 0 0 0 14.495543 20.492834 0 19.135902 0 0 14.730258 14.705254 0 13.787699 13.945718 20.216661 20.579721 20.69205 0 20.327631 15.290739 0 0 0 58.0545 58.0545@5.919434 5.919434 17.28737 17.315432 17.149342 15.952241 16.414305 16.595417 16.360813 16.304012 17.012156 16.794504 16.073492 0 16.724447 16.676329 16.816484 16.514868 16.735966 15.4900675 16.767847 16.630993 0 0 16.776716 17.257387 17.382446 17.214756 16.549528 361.9182 361.9182@5.5100675 5.5100675 17.70195 16.86723 16.208729 17.593494 17.75659 16.000616 17.873335 18.107794 16.35275 17.674915 17.593872 16.055176 16.059599 15.64833 15.632655 15.707656 15.482493 15.47285 17.516224 17.103174 16.707293 18.696198 16.615673 15.927131 17.275688 16.937683 15.8982 636.2979 C26 H40 N10 O9 nullnullnull 0.9870046 0.9870046 20.449093 20.552654 20.583073 21.109512 21.104473 21.216225 20.554083 20.499866 20.627096 20.393684 20.316608 20.371078 20.346071 18.74657 18.752573 20.561115 20.485914 20.482534 21.343372 21.31408 21.371582 20.537685 20.810421 20.80857 21.050186 21.074183 21.032011 713.3814 713.3814@1.0120047 1.0120047 18.05312 17.997972 18.1586 17.743046 17.755741 17.85143 18.364866 18.21225 18.43157 18.023527 17.82844 17.96338 18.490068 18.50576 18.559397 18.56505 18.471294 18.558458 13.742941 13.637871 13.799383 17.77848 18.007286 18.02041 18.201641 18.33355 18.162489 370.2057 370.2057@8.343078 8.343078 17.693676 17.34525 16.772842 17.59915 17.733294 16.20543 18.15716 18.391806 16.93851 17.87419 17.856693 15.770303 16.863811 13.671872 13.34263 15.738805 14.381341 13.948915 15.7728815 16.084476 16.2891 18.1217 16.700968 14.636285 17.759796 17.667479 14.583435 696.5711 696.5711@1.0640053 1.0640053 18.28598 18.24222 18.00642 18.345093 18.045652 18.337055 18.286211 18.238367 18.290545 18.267979 18.539991 18.558855 18.338783 18.377834 18.374662 18.50957 18.477423 18.450949 17.45718 17.439173 17.165888 18.513874 18.71083 18.594719 18.676477 18.658424 18.14249 549.6203 549.6203@2.6030233 2.6030233 18.261692 18.980953 18.799774 18.12255 18.82733 17.954674 18.731314 18.758856 19.155401 18.724909 18.934292 18.422483 18.323086 18.287207 18.839466 19.135754 18.931738 18.10552 18.803268 19.851728 18.843256 15.080027 17.675268 18.444109 19.197334 19.19222 18.007349 117.1153 117.1153@5.0060587 5.0060587 17.219206 16.96119 17.215439 18.701609 18.7584 18.209253 17.490389 18.160969 17.463547 17.654587 17.391396 17.166174 16.694235 16.467064 16.90148 17.243917 17.262297 17.385653 16.564194 16.62571 16.692411 17.22502 16.972912 16.466492 17.871483 17.762012 17.605928 497.8922 497.8922@5.5100675 5.5100675 17.473705 16.533573 15.957238 17.344313 17.556955 15.64819 17.640938 17.926105 16.047592 17.448359 17.379032 15.713789 15.72198 15.2526655 15.211393 15.3285 15.104231 15.08298 17.269903 16.796621 16.34904 18.503565 16.336506 15.534607 16.994797 16.60064 15.492322 193.0737 Phenylacetylglycine 3.167032 C05598 0 0 0 0 0 0 0 0 0 16.931616 17.053745 18.287447 17.87528 17.30777 17.304146 17.133503 16.646868 16.586311 17.166496 17.467972 17.621416 15.869208 18.005245 17.754314 0 0 14.036087 409.1122 2-Hydroxyiminodibenzyl glucuronide 7.9730797 0 0 0 0 0 0 0 0 0 16.759315 16.368763 12.8394 13.479528 0 0 12.719603 12.071798 12.024101 16.306988 15.086759 14.18797 18.36826 13.990901 12.057314 0 0 0 144.0422 144.0422@2.6160238 2.6160238 18.800257 18.885124 20.361223 17.298948 18.909325 19.383179 18.913591 0 18.485413 18.646278 18.573025 18.433235 17.622675 17.564878 17.760954 19.808743 19.600252 19.58027 17.19467 17.934555 19.332844 0 18.160196 17.860304 17.620693 18.170736 18.16099 85.053 85.053@6.552078 6.552078 17.932198 16.487385 14.859583 17.790514 17.619755 14.6564245 18.196909 18.293535 15.729673 17.491 16.965706 14.752171 15.454299 14.64875 14.696097 13.997709 13.396872 14.336298 16.931166 16.301622 15.121736 17.925346 15.498943 14.347692 17.87847 17.142466 15.0351 164.0472 Phenylpyruvic acid 5.8450704 C00166 17.959057 17.14389 16.701374 17.813757 18.165918 16.496246 18.254578 18.477928 16.811575 17.759245 17.919626 16.458534 16.34705 15.976385 15.980162 15.895835 15.779873 15.770483 17.780264 17.304752 17.065773 18.197283 17.021404 16.321823 17.467987 17.30968 16.363964 384.1964 384.1964@6.1660743 6.1660743 16.785824 15.796496 15.2004385 16.71223 16.914991 14.973115 17.236294 17.571812 15.461991 17.10216 17.049658 15.510888 15.433064 15.150779 15.155411 15.088457 15.061075 15.042002 16.846506 16.372303 15.931984 18.24189 16.005865 15.356658 16.838379 16.477743 15.519575 75.0327 75.0327@6.560076 6.560076 17.798832 16.240326 15.174652 17.466722 17.941513 14.219093 17.8998 18.252378 15.221889 17.26513 17.207443 14.159398 15.498973 12.928888 12.849601 14.754627 13.355626 13.215078 17.093294 16.476952 15.718078 17.954065 15.883861 13.359612 17.235678 16.542442 13.18317 334.0986 Penicillin G null 7.262079 :0 7.262079 C05551 0 0 0 0 0 0 0 0 0 21.695192 21.721134 18.029406 19.87749 14.612292 14.465567 19.550127 14.599913 14.424495 21.585499 21.02662 20.169718 22.388218 19.944574 15.65388 18.496769 17.736837 0 101.0483 Homoserine lactone 6.7930875 C02926 17.404716 16.13639 15.148039 17.130762 17.393408 14.090112 17.353336 17.664955 15.134586 16.857702 16.867592 13.494105 14.69109 0 0 13.100497 12.168986 0 17.082544 16.38458 15.320413 17.972004 15.51422 12.868437 16.842682 16.266842 12.731744 129.0897 129.0897@8.310083 8.310083 18.01205 17.156479 16.35461 17.825996 17.987864 15.765545 17.913176 18.17827 16.416105 17.901556 17.858492 15.424297 16.67103 0 0 16.48828 14.477442 14.3587885 17.825426 17.33081 16.753883 18.447237 16.689657 14.704715 17.705416 17.26696 14.555189 415.1282 415.1282@6.332075 6.332075 17.255684 16.957941 14.997444 17.178976 16.662655 14.255029 17.1093 16.979904 15.163885 17.414587 16.958881 14.496792 15.542427 13.359886 13.366733 15.200093 13.548341 13.481043 17.462334 17.37678 16.915577 18.184624 16.006985 13.871425 17.421482 17.319973 13.867568 607.3778 Malyngamide J 4.9740596 17.170101 16.977917 16.934624 17.239748 17.279484 17.028154 17.579678 17.612473 17.238525 18.098566 18.152933 18.032125 17.56295 17.587543 17.599667 16.992596 16.974997 16.969893 18.073492 17.98592 18.010162 18.351469 18.027308 18.066309 17.905987 17.88275 17.866047 89.0481 89.0481@6.4170756 6.4170756 17.586342 16.392218 15.661556 17.350655 17.742025 15.018722 17.645807 17.94634 15.757155 17.560354 17.58922 14.906844 15.723687 13.830515 13.790044 15.0172 14.219546 13.981122 17.44748 16.832098 16.254807 18.389904 16.329762 14.364956 17.32199 16.789942 14.383163 240.0385 240.0385@8.449075 8.449075 17.438929 0 0 17.438622 17.579456 0 17.537909 17.919388 0 12.228217 14.769993 18.641504 18.265436 16.95887 16.924221 16.486065 17.039915 17.152027 0 20.043308 20.138983 18.163145 18.072353 16.599026 0 0 0 202.1427 ADMA 8.566074 C03626 0 0 0 0 0 0 0 0 0 17.363287 17.254559 14.139232 15.425216 12.821376 12.364956 15.066972 13.546292 13.367414 17.109932 16.443687 15.659577 18.261944 15.441809 13.251335 16.59482 15.999868 12.721099 88.0526 88.0526@1.7720124 1.7720124 17.622845 17.132118 17.296648 17.67326 17.758633 17.481602 18.003864 18.0918 17.736732 17.146082 17.508863 17.45298 17.291693 17.178907 17.469252 17.091364 17.207453 17.114384 17.284689 17.192862 17.225857 18.032604 17.300737 17.359596 17.971762 17.920864 17.80792 685.1953 685.1953@0.9700045 0.9700045 0 0 0 0 0 0 0 0 0 0 16.833447 16.999758 0 0 0 0 17.191204 17.060114 0 17.924887 17.463062 14.996253 15.30944 15.3604 0 0 0 120.0436 120.0436@5.7270694 5.7270694 0 17.504944 17.298153 0 0 17.766289 0 0 17.922798 0 0 17.55884 16.70462 17.390764 17.365442 16.471596 17.413372 17.397842 0 16.846397 17.314043 0 17.256891 17.2824 0 0 17.657835 536.1418 536.1418@0.9870046 0.9870046 14.256799 14.582672 14.175861 14.146807 13.505688 13.938752 13.934705 13.403012 13.981657 14.826648 17.880695 18.215216 14.950054 14.693215 15.096385 13.315008 16.549906 15.522552 15.231071 17.427567 16.198235 14.262462 14.113009 14.217125 13.568788 13.336925 12.964702 315.3132 315.3132@3.874043:1 3.874043 13.768081 18.085749 16.599142 16.902445 0 17.289028 14.226863 13.548942 16.865467 13.347759 14.257756 18.454268 18.451195 18.34111 18.314629 17.531794 17.690393 17.546555 17.139462 17.41959 17.559668 0 17.516415 17.533222 19.333302 17.952116 18.106777 127.024 127.024@6.413075 6.413075 17.687855 16.983984 16.04578 17.13949 17.349766 15.428327 17.284842 17.772959 15.969116 17.115166 17.19739 15.145017 16.086386 13.697836 13.559616 15.627419 14.224302 14.125898 17.070372 16.66865 16.320307 17.89153 16.29867 14.378092 16.963438 17.251278 14.311252 701.2058 701.2058@0.97800475 0.97800475 14.042685 14.483689 14.114555 13.98966 13.398876 13.87853 13.812177 13.36304 13.692616 14.675184 17.820889 18.234917 14.830763 14.605653 15.0870075 13.125252 16.232927 15.1442995 15.048742 17.302282 16.015633 14.166006 13.915039 14.126865 13.459431 13.334553 13.021326 156.0892 156.0892@7.1090794 7.1090794 16.282509 15.2715 14.143622 16.131273 15.833531 13.547135 17.181744 17.049486 14.489659 17.254225 16.910046 14.570449 15.233619 13.602003 13.7024975 14.135228 12.72366 12.667998 12.53187 11.805341 0 18.20438 14.855501 13.2843895 16.206652 15.949598 13.487212 559.3196 559.3196@4.202049:1 4.202049 16.466873 16.3023 16.249723 16.596205 16.641558 16.26327 16.955786 16.980173 16.511568 17.644842 17.636759 17.433691 16.727522 16.747223 16.748219 15.593012 15.601626 15.585462 17.572796 17.448536 17.436785 18.14097 17.38906 17.353716 16.70663 16.637388 16.583376 586.1417 586.1417@6.2500744 6.2500744 17.507902 16.21335 15.14398 17.289253 17.481209 14.183867 17.50457 17.708538 15.229533 17.218592 17.174038 13.808059 15.109546 12.377752 12.290883 14.102222 12.9128895 12.754052 17.11037 16.484493 15.617324 17.980759 15.670684 12.861669 17.085535 16.469276 12.974415 197.0899 197.0899@2.6110234 2.6110234 18.397057 18.640615 17.94367 18.082933 18.799553 19.211327 18.46303 0 18.8764 18.44389 18.344608 17.94509 17.740196 18.390574 15.847473 19.39546 18.643406 18.555117 18.492346 17.939602 18.635654 0 17.859924 18.733658 17.497087 18.334553 18.675379 132.0244 THTC 5.8570704 C11074 17.74831 17.029535 16.573559 17.611471 17.860353 16.338858 17.965784 18.137476 16.643349 17.566269 17.668968 16.31485 16.242039 15.857835 15.867568 15.774813 15.597965 15.622968 17.563791 17.132177 16.954117 17.915365 16.924778 16.216406 17.32236 17.122595 16.258438 603.3462 603.3462@4.5370536:1 4.5370536 16.844791 16.668095 16.571115 16.951523 16.959808 16.696981 17.30461 17.354887 16.895658 17.98557 17.991245 17.887796 17.15456 17.021555 17.17231 16.104721 16.141829 16.120987 17.922647 17.81724 17.705389 18.224981 17.78829 17.76887 17.10833 17.101843 17.064573 352.1084 Penicilloic G acid null 5.8170695 5.8170695 C16672 0 0 0 0 0 0 0 0 0 17.700474 17.930511 16.700968 16.285799 16.172836 16.180744 15.873445 15.826846 15.873564 17.726078 17.409159 16.606304 17.575613 16.558584 16.272758 15.269675 12.67992 12.187043 126.0315 126.0315@2.7480257 2.7480257 18.735493 17.255129 18.868069 17.598322 18.21432 18.551476 17.643496 17.21241 18.972677 17.372559 17.808002 18.519142 16.23334 17.890057 17.874022 18.052078 0 17.788967 18.18552 18.274105 18.969837 15.815358 19.165478 18.295198 15.042385 18.108208 15.287352 433.1146 N-(3-pyridyl)-Indomethacin amide 6.3440742 17.239683 17.336296 17.580914 17.446404 17.89928 17.179375 17.507849 17.929361 17.572765 17.083958 17.800148 17.054657 17.048477 16.47415 16.452515 16.420618 16.373478 16.363775 17.272903 17.23637 17.331615 17.615917 17.648174 16.804585 17.022161 17.09449 16.898508 443.1145 Met-Trp-OH 6.8220787 0 0 0 0 0 0 0 0 0 17.041027 17.007486 14.467732 14.949964 0 13.610794 14.10599 13.683213 0 16.870918 16.32441 15.689834 17.905388 15.411544 13.776639 12.555548 12.1228285 0 296.1454 296.1454@5.983072 5.983072 17.175724 16.452467 15.960252 17.095274 17.168104 15.798346 17.46887 17.657564 16.204456 17.46387 17.40838 16.150164 16.129887 15.836223 15.855818 15.823791 15.698976 15.711666 17.244244 16.879572 16.544617 17.962145 16.591026 16.049295 17.193295 16.97898 16.18859 565.8792 565.8792@5.5100675 5.5100675 17.148863 16.169983 15.589359 17.037407 17.258566 15.304673 17.337221 17.621973 15.653517 17.13668 17.077337 15.307592 15.347622 14.843284 14.891594 14.936823 14.687158 14.746882 16.919048 16.45266 16.012777 18.24382 15.96398 15.171137 16.661264 16.260147 15.167849 137.0451 137.0451@6.529076 6.529076 14.076816 14.649481 15.076148 14.237433 14.897279 15.467796 14.31437 14.803778 14.727549 14.714782 14.800193 0 14.894485 14.101073 14.045504 0 13.969296 12.813581 14.492041 15.011402 0 14.718961 14.997224 14.298062 14.711988 14.5931 13.532964 168.0871 C5 H14 N O5 8.525074 18.003286 17.691525 17.049528 17.83972 18.079256 16.272793 17.873552 17.815233 16.815508 16.8264 17.416286 15.930021 16.96645 12.764458 12.294333 16.701523 14.328114 13.941322 17.348848 17.425568 17.490616 16.672743 17.260414 14.722754 17.238964 17.610304 14.062889 113.0837 113.0837@1.4760092 1.4760092 15.602612 15.64861 15.695962 16.202908 16.104702 16.165436 17.99327 17.998877 17.91002 16.200266 17.251583 17.697844 16.764366 16.84817 16.819542 16.750092 16.789776 16.763718 15.917022 16.500172 16.11805 15.831035 16.098505 16.200611 16.776112 16.838995 16.901197 660.2021 Elloramycin A 4.30605 C12381 0 0 0 0 0 0 0 0 0 17.072615 17.314016 17.611046 17.001541 16.767977 16.77854 16.241127 16.24535 16.156458 17.23998 17.603748 17.840126 16.424854 17.691074 17.431301 11.72494 12.28251 0 414.2047 414.2047@1.0950055:2 1.0950055 20.661112 20.7264 20.752735 20.745794 20.702515 20.791502 20.789349 20.706537 20.838476 20.249655 20.19727 20.276121 20.69767 20.681337 20.709064 20.89929 20.842962 20.843061 19.922533 19.930737 19.945316 20.562147 20.93726 20.921354 20.755024 20.803543 20.809925 86.0375 86.0375@2.7440252 2.7440252 17.851402 18.599445 18.129398 17.148924 17.6663 17.814182 18.172417 16.506601 17.518576 17.83423 18.232603 17.696629 17.692602 17.14655 17.100641 17.279375 17.038157 17.008396 17.923738 18.638689 18.34261 17.563942 18.356684 17.494091 17.880756 17.474585 17.498444 155.0692 155.0692@8.5970745 8.5970745 18.254955 0 18.00944 18.816986 18.717764 17.147373 17.965834 18.247816 18.057194 18.262278 18.400766 16.89814 17.667458 14.467732 13.850577 18.539537 15.44398 15.145096 19.057625 20.125776 19.208668 19.35776 18.793669 15.653544 19.367167 18.64542 15.341276 187.0603 187.0603@5.6350684 5.6350684 17.390757 16.769167 15.725286 17.343454 20.363886 15.733731 20.481354 20.698183 15.781668 17.448519 16.841871 15.877452 15.647683 15.618873 15.527477 15.42764 15.369767 15.257092 17.318773 17.218744 16.783752 21.258448 16.323496 15.8907385 17.204475 17.114048 16.054987 759.2104 > limit 0.97000355 16.748049 16.829933 16.874128 16.222626 16.207129 16.33851 16.495481 16.427017 16.602133 16.279774 0 0 16.652536 16.65567 16.679081 16.044138 0 16.232777 0 0 0 0 15.145335 15.191291 0 0 14.933507 651.4036 PS(12:0/14:0) 5.1410613 16.704567 16.551798 15.33668 16.831987 16.850834 16.581495 17.099913 17.149569 16.784878 17.6091 17.646376 17.552279 17.124556 17.158628 17.1365 16.63058 16.621437 16.606941 17.58039 17.482903 17.534212 17.871315 17.58148 17.60422 17.526163 17.527958 17.493715 592.1489 592.1489@0.9710047 0.9710047 15.103125 15.266421 15.2502985 15.153315 15.09222 15.210861 15.158767 15.052016 15.3695965 14.1430645 14.827938 15.159358 15.171099 15.11358 15.136431 15.437849 15.823293 15.63501 16.161762 17.89205 17.078661 14.197063 14.092426 14.173833 13.605132 13.570923 13.544602 681.3546 C27 H41 N18 O4 0.9800046 16.313185 15.620392 15.718667 16.341553 16.384615 16.441973 15.081567 15.131454 15.775378 14.838662 16.264204 16.248243 14.809567 14.849845 14.869546 16.007158 15.153076 15.721232 18.11446 17.91114 18.056273 16.818195 16.9315 16.33055 16.721567 16.742981 16.245665 146.0685 146.0685@6.7890787 6.7890787 14.127592 0 20.151402 21.492016 12.827938 19.345575 13.982636 21.624779 20.168234 15.057906 13.677059 18.454163 19.936077 15.441972 15.364955 18.65241 15.955333 15.535397 21.579874 21.2344 0 16.231915 12.038233 17.397491 13.654412 13.237509 17.15059 647.3725 647.3725@4.795057 4.795057 16.56653 16.382675 16.316565 16.669079 16.6811 16.405224 16.988361 17.039068 16.631845 17.72164 17.752316 17.620743 16.944185 16.973742 16.937258 15.914058 15.853139 15.895505 17.647865 17.570484 17.614967 17.869461 17.550423 17.53001 16.87841 16.88979 16.855612 67.0431 67.0431@6.4700875 6.4700875 16.886757 15.0600195 13.772211 16.502754 16.81412 13.022368 16.992794 17.197063 13.816284 16.643532 16.502413 0 13.550507 0 0 13.023927 12.081484 0 16.38657 15.455712 14.469579 17.421646 14.345544 12.210671 16.26002 15.46183 0 757.2135 > limit nullnullnull 0.9700045 0.9700045 17.743526 17.835724 17.90753 17.23047 17.171343 17.318878 17.498148 17.40793 17.586107 17.346098 17.120703 17.124062 17.653852 17.673626 17.65262 17.017841 16.86787 16.951023 17.004692 17.456474 17.276451 15.836716 16.008297 16.056448 15.8834305 15.933045 15.925068 120.0436 120.0436@5.9540715 5.9540715 16.745228 17.565979 17.160845 16.982937 16.503065 17.05887 16.512648 16.654495 17.21066 16.948437 16.468098 15.9707575 16.8065 16.586136 15.389463 16.241444 17.29189 0 17.011347 17.110361 17.43987 0 0 17.231596 17.089584 17.517363 16.741941 240.1545 Dehydrofalcarinone 8.4350815 C08445 17.376423 0 0 0 0 0 0 0 0 13.524908 14.769993 18.640114 17.514074 16.95887 16.923815 16.431562 17.279673 17.127642 0 20.047338 0 18.145535 18.075829 17.608406 0 0 0 390.0945 5,6,5-Trihydroxy-3,7,2,4-tetramethoxyflavone 2.7710257 0 0 0 0 0 16.916357 0 0 0 0 0 16.995922 17.567192 16.77386 16.784992 17.710592 17.18319 17.166044 0 0 0 0 0 15.993756 0 0 15.793096 148.0523 148.0523@5.6320677 5.6320677 16.635477 16.93046 17.384792 16.831358 17.075603 17.531794 16.704376 16.823093 17.559496 16.71694 17.019266 17.55542 17.229015 17.235807 17.262012 16.805151 16.885242 16.885672 16.89859 16.969847 17.149212 16.26171 17.535025 17.643955 16.946392 17.007574 17.636122 403.0534 403.0534@6.4120765 6.4120765 16.930979 16.316406 16.0769 16.811462 17.094757 15.210671 16.924662 17.207567 16.040312 16.588451 16.908873 14.326077 16.1006 11.33818 11.349281 15.40584 13.069618 12.59782 16.662363 16.305634 15.940129 17.589504 16.110525 12.956739 16.570908 16.519512 12.969747 239.9597 239.9597@5.5100675 5.5100675 16.720457 15.75916 15.173638 16.589096 16.827095 14.938706 16.887281 17.17432 15.356452 16.673641 16.634556 14.901149 14.985708 14.499349 14.462119 14.457958 14.222266 14.225961 16.503298 16.042173 15.573736 17.84521 15.587485 14.714353 16.198273 15.842965 14.771076 179.0943 2(N)-Methyl-norsalsolinol null 1.2630072 1.2630072 0 0 0 0 0 0 0 0 0 18.558813 18.507202 18.586697 18.164886 18.14325 18.14292 17.531351 17.542896 17.5215 18.448774 18.450148 18.460396 18.021912 18.337795 18.32481 15.024318 14.894676 14.900914 102.0466 102.0466@5.634069 5.634069 16.757181 17.038458 17.498116 16.957918 17.200132 17.618315 16.839142 16.97077 17.642277 16.872784 17.168476 17.64404 17.345144 17.337458 17.379759 16.880253 16.995424 17.002573 17.058943 17.101166 17.269226 16.470865 17.648771 17.744965 17.078348 17.082232 17.720123 370.0944 Fraxin 0.9710047 C09266 17.827541 17.995579 17.984642 17.337421 17.24583 17.416674 17.575783 17.472158 17.665857 17.520111 18.266872 18.363943 17.791119 17.796015 17.837381 17.087442 17.471485 17.306782 17.332874 18.159891 17.637453 16.184042 16.315256 16.3713 16.05816 16.091394 16.048891 162.0528 162.0528@2.6050234 2.6050234 18.868961 19.722313 17.8861 17.862928 18.153027 20.05916 18.154379 19.081173 17.319998 17.25897 17.269802 19.398678 20.04627 19.07516 17.499107 17.645329 17.273796 19.469007 19.385735 18.760086 18.087418 15.444465 18.370258 19.871563 17.208387 19.240686 19.839252 691.3981 Chivosazole F 5.0070605 C15733 16.350645 16.187931 16.078194 16.410683 16.500593 16.228405 16.774363 16.786882 16.412619 17.483856 17.521431 17.388235 16.764223 16.770405 16.747013 15.757493 15.75068 15.740387 17.45698 17.382067 17.402056 17.650167 17.343819 17.373638 16.726458 16.753256 16.695393 289.1155 Ergine 2.3190196 C09160 0 0 0 0 0 0 0 0 0 16.873768 16.866228 15.695038 15.6351795 15.454364 15.463365 15.701605 15.642334 15.633052 15.6388035 15.23721 14.895433 17.360497 15.301603 14.854918 0 0 0 130.0745 130.0745@6.6280766 6.6280766 17.531366 15.862856 14.004308 16.950317 16.792854 13.0329075 17.988125 18.062878 14.603046 17.92277 17.343767 14.387411 14.878721 13.4540415 13.568074 13.389362 12.701306 12.5745945 13.469387 12.694357 11.689562 19.099798 15.299494 13.55866 17.15709 16.468496 13.240791 292.1384 Phenylbutyrylglutamine 6.786084 17.2934 17.106932 16.400763 17.286034 17.14815 15.575598 17.42228 17.056913 16.377296 17.15781 17.04578 14.654469 16.167517 0 0 14.79751 0 0 17.434498 17.318878 16.892305 17.164356 16.61896 13.341935 17.217741 17.12046 13.008953 126.0317 126.0317@2.7400258 2.7400258 17.644054 17.259256 18.864164 17.598322 16.235548 18.551476 16.512232 17.278267 18.972677 17.659529 17.072247 18.446836 17.308712 17.890057 17.874022 18.052078 17.81794 17.788967 18.287663 18.260326 18.97195 0 19.164198 18.295198 13.88979 18.042648 15.287315 633.8672 633.8672@5.5100675 5.5100675 16.837196 15.795254 15.250928 16.74979 16.95557 14.947272 17.038286 17.345621 15.336437 16.757013 16.765194 15.01959 14.986242 14.480664 14.53199 14.576957 14.309335 14.32411 16.59183 16.0567 15.60993 17.85617 15.661277 14.805139 16.342892 15.944415 14.838465 775.2244 775.2244@0.9710047 0.9710047 13.475607 13.955379 13.565697 13.460584 12.967226 13.379378 13.166791 12.76715 13.16475 13.973517 17.212305 17.574926 14.185727 14.007553 14.5438175 12.387478 15.5987215 14.505315 14.555367 16.884768 15.643771 13.670434 13.33971 13.5894165 12.8287325 12.589886 12.326711 701.8534 701.8534@5.509067 5.509067 16.616247 15.575421 14.998414 16.491226 16.740269 14.741363 16.749962 17.098814 15.095232 16.55981 16.535988 14.727016 14.76715 14.287424 14.272484 14.344712 13.98335 14.028683 16.366749 15.842202 15.392015 17.48955 15.3899 14.56944 16.044031 15.645349 14.601074 84.0215 84.0215@2.7330256 2.7330256 17.62234 17.312971 18.325916 17.88448 18.37104 18.601963 18.020113 18.763369 18.925636 17.198992 19.445623 17.66223 18.041536 19.252373 19.238272 19.37242 19.168869 0 18.213223 17.005777 19.563622 0 19.564587 19.655914 18.12166 18.708073 16.757025 144.0422 144.0422@2.6130238 2.6130238 18.128866 17.371223 0 18.075098 18.78037 19.306925 18.900757 0 18.361986 18.223497 18.580051 18.362295 19.140581 17.46334 19.57202 19.744928 17.488398 19.516245 0 17.61786 19.227083 0 17.537483 17.799206 18.554647 18.788715 18.038742 171.0328 171.0328@5.8600707 5.8600707 16.158808 15.639283 15.200821 16.200611 16.243248 15.079443 16.240065 16.468147 15.225547 16.10501 16.019005 14.950738 14.906702 14.701847 14.623539 14.691143 14.527843 14.563435 16.043005 15.823989 15.462152 17.528172 15.359304 14.898129 15.95422 15.598314 15.041874 203.0552 203.0552@5.8440704 5.8440704 16.402662 15.6584635 15.221475 16.35841 16.56193 15.022671 16.608196 16.855099 15.302959 16.354164 16.306274 15.021717 14.980363 14.708276 14.730895 14.66628 14.547798 14.624567 16.278921 15.947911 15.544059 17.541899 15.467032 14.862734 16.062847 15.793858 14.94782 921.0026 921.0026@6.5620756 6.5620756 15.485987 16.309885 15.590938 16.464449 16.551903 14.749188 16.321241 15.471485 15.649593 14.542307 15.124484 14.324673 15.872771 12.7473545 0 14.99338 13.944437 13.230921 15.581936 15.122383 14.530345 0 15.211775 14.906702 16.769218 0 0 153.0402 C4 H9 O6 6.540076 19.180016 16.535322 14.470023 18.91781 19.010324 13.460456 19.14868 19.293657 14.5480385 18.878803 11.733015 13.264735 14.857982 0 0 14.356795 12.517423 12.244364 14.352112 14.19591 15.765572 19.366362 15.220492 12.48432 18.911507 17.02253 13.969927 326.1941 326.1941@3.2000325 3.2000325 19.332165 19.768309 19.687681 19.746445 18.660322 19.826511 17.432909 16.035294 19.968594 19.257015 19.609877 19.893946 19.802996 19.801107 19.817698 19.625885 19.647139 19.621683 19.816816 19.854311 19.840704 11.790349 20.017336 20.000385 20.549923 20.548086 20.500784 208.1462 208.1462@1.0850055 1.0850055 14.287135 13.972712 14.324321 14.348521 14.309335 14.410187 14.01585 13.82466 13.79533 13.921655 14.049423 14.000705 14.2565775 14.462822 14.382218 0 12.728133 12.235415 17.440666 17.34472 17.184488 13.72462 13.807757 13.856133 14.989572 14.751282 15.03196 129.043 129.043@5.882071 5.882071 16.76504 15.933783 15.246926 16.604076 16.850945 14.899877 16.877644 17.090122 15.401913 17.11964 17.077608 15.288469 15.884265 15.129242 15.084311 15.807103 15.515792 15.401446 17.007837 16.541096 16.093603 17.064005 16.078838 14.942698 17.049902 16.653559 15.191175 459.2618 459.2618@1.0990056 1.0990056 17.236341 17.309273 17.354792 17.401897 17.205631 17.457926 17.322008 17.287252 17.435442 16.79799 16.726418 16.86242 17.062859 17.260773 17.072226 17.585806 17.555817 17.575176 17.394354 17.267801 17.274868 17.516754 17.682604 17.58782 17.472628 17.420643 17.363186 629.1853 629.1853@0.9830053 0.9830053 13.228067 13.62685 13.175238 0 12.375854 12.943248 0 12.3888235 12.948915 13.88054 16.894463 17.320438 0 13.735345 14.27314 12.129927 15.399279 14.306845 14.131294 16.179617 14.851017 13.227465 0 13.283378 12.637757 12.235715 11.979425 678.4031 C30 H62 O16 5.3040643 16.311853 16.210634 16.106482 16.449745 16.496542 16.224228 16.767202 16.770561 16.398878 17.186655 17.234444 17.153612 16.80904 16.800014 16.78255 16.338877 16.299477 16.31336 17.173746 17.081743 17.170345 17.472382 17.195305 17.179453 17.184885 17.222862 17.173277 314.0959 314.0959@1.6080109 1.6080109 14.898081 14.101976 13.715747 14.354869 14.458021 13.061541 14.85126 15.135068 13.59584 14.862202 14.692888 13.5208645 13.75238 13.507298 13.547376 13.192139 13.141309 13.106563 0 0 0 16.14051 13.838416 13.396738 13.63481 13.432412 12.7625885 103.0459 C4 H9 N S 5.858071 17.035336 16.311216 15.877955 16.884851 17.149231 15.674302 17.227785 17.433748 15.9545145 16.847082 16.940887 15.606695 15.545991 15.141867 15.146688 15.046612 14.94928 14.937327 16.857738 16.414833 16.14784 17.163128 16.176115 15.531565 16.598867 16.420092 15.521048 293.9314 293.9314@5.5100675 5.5100675 16.61127 15.823964 15.222078 16.542065 16.675915 15.0351 16.771027 16.981646 15.325692 16.60863 16.509 15.082398 15.045034 14.71129 14.661778 14.751962 14.5365505 14.480349 16.449553 16.088436 15.666501 17.634577 15.583936 14.963573 16.226488 15.907571 14.869497 735.425 C32 H65 N O17 5.180063 16.117826 15.972374 15.470723 16.291279 16.284082 16.02187 16.597616 16.61497 16.225208 17.241407 17.275116 17.184488 16.620134 16.579845 16.57992 15.671044 15.660581 15.599971 17.236706 17.155163 17.177118 17.40721 17.161486 17.174213 16.598663 16.61606 16.593407 420.309 420.309@1.0460051 1.0460051 15.374055 15.28175 15.3662195 17.142466 17.158352 17.121878 16.93061 16.872591 16.890228 16.438597 16.407267 16.414717 16.277033 16.194738 16.030666 15.374802 15.42492 15.281495 16.93843 16.764975 16.85854 15.671348 15.649172 15.860942 17.620914 17.616226 17.616621 668.5397 668.5397@1.0700053 1.0700053 16.793007 16.805164 16.7359 16.936375 16.964657 16.628033 16.623539 16.56592 16.653152 17.199787 17.162716 17.162008 16.565489 16.556791 16.477648 16.98763 16.911287 16.91701 14.150858 14.366117 14.359338 17.304325 17.432917 17.356417 17.142366 17.145494 17.115683 161.0425 C4 H7 N3 O4 5.996072 16.399261 15.787368 15.246667 16.334187 16.397692 14.963122 16.463396 16.691744 15.303887 15.571456 15.506773 14.8341255 14.944438 14.572049 14.551106 14.669937 14.543878 14.464546 15.700602 15.616089 15.343706 17.39652 15.276088 14.7257395 16.099964 15.821151 14.863218 445.2522 445.2522@6.2460747 6.2460747 15.829177 14.944345 14.425478 15.7528515 15.908533 14.258051 16.211319 16.456291 14.626849 16.157604 16.104742 14.792028 14.662279 14.471866 14.429537 14.361121 14.337552 14.361601 15.970938 15.508598 15.202774 17.15186 15.268834 14.7473545 15.954332 15.697375 14.880157 439.1615 Tyr Glu Glu 5.9970713 16.878061 15.88097 15.163728 16.722061 16.916496 14.737089 16.989393 17.188349 15.177731 14.858224 15.113295 14.15268 14.552849 13.993558 13.941047 14.153156 13.882357 13.895953 15.636284 15.318507 14.984374 16.347033 14.931061 14.148158 16.323353 15.894582 14.531016 727.1823 727.1823@6.2520776 6.2520776 17.090279 15.976184 14.989084 16.925497 17.05296 13.785044 17.049667 17.103462 14.9705105 16.79373 16.708195 13.288865 14.89202 11.471168 0 13.693159 12.255618 11.922213 16.757532 16.156517 15.398577 16.588203 15.30171 12.162392 16.762667 16.260717 12.110483 143.1308 (-)-Hygroline 4.913059 C10152 0 0 0 0 0 0 0 0 0 17.038736 17.046728 17.053164 16.222815 16.23141 16.242708 14.739728 14.715801 14.720672 17.288036 17.221172 17.291233 17.252472 17.24134 17.235687 16.538826 16.58273 16.53852 262.1386 Streptidine 8.240077 C00837 0 0 0 0 0 0 0 0 0 12.196909 15.430125 17.047625 16.069408 16.733055 16.716457 13.406471 17.077515 16.785528 14.226637 16.264828 16.696669 16.169455 17.319601 17.029547 14.248594 14.234967 15.226901 138.0405 138.0405@6.8470874 6.8470874 16.746292 16.20266 14.505688 16.771992 16.830292 13.621708 17.210766 17.379082 15.427771 17.212706 17.119133 14.1832485 15.66328 12.805945 12.8217745 13.908581 11.926296 11.741467 0 0 0 17.12881 15.703066 12.789126 17.020449 16.701847 12.889694 252.12 252.12@5.899071 5.899071 16.770432 16.085846 15.570034 16.664127 16.789062 15.383401 17.041039 17.250196 15.849943 16.887291 16.896711 15.746357 15.706712 15.391143 15.499379 15.468274 15.404476 15.378159 16.689821 16.378262 16.067812 17.025032 16.139072 15.556565 16.889265 16.62441 15.807279 703.2032 703.2032@0.9790041 0.9790041 12.969926 0 13.078151 12.912516 12.235117 12.879967 0 0 0 0 16.71963 17.112785 13.757495 13.536005 14.007378 11.982281 15.201588 0 13.931107 16.12503 14.849699 13.102304 12.810773 13.127995 12.449148 0 0 123.017 123.017@6.955066 6.955066 0 0 0 15.871617 0 16.263067 0 0 16.675447 0 0 16.07763 17.050571 15.484886 15.592107 0 15.456194 15.498008 0 0 17.080038 0 16.969814 15.609409 0 0 15.586899 515.2938 515.2938@3.8200421 3.8200421 15.657793 15.494167 15.347759 15.823367 15.691744 15.444045 16.16777 16.203253 15.661445 16.839056 16.840937 16.599695 15.889551 15.961903 15.931822 14.787546 14.759056 14.923467 16.759056 16.548792 16.604525 17.018082 16.56537 16.543468 15.76914 15.762745 15.765727 366.1723 Orizabin null 3.3970358 3.3970358 C09521 0 0 0 0 0 0 0 0 0 16.637035 16.686474 16.02137 15.767176 15.420289 15.471104 15.110768 15.065542 15.100169 16.96878 17.393953 17.249327 13.093252 16.666307 15.969791 15.22581 15.401513 12.943431 372.2895 372.2895@1.0770053 1.0770053 16.261047 16.396755 16.331688 16.792257 16.626335 16.810284 16.083853 16.151255 15.874598 16.855877 16.843418 16.910946 15.469101 15.733598 15.6199045 16.745779 16.725845 16.743664 16.380056 16.510548 16.43109 16.769747 17.069397 17.105581 16.89761 16.99068 16.984575 191.084 191.084@1.6080109 1.6080109 14.878051 14.130249 13.765492 14.265541 14.457445 12.984596 14.920818 15.159714 13.495855 14.691471 14.5687275 13.3644085 13.750183 13.540128 13.506556 13.075145 13.053756 13.061877 0 0 0 15.563047 13.925369 13.325868 13.3549385 13.048998 12.356177 161.105 C7 H15 N O3 7.471079 0 0 0 0 0 0 0 0 0 16.51257 16.516006 14.060865 15.180181 14.105417 14.106154 15.012624 14.48432 14.402812 15.458567 14.898743 14.205335 17.277615 14.68272 13.227165 15.818432 15.335983 13.325165 921.0027 921.0027@7.3170795 7.3170795 18.266888 19.268143 19.009659 19.48306 18.273367 18.242065 18.675505 17.673357 18.947857 17.428024 19.98324 18.047289 19.78131 0 0 20.207895 0 13.014195 20.914902 20.16063 19.478453 12.093088 19.469376 16.110994 20.542313 19.474562 0 105.0427 105.0427@6.4120765 6.4120765 16.947134 15.656621 14.64397 16.695229 17.034853 13.61586 17.000296 17.335808 14.748087 16.462486 16.65164 13.211279 14.742784 11.711666 0 13.863702 12.237209 11.96398 16.564522 15.841835 14.913357 17.642284 15.120846 12.277578 16.293165 15.978151 12.248817 431.2328 431.2328@1.0950055 1.0950055 18.562489 18.625637 18.678703 18.651802 18.573713 18.667631 18.50544 18.436369 18.571583 18.098295 18.03063 18.083546 18.584078 18.572308 18.600561 18.965403 18.898287 18.899153 18.164986 18.181992 18.218307 18.441887 18.905514 18.836353 18.523436 18.575228 18.582373 313.0235 313.0235@6.5540833 6.5540833 16.687977 16.646166 17.061708 16.61883 17.133533 16.727589 16.79443 17.165634 16.979246 0 13.170551 15.077024 15.207243 14.582318 14.488845 14.983171 15.156439 14.994442 0 12.127994 13.511628 0 14.795888 14.843676 15.612265 16.380276 15.979849 117.0793 5-Aminopentanoic acid nullnullnull 6.6340785 6.6340785 C00431 19.041069 18.604187 19.263454 19.015678 19.31241 18.719675 19.121113 19.117552 19.193205 18.168217 18.104557 17.966127 18.407646 17.929588 18.44956 18.188913 18.746767 18.570774 18.195175 18.46913 18.056353 18.880922 18.737944 17.47933 17.431122 19.109642 17.226524 132.0784 132.0784@1.7720124 1.7720124 16.724327 16.425314 16.349644 16.678793 16.865685 16.52879 17.098835 17.12899 16.81617 16.414536 16.698013 16.553524 16.37704 16.248688 16.533604 16.253847 16.232271 16.253773 16.214775 16.39699 16.26728 17.103237 16.336872 16.46469 17.07527 17.007893 16.920609 328.1335 Pencycuron 5.77107 C11012 16.194141 15.550897 14.7552 16.141289 15.914246 14.54025 16.241146 16.21483 14.83743 16.004002 15.537643 14.394932 14.276779 14.035057 14.001495 13.976295 13.851066 13.89548 15.887863 15.568133 14.998282 17.056288 14.795278 14.332806 15.798675 15.455038 14.496229 481.2082 Lankacidin C 5.770069 C15758 16.431303 15.727442 15.294045 16.3586 16.39406 15.172037 16.598097 16.717543 15.355902 16.183558 15.924487 14.715748 14.655084 14.466778 14.55878 14.449148 14.305207 14.36167 16.107054 15.689588 15.316634 16.908146 15.222908 14.7827425 15.919818 15.779797 15.044821 779.4509 PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) 5.3510633 C00350 15.840778 15.686118 15.616462 15.949576 16.007334 15.734287 16.281532 16.298582 15.947752 16.972889 16.96816 16.9261 16.31886 16.310541 16.309458 15.44453 15.44563 15.464993 16.901516 16.852274 16.87822 17.124506 16.840508 16.915354 16.414999 16.419895 16.366972 174.1118 174.1118@8.508076 8.508076 20.401941 19.152369 17.928871 19.328966 20.0618 17.077337 20.10101 20.16311 17.740927 20.345222 20.2041 17.73529 18.670538 15.245368 15.059133 19.909733 16.296665 16.018005 21.175982 21.518497 20.098785 22.804039 18.661928 16.562675 20.171762 20.074179 16.457413 163.0224 163.0224@6.253075 6.253075 16.495058 16.437866 15.323442 16.245014 16.942812 14.868726 16.448214 17.233713 15.420454 16.274086 16.991732 14.849063 15.545025 14.2081585 14.18828 15.240381 14.425085 14.394864 16.164003 15.638436 16.23848 17.056437 15.2047615 14.500281 15.999251 15.4886875 14.415939 210.1615 12-tridecynoic acid 1.1760064 16.640345 16.690666 16.770006 16.651176 16.572004 16.697647 16.152641 15.970466 16.17843 15.609756 15.773037 15.961812 14.789228 14.749764 15.026307 15.1899395 15.496822 15.360196 16.206785 16.737022 16.871832 14.751857 15.092881 15.128921 15.952241 16.069262 16.130772 75.0326 acetohydroxamic acid 3.1670275 C06808 0 0 0 0 0 0 0 0 0 16.786972 16.887054 16.677004 16.23534 15.904987 15.9464035 15.3660145 0 0 16.973417 17.172642 17.14398 16.001936 17.169563 16.329008 0 0 0 386.3387 386.3387@1.049005 1.049005 16.438873 16.563375 16.643744 16.538143 16.428295 16.572418 16.56284 16.514282 16.62145 16.513712 16.475353 16.622795 16.68457 16.70721 16.661346 16.809404 16.827404 16.862104 14.992363 15.05596 15.473769 16.39831 16.675503 16.677141 16.632015 16.857592 16.907875 336.101 Firocoxib 6.7710776 C18363 16.825567 16.773396 16.34447 16.791225 16.616047 16.165104 16.60785 16.595722 16.208006 15.350767 16.307379 15.976631 16.321487 15.08854 15.044352 16.350904 15.393023 15.221323 15.602061 15.47782 16.777872 15.26697 16.247261 15.828237 16.892448 16.829897 15.80909 990.3021 > limit null 4.30605 4.30605 0 0 0 0 0 0 0 0 0 15.145176 15.443234 16.823006 16.350006 16.266731 16.240623 15.724486 15.721661 15.684447 15.413694 15.991388 16.546036 13.875941 16.474388 16.719082 0 0 0 262.1387 Streptidine null 8.391076 8.391076 C00837 0 0 0 0 0 0 0 0 0 12.994352 15.068106 18.415382 17.620197 16.95887 16.92385 15.485357 17.280037 17.128489 0 19.90937 0 16.169455 17.285898 17.610397 0 0 0 304.0623 304.0623@6.2560797 6.2560797 16.369375 15.215647 14.265395 16.163925 16.302513 13.702389 16.385643 16.578358 14.262535 16.211414 16.093315 13.527477 14.292608 0 0 13.753113 12.9675865 12.743361 16.090092 15.488467 14.839105 16.97317 14.666502 12.882071 16.095686 15.543667 12.930368 358.3086 358.3086@1.0540055 1.0540055 20.345982 20.396347 20.433004 20.314302 20.296452 20.350502 20.396626 20.341911 20.460306 20.490736 20.440203 20.546408 20.64084 20.648527 20.630497 20.740784 20.72475 20.73631 20.52756 20.532888 20.570728 20.23791 20.547089 20.578856 20.737507 20.767773 20.810368 287.2824 287.2824@3.9180434 3.9180434 19.033886 18.505173 19.095953 18.296158 17.28466 18.38068 15.051549 0 19.643478 19.40374 19.521494 19.597271 19.59443 19.509127 19.477365 18.768261 18.852156 18.737925 18.642637 18.630459 18.713753 0 17.87149 18.63517 20.624376 16.760149 20.538443 144.0424 144.0424@2.6210237 2.6210237 18.614006 17.371223 20.297676 18.075098 18.78037 18.3371 18.422615 19.788576 18.184351 18.260584 18.607597 18.231644 17.547083 17.46334 19.571724 19.744928 17.52186 19.516245 17.032358 18.03504 19.225927 0 17.536777 17.709797 18.242159 18.788715 18.028343 777.2214 777.2214@0.9710054 0.9710054 12.574829 0 0 12.495356 12.023061 12.606174 12.294908 11.895953 12.250002 13.112276 16.300728 16.782576 13.279176 13.210671 0 11.573647 14.750812 13.67948 13.675957 15.965964 14.726538 0 12.629356 12.663336 12.04576 11.895197 11.419434 545.4025 C27 H53 N4 O7 1.1910073 16.307415 15.422097 15.469642 16.863811 16.809292 16.286486 16.44634 16.521784 15.5609 15.204418 15.322246 0 15.191676 0 0 15.103288 15.1815405 15.204723 13.928427 14.408794 14.427967 15.492322 15.214699 15.189439 14.820429 0 14.8850765 594.1482 594.1482@0.9710047 0.9710047 13.673199 13.8902645 13.842743 13.766114 0 13.743466 13.817683 13.80524 13.990901 12.778282 15.06175 0 13.828036 13.782589 13.862831 14.083313 15.581965 14.975176 14.85837 17.15638 16.199232 12.869016 12.980676 13.011927 0 0 12.196909 210.1243 (3S,7R)-iso-jasmonic acid 1.1760064 16.705322 16.639793 16.820229 16.653448 16.585873 16.626421 16.162922 15.964408 16.243118 15.630012 15.724967 15.98713 15.027345 15.080568 15.244512 15.419631 15.621909 15.571338 16.332771 16.800962 16.92284 14.955741 15.156635 15.331371 16.009544 16.121534 16.172134 389.1511 Gln Asn Glu 6.346075 16.366476 15.813155 15.529401 16.388588 16.676563 15.025183 16.555891 16.775341 15.543031 16.335478 16.574726 14.945353 14.99859 14.376939 14.340267 14.421341 14.282364 14.239002 16.325903 15.984107 15.643095 16.767965 15.802971 14.685296 16.083313 15.815008 14.79467 295.1075 Nitrothal-isopropyl 2.433021 C18873 0 0 0 0 0 0 0 0 0 17.400196 17.368813 16.923073 16.905775 16.582142 16.694685 17.027517 16.64304 16.618988 16.77122 16.654524 16.508924 15.593362 16.905739 16.448359 16.838392 16.73916 16.183462 222.0563 222.0563@0.99200517 0.99200517 12.190443 12.712097 12.439571 12.054265 11.591522 12.180841 12.10787 11.468624 12.071127 13.00088 16.044224 16.287586 13.217049 12.6865015 13.3549385 0 14.721367 13.713387 13.626965 15.7882595 14.372389 12.416005 12.234219 12.446049 11.513727 0 0 179.0673 179.0673@8.341076 8.341076 16.573174 15.692561 15.309831 16.296522 16.560303 14.929536 16.963945 17.14435 15.908861 16.766607 16.795584 14.156714 16.090794 13.54605 0 14.3583765 13.786678 13.681568 16.086447 16.738277 0 17.278013 16.50685 13.760512 16.519745 16.451017 13.677279 162.0527 162.0527@2.601024 2.601024 18.893427 19.722313 17.996555 0 18.272743 20.05916 0 18.07075 17.51509 17.032433 17.303326 19.398682 20.04627 19.074986 17.630459 17.741158 17.413248 0 19.385735 18.760086 19.306252 15.444465 18.370258 19.871563 17.177118 19.310532 19.839252 390.2793 390.2793@1.0820056 1.0820056 14.568788 14.451276 14.722701 0 0 14.73957 14.020892 14.386806 15.085016 0 14.748507 17.380527 14.743415 14.919795 14.963257 14.079567 13.7463045 17.17913 16.861862 16.893953 16.814959 0 0 14.850383 0 15.271097 15.34596 769.841 769.841@5.5070667 5.5070667 16.187468 15.068904 14.518038 15.998723 16.275124 14.209302 16.268597 16.58223 14.638435 16.043583 16.048103 14.2620945 14.285186 13.742204 13.793501 13.827243 13.6775 13.687486 15.900678 15.384446 14.895622 16.79157 14.949416 14.114474 15.580906 15.165299 14.095973 334.0979 Penicillin G null 3.6880405 3.6880405 C05551 0 0 0 0 0 0 0 0 0 16.577133 16.400095 12.659327 12.783203 12.613329 12.705417 12.756348 12.73619 12.853504 16.393206 15.449665 14.653294 16.342196 13.6322 12.408329 12.057314 11.727495 0 118.0418 118.0418@5.8470707 5.8470707 16.390638 15.611341 15.15924 16.218904 16.58533 14.92342 16.650406 16.848305 15.210557 16.22679 16.37504 14.895386 14.88121 14.460072 14.509898 14.427248 14.222342 14.210062 16.195353 15.753818 15.562868 16.696602 15.528088 14.803324 15.913333 15.667251 14.786218 407.2989 407.2989@1.0800059 1.0800059 0 0 13.613789 13.3141575 13.880445 13.608024 0 0 13.253257 13.515823 13.456868 13.453785 0 0 0 0 0 0 16.628572 16.665752 16.562212 12.907829 0 12.965243 0 14.4211445 0 921.0026 921.0026@6.4930754 6.4930754 16.736904 15.829722 15.503982 14.847107 16.226713 0 16.296038 14.162706 14.9227705 14.52882 15.352009 14.302139 15.34724 13.589885 13.958552 15.006195 0 14.613156 15.281495 14.91835 14.036774 0 15.712043 15.402812 14.91008 15.55869 15.200323 191.1521 191.1521@4.465053 4.465053 16.176933 15.820278 15.672011 15.708086 15.808286 15.254327 16.168554 16.515284 15.523256 15.639991 15.695392 15.236949 15.24068 15.172584 15.171372 15.557643 15.520404 15.53819 15.75494 15.513944 15.446598 16.79547 15.582289 15.482178 15.633165 15.492072 15.38943 163.022 163.022@6.265074 6.265074 15.55411 16.437866 15.323442 15.386098 16.942812 14.868726 15.424625 17.23404 15.420454 16.04183 16.991732 14.849063 15.545025 14.2081585 14.18828 15.240381 14.425085 14.394864 15.923629 15.952833 16.23848 16.81313 14.085141 14.500281 16.323565 15.794314 14.415939 300.0668 300.0668@6.3340755 6.3340755 15.7659855 15.220378 13.227616 15.605363 14.934244 12.615859 15.570538 15.296773 13.385323 16.01103 15.310435 12.901433 13.725579 11.829326 11.848622 13.463396 11.919235 12.077483 15.953241 15.711345 15.095191 16.746107 14.172114 12.284824 15.915412 15.678738 12.337621 929.5333 Chlorophyll a 6.1354523 C05306 0 16.434025 0 0 0 0 17.346333 0 0 17.551655 17.618286 17.50657 16.972227 16.98267 16.944082 0 0 0 17.347336 17.22986 17.070518 0 17.36035 17.430935 17.002497 17.076878 16.991245 454.2413 454.2413@3.4220357 3.4220357 15.500718 15.369461 15.284318 15.455488 15.493543 15.262095 15.814432 15.748088 15.478043 16.462982 16.463396 16.353508 15.756426 15.740545 14.715962 14.606232 14.635434 14.360367 16.374632 16.351095 15.36854 16.582361 15.338806 15.284752 15.61212 15.524908 15.53333 96.0213 96.0213@2.7450254 2.7450254 16.409126 15.755774 17.050518 16.447245 16.90481 16.74915 15.838244 15.388925 17.179121 16.393759 16.013126 16.695812 16.634598 16.064342 15.778334 16.229944 16.004835 15.985287 16.180317 17.623604 17.260414 15.173286 17.379547 16.477837 17.876385 17.584625 16.439375 443.9209 443.9209@5.513069 5.513069 15.576986 14.479401 13.791163 15.471769 15.720484 13.488594 15.775688 16.108135 14.003781 15.523623 15.508383 13.540128 13.510023 12.936823 12.945261 13.0505295 12.745044 0 15.322033 14.748875 14.284029 16.772612 14.252888 13.310897 14.972711 14.553509 13.362354 126.0315 126.0315@2.7280254 2.7280254 18.782192 17.25286 18.864164 16.373205 16.372814 18.551476 16.41589 14.943248 18.972677 12.8223715 16.17664 18.446836 16.23334 17.890057 17.874022 18.052078 17.816858 17.788967 18.18552 17.669266 18.972475 0 19.161291 18.295198 15.020502 16.692139 15.287315 677.4704 677.4704@1.8490133 1.8490133 16.558973 16.609655 16.659271 16.67433 16.673214 16.762291 16.658045 16.596365 16.684187 16.24414 16.264368 16.342892 16.508228 16.505098 16.522581 16.571056 16.543575 16.554678 14.752014 14.748087 14.781975 0 16.45674 16.513126 16.174185 16.265724 16.262646 168.0512 5-Nitro-ortho-anisidine 6.790078 C19469 20.876873 20.630003 19.95715 20.828564 19.931581 19.237417 20.672518 19.90074 19.962196 20.720613 20.65346 18.416584 19.78074 15.721766 15.652733 18.637888 16.142006 15.79439 19.538204 20.876993 20.470825 20.159445 20.211927 17.430494 20.84802 20.758835 17.197725 539.3228 539.3228@6.436075 6.436075 16.415956 16.211737 16.075897 16.50609 16.505207 16.083874 17.00377 17.057547 16.469896 17.5678 17.609793 17.163414 16.937166 16.982704 16.938684 15.925438 15.984551 15.961517 17.362406 16.880003 17.35901 17.073095 17.406296 17.519505 16.599579 16.670794 16.717756 173.0508 C7 H11 N O2 S 3.3910353 0 0 0 0 0 0 0 0 0 16.696722 16.542246 15.280916 14.972173 14.915366 14.969297 14.623481 14.592516 14.596771 16.568432 16.064827 15.79827 16.709352 15.387109 15.292393 13.697077 13.461096 0 117.0786 5-Aminopentanoic acid nullnullnull 6.553076 6.553076 C00431 19.055603 18.623838 19.2622 19.015678 19.31241 18.826744 19.1354 19.17928 19.217775 17.784111 17.922009 17.314592 18.230156 17.929588 18.103426 17.435043 16.488123 17.976536 17.112684 17.929998 17.973349 17.829313 17.689062 17.870737 17.431122 19.260036 18.073498 396.122 8-C-Methylvelloquercetin 3-methyl ether 5.7960696 16.166319 14.671265 14.528881 16.27923 14.265834 14.018722 15.676095 14.579493 13.6738615 15.816833 0 0 0 0 0 13.528454 12.345406 12.196909 14.951739 15.593741 14.26349 17.501759 0 13.431497 15.714808 15.409191 14.480537 530.2662 PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 0.9950049 16.394278 16.189264 16.373783 16.587675 16.593128 16.575361 16.338388 16.221437 16.286304 15.707333 15.657346 15.706172 15.806625 15.76803 15.699003 16.207739 16.110239 16.212097 15.416731 15.448568 15.4893465 16.08539 16.296093 16.211754 16.50277 16.476383 16.466444 315.3132 315.3132@3.874043:2 3.874043 13.768081 18.085749 16.599142 16.902445 0 17.289028 14.226863 13.548942 16.865467 13.34693 14.257756 18.454268 18.451195 18.341171 18.314629 17.531794 17.690393 17.546555 17.139462 17.41959 17.559668 0 17.516438 17.533222 19.333302 17.952116 18.106777 633.4445 633.4445@1.6580111 1.6580111 16.486034 16.613285 16.535608 16.662598 16.608644 16.761343 16.631504 16.552414 16.72982 16.25283 16.190636 16.36446 16.555233 16.527203 16.560543 16.60977 16.583935 16.544119 14.012101 14.662001 14.734392 0 16.481358 16.524464 16.232008 16.300566 16.345959 375.3351 375.3351@1.0540055 1.0540055 19.428339 19.478178 19.530231 19.478876 19.414822 19.479954 19.548487 19.46185 19.586107 19.580513 19.531076 19.615412 19.788507 19.792942 19.780815 19.875322 19.849792 19.876574 19.556818 19.534525 19.582808 19.370054 19.679207 19.682034 19.946993 19.922577 19.960447 71.0742 3-Buten-1-amine 8.301076 C12244 13.943247 13.658993 12.936638 14.305064 14.281931 12.491853 14.38019 14.479717 13.097867 15.839277 15.9516945 14.100744 14.849649 13.385054 13.311605 14.776125 13.4759865 13.876038 15.800723 15.53646 15.168633 16.507656 14.98682 13.801304 16.106092 15.527537 13.706172 555.1677 555.1677@0.98800385 0.98800385 0 12.801709 12.44009 12.161131 11.622052 12.127671 12.14051 11.478264 11.998238 12.99612 16.153572 16.50818 13.060864 12.800293 13.3130245 0 14.62022 13.500219 13.449535 15.496853 14.209073 12.273504 0 12.265029 11.564149 11.304922 0 61.0536 Ethanolamine 1.2610055 C00189 0 0 0 0 0 0 0 0 0 16.629896 16.536627 16.637417 16.208044 15.19691 16.235136 14.827988 14.779515 15.603106 16.463955 16.464529 15.672093 16.102448 16.371267 16.359545 0 0 0 686.2068 C24 H24 N21 O3 S 5.917071 0 0 0 0 0 0 0 0 0 16.5399 16.463285 14.7967 14.947409 14.25886 14.216822 14.41838 14.15078 14.009129 16.458487 16.011402 15.638238 15.862104 15.307095 14.321858 0 0 0 574.1546 574.1546@6.335076 6.335076 15.615601 15.58766 13.927778 15.731239 15.369223 13.101482 15.595461 15.578961 13.998325 15.679893 15.565103 13.399945 14.318472 12.214622 12.198444 13.946358 12.401413 12.387478 15.849405 15.843602 15.512308 16.281658 14.783714 12.783817 15.7561655 15.751047 12.74294 549.6205 549.6205@3.4420364 3.4420364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.5854025 18.39287 12.216442 0 0 19.488873 0 0 19.503267 0 0 0 97.01396.5570765 16.309547 16.133865 16.150858 16.273085 16.575243 15.734339 16.430044 16.732101 16.110218 12.680579 14.13603 14.515946 14.896569 13.965875 14.002377 14.958325 14.447083 14.3604355 13.042856 13.312316 13.739675 12.442944 14.6924515 14.452884 15.856936 16.180899 15.022541 68.0271 68.0271@2.7430255 2.7430255 18.649406 18.001776 17.454933 17.220936 17.301962 17.138311 18.813776 17.17278 17.524763 15.685351 16.490412 16.986176 16.974794 16.43962 16.483358 16.62635 16.413528 0 18.29392 17.970802 17.621815 16.310045 17.754606 16.898483 18.272356 17.968132 16.828619 67.0431 67.0431@6.5460925 6.5460925 16.402828 14.804181 0 16.113234 15.715961 13.219925 16.096077 16.059345 12.098691 15.74073 15.132258 0 12.331476 11.914759 0 11.547859 12.081484 0 15.61376 15.037546 13.928056 15.965582 13.079484 11.9661455 16.194103 15.261801 0 196.0933 196.0933@8.321076 8.321076 16.659689 15.988308 15.703092 16.582376 16.564552 15.440869 17.043497 17.083822 15.577547 16.763834 16.814945 14.660554 16.343256 14.287352 14.201434 16.138151 14.571753 14.505501 16.199577 16.858673 15.155529 17.242718 16.763226 14.740308 16.356451 16.609785 14.522276 239.1726 239.1726@1.7720124 1.7720124 15.690871 15.417753 15.410617 15.861353 15.921981 15.639594 16.232101 16.278051 15.868678 15.670601 15.823392 15.720832 15.573677 15.514807 15.845024 15.550296 15.655168 15.620306 15.707925 15.727016 15.633194 16.436451 15.7107525 15.806197 16.472803 16.383705 16.359768 85.0893 85.0893@1.6090087 1.6090087 0 11.960002 11.449664 11.689562 11.778899 11.723661 12.694357 13.277868 12.029632 13.181152 12.713387 12.198751 11.629812 12.187043 0 0 11.417325 0 0 0 0 14.046699 11.384244 12.575066 0 11.501837 0 723.6047 723.6047@1.0480052 1.0480052 15.523011 15.404044 15.467605 15.783561 15.459847 15.35573 15.695418 15.513759 15.645265 15.893775 15.791748 15.799408 16.061983 16.018938 15.568164 15.56861 15.530101 15.60993 16.627748 16.611572 16.633846 15.467256 15.509064 15.811826 15.71532 15.582907 16.183441 159.0684 6-Methoxyquinoline 1.3380078 0 0 0 0 0 0 0 0 0 16.28048 16.30037 16.437637 16.231503 16.258547 16.237547 15.998325 15.947591 15.980786 15.873637 15.877883 15.932561 15.707144 16.05615 16.06863 16.356434 16.329235 16.434872 120.0436 120.0436@5.80907 5.80907 16.745228 16.040054 15.601336 16.393675 16.503065 15.583729 16.512648 16.654495 17.647022 16.948437 16.58949 15.9707575 0 17.390764 15.389463 15.384379 17.413372 16.032864 17.011347 16.846397 15.819905 0 17.254107 15.166045 17.18742 0 15.520342 152.0565 152.0565@6.6330795 6.6330795 15.777409 14.710698 0 15.415345 15.2362385 0 16.103432 16.312351 0 15.966145 15.657402 12.436191 13.54846 0 0 0 0 0 11.550747 0 0 16.596771 13.815184 11.519636 15.494543 14.975132 0 208.094 208.094@5.882071 5.882071 15.993005 15.12404 14.631859 15.79756 15.975378 14.338458 16.28155 16.432314 14.933184 16.003607 16.035099 14.627477 14.759368 14.2749605 14.519943 14.430583 14.357001 14.347968 15.811476 15.361876 15.030192 15.978241 15.106727 14.396938 16.025507 15.749319 14.71328 511.9086 511.9086@5.511067 5.511067 15.224906 14.113905 13.495355 15.127349 15.424527 13.128316 15.477601 15.838637 13.60733 15.2705145 15.186656 13.193063 13.08298 12.5677185 12.605943 12.701089 0 0 14.988152 14.446242 13.95964 16.512402 13.968216 13.028597 14.623824 14.229569 12.955832 60.0226 60.0226@2.7500257 2.7500257 0 17.410915 16.90742 18.00568 18.25514 16.58719 18.260042 18.393257 16.954924 17.98742 18.037992 16.639496 16.608616 15.96337 16.082565 0 0 0 17.88076 17.551798 17.18504 0 17.171383 16.566128 17.810879 17.484484 16.4986 89.0844 89.0844@5.278089 5.278089 0 0 0 15.287892 15.255877 15.813556 14.330707 15.331057 13.519882 14.532477 0 0 0 0 0 0 13.71285 0 0 0 0 16.506353 15.018939 15.008122 12.7473545 12.560094 0 504.1532 Clindamycin phosphate 6.779078 C11728 16.289928 16.44205 16.124222 16.293346 16.234013 15.9765415 16.142725 16.149132 15.963529 15.164357 15.841147 15.875486 15.164907 15.237173 15.177691 16.242914 15.514282 15.359132 15.224567 15.108074 16.487667 14.980988 15.944689 15.861305 13.765908 15.67626 15.804409 851.239 851.239@0.96700436 0.96700436 12.097374 0 12.280191 12.048487 0 12.22581 11.952377 11.555069 0 12.6341305 15.892187 16.330286 0 0 0 0 0 13.259008 13.313591 15.822969 14.533512 12.3208 12.20671 12.319108 11.623424 11.352595 0 472.3103 472.3103@0.9950049 0.9950049 15.204839 15.070079 14.974504 15.724728 15.695255 15.640979 15.480633 15.456418 15.393424 15.377719 15.373273 15.277033 15.437363 15.352319 15.274851 15.564745 15.558271 15.5468645 14.412372 14.331896 14.450632 15.466936 15.474245 15.570419 16.342909 16.441404 16.416964 129.1515 129.1515@4.220049 4.220049 17.589666 17.767395 16.857653 17.406736 17.417547 16.861595 17.34679 17.215097 15.6114855 17.101986 16.953844 16.787457 16.45047 16.193102 16.759836 15.175316 14.44061 16.110668 15.048146 17.23449 14.514899 17.439457 14.881305 14.698161 16.537931 16.619675 16.870893 579.8956 579.8956@5.5100675 5.5100675 15.163296 13.969566 13.225207 14.991964 15.307556 12.957828 15.344539 15.751675 13.333295 15.087712 15.081899 13.075647 12.970465 12.323618 12.4509535 12.30121 11.987975 12.030666 14.90148 14.257019 13.650378 16.396889 13.814982 12.818383 14.608543 14.032562 12.654636 113.0605 Creatinine 3.9950464 C00791 0 0 0 0 0 0 0 0 0 15.41085 15.172075 12.877667 0 12.867473 12.776022 0 0 12.619533 15.118981 14.946952 14.900065 16.440432 14.042343 13.119427 14.960409 15.041146 12.777256 210.1615 210.1615@1.0850055 1.0850055 13.690544 13.587777 13.773448 13.607446 13.405408 13.5919895 13.365092 13.257387 13.173365 15.554229 15.742151 13.357002 13.2425785 13.096385 13.152286 12.24109 15.441809 11.302639 16.23917 16.31826 16.142984 12.715748 13.296773 13.207776 15.965716 14.012625 14.088706 385.1388 Lys Cys Asn 2.6110234 16.272028 15.514499 15.014326 15.985129 16.317873 15.234143 16.042515 16.333923 14.887411 15.025528 15.381577 14.923792 15.69188 14.668996 14.873012 16.126886 16.71422 15.589006 14.83536 14.338944 13.973966 16.113947 14.919189 13.818183 14.967272 14.578903 14.210899 98.0369 98.0369@2.7360256 2.7360256 17.145376 16.90837 16.435751 15.91001 14.257093 0 14.566173 14.511999 13.450566 15.226111 15.229757 14.649593 0 15.119225 15.150342 15.491696 15.557942 14.998326 15.735847 16.864887 16.64698 0 12.564626 15.434824 15.928217 13.9547415 12.40647 88.0526 Butyric acid 2.1540172 C00246 15.373477 15.202315 15.046143 15.353422 15.630154 15.328114 15.849307 15.801279 15.51893 15.235229 15.261029 15.20522 15.088167 14.789992 15.154145 14.973562 14.969702 14.915647 15.243472 14.998722 15.11134 15.626279 15.30713 15.170863 15.8693285 15.786423 15.7032 86.0374 86.0374@2.7360256 2.7360256 18.156868 18.602732 18.129398 17.148924 16.504618 17.814182 17.076189 16.506601 17.518576 17.279938 18.23243 17.696629 17.692602 17.14655 17.100641 17.279375 17.038157 17.008396 17.923738 18.63754 18.290657 0 18.356684 17.494091 17.881115 17.460896 17.498444 297.0893 5?-Deoxy-5?-(methylthio)adenosine 1.9760152 C00170 0 0 0 0 0 0 0 0 0 16.320148 16.286505 16.217125 15.959368 15.868196 15.880205 15.591698 15.61425 15.594587 15.826325 15.849626 15.863363 15.978555 15.773681 15.783254 15.27834 15.349869 15.2744875 266.2604 266.2604@1.0540055 1.0540055 15.79345 15.76124 15.837825 15.780206 15.748297 15.76883 15.815458 15.769193 15.92191 15.899002 15.837899 15.882189 16.1083 16.115063 16.030882 16.174028 16.134146 16.218697 15.837776 15.83876 15.829004 15.6773615 15.968757 15.985998 16.257038 16.240213 16.248724 660.202 Elloramycin A null 3.3900359 3.3900359 C12381 0 0 0 0 0 0 0 0 0 14.172896 14.769993 16.309086 15.8676405 15.877261 15.883693 15.424462 15.418775 15.496198 15.053417 15.936685 16.094902 0 16.320395 16.318048 0 0 0 352.1085 Penicilloic G acid null 5.8170695 :1 5.8170695 C16672 0 0 0 0 0 0 0 0 0 17.717522 17.91796 16.697958 16.283957 16.172798 16.180744 15.873445 15.826846 15.873564 17.723234 17.409159 16.602757 17.574726 16.552578 16.271828 15.269675 12.533329 12.187043 152.0654 152.0654@1.9350193 1.9350193 14.7766905 14.137712 0 14.809567 14.971094 0 15.208844 15.521263 14.0774 15.505843 15.331126 14.055791 0 0 0 0 0 0 14.995768 14.670381 14.414024 16.629969 14.505812 13.602003 15.125494 14.893254 0 721.4963 PE(16:1(9Z)/P-18:1(9Z)) 2.0710163 C00350 16.141687 16.209074 16.239225 16.284716 16.185572 16.339432 16.220398 16.193333 16.303083 15.813656 15.82888 15.90919 16.05471 16.054455 16.08402 16.126543 16.085224 16.10983 14.222795 14.273795 14.245479 15.768727 16.048594 16.059895 15.720163 15.805114 15.829797 746.5838 746.5838@1.1190057 1.1190057 15.227729 15.2448845 14.264589 15.311605 15.103083 15.395467 15.607013 15.548642 15.64608 15.337761 17.020926 15.181269 15.780232 17.198963 13.447212 15.866119 13.118616 15.804888 16.120522 17.912054 17.944506 15.0317 15.452402 15.522182 16.135729 16.018764 16.228067 396.0727 C13 H14 N7 O6 S 6.0020747 0 0 0 0 0 0 0 0 0 15.993778 15.904987 13.652397 0 0 0 0 0 0 15.693732 15.128156 14.25724 17.175287 13.875462 12.524052 0 0 0 308.1989 308.1989@1.0120047 1.0120047 13.648357 13.648808 0 16.02009 16.062426 16.124887 14.011227 13.941047 13.939212 15.811976 15.510053 15.581288 16.086426 16.025118 15.830886 15.410219 15.388757 15.375549 0 0 0 13.429668 13.618844 13.641713 15.673778 15.696098 15.638661 718.5529 718.5529@1.1180056 1.1180056 15.191098 16.679342 15.281097 15.395434 16.699762 15.455648 15.181968 15.198713 15.189091 16.997334 16.978878 17.042107 15.481515 15.5208025 15.557823 15.597093 15.733598 15.738092 16.010769 14.477948 14.495605 15.369767 17.011446 15.728532 16.04245 16.0903 16.238573 756.3412 756.3412@0.9870046 0.9870046 15.206594 14.939441 14.876901 15.235116 15.500094 15.211052 15.305349 15.177615 15.102796 14.9514675 15.001628 15.003737 14.843775 15.236201 15.168241 15.008998 15.212687 14.863073 16.264936 16.206995 16.181269 15.0872555 15.225395 15.382015 14.12743 15.515608 15.556476 522.3334 C18 H42 N12 O6 8.280077 15.780334 15.264809 14.643912 15.619246 15.809316 13.824462 15.870726 16.01607 14.590704 15.090072 15.219357 13.205336 14.564983 0 0 13.329096 11.356452 0 15.196257 15.024663 14.713333 15.728292 14.731001 11.535275 15.516316 15.512092 11.477253 158.105 158.105@6.2210736 6.2210736 15.302996 14.018896 13.236464 14.772469 15.10779 12.441907 15.922329 16.255545 13.6404705 15.738171 15.639369 13.29419 13.39205 12.3899 12.41151 0 0 0 0 0 0 16.0487 13.942056 12.545447 14.419697 13.712527 0 375.9347 375.9347@5.509067 5.509067 15.220226 14.191367 13.579198 15.085929 15.344746 13.269565 15.414124 15.728558 13.668995 15.120602 15.107135 13.26459 13.332316 12.766322 12.684311 12.891214 12.498101 12.608485 14.977995 14.4267235 14.026696 16.375414 14.009392 13.030496 14.639679 14.177731 12.984596 837.8284 837.8284@5.5070667 5.5070667 15.640839 14.712527 14.120562 15.517762 15.776201 13.794416 15.758248 15.981277 14.1798315 15.545265 15.561049 13.799383 13.846372 13.322632 13.299494 13.504696 13.105418 13.203347 15.412008 14.944345 14.4824295 16.014914 14.436126 13.667888 15.157583 14.659996 13.675957 670.1558 Patuletin 3-(6-(E)-feruloylglucoside) 4.3020372 0 0 0 0 0 0 0 0 0 15.139152 14.804029 13.829425 13.583318 13.456611 13.484067 13.163493 13.193988 13.175082 15.223512 14.815984 14.459495 16.340614 13.900018 13.913824 0 0 0 68.0272 68.0272@2.7500257 2.7500257 17.309902 18.001776 17.442377 17.233234 15.089119 17.138311 18.813776 17.200008 17.524763 18.481968 16.46338 16.986176 16.974794 16.43962 16.483358 16.62635 16.413528 0 18.29392 17.970802 17.621815 16.905964 17.75276 16.898483 18.272356 17.968132 16.828619 605.3619 605.3619@6.7140784 6.7140784 16.654608 16.086716 16.201952 16.710726 16.688005 16.125978 17.24243 17.26577 16.606188 18.001112 18.064812 17.94172 16.920887 17.215876 17.205965 16.122606 16.155945 16.143803 17.78466 17.672909 17.771458 18.205627 17.741428 17.795107 16.860165 16.890942 16.429604 222.1121 222.1121@1.3010076 1.3010076 15.926783 15.919771 15.840039 16.268213 16.271008 16.236387 15.95422 15.95165 15.814032 15.371335 15.40178 15.473198 14.464609 14.540128 14.583435 14.21394 0 14.229721 15.226601 15.177575 15.149669 14.91008 14.959503 14.877092 15.447794 15.525246 15.531565 179.0792 179.0792@2.730025 2.730025 18.62008 18.628115 18.096231 18.490047 17.663378 16.772932 18.00109 16.791824 18.03685 18.319452 18.53596 17.442457 18.913137 18.376354 18.359617 18.500866 18.284178 18.26595 18.1515 17.439636 18.927877 0 19.564772 18.712627 18.203987 17.62233 18.714214 739.4563 Erythromycin B 5.4520664 C06653 15.247817 15.142067 15.065794 15.43365 15.38286 15.163885 15.617324 15.601596 15.37375 16.022606 16.114882 16.017548 15.751309 15.763601 15.751544 15.317837 15.362252 15.371777 16.036367 16.022238 16.015785 16.099676 16.106339 16.132439 16.191116 16.234312 16.159832 868.2227 868.2227@6.255078 6.255078 16.231728 15.62085 14.785299 16.18828 16.069973 13.438143 16.057463 15.473737 14.599042 15.960137 15.876181 12.814583 14.668496 0 0 13.363177 11.548341 0 16.123676 15.738012 15.115937 13.641148 14.862976 11.47472 16.208044 15.846103 11.482304 320.042 8-Chloro-5,7,4-trihydroxy-3-C-methylflavanone 1.473009 16.2048 16.219263 16.225847 13.842055 13.883026 13.877572 14.980676 14.884933 14.910736 14.250816 14.315363 14.314724 15.8896 15.931199 15.930091 15.5607815 15.596859 15.539735 0 0 0 15.125413 15.280227 15.293759 12.92147 12.919981 12.853309 73.0898 73.0898@4.824059 4.824059 13.803928 13.990813 14.001233 12.56415 13.289586 15.131293 14.121452 12.905011 15.057358 16.205927 16.78989 13.424167 16.176367 0 15.215192 12.838022 14.253405 13.1347475 0 15.021326 16.014435 16.544437 15.681842 13.770974 16.859463 14.115369 13.476999 328.1338 Pencycuron nullnullnull 5.8440704 5.8440704 C11012 14.807757 14.359887 13.999736 15.005449 14.732645 13.822969 14.740096 16.769218 13.981032 14.609063 14.1527605 13.433064 13.198752 13.195526 13.239449 13.082315 13.054773 13.07029 14.454428 14.315433 13.721419 16.045334 13.707358 13.466968 14.660664 14.086801 13.72824 330.2764 330.2764@1.0640053 1.0640053 17.780828 17.947128 17.936586 18.025913 17.989416 18.04851 17.793114 17.729237 17.851717 18.260418 18.261604 18.323547 17.95133 17.934624 17.939533 18.332382 18.27289 18.289389 16.217617 16.27201 16.29498 18.249022 18.501747 18.5154 18.366972 18.379192 18.449543 700.3486 Septentriodine 1.0780053 C08668 15.286377 15.349592 15.435377 14.24481 14.234592 14.331127 15.249966 15.116872 15.317765 14.782537 14.767408 14.8850765 16.157269 16.14023 16.145872 15.641177 15.609957 15.549966 0 0 0 14.491164 14.942469 14.926343 14.042258 14.176408 14.175393 336.1007 Firocoxib nullnullnull 6.7830787 6.7830787 C18363 16.815496 16.773396 16.34447 16.780668 16.610146 16.165104 16.601654 16.586899 16.208006 15.382758 16.307379 15.976631 16.321487 15.08854 15.044352 16.350904 15.393023 15.221323 15.895528 16.141909 16.777872 15.653125 16.247261 15.828237 16.859268 16.809618 15.80909 697.4915 C40 H65 N4 O6 0.9710047 15.536005 15.517085 15.596394 15.494949 15.533269 15.574889 15.684667 15.571426 15.682446 15.296808 15.221739 14.900159 15.3315115 15.695174 15.527202 15.842202 15.702904 15.734287 15.988951 15.958462 15.979291 15.684174 15.923072 15.938821 15.928888 15.98602 16.000946 214.0623 214.0623@1.6070107 1.6070107 16.971779 16.30841 15.885791 16.38842 16.606796 15.251852 16.971117 17.264782 15.734075 16.757807 16.680964 15.570656 15.8427925 15.720191 15.640923 15.332875 15.179637 15.17356 0 0 0 17.597942 15.967136 15.431955 15.560332 15.304886 14.737037 782.4887 782.4887@0.9680046 0.9680046 15.216443 14.916346 15.010921 15.449697 15.4211445 15.170004 15.208805 15.146568 14.837579 14.999603 14.715265 14.4986 15.165261 15.22532 15.169103 15.274888 15.103452 15.076232 15.485201 15.051931 15.245738 15.041316 14.866023 14.917092 15.539553 15.490757 15.306915 291.1901 291.1901@8.294077 8.294077 15.870629 15.830242 15.714729 15.793096 15.820378 15.724461 16.095089 15.779155 16.033766 16.001627 15.824337 15.522091 15.902374 14.322421 14.228066 15.621051 14.781565 14.623595 15.760226 16.805769 15.71564 15.515177 15.83982 15.030667 15.798777 16.107708 14.941506 315.3134 315.3134@3.854043 3.854043 15.8714 18.085749 17.247963 16.902445 0 17.289028 14.226863 0 17.909718 15.833014 16.973707 18.454268 18.451195 18.341858 18.314629 17.531794 17.690393 17.546555 17.13919 17.41959 17.559668 0 17.5167 17.533222 19.333302 18.965803 18.669762 340.2969 340.2969@1.0540055 1.0540055 15.501215 15.540945 15.510733 15.438856 15.336332 15.368676 15.4051075 15.297955 15.450277 15.542821 15.47529 15.532355 15.665392 15.687949 15.651219 15.814658 15.788336 15.817783 15.461096 15.386469 15.488499 15.295195 15.565905 15.58461 15.75679 15.78223 15.832989 647.8851 647.8851@5.5150666 5.5150666 14.807153 13.504446 12.858758 14.717463 14.970241 12.5377035 15.041103 15.446114 13.054943 14.763886 14.753373 12.493105 12.545929 0 11.905388 0 11.668442 11.66578 14.576248 13.933967 13.342213 16.024685 13.452498 12.218261 14.161998 13.66955 12.377752 174.1118 174.1118@8.501077 8.501077 20.354794 19.119526 17.90997 20.258245 20.053604 17.066015 20.143305 20.18274 17.721172 20.340303 20.200848 17.73234 18.656134 15.248038 15.072006 19.903976 16.294315 16.018005 21.309013 21.524372 20.085718 21.027744 18.437996 16.560825 20.15906 20.047384 16.457413 583.3492 583.3492@6.664078 6.664078 16.720043 16.154026 16.220171 16.721941 16.822596 16.177633 17.334248 17.383856 16.664392 17.942017 17.622868 17.880816 17.161486 16.87539 17.178091 16.101831 16.132238 16.124626 17.718172 17.318993 17.697443 17.818113 17.71008 17.76819 16.219887 16.910046 16.866928 515.2941 515.2941@3.6960402 3.6960402 14.910033 14.598692 14.676398 14.972217 14.790857 14.678929 15.304779 15.35394 14.920213 15.849185 15.69501 15.586019 14.984419 15.073346 15.018982 14.191985 14.1618395 13.897845 15.732274 15.369632 15.538552 15.904894 15.549393 15.491352 14.885792 14.9399 14.799939 364.2094 364.2094@1.3340075 1.3340075 14.073891 14.0410595 13.688688 14.563971 14.205946 14.596422 13.918956 13.810069 13.448245 13.567005 13.440351 13.645771 12.17055 12.660219 0 13.213257 13.359337 13.298349 14.299066 14.397474 14.2934 14.016634 14.179598 14.26114 14.137873 14.348105 14.400146 673.4548 673.4548@1.0030048 1.0030048 15.125292 15.161172 15.148794 15.928842 15.874166 16.0192 14.1325 14.013846 14.085141 15.111625 15.061244 15.054859 12.80997 12.985308 12.905387 15.288433 15.225847 15.202545 12.618156 12.51939 12.658435 15.178509 15.499628 15.461543 14.588774 14.607965 14.654412 464.1721 Glu Met Trp 1.1690065 13.845197 13.953196 14.042857 13.579433 13.367687 13.481673 12.059007 11.676397 12.108198 14.541641 14.515454 14.627477 13.945535 13.8333845 13.948549 15.831382 15.770663 15.765908 13.017505 12.98513 13.026177 13.606984 13.9355345 14.059259 14.7692175 14.824661 14.930876 426.2965 426.2965@1.1800061 1.1800061 12.024447 12.523317 12.410717 13.792078 13.758223 14.284752 13.714675 13.311605 13.674191 13.883312 15.703309 16.036175 14.402346 13.565341 14.1023035 12.239002 13.623538 13.060864 13.592924 15.07163 14.128478 14.675075 13.660108 13.847547 12.576721 12.67992 12.775199 677.0017 C27 H37 N18 O4 0.9860046 15.044736 14.987753 15.17512 15.466491 15.468496 15.57908 15.179326 15.086841 15.177458 15.005273 14.860699 15.003737 15.033939 15.005756 15.019677 15.028726 15.072803 15.017461 15.934612 16.072762 15.975489 14.961494 15.296773 15.283848 15.442554 15.557164 15.674771 312.2657 312.2657@0.9960053 0.9960053 15.275105 15.384075 15.41085 14.930091 14.864331 14.719229 15.585257 15.558631 15.564418 15.320342 15.001496 14.987041 15.789889 15.81993 15.725473 15.360161 15.169377 15.122746 0 0 0 14.692724 14.882596 14.834076 15.150223 15.048572 15.099306 561.3354 561.3354@6.5210752 6.5210752 16.678888 16.380833 15.882046 16.714231 16.763472 16.155174 17.261553 17.098238 16.606071 17.802391 16.656342 17.780937 17.062078 15.457028 16.514559 16.027172 16.0556 15.621565 17.589989 17.489456 17.575132 16.952877 17.602306 17.643082 16.813744 16.840286 16.788055 578.221 Ingenol 3,20-dibenzoate 5.995072 C09113 15.502211 14.436517 13.696642 15.335913 15.541127 13.258714 15.587309 15.784123 13.783101 13.028252 13.361121 12.464546 12.926851 12.28251 12.357827 12.521111 12.241685 12.257682 13.996826 13.707035 13.357553 14.257019 13.337204 12.526988 14.865443 14.408927 12.965062 923.2604 923.2604@0.9620046 0.9620046 12.376397 12.803929 12.528698 12.321646 11.945444 12.418643 12.17055 11.721953 11.759889 12.861475 15.827119 16.21415 12.89671 12.781565 13.24585 11.320236 14.1605015 13.07598 13.3954 15.921609 14.725206 12.616319 12.188897 12.516192 11.8328905 11.683434 0 677.3239 C28 H33 N22 0.9860046 15.185069 15.140551 15.189362 15.460328 15.517116 15.659857 15.2265625 15.051294 15.360779 15.143743 14.928194 15.036131 15.194334 15.145057 15.14406 15.235491 15.141269 15.124526 16.052313 16.031464 16.067644 15.213826 15.184139 15.397875 15.580259 15.69218 15.858928 589.418 589.418@1.5150094 1.5150094 15.1362705 16.37504 16.411957 15.542639 15.432444 16.562168 14.973473 15.442263 16.498537 15.166555 15.2042265 16.123878 16.274996 16.208347 16.321594 16.368797 15.483312 16.398577 14.359062 14.325657 14.393257 14.435084 16.288198 16.308765 16.077253 16.073662 16.163963 173.0508 C7 H11 N O2 S null 4.30605 4.30605 0 0 0 0 0 0 0 0 0 15.433619 15.434693 15.013496 14.674248 14.57193 14.686884 14.392117 14.251557 14.336646 15.357895 15.153315 15.142904 16.378313 14.928333 14.928843 0 0 0 489.2759 489.2759@6.3280754 6.3280754 14.535701 13.887696 13.456611 14.5540495 14.578844 13.349005 14.963122 15.138552 13.726538 14.9335985 14.879439 13.9661455 13.836247 13.705956 13.692725 13.599331 13.574712 13.606058 14.715801 14.393524 14.182317 15.70876 14.315221 13.91345 14.837923 14.6192465 14.108361 507.215 507.215@1.0900054 1.0900054 15.74415 15.785784 15.834447 15.49835 15.496978 15.447181 15.314123 15.25488 15.291062 15.007159 14.97401 14.953606 15.302389 15.393993 15.31515 15.492072 15.458887 15.489283 0 0 0 14.873973 14.896285 14.94256 14.847792 14.825953 14.847352 96.0213 96.0213@2.7360256 2.7360256 16.409126 15.755774 17.050518 16.447245 16.914665 16.74915 14.748141 15.388252 17.179121 18.164196 14.418907 16.695812 16.634598 16.064342 15.778334 16.229944 16.004835 15.985287 16.180298 17.623604 17.260414 0 17.379547 16.477837 17.876385 17.584625 16.439375 117.0789 117.0789@6.5460763 6.5460763 13.504696 18.623838 19.2622 12.5589 14.643123 18.721182 0 13.748926 19.222351 17.784111 17.922009 18.124289 18.139517 17.932722 18.115095 17.594156 17.276487 17.977627 17.112684 17.936937 18.043577 17.211964 18.214684 17.870737 13.035659 0 19.407734 634.2826 Rescinnamine 5.770069 C06540 15.30592 14.562481 14.336925 15.24135 15.35018 14.1557665 15.520833 15.616032 14.39607 14.960907 14.800849 13.626621 13.574948 13.390572 13.379378 13.288144 13.223549 13.203807 14.93429 14.388018 14.214244 15.059724 14.145057 13.741888 14.74877 14.691743 13.967857 715.872 C22 H4 O26 S 5.517066 14.666224 13.390437 12.683872 14.518653 14.925879 12.371505 14.901433 15.286234 12.913638 14.579729 14.611371 12.416533 12.3888235 0 11.752799 0 0 0 14.437362 13.769941 13.188435 15.784277 13.269419 12.092096 14.001321 13.507422 12.095727 282.1675 282.1675@2.8280268 2.8280268 14.67959 0 13.869208 15.01511 13.953833 15.761395 14.248372 0 13.448245 14.843922 14.588891 14.883025 15.463749 0 0 0 0 0 14.954787 0 0 0 0 15.847718 0 0 16.315414 382.2718 382.2718@1.1270059 1.1270059 0 12.071463 0 0 0 0 0 12.711021 13.221285 12.176173 15.304994 15.675048 13.310471 12.720031 13.53126 0 13.968576 12.921097 12.460199 14.824412 13.999736 13.315716 0 12.741888 0 0 0 515.2939 515.2939@3.8200421 3.8200421 15.657793 15.494167 15.347759 15.823367 15.691744 15.444045 16.16777 16.203253 15.661445 16.839056 16.839905 16.599695 15.889551 15.961903 15.931822 14.787546 14.759056 14.923467 16.759056 16.548792 16.604525 17.018082 16.56537 16.543468 15.76914 15.762745 15.765727 481.2092 Lankacidin C nullnullnull 5.8440704 5.8440704 C15758 15.111911 14.59006 14.27314 15.130168 15.053501 14.1112175 14.949598 15.312244 14.354732 14.758796 14.445921 13.648021 13.494105 13.327692 13.338318 13.107381 13.025831 13.111299 14.587484 14.312458 14.055706 15.614968 14.061118 13.6893425 14.708221 14.394261 14.009566 335.3164 335.3164@1.1290058 1.1290058 14.26158 14.240121 13.621708 14.974638 14.95991 15.117034 14.325235 14.262242 14.445015 14.579198 14.582142 14.739095 14.257977 14.20671 14.32404 14.002639 14.088622 14.056638 15.263562 15.727655 15.249484 13.829029 14.2230215 14.198292 15.339815 15.364922 15.453142 60.0044 60.0044@5.8580656 5.8580656 15.475828 14.841417 14.287135 15.3824215 15.578579 0 15.639792 15.872988 0 15.332351 15.399445 14.071547 0 0 0 0 0 0 15.349972 14.91877 14.683433 15.401546 14.6797 14.002639 15.130691 14.894391 0 71.0742 3-Buten-1-amine null 1.6110154 1.6110154 C12244 0 0 0 0 0 0 0 0 0 12.285979 12.486081 12.063733 0 11.488342 12.17742 0 12.545447 0 0 11.592924 0 13.468496 0 11.700872 13.383569 0 0 1000.2579 > limit null 4.306037 4.306037 0 0 0 0 0 0 0 0 0 15.626279 14.814031 14.348175 14.213711 14.041745 14.049764 13.704552 13.627078 13.691635 15.796851 15.659188 15.377482 15.8817835 14.668719 14.438857 0 0 0 681.3554 C27 H41 N18 O4 nullnullnull 1.0870054 1.0870054 16.313185 14.767408 14.795734 15.422984 15.434336 15.442554 13.440351 14.836593 15.095067 14.239375 16.264204 16.248243 14.763576 14.800597 14.83452 14.954787 14.089533 14.820777 18.11446 17.91114 18.056273 16.818195 16.9315 15.33804 15.574564 15.579346 15.6107645 118.0277 Erythrono-1,4-lactone 3.4420426 15.429538 14.593216 14.246889 15.438825 15.459175 14.3180485 15.689834 15.8291025 14.519513 14.554528 14.452242 13.72909 13.445403 0 13.436711 0 0 0 14.16475 13.981299 13.757078 15.570775 13.901526 13.817083 14.807103 14.595258 14.291315 86.0373 86.0373@2.7310252 2.7310252 0 18.594376 18.129398 16.673447 16.504618 17.814182 17.076189 0 17.518576 16.079319 18.253971 17.696629 17.692602 17.14655 17.100641 17.279375 17.038157 17.008396 17.923738 18.634396 18.234022 0 18.356684 17.494091 15.374394 15.7994585 17.498444 83.0379 83.0379@5.882071 5.882071 15.192369 14.425741 13.815383 15.032261 15.257424 13.476366 15.26609 15.455456 13.884838 15.454171 15.434172 13.809165 14.418709 13.590703 13.68047 14.292969 13.867375 13.894913 15.38107 15.012843 14.510022 15.235416 14.434628 13.445662 15.386839 15.1216545 13.738198 354.1888 C15 H30 O9 1.8900138 15.418313 15.381238 15.389698 15.650294 15.6593 15.600928 15.628218 15.579581 15.560988 15.069031 15.131817 15.100456 14.494168 14.481358 14.529309 13.951376 13.92305 13.948185 14.555967 14.517177 14.605826 14.644532 14.751334 14.715962 15.149629 15.233619 15.255877 462.1234 462.1234@0.99500453 0.99500453 12.000705 12.188589 11.992938 11.670213 0 0 0 0 11.504819 12.614249 15.586459 15.871304 12.599447 12.347344 12.749031 0 14.197831 13.118292 13.311464 15.214699 13.980497 11.8603115 11.776022 11.741467 0 0 0 357.36 357.36@3.8340423 3.8340423 0 13.265322 13.357278 0 0 15.100005 0 0 14.267958 0 0 14.72776 14.587777 14.512863 14.546714 13.245552 13.172428 13.215685 0 13.059852 12.892163 0 13.4824295 13.595957 11.85331 12.8782425 15.282183 925.2577 925.2577@0.9620044 0.9620044 11.82774 12.257977 12.127994 11.876901 0 11.886458 11.689562 0 0 12.070792 15.325376 15.72278 12.418116 0 12.800091 0 13.722061 12.516932 12.626165 15.423969 14.196141 0 11.664891 11.996826 0 0 0 294.1485 294.1485@1.7750127 1.7750127 14.946221 14.402346 13.915692 14.789686 14.9251375 13.6103325 15.150185 15.386267 14.143383 14.736084 14.787851 13.918677 13.932953 13.784737 14.014979 13.517178 13.468242 13.25724 0 0 0 15.7924595 14.119833 13.667001 14.601364 14.279684 13.64622 172.1205 172.1205@5.9730725:1 5.9730725 14.726911 14.273504 14.069114 14.29749 14.641092 13.430583 15.460744 15.594382 14.4545555 15.2744875 15.9032 14.434693 14.092178 13.8454895 13.897467 12.628901 12.67926 12.562481 0 0 0 14.543999 14.358857 13.919421 14.48715 14.225509 13.809869 977.2683 > limit null 3.392035 3.392035 0 0 0 0 0 0 0 0 0 15.315645 15.384716 14.192448 14.104271 14.142985 14.169063 13.845881 13.67926 13.707575 15.57119 15.437882 15.420552 0 14.014456 14.295983 0 0 0 1193.8058 1193.8058@0.94800234 0.94800234 0 0 0 13.020285 12.700223 12.732167 0 0 0 11.648357 0 11.405142 0 0 0 11.373408 11.4476 11.512247 15.276852 15.150819 15.031399 11.391781 11.696098 11.638436 0 0 0 90.0471 C7 H6 3.1690319 0 0 0 0 0 0 0 0 0 19.425694 19.136265 0 0 14.730258 14.705254 0 13.787699 13.945718 20.216717 0 0 15.605422 0 15.290739 0 0 0 336.1142 Fenbuconazole 2.970029 C18461 0 0 0 0 0 0 0 0 0 0 12.338458 15.580259 13.095891 14.036946 14.569619 13.45956 14.646165 14.70493 0 12.593391 14.972351 0 13.855161 14.570626 0 0 0 831.2326 > limit nullnullnull 0.9710047 0.9710047 15.766529 15.7032 15.824462 15.336925 15.193371 15.429702 15.34145 15.345024 15.413959 15.417753 15.280046 15.358616 15.554379 15.244847 15.576661 15.01389 15.059049 15.066299 15.279718 15.896426 15.471675 14.489534 14.47288 14.545266 14.24585 14.166398 14.1718025 559.32 559.32@4.108047 4.108047 14.549724 14.399479 14.341519 14.778795 14.712634 14.408727 15.032821 15.034799 14.684037 15.51936 15.494855 15.394764 14.820329 14.797408 14.816034 13.846176 13.820179 13.977459 15.405706 15.474118 15.291998 15.757468 15.286197 15.277578 14.851798 14.878339 14.725845 471.2677 471.2677@3.4240367 3.4240367 15.434564 15.202812 15.130651 15.35511 15.411312 15.125171 15.744466 15.62588 15.298922 16.353819 16.329569 16.184954 15.628758 15.627505 14.734022 14.395868 14.562123 14.354663 15.30624 16.181929 15.074392 16.49481 15.145853 15.048061 15.468274 15.362354 15.419039 606.2605 Ouabain 8.502076 C01443 0 0 0 0 0 0 0 0 0 0 12.074475 12.752589 16.104866 0 0 13.973877 12.265908 12.095068 0 13.686172 13.969927 13.57341 15.241089 12.791774 0 12.656872 0 605.8595 605.8595@6.7310786 6.7310786 15.86875 15.588275 14.957737 15.923304 15.9439335 15.378261 16.472706 16.5053 15.862104 17.241667 17.303389 16.88256 16.416634 16.461176 16.441177 15.331616 15.382658 15.405772 17.010374 16.92603 16.977816 17.427917 16.954344 14.795888 16.102734 16.105131 16.069052 314.1193 Helilandin B 6.7870793 17.508484 17.300396 16.657166 17.46968 16.547361 15.913754 17.309895 17.271107 16.610304 17.36168 17.277388 15.15466 16.454685 12.053247 12.06508 15.357381 12.713601 12.292321 17.672018 17.556057 17.153582 17.524021 16.873468 14.156636 17.459232 17.399628 13.896426 204.0518 204.0518@2.7650263 2.7650263 0 0 0 0 0 15.109708 0 0 0 0 0 0 0 14.631405 14.612292 15.375786 14.919422 14.930968 0 0 0 0 0 14.225659 0 0 13.989218 410.2149 Tyr Thr Lys 2.8100266 14.18472 14.113254 14.2077 14.136109 14.023494 14.758276 14.497354 13.399546 14.096386 14.898034 14.844019 14.9710045 14.837529 15.302389 15.496697 14.538189 14.538614 14.534728 14.845196 14.627535 14.587777 15.179248 14.735344 15.4863 14.443008 14.37232 15.098196 351.3117 351.3117@1.1100059 1.1100059 14.3612585 14.452047 14.538068 15.179948 15.111666 15.215987 14.635491 14.58126 14.558242 14.344989 14.3117485 14.344573 0 13.461096 13.418644 14.212345 14.618041 14.23392 15.573677 15.624852 15.562809 13.896049 14.323407 14.195679 14.973024 15.006019 14.998634 428.226 428.226@6.247082 6.247082 13.70973 12.160186 11.553629 13.60467 13.794619 0 14.089036 14.6027565 11.695663 13.927871 13.9231415 11.744834 11.601307 11.332596 11.855647 0 0 0 13.585197 12.934613 12.533086 15.46148 12.472183 11.736402 13.642955 13.115044 11.583082 521.5884 521.5884@2.6110234 2.6110234 15.287857 14.288217 15.704147 15.813105 15.979358 15.514158 15.564031 15.664503 16.173815 15.395267 15.418743 15.477569 14.382218 17.02798 15.146648 15.934773 15.84095 15.859607 15.300031 15.721633 15.325341 13.245405 15.288758 15.867882 15.948595 15.726937 15.673226 126.0316 126.0316@2.6680243 2.6680243 15.623482 17.25286 0 16.375446 16.22368 18.551476 16.4439 14.9353485 18.972677 12.830713 16.178722 18.527037 13.746199 17.888596 17.874891 18.052887 17.818869 17.787514 0 16.813055 17.290136 0 19.15601 18.294693 0 16.129282 16.090216 454.2415 454.2415@3.2550337 3.2550337 15.235678 15.176523 15.181308 15.271829 15.169103 15.147364 15.4863 15.006764 15.3660145 16.08246 16.07182 16.04657 15.502801 15.525582 15.515761 14.669992 14.615285 14.360161 15.98005 15.993956 16.011513 0 16.04559 15.898342 15.611572 15.538007 15.458535 139.0606 139.0606@6.788079 6.788079 0 15.287352 14.2574625 13.636964 13.188898 14.383906 12.890454 0 13.164592 13.43593 13.037204 15.321823 14.258713 14.956422 14.475353 15.441194 13.996208 13.330637 14.179053 14.711774 16.15863 0 14.927083 15.288542 13.832001 14.212572 14.65553 533.3022 533.3022@6.414077 6.414077 14.190443 13.532964 13.028942 14.122343 14.282002 12.998942 14.523194 14.750445 13.337622 14.529919 14.475416 13.44048 13.363997 13.3356695 13.178509 13.126059 13.164907 13.103779 14.302425 14.003342 13.701415 15.29885 13.89425 13.507795 14.309903 14.220983 13.645321 310.1634 C13 H26 O8 1.6330107 15.088 15.050784 15.079318 15.618415 15.553389 15.524725 15.352044 15.414256 15.281894 15.030064 14.988951 15.092757 14.403079 14.371844 14.385929 13.7154255 13.747459 13.6983795 14.888697 14.83679 14.862589 14.1147175 14.289083 14.298635 15.0333805 15.208196 15.062763 401.1126 401.1126@6.3720775 6.3720775 14.964882 14.608024 14.220606 14.947409 15.287171 13.623997 15.16184 15.42075 14.150541 14.732167 15.123837 13.403545 13.36071 11.345406 0 12.59968 12.076816 11.844313 14.690816 14.351214 14.278013 15.3318615 14.312173 12.517177 14.373952 14.521785 12.622051 809.5484 PS(P-20:0/17:1(9Z)) 2.7420256 14.829079 14.933921 15.1191845 14.941735 14.894012 15.340997 14.994618 14.9091425 15.106932 14.594209 14.569974 14.830416 15.096633 15.477284 15.452562 15.586342 15.605741 15.596626 12.382353 12.2128 12.34485 14.317766 14.792231 15.095933 14.40939 14.371232 14.838072 765.5229 PE(14:0/22:2(13Z,16Z)) 2.34802 C00350 15.425249 15.445532 15.415907 15.546834 15.494823 15.55456 15.487903 15.447825 15.492949 15.258823 15.306489 15.253036 15.418545 15.425019 15.433585 15.510764 15.439214 15.443397 13.312882 13.332316 13.226111 15.023321 15.338388 15.255139 15.093541 15.094491 14.944162 243.1794 243.1794@1.0620053 1.0620053 14.093336 14.074475 14.163178 13.921842 13.967226 13.957192 13.727069 13.686938 0 13.865636 14.138911 14.12129 14.245479 14.257904 0 0 13.880923 0 15.47285 15.916532 15.555608 13.758223 13.9181185 13.952377 14.213331 14.299137 14.62411 545.3917 C27 H53 N4 O7 nullnullnull 1.2790071 1.2790071 16.506075 15.379277 15.430714 17.117277 17.070257 15.49226 16.595053 16.73709 15.190249 15.204418 15.322246 15.125978 15.192909 15.181231 15.0532465 15.103288 15.1815405 15.204723 13.928427 14.408794 14.427967 15.50336 15.214699 15.194373 14.820429 14.8394 14.8850765 129.1515 129.1515@3.9950452 3.9950452 15.356934 16.152918 16.045675 15.352595 14.807958 15.799434 0 0 13.747773 15.3531475 15.456643 16.0769 15.991876 15.955379 14.797256 12.642728 14.921284 14.211659 15.623739 15.929745 15.878147 0 15.932676 12.198444 15.810145 16.037374 16.023365 717.2811 Rifamycin S 5.9940724 C14540 15.194219 13.988951 13.144659 15.013061 15.164632 12.731318 15.213826 15.264809 13.21204 12.477505 12.867665 11.875365 12.424691 11.681678 11.703038 11.977281 11.755304 11.415214 13.640245 13.376533 12.90181 12.953469 12.920725 11.868823 14.527293 14.08912 12.452756 248.0539 5-Acetylamino-6-formylamino-3-methyluracil 5.5190663 C16365 14.965333 14.571989 14.340128 14.989882 15.072383 14.414883 15.121857 15.225245 14.509774 14.831653 14.855257 14.234294 14.062721 13.948459 13.883598 13.668331 13.565578 13.434759 14.8262005 14.662223 14.574416 15.460968 14.528638 14.356246 14.783663 14.6811285 14.335041 86.0375 86.0375@2.7270257 2.7270257 15.020546 18.602715 18.14015 15.6448145 16.534744 17.827242 17.065216 0 17.541088 0 0 17.704721 17.699587 17.1578 17.110106 17.285555 17.047604 17.018614 0 0 18.241014 0 18.361574 17.502031 15.401613 0 17.507145 295.1078 Nitrothal-isopropyl null 2.4280212 2.4280212 C18873 0 0 0 0 0 0 0 0 0 17.400196 17.368813 16.923073 16.906502 16.584139 16.694685 17.027517 16.643053 16.618988 16.77122 16.654524 16.508924 15.59231 16.905739 16.448359 16.838392 16.73916 16.183462 521.5889 521.5889@3.7440412 3.7440412 13.626736 16.41065 0 16.355867 16.644588 16.826685 14.22581 16.664808 16.531975 16.411858 16.58207 13.236014 16.692165 16.59028 16.834904 16.412172 16.52255 16.490805 16.494652 16.707644 16.686554 15.525153 16.656075 16.55969 16.760355 16.556223 16.579153 150.0889 150.0889@1.7730123 1.7730123 15.011533 14.551949 14.512371 15.212116 14.939763 14.337831 15.121898 15.217087 14.865781 14.528881 14.867134 14.789636 14.2968445 14.310472 14.6933775 14.289011 14.469514 14.390303 14.088954 14.199979 14.357208 15.460297 14.381137 14.423904 14.574416 15.227691 14.917838 712.1587 Quercetin 3-(6-malonylglucoside)-7-glucoside 6.5800776 0 0 0 0 0 0 0 0 0 15.825604 15.760433 14.767097 15.015676 14.25466 14.218564 14.6279335 14.188126 14.146967 15.82282 15.628103 15.345232 15.881712 15.213978 14.346514 0 0 0 216.154 3?-Hydroxy-4,4-Bisnor-8,11,13-Podocarpatriene 1.2010064 12.100006 12.227015 12.299781 12.237808 11.957828 12.147204 13.472182 13.562004 13.639454 14.125575 14.06903 14.225282 15.361876 15.404542 15.512216 13.624681 13.616549 13.605596 13.461351 13.535397 13.553749 12.929073 13.51853 13.550265 15.1442995 15.137031 15.162234 942.9839 942.9839@6.5590763:1 6.5590763 14.748717 15.144977 15.189439 14.8814 14.55417 14.619704 14.430518 13.9229555 15.117643 12.242281 12.4648 13.5164385 14.324813 12.06002 11.903129 14.385863 13.127995 12.730258 12.310897 12.9003 13.574357 0 13.718746 12.809769 14.975222 15.408695 13.204112 100.0461 100.0461@1.609012 1.609012 12.33985 12.123475 11.73978 12.0539255 12.267664 0 12.9621725 13.154344 11.375039 12.8157835 12.748194 11.627534 12.037547 12.150065 11.885315 0 0 0 0 0 0 13.701199 11.3089075 11.914759 11.307201 0 0 60.0227 60.0227@2.7500257 2.7500257 18.205908 17.410915 16.90742 18.00568 18.254559 16.58719 18.25909 18.393257 16.954924 17.98633 18.029114 16.639496 16.610332 0 16.036818 0 0 0 17.88076 17.543032 17.151543 0 17.171383 16.566128 17.810879 17.483683 16.4986 583.8508 583.8508@6.664078 6.664078 15.9154825 15.242243 15.200707 15.942972 16.024794 15.390304 16.54995 16.578093 15.172818 17.109056 17.177711 16.769825 16.366407 16.35475 16.347534 15.242021 15.253036 15.323337 16.895422 15.544602 16.34577 16.484083 16.878254 16.96647 15.334693 16.084642 15.419763 170.1055 170.1055@6.55208 6.55208 17.932348 16.48254 14.859147 17.790636 17.619755 14.6564245 18.196829 18.293535 15.729648 17.491 16.965199 14.752433 15.449987 14.64875 14.690163 13.997709 13.396872 14.336298 16.931522 0 15.122544 17.91987 15.499286 14.347692 17.87847 17.142466 15.0351 799.4955 > limit nullnullnull 1.0860056 1.0860056 15.271426 15.352698 15.36912 14.473262 14.409457 14.514343 13.911766 13.823765 13.879966 13.813882 13.782896 13.901432 13.763938 13.71285 13.716391 13.671652 13.582848 13.622968 0 0 0 12.862831 13.270879 13.175862 13.454556 13.339014 13.485074 132.0787 Paraldehyde 2.1550171 C07834 14.76596 14.59683 14.536368 14.915085 14.953968 14.707898 15.250816 15.183713 15.028899 14.525766 14.706172 14.823466 14.360367 14.381137 14.532538 14.345474 14.317201 14.230996 14.421276 14.589066 14.431236 15.023321 14.593216 14.3659115 15.206709 15.262901 15.138312 300.1023 3-(7-Methylthio)heptylmalic acid 5.9940724 C17231 15.0354 14.319178 13.726749 14.986998 15.032734 13.406869 15.112765 15.339433 13.820677 13.488594 13.497104 12.964341 13.226413 12.83526 12.782588 12.970645 12.6926155 12.682994 13.824561 13.690434 13.531625 14.901197 13.535154 12.929812 14.671541 14.359887 13.158294 372.0909 Glafenine 0.9880039 D01351 11.423641 11.578373 0 0 0 0 0 0 0 11.942515 15.076148 15.446534 11.991876 11.917373 12.327272 0 13.82774 12.605248 12.381002 14.563613 13.316706 11.429407 0 11.3706875 0 0 0 633.4443 633.4443@1.6570113 1.6570113 16.486034 16.613285 16.525063 16.55839 16.608644 16.761343 16.631504 15.429472 16.685228 16.25283 16.190636 16.36446 16.555233 16.527203 16.560543 16.60977 16.583935 16.544119 13.211736 14.662001 14.734392 16.095272 16.481358 16.524464 16.232008 16.300566 16.345959 59.0739 Trimethylamine 5.788064 C00565 0 0 13.671652 14.334483 14.145215 13.704767 14.446566 14.603337 13.907172 13.69512 0 0 0 12.653741 0 0 0 0 14.272338 14.217503 14.373273 15.460648 14.441453 14.097703 14.59811 14.79609 14.433194 627.3751 627.3751@6.896078 6.896078 16.576027 16.27168 16.102898 16.596947 16.632483 16.048252 17.165329 17.192774 16.528393 17.214403 17.977566 17.859583 17.126865 17.155827 16.850761 16.060507 16.1114 16.10879 17.719189 17.254475 17.671328 17.671022 17.368729 17.740421 16.78979 16.527706 16.43975 174.1152 ?-Methyltryptamine (AMT) 2.8940277 C20127 16.508461 15.522122 14.374428 16.319338 14.206099 13.646784 16.16585 16.196447 14.641769 16.531443 15.922817 13.64239 12.967767 0 0 0 0 0 16.533253 15.817758 15.465406 14.601364 15.705146 13.168672 16.117603 15.741073 12.383434 354.2757 354.2757@1.0760071 1.0760071 14.497727 14.486521 14.515576 14.659828 14.706226 14.729035 13.968757 13.899829 14.103288 14.8539915 0 0 13.926111 13.752067 0 14.842989 0 0 14.339572 0 0 14.857982 15.187198 15.180259 14.798724 14.745569 14.815534 907.2485 907.2485@0.9680046 0.9680046 0 0 0 0 0 0 0 0 0 0 13.748612 13.951921 0 0 0 0 13.635264 13.014195 0 15.551138 14.559795 0 12.602002 12.745463 0 0 0 646.45 DG(17:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)[iso2] 0.9710047 12.811173 12.659996 12.683653 14.198751 14.411644 13.695772 14.343948 14.326008 14.072048 14.460072 14.409457 14.117318 14.348245 14.409656 14.298134 13.280771 13.374633 13.118616 14.544662 15.104231 15.354352 14.476935 14.018896 14.028511 15.868846 15.928332 15.821625 749.3989 749.3989@0.9770045 0.9770045 0 12.517669 12.835854 14.425609 14.547136 14.330146 13.2946205 13.636398 13.500094 13.45018 13.2223425 14.42259 13.6114855 13.408065 14.26092 13.868243 13.897845 13.778899 14.802719 14.77895 13.133463 13.285113 14.076231 14.185107 14.153709 14.112846 15.327692 499.1656 5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside 5.8560705 C04695 14.731638 14.114393 13.78882 14.744833 14.880444 13.7020645 14.829673 15.074183 13.851358 14.37904 14.319954 13.348728 13.0803175 12.887982 12.848036 12.763004 12.676839 12.678379 14.310115 13.9783535 13.744939 15.052441 13.759577 13.302782 14.232495 14.013147 13.399945 905.8186 905.8186@5.5100675 5.5100675 14.877332 14.001321 13.404343 14.796293 15.021413 13.077985 15.050359 15.1112585 13.405673 14.807708 14.806549 13.100663 13.115532 12.543999 12.67882 12.756765 12.496354 12.435149 14.693813 14.187352 13.795938 15.005932 13.712527 13.023755 14.37565 13.99559 12.9406805 180.0183 C7 H4 N2 O4 1.1840063 15.470182 15.430027 15.435898 15.123233 15.06777 15.08738 14.9719925 14.960816 14.976608 14.222493 14.23287 14.16632 14.779821 14.736773 14.82774 14.70266 14.688414 14.661667 14.56266 14.513973 14.558599 14.521049 14.638041 14.656257 14.330357 14.323828 14.397541 501.3659 C27 H51 N O7 1.1950065 15.126824 15.153433 15.223474 15.350594 15.326465 15.270698 15.489471 15.3210125 15.156359 14.846862 14.828683 14.78438 15.022497 14.960454 14.9700165 15.108197 15.103164 15.04887 12.731318 12.991345 12.638888 14.907078 15.022064 14.99925 14.823814 14.879488 14.849357 707.2071 707.2071@6.345075 6.345075 13.675626 14.308695 15.26836 14.114067 14.841221 14.880397 14.047464 0 15.182977 13.414949 14.572522 14.744885 14.5768385 14.220303 14.290594 13.950556 14.013497 14.1111355 13.699246 13.993027 14.464227 12.644307 15.012624 14.509156 13.388152 13.831703 14.671099 741.6299 741.6299@1.0530051 1.0530051 14.21614 17.485317 14.218639 13.522459 15.039905 15.000924 17.687717 17.662752 15.443559 17.522474 17.46743 17.514313 15.395333 15.353078 14.104435 14.923513 17.649332 17.691143 18.306751 15.114108 15.216935 14.415874 15.113987 17.525957 17.776459 17.765001 15.767384 414.0778 414.0778@5.861073 5.861073 12.611947 12.598285 12.447599 13.247631 0 12.300067 12.055282 12.445791 12.277287 12.905951 11.992584 12.08912 11.968666 12.0704565 12.149112 12.047464 12.091435 12.13057 12.521111 12.8828335 0 15.224567 11.787903 12.036174 12.855453 12.068778 12.25886 366.1884 366.1884@2.4180207 2.4180207 13.944071 13.743572 13.590938 14.063563 14.120805 13.746934 14.390438 14.507361 14.026696 14.886554 14.843332 14.4643545 13.900584 13.904353 13.6976185 12.974056 13.079484 13.147046 14.467732 14.355419 14.395735 15.146768 14.471547 14.334133 14.186656 14.239897 14.104762 589.4182 589.4182@1.5140096 1.5140096 15.1362705 16.37504 16.411957 15.270331 15.432444 16.562168 14.971229 15.442263 16.498537 14.816334 15.195449 16.123878 16.240026 16.34762 16.321594 16.368797 15.004353 16.398577 14.350041 14.325657 14.393257 13.896616 16.288198 16.308765 16.077253 16.073662 16.163963 129.1515 129.1515@2.7990265 2.7990265 14.14059 15.849991 15.442361 12.818782 0 14.801203 0 13.316281 15.694439 15.723261 16.086592 15.008779 14.809818 12.033422 13.259008 13.342491 0 0 15.011445 15.998303 15.665169 14.911063 15.960884 14.558599 13.465566 13.995856 14.575362 117.0787 5-Aminopentanoic acid nullnullnull 6.553076 :2 6.553076 C00431 19.041416 18.623838 19.263454 19.015678 19.31241 18.826744 19.07802 19.168104 19.231401 17.711445 17.922009 17.314592 18.231695 17.929588 18.103426 17.679968 16.488123 17.976536 17.92768 17.877453 17.973349 17.243685 17.689062 17.870737 17.431122 19.260036 18.073498 366.1251 C17 H22 N2 O5 S 1.7160116 0 0 0 0 0 0 0 0 0 13.64487 13.443591 12.944345 13.266494 13.208844 13.221587 13.155451 13.134586 13.1552925 12.50606 12.489597 12.271754 14.249781 13.341935 13.264442 15.2469635 15.09065 14.952195 345.0165 345.0165@5.643069 5.643069 14.384446 14.065331 12.841368 14.425872 14.1259775 12.833681 14.642389 14.676398 13.037204 14.427706 14.215837 12.962715 12.994884 12.712956 12.8394 12.959458 12.798674 12.638209 14.47231 14.320589 14.237508 15.221059 13.466077 12.939763 14.312812 14.386401 12.953287 344.2586 344.2586@1.0890057 1.0890057 0 14.279538 14.313095 14.516439 14.597063 14.638153 13.682336 0 13.713924 14.753897 14.809467 14.8819275 13.235865 13.261654 13.481168 14.762538 14.719282 14.738936 12.060358 12.222191 12.059682 14.783561 14.991743 15.110849 14.237658 14.496667 14.546954 151.05 Guanine 2.7660432 C00242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.317659 0 14.79467 0 0 0 494.2321 494.2321@6.331079 6.331079 13.385997 12.041659 0 13.124122 13.434107 0 13.750813 14.046783 0 13.668109 13.647796 11.329236 11.295196 0 0 0 0 0 13.398343 12.865733 12.243471 15.123393 12.278159 11.389631 13.301925 12.99859 11.421539 929.5401 Chlorophyll a nullnullnull 6.135042 6.135042 C05306 0 16.434025 0 0 0 0 17.346333 0 0 17.551655 17.618286 17.50657 16.972227 16.98267 16.944082 0 0 0 17.347336 17.22986 17.070518 0 17.36035 17.430935 17.001574 17.076878 16.991245 90.0472 C7 H6 null 1.2610055 1.2610055 0 0 0 0 0 0 0 0 0 15.423773 15.0804 15.18472 14.957057 15.007334 14.860941 14.423182 14.073054 14.067519 15.233245 14.994044 15.253182 15.008866 14.897609 14.842645 0 0 0 384.1346 384.1346@6.083073 6.083073 13.630039 12.483059 11.779309 13.501962 13.848524 11.765286 14.025313 14.456804 12.277869 13.933137 13.9335985 12.173677 12.150382 11.599448 11.733015 11.691744 11.614709 11.394999 13.669771 13.147681 12.657542 15.1112585 12.798878 11.989039 13.502956 13.183015 12.054265 577.3264 577.3264@6.500077 6.500077 13.960002 13.306061 12.680579 13.91317 14.08945 12.4663315 14.4018135 14.6402445 12.920725 14.29842 14.335041 13.098855 12.970825 12.780745 12.839007 12.7372465 12.617697 12.714675 14.111462 13.770974 13.481295 15.276342 13.612868 13.171646 14.078651 13.908674 13.279756 677.4703 677.4703@1.8490133 1.8490133 16.558973 16.609655 16.659271 16.67433 16.673214 16.762291 16.658045 16.596365 16.683598 16.24414 16.264368 16.342892 16.508228 16.505098 16.522581 16.571056 16.543575 16.554678 14.752014 14.748087 14.781975 0 16.45674 16.513126 16.174185 16.265724 16.262646 783.8604 > limit nullnullnull 5.5160685 5.5160685 14.288073 13.054436 12.2218895 14.178354 14.425282 11.911766 14.460264 14.798978 12.352871 14.161526 14.197677 11.801708 11.95964 0 0 11.390706 0 0 13.957828 13.207929 12.696532 15.142984 12.76072 11.595724 13.581671 13.039262 11.829722 174.1155 174.1155@4.368053 4.368053 15.462374 16.609453 15.137872 15.012493 15.51311 15.310967 15.41871 0 15.0231905 15.563196 15.290415 0 0 0 12.847253 14.464227 13.122342 14.77386 0 0 12.829128 15.164043 13.829524 13.97737 0 14.83106 0 396.2798 C23 H34 N5 O 1.120006 0 0 0 0 0 0 0 0 0 15.1582155 0 0 14.480916 14.473199 14.441453 15.279176 15.28135 15.303531 13.77283 14.113498 13.73978 14.90858 0 15.229982 14.949234 14.959096 0 672.1569 C29 H18 N15 O6 4.3070583 0 0 0 0 0 0 0 0 0 0 13.064743 11.689998 11.60177 0 11.455327 0 0 0 13.845098 13.178664 12.531625 15.351181 11.827343 11.791163 12.779719 0 0 672.1563 C31 H20 N12 O7 3.3850353 0 0 0 0 0 0 0 0 0 15.172115 13.119589 12.439051 12.433846 12.617697 12.500095 12.075146 12.236314 12.144658 15.363348 13.309902 13.565578 14.130972 12.038233 12.755722 12.779515 13.070122 0 157.0855 157.0855@6.5540776 6.5540776 13.676177 14.4121065 13.686719 13.957556 14.74725 13.862347 14.5687275 15.898932 14.544179 15.023884 15.19568 14.020805 14.208692 13.087628 12.886268 13.565935 13.404742 12.97728 12.078817 14.255102 12.932768 13.320376 14.22942 12.342074 14.205412 13.525765 12.457638 215.138 215.138@8.511077 8.511077 14.735132 13.974593 13.182859 14.349073 14.64081 12.581906 15.183868 15.069283 13.725686 14.359338 14.790705 12.964521 13.965154 0 0 12.630495 11.443461 0 0 0 0 13.973338 13.768081 11.715532 14.221511 13.93203 11.824163 483.1812 Ala Trp Trp 2.4060206 0 0 0 0 0 0 0 0 0 0 0 15.21576 14.86945 14.876949 14.9098 14.486898 14.452047 14.390974 0 15.134586 15.208844 0 15.0755205 15.083688 0 0 0 958.9582 958.9582@5.6950693 5.6950693 13.145773 14.191136 15.086011 13.178353 12.963257 15.169221 0 0 14.903411 13.180841 13.542427 14.904729 13.947911 15.167575 15.13635 15.296307 14.5157 14.469769 13.005449 14.197677 14.5181 0 14.596771 15.209643 13.306774 13.956921 15.189593 853.5748 853.5748@3.1460316 3.1460316 13.508043 15.429963 15.322069 14.149905 13.6485815 15.429276 13.690544 13.838515 15.385358 12.989039 12.932584 15.032131 15.167928 15.28919 15.173794 15.3085165 15.209986 15.287784 0 0 13.556866 13.154976 15.134506 15.148517 14.479275 14.966325 14.991698 311.0321 311.0321@5.749069 5.749069 14.57264 14.196909 12.06508 14.356109 13.118779 13.663114 15.505532 13.795126 12.062383 14.668496 12.936638 11.909518 12.1507 11.874981 11.946907 14.108442 14.098279 11.665336 14.466714 14.700982 13.183015 18.64794 0 12.0754795 14.581318 13.918862 11.599914 958.9591 958.9591@6.116073 6.116073 13.089451 14.265395 14.762901 13.498101 12.468624 14.890644 13.177731 0 14.72494 0 0 0 14.320942 14.673641 14.552729 14.500281 14.702119 14.866989 0 0 13.375989 0 13.383975 14.6827755 13.626279 14.234893 14.6880865 129.0424 129.0424@7.0230784 7.0230784 20.218237 18.792534 17.029999 20.060926 20.006989 15.509527 20.011019 20.296597 16.99979 19.946438 19.515717 15.293579 17.793266 0 0 18.084465 13.799585 13.521968 19.959208 19.404415 18.2164 21.02851 17.599041 13.431107 20.04535 19.010887 0 243.2556 243.2556@3.9010434 3.9010434 14.027128 14.256872 13.836247 13.844706 11.886077 13.479528 0 0 13.867762 12.343741 14.009041 13.952196 13.907829 13.733228 13.896143 14.575362 14.633506 14.542549 13.988951 13.89425 13.896238 0 13.459175 14.297345 15.162549 15.21204 14.627535 68.0273 68.0273@2.7360256 2.7360256 18.649406 18.001776 17.442377 17.249401 15.063101 17.138311 18.813776 15.588861 17.524763 18.481968 16.46338 16.986176 16.974794 16.43962 16.483358 16.62635 16.413528 16.309618 18.2857 17.970802 17.621815 0 17.75276 16.898483 18.272356 17.968132 16.828619 581.265 Streptomycin 5.7160697 C00413 0 0 0 0 0 0 0 0 0 0 12.925368 14.368984 13.72494 14.196679 13.800596 13.165064 14.538977 13.798979 12.079152 12.943614 13.893775 0 14.06449 14.648189 13.118454 13.751963 13.482052 378.0614 Ala-Phe4Cl-OH 6.569077 0 0 0 0 0 0 0 0 0 13.776947 14.158609 13.328956 14.155925 14.010529 13.992318 14.509156 14.10877 14.09581 13.948092 13.987618 14.779206 14.115612 14.6676655 14.130088 13.68661 13.436451 0 983.2442 983.2442@0.9630064 0.9630064 0 11.492855 0 0 0 0 0 0 0 0 14.45847 14.881736 0 11.397675 12.087793 0 13.288578 12.204877 12.392854 15.105213 13.876613 0 0 11.415742 0 0 0 238.2291 238.2291@1.0640053 1.0640053 14.261287 14.270368 14.330286 14.471547 14.387008 14.452626 14.241983 14.280915 14.250891 14.69724 14.610737 14.702228 14.378633 14.443527 14.386266 14.630722 14.724087 14.716605 12.615399 12.690216 12.727495 14.631234 14.917977 14.985842 14.758276 14.823417 14.813881 457.3393 C22 H39 N11 1.1760064 14.917651 14.875318 14.951329 14.928009 14.764353 15.078318 14.869931 14.894534 15.112358 14.618328 14.463971 14.73471 14.820628 14.568075 14.701847 14.965513 14.866312 14.896427 12.173366 12.4543 12.366868 14.409325 14.829128 14.853796 14.603801 14.526194 14.768701 1022.2381 > limit null 3.392035 :3 3.392035 0 0 0 0 0 0 0 0 0 13.2502985 13.67816 13.497229 13.778591 13.236611 13.296773 13.2579775 12.8223715 12.761136 14.795888 14.914945 15.199327 0 14.085804 13.87229 0 0 0 545.3922 545.3922@1.4040084 1.4040084 14.626793 14.894296 15.026524 14.832593 14.693977 15.331126 14.70574 14.38721 15.242653 14.55315 14.442879 14.901149 14.968982 15.056426 15.150977 15.210861 15.056383 15.001232 0 14.408794 14.421276 0 15.042899 15.027777 14.749347 14.75994 14.8782425 96.0935 96.0935@1.0650054 1.0650054 14.498787 14.65888 14.481736 14.692888 14.516993 14.753321 14.632542 14.71328 14.785504 13.971005 14.255176 14.076398 14.517669 14.454042 14.591406 14.682391 14.577724 14.68978 14.106154 14.024966 13.924348 14.431628 14.854965 14.894059 14.801253 14.663001 14.641487 446.0998 446.0998@5.83307 5.83307 12.584727 12.34263 12.192909 13.084642 12.018896 12.129283 12.043711 12.384513 12.090112 12.941048 11.79157 11.826152 11.972261 11.874981 12.017157 12.025832 11.848231 11.895575 12.623425 12.906326 11.781769 14.864621 11.764043 11.723234 12.898602 12.082149 12.055961 410.0375 410.0375@6.5550847 6.5550847 14.448632 14.429472 15.007202 14.307699 14.944666 14.665558 14.605133 14.970735 14.898034 0 0 12.852529 12.921097 12.294333 12.279611 12.681677 12.860311 12.7364025 0 11.609641 0 0 12.549543 12.731956 0 14.070708 13.886269 430.1108 Bispyribac 3.1710322 C18453 0 0 0 0 0 0 0 0 0 0 0 14.623938 13.7657 14.53734 14.548943 13.619074 14.046699 13.9839735 0 0 0 0 12.025485 14.897846 0 0 0 385.1389 385.1389@2.8810275 2.8810275 0 16.829958 15.5247555 0 0 15.485138 0 0 15.408893 0 0 15.604091 15.691689 0 0 0 0 0 0 0 16.07297 0 15.108443 13.803526 0 15.9388895 14.240344 262.1148 Ornaline 3.3930357 C01683 0 0 0 0 0 0 0 0 0 15.098936 15.028424 14.815332 14.448892 14.57347 14.626508 14.323828 14.115369 14.236761 15.214774 15.035056 14.8919735 14.843136 14.725686 14.819131 0 0 0 218.1877 218.1877@1.0370055 1.0370055 12.091765 12.33818 12.238107 11.326429 0 12.672205 12.920354 13.067434 13.030322 11.977281 12.208539 12.020286 14.577369 13.761135 14.012187 13.022195 13.303353 13.066594 12.579788 12.483564 12.683214 0 11.357002 11.85837 15.490913 14.920818 15.465726 459.262 459.262@1.0990056 1.0990056 17.23665 17.309273 17.354792 17.401897 17.467756 17.457926 17.322008 17.287252 17.435442 16.790222 16.726418 16.858273 17.062859 17.260773 17.072226 17.585806 17.555817 17.575176 17.394354 17.268148 17.27933 17.516754 17.682604 17.58782 17.472628 17.420643 17.371037 191.1519 191.1519@4.6850553 4.6850553 14.18797 13.796547 13.690434 13.582141 13.782384 13.216897 14.24243 14.325235 13.639114 13.725366 13.727921 13.404742 13.64712 13.553868 13.493231 13.806147 13.713816 13.707358 13.683542 13.493855 13.52393 15.0912695 13.890834 13.81988 13.877188 13.735556 13.586957 471.2678 471.2678@3.4230359 3.4230359 15.434564 15.202812 15.130651 15.35511 15.411312 15.125171 15.744466 15.62588 15.298922 16.353819 16.329569 16.184954 15.628758 15.627505 14.523132 14.395868 14.562123 14.354663 15.13555 16.181929 15.147444 16.49481 14.951376 15.084227 15.468274 15.362354 15.419039 581.2657 Streptomycin nullnullnull 5.422065 5.422065 C00413 14.562601 0 0 0 0 0 0 0 0 0 17.681616 18.002771 17.350483 17.672756 15.849626 15.215685 17.673027 15.060358 16.136091 18.16162 16.677898 0 18.139715 17.769411 17.458654 17.195612 16.811274 88.0526 88.0526@2.6600244 2.6600244 13.548942 13.333994 13.615744 13.572582 13.70109 13.693705 13.921655 14.063817 13.723554 13.42469 13.695229 13.342769 13.00387 12.472691 0 13.157978 13.400613 13.273942 13.758639 13.785249 13.5832 13.753113 13.747249 13.286414 14.099594 13.919608 13.887126 337.1091 Cys Cys Ile 1.5840102 0 0 0 0 0 0 0 0 0 14.924163 15.023927 14.869016 14.591931 14.575658 14.624167 14.570923 14.581613 14.62188 13.440609 13.35975 13.444368 13.783919 14.043283 14.021068 0 0 0 526.2441 526.2441@8.525074 8.525074 13.24585 14.763109 15.180375 13.102632 13.159556 14.657932 12.869208 11.998238 14.272484 0 11.712527 14.18348 13.612638 0 0 0 12.336507 11.664447 0 12.4509535 14.003079 0 14.021153 12.9227705 12.14625 14.141309 11.919608 172.1205 172.1205@5.9730725:2 5.9730725 14.726911 14.273504 14.058415 14.296701 14.641092 13.430583 15.460744 15.594382 14.4545555 15.2744875 15.9032 14.434693 14.092178 13.8454895 13.897467 12.628901 12.67926 12.562481 0 0 0 14.543999 14.358857 13.919421 14.48715 14.216517 13.809869 693.4136 693.4136@7.224078 7.224078 16.358444 15.975221 15.765597 16.38529 16.406853 15.640809 16.131737 16.526667 16.191813 17.674791 16.871616 17.063227 16.840422 0 16.795506 15.94146 15.925323 15.926203 16.65038 16.62598 16.83558 17.017939 16.908321 15.367483 15.840409 16.71223 16.581745 413.1709 Asn Met Lys 2.8190267 0 0 0 0 0 14.518715 0 0 0 0 0 14.704553 14.98793 14.017678 14.0754795 15.030667 14.243248 14.362971 0 0 0 0 0 14.092923 0 0 14.110564 539.8246 539.8246@6.4380765 6.4380765 15.4937 15.238479 15.15924 15.556626 15.5633745 15.042813 16.028942 16.13041 15.505005 16.37431 16.351784 16.360418 15.676149 16.019981 15.67827 14.99006 14.552429 14.586253 16.396572 16.338718 16.412554 16.689466 16.436615 16.247593 14.764872 15.223662 15.757181 695.5734 695.5734@1.0630056 1.0630056 14.946176 14.807808 14.889742 15.050912 14.940175 14.976654 14.980453 14.786525 14.617237 15.187004 15.107544 15.145414 15.033294 14.922353 14.911439 15.109953 15.115451 15.04106 0 14.029718 0 15.15786 15.030839 15.237733 15.2365 15.265249 14.891214 188.1312 N,N-Dimethyltryptamine (DMT) 2.8850272 C08302 15.969881 14.852481 14.436777 15.248446 12.88684 13.656984 15.684721 13.758535 14.797763 16.285349 16.332422 13.51422 13.396872 0 0 0 0 0 16.387142 16.274069 15.133263 13.859438 14.8078575 12.7692175 16.103228 15.96531 13.624567 353.3269 353.3269@1.1030058 1.1030058 13.492354 13.324322 13.595374 14.476366 14.386064 14.513543 14.301853 14.268981 14.397675 13.67342 13.8902645 13.979515 13.779001 13.564149 13.470277 13.553149 13.846764 13.6976185 15.093211 15.118252 15.221587 13.81027 0 14.225208 14.645433 14.757754 14.622624 308.1188 Tyrphostin B44 (-) null 5.8070703 5.8070703 0 0 0 0 0 0 0 0 0 0 15.506618 14.090692 12.571989 12.865154 13.342491 12.071127 0 12.81958 0 14.470405 0 0 14.13242 12.627762 0 0 0 769.6577 769.6577@1.2100066 1.2100066 12.442685 13.230472 13.451856 13.898979 13.926389 13.993381 13.89425 14.338596 14.481169 13.958916 14.039176 14.110809 13.861378 14.11545 14.176017 14.026091 14.36516 14.288073 14.30905 14.575421 14.717623 13.271025 14.321364 14.165614 14.818882 14.929166 14.874644 315.3132 315.3132@3.854043 3.854043 15.8714 18.085749 17.247946 16.902445 0 17.289028 0 0 17.909718 15.832816 16.973707 18.454268 18.451195 18.341919 18.314629 17.531794 17.690393 17.546555 17.139141 17.41959 17.559668 0 17.516747 17.533222 16.029222 18.965803 18.669762 174.1156 174.1156@4.1370473 4.1370473 14.666613 15.521937 15.3285 15.278087 14.024966 15.246518 14.745307 13.834867 15.48539 15.228931 14.856669 0 16.35437 14.298778 12.611486 13.911579 12.659327 14.215153 11.465056 16.425838 14.319954 0 14.443267 14.991123 16.63705 0 13.53564 148.0162 148.0162@0.9950049 0.9950049 14.370824 14.378633 14.419631 14.359338 14.226337 14.187893 14.496792 14.484696 14.281568 14.630893 0 0 14.529919 14.581672 14.50829 14.367278 0 14.152443 14.005799 0 0 14.675846 14.767564 14.763576 14.573943 14.560153 14.617697 130.9543 130.9543@5.776034 5.776034 0 0 0 13.642278 13.875845 0 14.142028 13.947911 0 14.237508 0 14.648302 14.518469 0 13.59619 0 0 0 14.794923 13.95973 14.81017 0 14.597354 14.189053 13.664114 0 12.144658 178.0855 178.0855@1.2100066 1.2100066 14.769167 14.854674 14.972307 15.084186 15.051421 15.248001 14.764353 14.82997 14.939028 13.888743 14.201434 14.286124 13.940772 13.867375 13.464163 13.5209875 0 12.98014 14.489284 13.807154 14.369529 14.266493 14.041317 13.997886 14.239822 14.238704 14.286775 176.0969 Serotonin 3.3700352 C00780 0 0 0 0 0 0 0 0 0 14.679205 14.642954 13.502831 0 0 0 0 0 0 14.592925 14.060949 13.866892 14.330427 13.477884 13.514344 0 0 0 681.355 C27 H41 N18 O4 nullnullnull 0.9840046 0.9840046 16.313185 15.620392 15.718667 16.341553 16.384615 16.441973 13.812778 14.21576 15.775378 14.17313 16.264204 16.248243 13.864186 13.89879 13.899829 16.007158 14.082315 15.721232 18.11446 17.91114 18.056273 16.818195 16.9315 16.33055 16.721567 16.742981 14.997179 115.0631 115.0631@1.6150082 1.6150082 0 0 0 0 0 0 0 12.882643 0 12.583788 12.61999 11.454299 11.733863 0 0 0 0 0 0 0 0 13.459431 11.948367 11.436711 0 0 0 432.3427 432.3427@1.1690065 1.1690065 13.970825 14.149747 14.134507 14.61471 14.4146185 14.513789 14.249336 13.872771 14.190056 14.129525 14.069533 14.209377 13.968757 13.940406 13.938569 14.121939 14.197601 14.180608 14.39774 14.513789 14.53187 13.781873 14.148794 14.264297 14.386064 14.443721 14.568668 599.2756 8-Hydroxydihydroergotamine 5.4280663 0 0 0 0 0 0 0 0 0 0 16.105356 16.71055 15.267116 16.534424 14.132821 13.05596 15.3373785 14.632711 14.107544 16.069933 15.742335 13.399012 16.82379 16.63954 14.70973 15.629642 13.541339 188.131 188.131@4.2860518 4.2860518 0 16.11882 16.046997 15.621594 0 13.6043215 16.272758 14.77216 16.124887 13.766218 16.404343 0 15.993424 0 0 0 0 0 0 16.494823 0 15.769502 0 15.757703 16.533619 14.301853 15.9146185 841.4864 841.4864@5.9380746 5.9380746 15.20503 15.1577015 15.018591 15.2842455 15.170825 15.134426 15.86317 15.51385 15.516777 15.813105 15.813004 16.119083 15.681979 15.704363 15.686883 15.035659 15.110768 15.133905 15.590616 15.673308 15.8763485 0 15.982949 16.096407 15.669355 15.939465 16.02291 291.1905 291.1905@8.294077 8.294077 15.871617 15.829598 15.714729 15.791901 15.81998 15.724461 16.095089 15.779411 16.033766 16.00165 15.824014 15.522091 15.902374 14.322421 14.228066 15.620506 14.781565 14.623595 15.759238 16.805769 15.715292 15.514344 15.83982 15.030667 15.797762 16.107708 14.941506 122.0478 Niacinamide 1.6000106 C00153 13.363725 13.070791 13.047636 13.427968 13.199673 12.816983 13.407134 13.397541 13.166634 14.801102 14.687595 14.311181 14.1871195 14.06861 14.042857 13.62148 13.519391 13.551348 13.3549385 13.097867 13.165221 14.923559 13.801708 13.755304 13.663446 13.637871 13.580141 342.2884 342.2884@5.354065 5.354065 14.805794 14.829327 14.822123 14.83116 14.801759 14.900819 14.788616 14.631576 14.886982 14.889076 14.724034 14.794568 14.83945 14.846519 14.833236 15.148159 14.899215 14.856571 14.790807 14.7651825 14.738726 15.568194 14.749764 14.651836 14.734392 14.703093 14.750655 285.2666 285.2666@2.3440201 2.3440201 13.471293 13.318685 13.270879 14.079652 14.100087 13.969566 13.941139 13.874694 13.827442 13.871232 13.744413 13.874501 13.432151 13.688251 13.5890665 13.91998 14.091022 13.913824 13.422853 13.807657 13.873252 0 13.732274 13.874021 14.69968 15.013018 14.990192 687.5655 687.5655@0.9650044 0.9650044 14.335948 14.315291 14.395735 0 0 13.492729 13.736825 13.639114 13.884361 14.211509 13.0317 0 14.292465 14.235565 14.15553 14.622337 14.319531 14.479465 14.8008995 14.408463 14.654077 14.100498 14.27547 14.083063 14.2817135 14.584082 14.656983 365.3636 365.3636@1.0780056 1.0780056 12.514467 12.7114525 12.794821 12.585901 12.36304 12.240791 11.956738 11.824959 11.97298 12.511753 12.429667 12.485327 11.85331 11.77025 11.518161 11.448632 0 11.499348 14.840631 14.853602 14.834965 11.647907 11.902376 11.937373 12.515946 12.463013 12.470151 398.2387 398.2387@1.0530051 1.0530051 13.026524 13.174145 13.255914 14.078485 14.0426 14.307129 14.04593 13.788005 14.181929 13.6061735 13.580611 13.726006 13.815583 13.567244 13.503577 0 0 0 13.529919 13.623538 13.631404 12.300352 12.95819 12.96398 14.607735 14.559137 14.671706 711.2024 711.2024@6.3390746 6.3390746 14.504819 14.710107 13.441388 14.611082 14.521478 12.654412 0 0 13.389228 14.36345 14.502955 12.876325 13.774479 11.610102 11.697401 13.324602 11.834075 11.81978 14.587894 14.729355 14.760668 13.803425 14.0819 12.208234 14.506493 14.680249 12.3744955 385.1386 385.1386@2.5600233 2.5600233 16.272028 15.514499 15.009785 15.929698 16.386284 15.22788 16.223795 16.333347 14.887411 15.104966 15.381577 14.923792 14.745569 15.410253 15.438694 15.204381 0 11.367961 14.83536 14.338944 13.973966 0 14.920028 14.18596 14.967272 14.578903 14.579788 90.0471 C7 H6 null 1.131006 1.131006 0 0 0 0 0 0 0 0 0 14.479527 13.935165 13.732803 14.030149 14.208464 13.848231 13.976563 13.707144 12.936638 14.940313 14.631178 14.855744 14.670158 14.039689 14.027215 0 0 0 1002.2586 > limit null 3.3930357 3.3930357 0 0 0 0 0 0 0 0 0 13.992938 14.161605 13.353974 13.728026 13.1631775 13.224756 13.262388 12.491101 12.73619 14.835901 14.948139 15.160227 0 14.113336 13.611831 0 0 0 299.1793 299.1793@2.152017 2.152017 14.374903 13.919515 13.8572035 14.308197 14.400012 13.7997875 14.482114 14.606694 13.80665 14.052993 14.05036 13.931477 13.827343 13.860408 14.003342 13.858273 13.842646 13.774479 13.841073 13.752276 13.769941 14.908956 14.050444 13.974773 14.63753 14.558301 14.260993 561.8376 nullnullnull 6.5310764 6.5310764 15.771077 15.532783 15.297168 15.809114 15.872795 15.282908 15.024187 16.244846 15.387681 16.925867 15.835803 16.431759 16.195717 16.211052 16.203098 15.169142 15.190172 15.156794 16.718906 16.619074 16.690327 15.753139 16.72792 16.819082 15.924487 15.960274 15.910432 114.0317 114.0317@2.512017 2.512017 17.333801 14.991698 0 13.862444 15.422821 0 15.690352 15.759005 0 17.247547 17.300156 15.934889 15.852675 15.31674 15.273577 15.458118 15.322738 15.28616 16.930101 14.8565235 16.243118 16.513943 16.527706 15.767925 14.869835 16.703592 0 152.074 152.074@1.9350237 1.9350237 14.768391 14.137712 0 14.809567 14.971094 0 15.208844 15.521263 14.0774 15.505843 15.331126 0 0 0 0 0 0 0 14.995768 0 0 16.628674 0 13.602003 15.125494 14.893254 0 227.2606 227.2606@3.8670425 3.8670425 0 13.7100525 13.618959 0 0 13.351629 0 0 14.050529 0 0 13.8412695 14.106645 13.866217 13.97737 13.218563 13.317271 13.288001 12.715319 13.577311 13.613329 0 12.876517 13.312741 14.605133 14.66278 14.747144 168.0872 C5 H14 N O5 nullnullnull 8.525074 8.525074 18.003286 17.691525 17.049528 17.83972 18.079256 16.272793 17.873552 17.815233 16.815508 16.824585 17.416286 15.930021 16.96645 12.764458 12.294333 16.701523 14.328114 13.941322 17.348848 17.425568 17.490616 16.663822 17.260414 14.722754 17.238964 17.610304 14.062889 958.9584 958.9584@5.6930676 5.6930676 0 14.4456625 15.346028 13.462119 13.13266 15.259413 0 0 15.211585 0 13.730151 15.27696 15.347033 15.477664 15.315822 15.585578 15.596626 15.605219 13.214927 13.927592 14.793806 0 14.905105 15.365947 13.665892 13.7388315 15.483847 153.1147 Pseudopelletierine 1.2190067 C10865 12.479527 12.542549 12.521355 11.975848 11.916999 12.1130905 13.0568075 12.996297 13.3141575 13.103452 13.055621 13.447859 13.932584 13.999295 13.968216 14.216822 15.024967 14.707898 13.745254 13.861088 13.889218 12.848428 13.520373 13.4534 14.687102 14.718961 14.74273 137.0524 137.0524@6.529076 6.529076 14.076816 14.649481 15.076148 14.237433 14.898081 0 14.31437 14.803778 14.727549 14.713172 14.800193 0 14.901291 14.056384 14.071211 0 13.97558 12.813581 14.492041 15.0521 15.215685 14.65994 14.996871 14.293544 14.722274 14.595199 14.576248 851.8484 > limit nullnullnull 5.510072 5.510072 13.994266 12.712097 12.0168085 13.857495 14.198906 0 14.2089205 14.514343 12.096386 13.844999 13.920353 11.629356 0 0 0 0 0 0 13.676288 13.020285 12.374768 14.6033945 12.423116 11.385323 13.346652 12.785862 0 427.2419 Fortimicin A 3.0520306 C17708 11.892922 13.691417 13.709621 11.649256 11.946907 13.880062 12.254734 12.2285185 13.801304 12.503825 12.39607 14.515884 13.767046 13.846372 14.0539255 12.982458 13.007728 13.088126 14.159871 13.853797 14.66811 13.726111 14.423772 14.634868 12.646559 13.899829 13.961903 415.2411 C19 Sphingosine-1-phosphate 2.1950178 14.408727 14.465567 14.419236 14.669661 14.625594 14.5919895 14.642898 14.631803 14.580671 14.164985 14.204647 14.199596 13.63481 13.625481 13.491979 12.990812 12.945078 12.879775 13.627648 13.623997 13.67893 13.81948 13.893112 13.881495 14.203196 14.251925 14.198829 449.3695 C23 H53 N4 S2 1.1010054 13.735451 13.935165 13.830613 14.678655 14.621938 14.714675 13.998856 14.00176 14.108442 12.764872 12.657095 12.703255 12.550025 12.606174 12.5216 12.666447 12.870557 12.78402 12.832099 13.0389185 12.963257 12.471167 12.788311 12.947089 13.036174 12.973877 13.13587 683.1956 Spectinomycin adenylate 0.9700045 C03580 18.66122 18.749292 18.81215 18.09791 18.017004 18.164387 18.435112 18.346199 18.531034 17.851273 17.711935 17.737843 18.452896 18.517813 18.525082 18.19866 18.054838 18.152967 18.124495 18.539476 18.358124 16.214128 16.471151 16.490273 16.639566 16.628218 16.692968 487.3491 487.3491@1.1960063 1.1960063 0 0 0 12.816383 12.67992 12.874212 12.829921 12.484823 12.341241 12.877858 14.757599 14.823667 12.889884 12.358651 12.968487 0 12.22581 11.675957 12.93406 14.039262 13.200286 13.387882 12.172427 12.142107 0 0 0 534.2473 534.2473@1.0990056 1.0990056 14.692125 14.615745 14.8074045 14.901433 14.801405 14.838514 14.526072 14.667556 14.495916 14.127832 14.012014 14.073388 14.578077 14.285041 14.686391 14.994352 14.92198 14.885457 14.602989 14.191908 14.367483 14.532782 14.507299 14.649705 14.386468 14.24362 14.410981 285.2665 285.2665@2.6830246 2.6830246 12.682994 13.006501 13.092922 13.485955 13.763213 13.712635 13.510764 13.241835 13.486709 13.211585 13.138112 13.456996 13.355764 12.914572 13.069618 13.682007 15.4121065 15.313131 13.282509 13.408463 13.550507 13.3549385 13.570449 13.604206 14.383704 14.57193 14.460455 72.0583 72.0583@1.1930051 1.1930051 0 13.530406 13.54436 12.93958 0 13.1347475 14.348245 14.319743 14.269273 13.854186 14.214699 14.328255 14.636909 14.581495 14.676673 13.810169 14.214699 14.052822 13.893397 14.037718 13.904634 0 12.790552 12.992585 14.81958 14.884075 14.936591 531.1883 Phaseolotoxin 5.84307 C08440 14.069617 13.4922285 13.150699 14.034197 14.280263 12.991168 14.262168 14.502398 13.256504 13.727283 13.687813 12.684529 12.534304 12.238107 12.328114 12.24377 12.030666 12.170864 13.625138 13.304351 13.044224 14.3555565 13.063564 12.5919895 13.578373 13.395802 12.908017 129.1516 129.1516@4.2260485 4.2260485 17.589666 17.767395 16.984674 17.406736 17.417547 16.99039 17.587234 17.283043 16.16367 17.101986 16.953844 16.578018 16.45047 16.193102 16.504122 15.652593 14.408064 16.110668 15.048146 17.23449 14.507856 17.425749 13.727069 14.698161 16.537931 16.619675 16.927326 336.1022 336.1022@6.772079 6.772079 16.815496 16.773396 16.34447 16.791225 16.616047 16.165104 16.601654 16.586899 16.208006 15.350904 16.307379 15.976631 16.321487 15.08854 15.044352 16.350904 15.393023 15.221323 15.602061 15.488311 16.777872 0 16.247261 15.828237 16.892448 16.829897 15.80909 282.1786 282.1786@2.8130267 2.8130267 13.063058 0 12.564864 13.68036 12.748194 0 13.033423 0 12.091105 0 0 13.4055395 0 0 18.006195 0 18.246939 18.302896 0 0 0 0 0 14.360985 0 0 14.803021 715.4265 715.4265@7.582079 7.582079 0 0 13.573528 0 0 0 0 0 0 15.568372 14.278884 0 0 0 0 0 0 0 15.353733 0 15.1437025 16.010702 0 14.062889 0 0 0 82.0781 82.0781@4.614056 4.614056 0 13.418511 12.354525 0 0 13.275543 0 0 13.468879 0 13.818283 12.971185 13.322209 12.943431 13.758744 12.535519 12.582613 11.891783 12.701956 13.867954 12.9311075 0 11.719389 13.228518 13.701739 13.743677 13.909237 549.1627 549.1627@5.796078 5.796078 0 0 0 0 0 0 0 0 0 0 0 11.871521 0 0 0 0 0 0 0 0 0 14.678544 0 11.659996 0 0 0 344.2918 344.2918@1.0620053 1.0620053 13.8204775 14.004484 13.968038 13.968666 13.889218 13.887602 13.880445 13.74515 13.866119 14.090857 14.132981 14.187739 13.917746 13.746514 13.797966 14.193449 14.231296 14.302354 11.995767 11.982281 12.02514 13.915039 14.154581 14.228668 14.183325 14.378227 14.135228 378.1133 His-Thr-OH 5.84307 13.544964 12.965784 12.489848 13.609179 13.485201 12.416005 13.570211 13.818781 12.539159 13.316281 13.064911 12.06609 12.095068 11.871521 11.780129 11.587309 11.602699 11.741045 13.239449 12.993292 12.42259 14.528759 12.482807 12.038576 13.299923 12.792587 12.2179575 370.2057 370.2057@8.327076 8.327076 17.693676 17.34525 16.772842 17.59915 17.733294 16.20543 18.15716 18.391806 16.93851 0 0 15.770303 16.863811 13.671872 13.34263 0 14.381341 13.948915 15.7728815 16.084476 16.2891 0 16.700968 14.636285 17.759796 17.667479 14.583435 510.1597 510.1597@1.0120047 1.0120047 11.656871 11.850968 11.832495 12.704121 12.847057 12.898789 11.8009 11.667999 11.811375 14.692125 14.725579 14.718479 14.317059 14.282002 14.282075 14.026005 13.823367 13.922028 0 0 0 13.655866 13.94343 14.0473795 13.291459 13.350111 13.381138 340.1734 340.1734@3.4390364 3.4390364 13.22204 12.58637 12.157662 13.431237 13.602931 11.954196 14.137472 14.373612 12.594558 14.233844 14.147443 13.245256 12.755722 12.69218 12.665337 12.025485 11.809366 12.0168085 13.838317 13.430452 13.258714 15.081567 13.399679 13.169925 13.74252 13.345129 12.6941395 1002.2649 > limit null 4.30505 4.30505 0 0 0 0 0 0 0 0 0 14.618156 13.724728 13.180221 12.888743 12.808562 12.844117 12.437492 12.261802 12.463269 14.779821 14.599854 14.263343 14.763265 13.519022 13.227766 11.6821165 0 0 174.1122 174.1122@6.4200816 6.4200816 0 15.406005 13.426003 14.038576 14.495231 13.879966 0 15.3764305 14.57418 13.99912 14.83457 13.532964 12.731107 0 0 0 0 0 0 14.459495 14.14027 0 14.531747 12.467606 13.705524 12.138592 12.503081 201.1727 11-amino-undecanoic acid 5.0610623 C19325 0 0 0 0 0 0 0 0 0 13.201051 13.297775 12.845685 12.852724 12.647684 12.725153 11.829326 11.895197 0 13.657989 13.520004 13.264735 0 13.30777 13.3130245 13.001056 12.976385 12.736612 848.342 > limit nullnullnull 1.1030058 1.1030058 14.529613 14.706011 14.7000065 13.845881 13.780129 13.933783 13.522826 13.419828 13.566649 13.0868 13.017157 13.116994 13.645884 13.729834 13.733757 13.86863 13.800798 13.857397 0 0 0 12.300638 12.748403 12.939213 12.617927 12.800495 12.779719 715.9229 715.9229@7.325079 7.325079 0 0 0 14.442749 15.114352 0 15.669578 15.723127 0 16.396856 16.427067 16.145018 14.9706 14.197908 15.471421 0 0 0 16.104845 15.960862 16.014086 15.917465 16.036774 16.054499 0 0 15.357071 413.074 413.074@6.3780756 6.3780756 14.1791315 14.192756 13.663002 14.104762 14.29153 13.934705 14.228668 14.27845 13.927222 13.9501915 14.083979 13.619074 13.67816 0 0 13.598168 12.480537 12.16302 13.983261 14.048572 14.061708 14.557763 13.28019 12.723873 13.780129 14.330216 12.6341305 549.1558 549.1558@5.8520703 5.8520703 13.430976 12.507547 12.17742 13.130569 13.9033165 12.007028 14.0168085 14.156478 12.244958 0 14.261874 12.523807 12.5216 12.275542 0 12.074811 12.190133 11.862637 13.8292265 13.325165 13.34374 0 13.311605 12.578844 12.7052 12.777256 11.965424 766.4749 766.4749@1.1110055 1.1110055 14.185185 14.279538 14.352112 14.110238 14.096221 14.1147175 14.260699 14.044478 14.265982 13.9924965 13.891593 14.143145 14.381745 14.389699 14.458214 14.593508 14.554289 14.520619 11.49085 11.568431 11.510764 13.639906 13.727921 14.198444 14.333156 14.443656 14.471866 219.1105 219.1105@2.4030216 2.4030216 13.199825 0 12.407799 13.173522 13.453914 12.527233 13.514344 13.733228 12.674192 13.843529 13.974773 13.246444 13.021326 12.901055 12.966325 12.636397 12.489848 12.571041 13.565935 13.260331 13.0512085 14.6246805 13.312033 13.020806 13.808562 13.719497 13.304779 822.3703 > limit nullnullnull 1.1030058 :5 1.1030058 14.384987 14.475923 14.55279 14.257904 14.152443 14.334483 14.167731 14.039262 14.186192 13.559378 13.393391 13.615055 14.228594 14.245998 14.26114 14.55267 14.434954 14.44676 11.329796 11.30321 11.474213 13.660998 13.789125 14.214091 13.851164 13.894155 13.951831 581.2647 581.2647@8.637073 8.637073 0 0 14.730629 0 0 0 0 0 0 0 0 14.905857 12.182705 14.158926 0 0 14.927963 13.902563 0 0 0 0 13.730788 16.151392 0 0 14.737775 257.2712 257.2712@3.9050434 3.9050434 0 12.5068035 12.307201 13.210976 12.895007 13.594208 0 0 12.802919 0 0 12.576721 12.867085 12.8403845 12.975847 14.4214735 14.458663 14.46199 12.34485 12.43593 12.50829 0 12.374768 12.424428 13.17274 13.24585 13.155134 933.63 933.63@0.9630049 0.9630049 13.360161 13.193063 13.316988 14.578136 14.253183 14.516746 12.181152 12.107544 12.21523 13.741467 13.474973 13.232421 0 0 0 13.317696 13.078818 13.404078 14.021674 13.463908 14.044651 14.151254 14.338319 14.480033 12.849796 12.994352 12.880732 193.08 C10 H11 N O3 3.167032 0 0 0 0 0 0 0 0 0 16.80292 16.936016 18.11098 17.764471 17.129433 17.00264 16.920422 16.521418 16.460838 17.063353 17.41706 17.564693 16.024231 17.95845 17.567554 0 0 14.596714 502.2987 C21 H40 N7 O7 4.5540533 13.014718 12.739359 12.483313 12.968847 12.880732 12.689561 13.344573 13.359063 12.857203 13.835261 13.674853 13.5741205 13.024274 13.096056 13.07029 12.459687 12.323899 12.378023 13.696968 13.627648 13.666001 14.3926525 13.6769495 13.519022 13.598168 13.556148 13.366459 328.1799 328.1799@5.1420636 5.1420636 11.708653 11.435149 0 11.895953 11.754052 11.592924 12.146569 12.2179575 11.800496 12.771696 12.7473545 12.445533 12.149747 12.373408 12.109831 11.390169 11.638436 11.43567 12.662223 12.540371 12.572938 13.405807 12.654412 12.56415 12.559137 12.533329 12.423116 280.1312 280.1312@1.0940055 1.0940055 14.232046 14.226412 14.353284 14.34277 14.312173 14.364956 14.393659 14.303209 14.416732 13.706928 13.737247 13.849894 14.192216 14.190519 14.162076 14.385324 14.317343 14.403678 13.352595 13.336088 13.352044 13.944437 14.431954 14.457893 14.314087 14.262389 14.398209 546.3249 C22 H38 N14 O3 4.780057 12.7603035 12.596422 12.371232 13.022715 12.87575 12.456354 13.021326 13.136831 13.012624 13.746095 13.734816 13.633563 13.054265 13.068947 12.981031 12.389093 12.375039 12.27263 13.671321 13.713816 13.557105 14.41171 13.7388315 13.535275 13.567838 13.471675 13.350248 85.0893 85.0893@1.0650057 1.0650057 0 0 12.190443 12.644082 12.919981 12.543274 11.603163 12.034455 13.357964 12.413363 13.309476 12.820578 13.354662 14.672259 13.057992 12.06002 11.980853 11.995061 13.573647 12.556984 12.399278 11.697401 13.259155 12.040632 12.99612 12.304921 13.122342 340.1885 340.1885@1.143006 1.143006 14.060696 14.197831 14.157268 14.29584 14.286702 14.3096895 13.726111 13.68036 13.781053 13.614825 13.623424 13.816683 12.59549 12.527721 12.303781 14.090361 13.983885 13.94343 0 0 0 13.059513 13.601539 13.43515 13.679041 13.620106 13.731955 603.3477 603.3477@3.8870435 3.8870435 13.431237 13.196755 12.944895 13.432672 13.488719 13.092262 13.760097 13.680689 13.394463 14.648189 13.755304 14.581965 13.757598 13.649593 13.864862 12.257682 12.513481 12.349558 14.617583 13.80655 14.520005 14.79918 14.549123 14.498101 13.722808 13.6151705 13.627534 418.3078 (24R)-1?,24-dihydroxy-22-oxavitamin D3 / (24R)-1?,24-dihydroxy-22-oxacholecalciferol 0.9920049 12.70174 13.00088 12.898034 13.103616 13.5799055 13.560692 12.732591 12.285979 12.427312 13.656425 13.097538 13.19691 13.215987 13.737458 13.626164 13.627305 13.876229 13.567005 13.319955 12.9939995 13.126543 13.634471 14.307201 13.987353 13.776124 13.627534 13.514961 339.2055 339.2055@1.7740126 1.7740126 13.603046 13.14083 12.68978 13.48696 13.700332 12.555068 14.024706 14.139312 13.198752 13.51311 13.481295 13.046953 12.92147 12.809567 13.250446 12.615859 12.636397 12.747983 0 0 0 14.553928 13.065753 12.828532 13.852725 13.568194 12.970106 260.1054 Peucenin 1.4840093 13.646446 13.4534 13.238106 12.888172 12.867085 12.384513 13.9335985 14.128881 13.498973 13.333295 13.412835 12.933507 13.116019 13.018722 13.22068 13.199518 13.400212 13.296056 13.791264 13.727921 13.60061 14.564567 13.8009 13.442165 14.431106 14.406205 14.213029 312.2655 312.2655@1.0640053 1.0640053 14.6406975 14.623024 14.588656 14.47472 14.467478 14.550987 14.444626 14.355282 14.440156 14.432216 14.405275 14.566292 14.573411 14.564864 14.449408 14.651163 14.714138 14.696914 12.068107 12.033422 12.020286 14.3126 14.544905 14.631178 14.545327 14.409524 14.473706 599.2764 8-Hydroxydihydroergotamine null 5.735069 5.735069 0 0 0 0 0 0 0 0 0 0 12.331476 13.67871 12.077817 13.934796 12.878434 12.66977 13.646334 13.071127 11.82257 12.983884 13.104107 0 13.647459 14.310258 12.774787 13.348452 12.848819 686.207 C23 H28 N17 O7 S 6.133073 0 0 0 0 0 0 0 0 0 14.413363 14.305136 12.425478 12.317695 11.748193 11.798877 11.622968 11.507299 11.555548 14.186114 13.6581 13.314866 14.770715 12.891404 11.830911 0 0 0 320.1836 C14 H22 N7 O2 1.2510068 13.934152 14.044223 13.95565 14.48161 14.426854 14.518222 13.884075 13.893775 13.794822 13.243769 13.282944 13.432412 12.159555 12.191985 12.3888235 13.25989 13.146568 13.223549 14.093747 14.1714115 14.134828 13.551348 13.873445 14.035142 14.250076 14.403412 14.158295 306.0191 306.0191@2.8450272 2.8450272 0 0 0 0 0 0 0 0 0 0 0 0 0 14.671043 14.626622 15.623482 14.796445 14.793045 0 0 0 0 0 14.698596 0 0 14.608891 541.3283 541.3283@7.7250805 7.7250805 13.163807 0 0 13.980408 0 0 14.648302 13.851652 13.870269 15.099717 15.204534 14.9988985 14.565518 12.783612 14.526744 11.794822 14.076816 14.039091 14.894628 14.789024 14.79157 0 14.890501 14.984329 14.668275 14.70358 14.443786 352.0834 N4-Acetylsulfadoxine 3.4240367 0 0 0 0 0 0 0 0 0 13.345683 13.79604 14.717247 14.566708 14.578785 14.598925 14.47548 14.311464 14.423379 14.00088 14.929213 14.99316 0 15.0060625 14.681952 0 0 12.811776 180.1507 3Z,6Z,8E-Dodecatrien-1-ol 1.1840063 13.19998 13.487715 13.350248 13.279901 13.367414 13.571515 13.351906 13.603973 13.639227 13.74515 13.793197 13.987353 13.644982 13.791773 13.653405 14.149905 14.199672 14.134105 13.615514 13.772521 13.568431 13.46926 13.804232 13.927036 13.709621 13.94224 13.794822 368.0889 368.0889@5.9990716 5.9990716 13.164122 13.442554 12.863024 12.797053 13.207929 12.757807 13.79472 13.406737 12.763212 0 0 12.315998 0 12.503825 12.442944 12.608254 12.395534 12.465821 0 12.55267 12.482304 14.508413 0 12.351768 13.582966 13.263416 11.819381 511.9778 C18 H10 N O15 S 7.522063 14.185572 13.334273 0 0 0 0 14.108279 13.532599 0 15.371164 15.46665 14.344366 14.826747 14.809517 14.112032 0 13.853504 13.606752 13.954832 15.09222 15.248372 14.194295 15.231597 13.652284 14.764302 14.834274 14.084393 381.1714 Leu Cys Phe 2.972029 0 0 0 0 0 0 0 0 0 0 0 15.024361 13.608947 13.636398 14.10378 13.153869 14.275906 14.271098 0 0 14.032475 0 13.067266 14.214168 0 0 0 641.593 641.593@1.0420051 1.0420051 14.571101 14.489284 14.526865 13.851457 13.928981 13.885124 12.902564 12.788718 12.829921 14.181929 13.998414 13.817683 12.682994 12.516439 12.553869 13.899829 13.610794 13.696207 13.147523 12.909518 13.05172 13.917932 13.829326 13.756868 12.869979 12.888554 12.877858 414.2467 C17 H32 N7 O5 3.9320436 13.346375 13.682227 13.49035 13.538067 13.500967 13.640358 13.620792 13.722167 13.884075 13.88054 13.995325 14.168673 13.848917 13.812579 13.805945 13.416402 13.405009 13.365912 13.880253 14.041317 14.137072 13.835557 14.3379 14.140031 14.378837 14.417457 14.35707 973.8054 973.8054@5.5090723 5.5090723 14.176563 13.394195 12.869979 14.094985 14.295339 12.458663 14.320308 14.407666 12.894628 14.118859 14.148476 12.420224 12.476998 12.001057 0 12.178354 11.865347 0 14.092674 13.535884 13.15054 14.144897 13.14402 12.386401 13.72909 13.40833 12.298923 382.167 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid 1.54601 C03033 0 0 0 0 0 0 0 0 0 14.272192 14.297059 14.3435335 14.049849 14.020199 14.204036 14.153156 14.231222 14.222795 13.255177 13.0568075 13.3175535 12.916066 13.8454895 13.746409 0 0 0 309.2187 309.2187@1.0860056 1.0860056 14.923002 14.94718 14.97078 14.957964 14.869305 15.023149 0 14.881592 14.942607 14.160581 14.065668 14.089285 14.06903 13.912046 13.861088 14.182549 14.316212 14.166084 0 0 0 14.231071 14.374971 14.290162 14.128881 14.084725 14.048061 192.1357 192.1357@1.2850072 1.2850072 14.021068 13.993734 13.933137 13.855452 13.899357 13.969566 14.0633955 13.995061 14.127832 13.982905 14.215684 14.298277 13.99815 14.009566 14.044907 14.23017 14.537461 14.361396 13.796242 14.062889 14.006414 13.997179 14.141069 14.107708 14.28077 14.354938 14.393257 330.1011 C20 H14 N2 O3 3.3880355 0 0 0 0 0 0 0 0 0 19.912865 20.033869 18.097025 17.96645 17.62306 17.63382 17.495441 17.231867 17.226639 20.13282 20.048267 19.943314 14.863799 18.762064 18.05993 16.507175 16.872868 14.265541 958.9584 958.9584@6.627372 6.627372 14.21356 14.492478 14.181618 14.033594 13.565341 13.884551 13.84921 13.096222 13.767771 12.802314 12.428098 13.298349 13.425478 14.220907 14.268176 13.3841095 0 14.3592005 12.937005 12.864186 12.564388 0 12.836247 13.667001 13.879392 14.510146 13.215533 366.1242 C23 H16 N3 O2 2.887028 0 0 0 0 0 0 0 0 0 0 0 14.234669 14.274379 14.280844 14.286413 14.375108 14.044138 13.989573 0 0 0 0 0 14.036087 0 0 0 380.2899 380.2899@1.136006 1.136006 16.461687 16.64552 16.342926 16.597748 16.677898 16.692928 16.829166 0 17.0081 0 0 0 0 0 0 15.690434 16.534943 16.552368 0 0 0 16.412834 16.898483 16.353922 14.347068 0 0 525.33 525.33@3.4560366 3.4560366 14.171645 14.62947 14.294118 14.278594 14.54158 14.256947 14.031271 13.903788 14.452691 13.188898 13.504696 13.292609 12.9353485 12.907829 12.887411 12.832297 12.751334 12.5589 12.9091425 13.196295 0 12.812578 13.470786 13.22204 14.410119 14.150858 14.14418 507.0517 alpha,beta-Dihydroxyethyl-TPP 6.5540776 C13378 13.569382 13.616549 14.365775 13.366459 14.230996 13.965784 13.8087635 14.226412 14.28316 0 0 11.928148 12.028943 11.350939 11.309477 11.732168 12.169298 11.851749 0 0 0 0 11.536733 11.814582 0 12.968126 13.141788 286.051 Sulfamerazine 6.3750854 14.062889 13.784839 12.734498 14.023321 14.2063265 13.038061 14.189438 14.35011 12.713601 13.833186 13.980675 0 12.209148 0 0 0 0 0 13.696533 13.747249 13.528088 14.522827 12.847057 11.913263 13.487965 13.584962 0 132.0784 132.0784@1.6160108 1.6160108 13.657989 13.505191 13.356176 13.597937 14.279175 13.785249 14.102057 14.080069 13.979515 13.401013 14.227841 13.81318 13.348866 13.235566 13.959006 13.468879 13.456226 13.607562 13.267957 13.635378 13.127833 13.693922 13.34499 14.369326 14.413892 14.285257 13.748193 382.1085 382.1085@2.776026 2.776026 17.221983 14.59968 19.245426 17.123201 17.222673 18.72455 16.618988 17.080692 19.40485 16.52937 17.482351 18.402054 19.19022 18.36934 17.96696 18.87841 18.58049 18.5699 0 16.802011 16.932365 16.337116 19.436975 18.31418 16.503733 16.586239 17.728292 644.4559 644.4559@4.7710567 4.7710567 14.754209 14.713225 14.815934 14.7691145 14.749817 14.840434 14.702768 14.764819 14.814882 14.723767 14.765546 14.7726755 14.779155 14.782077 14.794568 14.900065 14.873348 14.747563 14.674192 14.870028 14.817933 14.522888 14.821526 14.7904 14.718694 14.777718 14.7564 604.0649 C19 H18 N5 O18 6.5520887 13.104107 12.999295 14.305136 12.975847 13.958734 13.87527 13.473071 13.896333 14.100662 0 0 11.657765 11.557464 0 0 0 11.658212 11.585432 0 0 0 0 0 11.349834 0 12.54424 12.893681 752.4714 752.4714@1.1070056 1.1070056 14.452177 14.526377 14.476049 14.589886 14.318401 14.557045 14.385593 14.313237 14.315363 14.062889 13.965154 14.0168085 14.195373 14.283305 14.17781 14.577784 14.455006 14.458534 12.497602 0 12.589651 14.3223505 14.601191 14.588128 14.173677 14.286124 14.33978 541.1873 C27 H31 N3 O7 S 3.2840335 0 0 0 0 0 0 0 0 0 14.448892 14.520803 12.157346 12.590821 11.686501 11.63753 11.603163 0 0 14.302068 14.351146 14.112195 0 13.298206 11.41257 0 0 0 162.1254 162.1254@1.1630063 1.1630063 12.6197605 12.719388 12.747563 12.7473545 12.793806 12.382084 13.772727 13.692616 13.598401 12.628901 13.166947 13.204723 13.925555 14.032219 14.050103 12.958915 13.5894165 13.300925 12.634811 12.857398 12.887411 0 11.689562 12.23332 14.533025 14.451405 14.531137 958.9587 958.9587@7.1922646 7.1922646 0 13.111788 13.751126 0 0 13.934428 0 0 14.006763 0 0 14.144978 0 0 0 0 15.051634 0 0 0 0 0 13.100169 14.938109 0 0 0 668.3247 14-Deacetylnudicauline nullnullnull 1.0120047 :6 1.0120047 C08673 21.901865 21.990013 22.039108 21.697172 21.66354 21.809402 22.110672 22.041502 22.218296 21.65971 21.621197 21.700428 22.429037 22.425575 22.434181 22.171589 22.137754 22.160591 16.596539 16.678242 16.638252 21.181854 21.519957 21.535954 21.7306 21.77063 21.788961 672.4163 672.4163@1.0200051 1.0200051 12.616549 12.703255 0 14.257314 14.376803 14.341866 0 11.379378 11.63481 13.287568 13.344435 13.3685055 0 0 0 13.432412 13.368779 13.196449 0 0 0 13.728877 14.177965 14.210595 12.919422 13.073472 0 60.0228 60.0228@2.7280254 2.7280254 18.205908 0 16.90742 0 18.25514 0 18.260042 18.393257 0 0 0 0 0 0 16.082565 0 0 0 0 0 0 0 0 16.566128 0 0 16.4986 418.2327 418.2327@1.1400057 1.1400057 14.546412 14.664725 14.640527 15.383501 15.030926 15.197371 14.698868 14.882357 14.819481 14.471357 14.485767 14.530162 16.08599 12.944345 15.773861 14.593858 14.044565 14.576603 0 0 0 13.37504 13.837825 14.019591 15.040976 15.614336 15.394564 603.3462 603.3462@4.5370536:2 4.5370536 16.844791 16.668095 16.571115 16.951523 16.959808 16.696981 17.30461 17.354887 16.895658 17.98557 17.991245 17.887796 17.15456 17.021858 17.17231 16.104721 16.141829 16.120987 17.922647 17.81724 17.705389 18.224981 17.78829 17.76887 17.10833 17.101843 17.064573 296.0829 296.0829@5.901071 5.901071 13.310897 12.8241625 12.44061 13.412835 13.4338455 12.350387 13.594791 13.880731 12.681458 13.531869 13.474846 12.600842 12.697619 12.2946205 12.429929 12.621593 12.602467 12.500344 13.291459 13.006677 12.829921 14.324743 12.979961 12.515206 13.577547 13.40208 12.737669 99.1046 99.1046@5.0080643 5.0080643 13.076148 12.742309 13.261654 14.194603 14.5604515 13.84784 13.315999 0 14.532234 13.252073 13.294909 12.928147 0 12.227316 12.401413 13.25724 13.469133 13.512 13.60733 12.174926 12.523317 13.275543 12.5265 12.537461 13.709407 13.817484 13.765389 756.3428 756.3428@0.9870046 0.9870046 15.206594 14.939441 14.876901 15.235116 15.500094 15.211052 15.305349 15.177615 15.102796 14.9514675 15.001628 15.003737 14.859922 15.236201 15.168241 15.067686 15.212687 14.863073 16.264936 16.206995 16.181269 15.0872555 15.225395 15.382015 14.468178 15.515608 15.556476 497.3033 C14 H37 N14 O6 7.4320693 0 0 0 12.833681 0 0 14.517177 13.219774 13.784737 15.249521 15.336611 15.426428 14.7360325 14.799788 14.30071 0 13.754679 13.696751 15.122665 15.0561285 15.195564 15.236799 15.215229 15.35975 14.653405 14.702605 14.795684 311.3547 311.3547@3.8330424 3.8330424 0 14.012712 12.855063 12.260331 0 15.879535 0 0 13.014369 0 0 15.940061 13.486081 13.834569 12.563911 14.982861 14.48161 14.657822 13.737776 13.02756 12.668884 0 14.551708 13.957828 13.374224 13.015937 13.813381 982.248 982.248@0.9620018 0.9620018 0 12.002462 11.482304 11.552189 0 11.559378 0 0 0 11.62388 15.007641 15.348278 11.957102 11.987618 12.844509 0 13.634017 12.559616 13.132982 15.16879 14.471484 12.080483 11.655084 12.061708 0 0 0 427.2419 Fortimicin A nullnullnull 3.5130372 3.5130372 C17708 13.875365 13.469515 13.225058 13.968396 14.048742 13.4751005 14.186888 14.1090145 13.525765 13.874117 13.960364 13.639567 13.454171 13.294333 13.200592 12.890075 12.874982 12.839598 13.885221 13.706064 13.795026 14.36557 13.726431 13.619532 14.142825 14.069114 13.969296 336.1472 Cyclopiazonic Acid 1.1110055 C03032 0 0 0 0 0 0 0 0 0 13.518898 14.255618 14.269857 13.426788 13.585901 13.825655 13.24674 13.536855 13.628103 13.474087 13.937833 14.216595 13.2179575 13.573528 13.803425 0 0 0 1071.2943 1071.2943@0.9600059 0.9600059 11.409391 0 0 0 0 0 11.292321 0 0 0 0 0 0 0 0 0 12.726431 0 0 0 0 0 0 11.768184 0 0 0 749.3989 749.3989@1.0860056 1.0860056 0 0 13.50668 13.052908 13.086137 12.863024 12.913263 12.951102 12.830515 13.014892 13.15703 13.199518 13.097044 12.899547 13.045076 12.114393 12.405673 13.778899 13.421538 13.236611 13.415742 12.667334 12.632086 12.816184 14.377889 14.464865 14.36516 322.135 322.135@3.1240315 3.1240315 0 0 0 0 0 0 0 0 0 0 0 13.909987 0 0 0 13.782691 13.446696 13.495855 0 12.317412 12.949097 0 14.110891 13.436451 0 0 0 135.1047 135.1047@2.6280234 2.6280234 14.013323 0 15.532904 14.363314 16.743269 15.820079 16.93437 14.668941 11.966506 16.640724 0 15.701387 15.967497 14.554528 13.513604 14.718159 14.516069 15.14939 13.29663 15.246183 0 0 0 16.222626 0 0 16.421606 88.0529 88.0529@3.1910353 3.1910353 13.379378 13.654635 15.748166 15.48019 0 12.23062 0 0 13.224756 12.874212 13.746095 13.976027 0 12.698921 13.763316 13.601887 0 12.424166 0 13.671209 12.711667 12.276707 13.323054 13.162391 13.929258 13.428491 13.695772 246.1264 246.1264@2.152017 2.152017 13.570923 13.142586 13.141947 13.580965 13.636171 13.11032 13.641375 13.743677 13.24941 13.251631 13.427574 13.420618 13.273212 13.23002 13.259743 13.2488165 13.167261 13.154819 13.099676 13.102139 12.943797 14.283378 13.472818 13.231971 13.874501 13.770663 13.686501 288.0164 C7 H12 O10 S 1.2890079 14.277723 14.438726 14.479213 12.751125 12.713816 12.8229685 13.15782 13.101648 13.287135 12.309477 12.357827 12.519637 13.701415 13.726644 13.6656685 13.345683 13.355214 12.812377 0 0 0 12.415213 12.616089 12.565578 11.549786 0 0 454.2408 454.2408@3.4240367 3.4240367 15.734947 15.641375 15.430747 15.72526 15.796521 15.556087 16.14115 16.164022 14.972889 16.740795 16.73238 15.626536 14.918304 14.997313 15.052737 14.904729 14.905293 14.922027 16.657515 16.6071 15.419466 14.720565 15.52763 15.505564 15.889242 14.926296 14.82893 652.3305 652.3305@4.798056 4.798056 12.113417 11.889884 11.757807 12.284246 12.14083 11.771901 12.322773 12.4625025 11.845098 13.377617 13.193063 13.017157 12.285979 12.399011 12.369326 0 0 0 13.278739 13.194296 13.118292 14.044736 13.012799 12.955649 12.510764 12.401413 12.125091 425.262 Istamycin C 1.4490087 C17995 13.5068035 13.530163 13.662558 14.170473 14.182472 14.1164255 13.336228 13.27467 13.337065 13.243025 13.215685 13.222644 11.706496 11.831703 11.924442 13.028424 13.0235815 13.110484 13.925183 14.110321 14.133864 13.644194 13.857495 13.882834 13.890074 13.87075 13.949188 237.0374 sn-glycero-3-Phosphoethanolamine 3.169033 C01233 0 0 0 0 0 0 0 0 0 0 0 14.313309 13.938662 14.233396 14.210062 13.725473 13.905199 13.959911 0 0 0 0 13.647233 14.399078 0 0 0 905.2501 905.2501@0.99600476 0.99600476 13.42561 13.511876 13.581083 13.161447 13.645095 13.243917 13.040803 12.84235 13.005098 13.177887 13.179754 13.141149 13.226714 13.190596 13.189979 12.932584 12.880732 12.843136 13.72334 14.557464 14.083563 13.224152 12.659103 12.901433 12.847253 12.757807 12.499098 365.1002 Amoxicillin 1.467007 C06827 14.364341 14.333296 14.298923 12.232422 0 12.083812 13.130089 13.156874 13.080817 12.587074 12.604785 12.69588 14.164593 14.205793 14.201511 13.86438 13.772727 13.891878 0 0 0 13.753948 13.62411 13.769321 0 0 0 186.0501 186.0501@5.883071 5.883071 13.790247 12.836839 12.101647 13.543878 13.771901 11.894439 14.065752 14.251483 12.520619 13.856912 13.814982 12.099019 12.403811 11.704335 11.845098 12.217654 12.007729 11.975131 13.6775 13.224605 12.814583 14.082066 12.727708 11.710806 13.981389 13.6612215 11.965424 378.0599 Ala-Phe4Cl-OH null 6.569077 6.569077 0 0 0 0 0 0 0 0 0 13.747145 14.128718 13.270149 14.076398 13.958099 13.939763 14.452498 14.065752 14.022887 13.918677 13.95964 14.744204 14.115612 14.643856 14.082399 13.614825 13.421802 0 517.1217 Oxotolrestat glucuronide 5.858073 13.42993 12.712742 12.341519 13.279176 13.709084 12.112765 13.81988 14.038834 12.553869 13.0869665 13.247038 11.859923 11.750288 11.404609 0 11.369052 0 0 13.028079 12.683433 12.413628 13.433064 12.405673 11.757807 12.812779 12.742309 12.00808 680.4864 680.4864@4.827058 4.827058 16.270313 16.2692 16.263783 16.319107 16.281061 16.33621 16.28298 16.245626 16.274124 16.161074 16.227015 16.220114 16.278395 16.299835 16.282618 16.285275 16.231071 16.226072 16.26226 16.210007 16.23184 16.09222 16.217655 16.229362 16.194508 16.2404 16.154146 608.3043 608.3043@4.5370536 4.5370536 12.312883 12.280191 11.543999 12.207319 12.271463 11.853699 12.736825 12.748611 12.14625 13.497852 13.374496 13.103125 12.325868 12.471676 12.377481 0 0 0 13.386267 13.181619 13.145933 14.050784 13.195834 13.0183735 12.557703 12.340963 12.286846 842.4456 > limit nullnullnull 1.0860056 :7 1.0860056 14.198061 14.320518 14.350455 13.685078 13.819181 13.913637 13.728452 13.72909 13.977281 13.631972 13.698596 13.836247 14.237135 14.193526 14.229044 14.224454 14.226337 14.195603 0 0 0 12.785657 13.256504 13.341796 13.395802 13.515577 13.506059 283.3234 283.3234@3.879043 3.879043 13.572464 14.191522 15.203882 13.791163 0 15.261104 0 0 15.172193 13.6052475 13.654188 15.264809 15.19021 15.326149 14.113254 13.973428 13.898602 14.01245 13.811073 14.082814 15.118739 0 14.228066 15.11675 13.784839 14.364271 15.216177 301.0633 301.0633@2.4790218 2.4790218 15.23635 15.108443 15.040803 15.039562 15.234256 14.822571 14.628104 15.363451 14.992229 0 0 14.861039 14.612984 13.994176 14.497789 14.666335 14.586899 14.524114 14.229269 14.264369 14.339154 12.531625 15.108973 14.859922 14.798371 14.872626 14.618156 666.4697 666.4697@4.8730583 4.8730583 14.639115 14.586253 14.579493 14.634811 14.588715 14.663113 14.565875 14.545689 14.57418 14.52711 14.522765 14.5786085 14.632542 14.691143 14.620563 14.696532 14.649875 14.685735 14.5745945 14.586899 14.657988 14.49448 14.613099 14.605943 14.574298 14.645828 14.575835 262.1149 Ornaline null 4.30205 4.30205 C01683 0 0 0 0 0 0 0 0 0 13.344018 13.373137 13.104763 12.650603 12.560811 12.733015 12.451468 12.571279 12.514221 13.303353 13.269273 13.180375 14.279103 12.831307 13.021326 0 0 0 250.1761 250.1761@1.2460068 1.2460068 13.943889 14.167104 14.216442 13.652509 13.455199 14.315786 14.092674 0 13.963889 13.6510515 14.020805 14.355695 13.786881 13.866119 13.811777 14.262315 14.631347 14.46116 13.559975 13.722914 13.607908 13.512246 14.103043 14.044478 14.371913 14.469642 14.392183 396.0723 396.0723@5.8670855 5.8670855 11.889884 0 0 0 12.390706 0 12.681018 12.683653 0 12.760511 14.2574625 12.020633 12.294046 11.543999 0 0 0 0 13.061034 0 13.0591755 17.15276 0 12.524052 0 0 0 471.2676 471.2676@3.6740403 3.6740403 13.858466 13.7024975 13.501713 14.001584 14.024966 13.552549 14.415411 14.546835 13.852432 14.515822 14.3123865 14.208311 13.875654 13.662334 13.776639 13.2227955 13.155451 12.91476 14.26803 14.18503 14.069449 14.720565 14.327342 14.045845 14.340824 14.166006 14.133303 627.8765 627.8765@6.903078 6.903078 15.820253 15.578727 15.395367 15.372933 15.949371 15.346133 15.974437 16.462582 15.820029 17.22353 17.274296 17.160236 13.991344 16.435507 16.429945 15.346514 0 0 16.99838 14.52154 16.981602 16.689848 16.971397 16.598024 16.058584 0 16.075645 509.23 Hydroxytetrabenazine glucuronide 1.170006 11.997532 11.973698 12.158926 11.756973 11.772727 11.883026 0 0 0 12.804333 12.79218 12.865154 12.109178 12.284535 12.086468 14.09416 14.064238 14.032993 11.842743 11.66578 11.619761 12.137311 12.33818 12.375039 13.193063 13.2656145 13.362904 447.3519 447.3519@1.0530043 1.0530043 13.184256 13.298206 13.046612 0 14.260037 0 0 0 14.000264 12.066425 11.908017 12.794009 12.665113 12.465567 12.097703 0 11.679919 11.817783 13.079318 13.001584 13.391512 11.931477 0 12.126704 0 13.875654 13.983795 96.0894 96.0894@1.0670053 1.0670053 14.467032 14.5992155 14.430844 14.541157 14.451597 14.73957 14.918071 14.665225 14.663946 13.935625 14.1221 14.049593 14.525214 14.362629 14.5759535 14.61039 14.509774 14.645715 13.933045 13.779924 13.756452 14.518284 14.795888 14.744256 14.621307 14.6120615 14.59006 573.2973 PS(20:1(11Z)/0:0) 6.3030744 12.846078 11.953468 11.41996 12.839991 13.078818 0 13.258272 13.553149 11.604091 13.500094 13.524665 12.195373 0 0 0 0 0 0 13.429538 13.044565 12.639566 14.321294 12.645433 11.857593 12.725792 12.499598 11.643406 412.2503 412.2503@1.1760064 1.1760064 12.795025 12.925368 13.117157 14.228744 14.323125 14.425741 0 11.961088 0 13.194296 13.135388 0 0 0 0 13.473959 13.3954 13.65955 0 0 0 12.416798 0 13.347622 0 14.113661 13.398876 469.2882 C21 H43 N O10 1.6070107 13.673199 13.732168 13.728877 14.013759 14.085555 14.074894 13.672867 13.545688 13.596073 13.150223 13.1605015 13.28135 12.389361 12.314866 12.38019 13.189824 13.19183 13.170863 13.837825 13.767564 13.890928 13.580848 13.7602 13.905388 14.008954 14.059598 14.042172 735.5312 Glucocerebrosides 0.9710047 11.373408 11.614709 11.308339 12.494856 12.773345 12.678379 11.775198 11.8253565 12.167104 11.950556 12.099348 12.024447 12.201511 12.18828 12.35425 12.843528 12.968307 12.83743 12.554589 12.777256 12.840187 12.718961 12.683214 12.741256 13.239598 13.301925 13.209301 458.2726 Arg Arg Gln 4.262049 12.645883 12.656872 12.467351 12.743361 12.777666 12.788718 13.0317 12.879392 12.908393 13.912328 13.918304 14.087297 13.506185 13.598983 13.628103 12.980676 13.1130905 12.950374 13.886554 13.922305 14.059429 13.485201 14.138751 14.04772 13.5258875 13.62148 13.515823 612.2605 612.2605@1.0440053 1.0440053 14.021587 14.036774 14.006063 13.481043 13.467096 13.58461 13.856328 13.776434 13.926019 13.484697 13.444239 13.526256 14.303567 14.297991 14.226337 14.085057 14.109097 14.013933 0 0 0 13.186732 13.405274 13.420618 13.477379 13.324039 13.39821 709.4113 709.4113@5.360065 5.360065 13.598751 13.071295 0 13.491102 13.663781 0 14.082399 14.141389 13.281785 13.749555 13.774066 13.203959 0 0 0 0 0 0 13.423641 13.228669 0 14.381948 13.371231 13.479022 13.896995 13.898602 13.621365 199.1923 199.1923@1.1210045 1.1210045 0 0 11.9661455 12.718319 0 12.923513 11.772727 12.015763 11.616549 11.894818 12.7844305 12.061708 11.753218 11.522091 11.556506 0 11.376668 0 13.582612 13.449019 13.546533 12.269127 11.509775 11.61563 12.5586605 12.509528 12.651501 715.9287 715.9287@7.330079 7.330079 15.079318 14.687211 0 13.141468 0 14.389026 15.669578 15.723127 0 0 16.427067 0 13.207014 0 15.471421 0 14.036087 0 0 15.960862 16.014086 14.879775 16.036774 16.054499 15.484194 15.526499 0 313.2971 313.2971@2.6520245 2.6520245 11.657765 11.669771 11.736825 12.262682 12.091765 12.369326 12.13603 11.99612 12.096386 12.128317 12.095727 12.152285 11.953105 11.77149 11.679041 11.929628 12.606405 12.748822 11.916253 11.982993 12.131857 12.118617 12.276124 12.253256 12.860893 13.124445 13.085805 176.0959 Serotonin null 4.3040495 4.3040495 C00780 0 0 0 0 0 0 0 0 0 13.294764 13.3685055 13.104435 12.563672 12.661332 12.811976 12.381273 12.413099 12.525766 13.438402 13.046612 13.1674185 14.08912 12.871713 12.980854 0 0 0 350.1934 Gly Lys Phe 1.3820081 13.470659 13.520618 13.530406 14.046271 14.057484 14.153631 13.480033 13.317271 13.439312 13.105745 12.987619 13.333994 11.774787 12.073807 11.834472 13.173209 13.129123 13.059852 13.888743 13.810973 13.830317 13.465055 13.692506 13.740203 13.975042 14.082648 14.085638 196.1416 196.1416@1.1900076 1.1900076 13.118292 13.238106 13.301209 13.4382715 13.472944 13.453527 0 0 13.108197 0 11.889884 12.057991 0 0 11.927036 11.453271 12.665558 12.081816 12.046101 13.07598 13.167889 0 0 11.300924 12.058668 12.328395 12.400079 193.095 C8 H11 N5 O 6.1950746 0 0 0 0 0 0 0 0 0 18.885708 18.769167 16.416964 16.887566 15.661472 15.644363 16.315434 15.736296 15.635917 18.698824 18.127144 17.560541 19.021246 17.25585 15.808965 14.613616 14.078901 11.437232 390.2762 390.2762@1.9880152 1.9880152 14.823217 15.469387 14.251039 14.031701 14.807808 14.324321 14.086385 14.593625 14.342005 14.308908 14.288506 14.227541 15.579846 13.990901 14.309263 13.766529 13.693051 15.359647 15.019895 15.817808 15.598168 0 13.86583 14.063985 14.416666 15.745964 13.83684 749.3985 749.3985@0.97600454 0.97600454 12.6827755 12.517669 12.835854 14.425609 14.547136 14.330146 13.2946205 13.636398 13.500094 13.45018 13.2223425 13.466077 13.6114855 13.408065 14.26092 13.868243 13.897845 13.778899 12.681238 13.104107 13.133463 13.033595 13.019938 14.185107 14.153709 14.112846 15.327692 526.6521 null 7.619038 7.619038 0 0 0 14.158768 0 0 14.752223 14.820378 0 15.241052 15.3050995 15.254733 14.733174 14.70006 14.729196 0 0 14.234144 15.10836 14.973608 15.065542 15.558091 15.0728445 15.187816 14.823069 14.832297 14.771592 757.2148 757.2148@0.9700045 0.9700045 17.743526 17.835724 17.90753 17.23047 17.171343 17.318878 17.498148 17.40793 17.586107 17.346098 17.110044 17.108913 17.653118 17.672737 17.651886 17.017841 13.4540415 16.949314 17.003462 17.416063 17.25737 15.834075 16.003122 16.054285 15.8834305 15.933045 15.925068 634.3647 634.3647@7.716079 7.716079 14.320236 0 0 13.262536 14.41171 0 14.800697 15.157583 0 15.633619 15.593332 13.75968 0 0 0 0 0 0 15.140271 14.576779 14.1259775 16.793196 14.040033 13.24466 14.238107 13.917559 0 582.2003 Labriformidin 1.0920056 C08870 13.763732 13.854284 13.973428 13.581319 13.448245 13.497726 13.13587 13.222644 13.133142 13.030839 12.981031 12.876708 13.315857 13.194603 13.363451 13.339572 13.270004 13.276561 0 0 0 12.439571 12.385324 12.401146 12.430975 12.452242 12.479275 799.4175 799.4175@1.0120047 1.0120047 12.168986 12.88722 12.981746 12.25237 12.578372 13.093417 13.24941 13.402612 13.877284 13.228518 13.175238 13.423247 14.178121 14.100662 14.056129 13.620106 13.608947 13.559138 0 0 0 12.439831 13.224756 13.422853 13.299923 13.42574 13.51237 203.0345 203.0345@5.6250625 5.6250625 0 12.189515 13.842546 0 13.30221 13.947454 11.991876 0 14.049168 0 12.813179 13.769631 13.10509 13.138272 13.194603 11.937373 12.276707 12.304636 0 11.898224 11.866506 0 13.806147 13.714675 12.230921 11.77149 13.842449 769.6592 769.6592@1.0410051 1.0410051 13.708437 13.810572 13.922585 13.864767 13.821973 13.756868 13.982636 13.54424 14.023841 13.682775 13.831208 13.862347 13.566768 14.017157 14.07096 13.804131 13.48079 13.552789 0 0 0 13.942056 13.649368 13.5626 13.965604 14.2128 14.042429 612.3337 PI(19:1(9Z)/0:0) 4.976059 12.447599 12.38019 12.200286 12.764872 12.520372 12.380731 12.79685 12.938477 12.529919 13.456354 13.456611 13.3791065 12.849209 12.923328 12.869979 12.092426 12.1347475 12.137952 13.453785 13.389092 13.269711 14.209453 13.3695965 13.351492 13.37096 13.181774 13.167575 897.6016 > limit nullnullnull 3.4400363 3.4400363 13.832296 14.055961 14.061033 13.869016 13.817083 14.1411495 13.730364 13.431107 14.0283375 13.411245 13.492855 13.717783 13.859341 13.905481 13.898885 14.055536 14.0168085 13.996473 0 0 0 0 13.834569 13.954287 13.483942 13.497852 13.600494 744.4113 Yamogenin 3-O-neohesperidoside 5.4690666 C08919 12.743782 12.553629 12.494606 12.915319 12.961811 12.729621 13.286269 13.206404 12.873059 13.730258 13.641262 13.43632 13.245256 13.239598 13.2828 12.853115 12.828136 12.849209 13.619991 13.590118 13.604785 14.166398 13.550867 13.619304 13.655195 13.683763 13.644532 527.1734 nullnullnull 5.834049 5.834049 12.011227 0 0 11.976206 0 0 0 0 0 0 13.419301 13.2502985 13.199518 12.876325 12.875557 12.675957 12.641826 12.392854 13.119752 12.741888 13.522704 0 13.428099 13.115044 11.671984 11.644307 0 340.1097 340.1097@5.982072 5.982072 12.323336 11.763627 11.45892 12.247037 12.3208 11.379378 12.606405 12.947272 11.75238 13.716284 13.479022 11.9939995 12.0098295 11.851358 11.87229 11.9229555 11.654635 11.557464 12.799889 12.322773 12.142107 14.079152 12.095727 11.874598 12.4607115 12.247037 11.917373 206.151 C10 H22 O4 1.1940064 13.013148 13.123475 13.061877 13.071797 12.5875435 12.864766 13.625253 13.297203 13.480538 13.443203 13.622623 13.878243 13.816884 13.929351 13.780437 13.782384 14.124444 13.783919 13.29304 13.497104 13.431497 12.84235 13.306204 13.301496 14.247409 14.260552 14.127511 359.1992 359.1992@5.1860614 5.1860614 0 0 0 11.693051 11.47472 0 11.946541 11.769425 0 12.751753 12.795431 12.667111 12.085473 11.909893 11.994707 0 0 0 12.847253 12.706064 12.682994 13.500469 12.7452545 12.657542 11.982281 11.854479 11.795633 430.1966 430.1966@1.0770053 1.0770053 13.067266 14.508042 13.719069 14.525521 14.467478 14.6406975 13.132982 13.526866 14.648807 12.911579 14.134507 13.013323 12.697619 13.717141 13.086468 13.270441 0 13.851261 12.777256 13.116019 12.964521 0 14.721419 14.610794 0 13.466077 14.729674 703.4746 703.4746@0.97900444 0.97900444 14.135789 14.083895 13.988063 15.505502 15.4739275 15.477791 13.926852 13.778899 13.724194 13.7844305 13.545085 13.726749 13.999736 14.067939 14.088622 14.241834 14.430452 14.345406 13.378159 13.464291 13.444368 13.883312 13.23272 13.935993 14.031271 13.978175 14.197754 652.4326 652.4326@0.9730045 0.9730045 13.819181 13.8157835 13.737036 13.84921 13.8328905 13.95265 13.524908 13.436192 13.620792 13.489848 13.3356695 13.301639 13.442036 13.587426 13.513604 13.832989 13.761032 13.832594 12.839204 13.073305 12.985842 13.751858 13.980408 13.952924 13.940865 14.062973 14.0916 742.6299 742.6299@1.1280057 1.1280057 12.267372 0 13.613675 13.710268 11.79157 0 0 0 14.293183 12.374768 12.524297 0 0 12.921841 0 12.92574 0 0 0 0 0 11.956014 14.584669 12.857982 0 0 0 501.366 C26 H45 N8 O2 1.1970065 14.708545 13.446567 13.559735 15.105499 14.956921 13.611717 14.972397 14.9651985 13.611601 12.674634 14.45706 13.51064 13.363725 13.555667 13.552669 13.627192 13.40461 13.617008 12.331476 12.589417 12.197524 14.556745 13.495355 13.492354 14.499721 13.121533 13.258272 218.1871 218.1871@1.0890057 1.0890057 12.477252 12.303495 12.592457 12.381002 12.378566 12.428884 12.701523 12.642051 12.562003 12.81338 12.835064 13.012624 13.215837 13.4074 13.368097 13.145614 13.189053 12.866893 12.630267 12.717247 12.88684 12.320236 12.319672 13.371097 15.531625 13.89548 15.500219 545.299 545.299@1.0950055 1.0950055 12.18022 12.866507 12.91083 13.192292 13.13587 13.52882 13.210976 13.731849 13.749032 13.250446 13.329936 13.047295 13.589885 13.08298 13.532599 13.528211 13.427837 13.3143 12.991168 13.162077 13.241387 13.726219 14.0098295 13.957102 13.685953 13.668664 13.75968 515.2937 515.2937@3.9280443 3.9280443 14.91616 14.560632 14.400745 14.894108 14.352043 14.667056 15.272411 15.372048 14.766633 15.747118 15.639906 15.434824 14.917651 14.898507 14.856717 13.936638 14.054349 13.9231415 15.572819 15.122019 15.374326 16.005558 15.474055 15.354249 14.2786665 14.247483 14.202276 249.1696 249.1696@1.1770065 1.1770065 13.534546 13.621594 13.68003 13.3738165 13.4751005 13.57672 12.874982 13.024447 13.126866 12.580258 12.984596 12.942514 11.900112 11.974773 12.155134 12.292896 0 12.124444 13.425216 13.991522 14.132661 11.880348 12.251779 12.189515 12.936454 13.033595 13.188125 271.2872 271.2872@3.841043 3.841043 0 13.329516 13.186115 0 0 12.740623 0 0 13.199518 0 0 13.214016 13.322492 13.15276 13.180686 13.738092 13.788208 13.54846 0 12.844901 13.011578 0 13.352871 13.266347 14.360778 14.499721 14.154818 101.1205 101.1205@4.74104 4.74104 0 0 0 0 0 0 0 0 0 0 0 0 0 12.416798 12.500842 0 0 0 0 0 0 0 13.188125 12.933138 13.845294 13.626393 13.6543 788.3669 788.3669@1.0300051 1.0300051 13.744939 13.465055 13.565341 13.454942 13.487212 13.341102 13.845686 13.681348 13.292609 13.429146 12.938293 13.249261 14.035744 13.913263 14.265689 13.737564 13.775508 13.8607 0 0 0 13.169611 12.731744 12.999295 13.276998 13.314866 13.314442 73.0179 Coumarin 5.8600707 C05851 13.030322 12.50829 12.114067 13.123798 13.201051 11.613329 13.365502 13.511011 11.778078 12.869401 13.0183735 11.555548 0 0 0 0 0 0 12.970106 12.392049 12.273504 13.268688 12.327272 11.337064 12.684311 12.361943 11.415214 172.1204 172.1204@5.9050717 5.9050717 14.369189 13.8907385 13.383975 13.765389 14.005448 13.380054 14.874837 14.810972 14.166006 14.390303 15.9032 13.88979 13.70876 13.671321 13.714354 12.413892 12.392586 12.392586 0 0 0 13.783304 14.032735 13.815684 13.749032 13.806348 13.37694 290.1168 5-O-Methylvisamminol 1.0360061 C09016 0 0 0 0 0 0 0 0 0 11.855647 11.759056 11.757807 0 0 0 0 0 0 13.841859 13.986999 13.953833 13.324742 13.805743 13.838712 12.855063 12.83881 12.65262 990.3004 > limit null 3.3900359 3.3900359 0 0 0 0 0 0 0 0 0 0 0 14.029286 13.485074 13.537825 13.58637 12.992938 13.127349 13.114556 11.727921 13.317837 13.640245 0 14.107625 14.006763 0 0 0 622.4442 622.4442@4.644055 4.644055 14.809417 14.871953 14.839893 14.78136 14.792485 14.888554 14.821874 14.743782 14.869497 14.808411 14.799584 14.783612 14.941735 14.874982 14.942469 14.979381 14.886316 14.87176 14.850871 14.912703 14.877571 14.555488 14.7827425 14.875414 14.767202 14.804836 14.813331 315.3133 315.3133@3.854043 3.854043 15.871376 18.085749 17.247929 16.902445 0 17.289028 0 0 17.909718 15.832717 16.973707 18.454268 18.451195 18.342035 18.314629 17.531794 17.690393 17.546555 17.139091 17.41959 17.559668 0 17.516777 17.533222 16.029222 18.965803 18.669762 311.3549 311.3549@2.7600253 2.7600253 0 14.370483 12.632769 0 11.851749 14.855842 13.265176 14.70385 14.246518 0 0 15.064532 15.342874 13.86525 14.295196 13.624339 0 0 0 0 14.62816 13.473453 13.698053 15.089202 14.451468 0 14.738514 391.7408 391.7408@5.6010675 5.6010675 0 0 11.606404 0 0 12.12735 0 0 11.873445 0 0 12.882261 12.79279 13.064743 13.096716 12.723234 12.881687 12.935718 0 11.491853 12.206099 0 12.304921 13.234369 11.837627 12.116344 13.243472 278.1518 278.1518@1.0040046 1.0040046 13.391378 13.423641 13.447987 13.189362 13.221436 13.188743 13.569143 13.419301 13.543878 13.733334 13.453142 13.584845 13.835458 13.7185335 13.578373 13.288001 13.3724575 13.288144 13.046441 13.18441 13.395802 13.757181 13.840975 13.78933 13.582848 13.797966 13.556506 287.2817 287.2817@4.186047 4.186047 13.510023 13.698053 13.960906 13.984062 13.868243 14.058161 13.11195 13.897845 13.997709 13.623652 14.039262 13.824163 13.741993 13.550747 14.098772 13.75968 13.554949 13.725154 13.512864 13.6103325 13.623081 0 13.945078 13.636171 0 14.076315 14.112928 455.2724 C17 H33 N11 O4 1.7080117 13.401946 13.580023 13.521601 13.907548 13.773964 13.857495 13.484446 13.376125 13.367687 13.045759 13.034283 13.048146 12.290019 12.243174 12.118617 13.029978 13.03909 13.039605 13.481168 13.450696 13.551828 13.1947565 13.369461 13.46735 13.809969 13.744939 13.874117 479.1572 Medermycin 5.876071 C12437 13.208387 12.78177 12.176797 13.193525 13.253996 12.04576 13.234369 13.437363 12.39607 13.072133 12.860699 11.843921 12.186423 11.464035 11.449664 11.808965 11.666667 11.632087 12.895954 12.83289 12.379378 13.779206 12.458919 11.709515 13.198291 12.933322 12.204572 419.3229 419.3229@0.9960001 0.9960001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.633109 13.866796 13.714354 0 13.890834 0 331.3227 331.3227@3.6560392 3.6560392 0 11.909893 12.937926 0 0 13.946175 0 0 12.993115 0 0 13.340685 14.001936 14.096469 14.0916 14.254364 14.205487 14.100006 0 0 12.405407 0 12.397408 13.227315 0 0 12.601306 677.1583 C21 H27 N9 O17 4.3060517 0 0 0 0 0 0 0 0 0 12.936454 12.941598 12.231522 12.066425 11.706496 11.894818 0 11.517669 11.493855 12.783407 12.757599 12.631178 14.103206 12.5216 12.215533 0 0 0 272.2458 272.2458@1.1760066 1.1760066 12.994884 12.820976 13.112114 12.734075 12.849601 12.712956 12.674192 12.253848 12.472436 12.034799 12.135389 12.381002 0 11.423116 11.455327 11.540612 11.761967 11.693922 13.265029 13.6593275 13.895291 11.55411 11.785044 11.811375 12.599447 12.84647 12.799282 370.3178 370.3178@5.2550626 5.2550626 13.7972555 13.84784 13.462502 14.107462 13.681897 13.832791 13.86128 13.737036 13.7892275 14.040632 13.639567 13.742835 13.836445 13.656649 13.763316 14.013584 13.84784 13.880636 13.858564 13.829326 13.600726 14.955649 13.537461 13.429015 13.997622 13.771387 13.63968 331.3102 331.3102@4.130047 4.130047 12.443462 12.353698 12.348728 11.597587 11.691744 11.466077 13.169142 13.165691 12.783407 13.004747 13.041659 12.934244 12.867665 12.8235655 12.674192 0 11.953468 11.794822 0 11.910268 0 0 11.721953 11.571753 13.773037 13.854771 13.764665 979.2685 979.2685@1.0210036 1.0210036 11.934428 12.31713 11.967947 12.033078 13.326429 11.903129 0 0 0 11.662667 0 0 12.207624 11.834472 11.789125 0 0 0 13.260919 0 0 13.216291 12.01402 12.208843 12.364956 12.336786 11.700006 192.0879 192.0879@1.6080109 1.6080109 14.682226 13.830021 13.36167 13.837036 14.089036 0 14.652452 14.921051 13.158136 0 0 12.963799 13.329376 13.214774 13.142106 12.832297 12.333714 12.659103 0 0 0 0 0 12.9939995 13.036001 0 12.115044 427.2421 Fortimicin A nullnullnull 3.1920323 3.1920323 C17708 13.797762 13.948185 13.84784 13.99815 13.446178 14.007553 13.136511 12.491853 13.858854 13.879487 14.308339 14.348521 13.923327 13.823765 13.716391 13.115694 13.195219 13.302639 14.406205 14.301425 14.371096 13.947638 14.214244 14.188666 14.327553 14.369461 14.070373 526.2096 C15 H30 N10 O11 1.2170055 13.53333 13.559138 13.477884 11.525031 0 11.381543 12.404077 12.35094 12.549543 12.138911 12.112765 12.292608 13.730894 13.7100525 13.8394985 13.360299 13.341241 13.351078 0 0 0 12.5437565 12.97728 13.006677 0 0 0 220.112 220.112@1.4840094 1.4840094 13.123314 12.782998 12.648132 12.155134 12.18828 0 13.341379 13.449793 12.694576 12.906326 12.830515 12.44009 12.937005 12.92574 12.934613 13.343185 13.235566 13.287568 12.95964 12.794213 12.776844 13.643743 12.639115 12.549785 13.892733 13.788617 13.659661 383.2136 383.2136@3.0050297 3.0050297 11.460456 12.990459 13.390437 11.611947 11.919608 13.587193 11.880348 12.0871315 13.57483 11.713387 0 13.712312 13.32685 13.093913 13.3392935 12.720885 12.952376 12.938477 0 0 13.587426 0 13.564387 13.572108 0 13.302353 13.706604 187.0632 187.0632@5.5270667 5.5270667 12.524542 12.994706 13.281785 12.6339035 12.409126 13.526744 12.653294 12.562959 13.160974 12.560811 12.444238 13.514467 13.301639 13.672977 13.600726 13.14402 13.414554 13.403944 12.702822 12.955468 13.177109 12.642503 13.142266 13.923327 12.766529 13.0754795 13.810973 435.3342 435.3342@1.8960137:1 1.8960137 12.244958 12.446825 0 0 0 12.28973 0 0 12.796243 13.102468 13.637983 0 0 13.503577 12.459944 0 13.198445 0 12.721526 13.635152 13.564745 0 13.212497 12.848232 13.383299 12.358102 0 119.0483 119.0483@6.254074 6.254074 18.195633 16.567793 15.720592 17.911398 18.217163 14.944895 18.217432 18.679745 15.688688 18.008133 17.972273 14.716391 15.473326 13.780437 13.882357 14.701198 13.706712 14.505998 17.694895 16.910103 16.099182 19.008787 16.237415 14.630323 17.571152 16.864416 14.111951 559.3212 559.3212@3.4470363 3.4470363 13.270879 13.418511 13.062384 13.403678 13.428621 13.474846 13.915599 13.748193 13.527354 14.764975 14.641431 14.788412 14.126785 14.014718 14.074309 0 0 0 14.6799755 14.7805395 14.463269 14.469132 14.6831045 13.806147 13.904917 13.925925 13.909143 898.3423 > limit nullnullnull 1.0900054 1.0900054 13.743256 13.896238 13.909987 13.394865 13.2526655 13.41996 13.350248 13.199518 13.370143 12.702605 12.524052 12.725579 13.450566 13.357415 13.411245 13.534667 13.5025835 13.451082 0 0 0 12.267372 12.631632 12.844901 12.443721 12.549303 12.61517 332.0483 dIMP 6.346075 C06196 13.309476 12.73957 12.608717 13.279176 13.796242 12.571041 13.686938 13.8247595 13.081817 13.372594 14.003869 12.527721 12.296343 11.75739 11.939579 11.417852 11.494356 11.471676 13.23002 12.957283 12.841957 13.356176 13.607677 12.526988 13.092096 12.789941 12.30976 360.9912 360.9912@5.63107 5.63107 13.150064 13.049337 12.930182 13.336088 13.723767 12.651052 13.461736 13.820278 13.110158 13.204418 13.640697 12.718319 12.644983 12.373408 12.304921 12.057991 11.9939995 12.076147 13.231971 13.086137 13.089948 0 13.4893465 12.585432 13.167889 12.958553 12.628219 759.4534 > limit nullnullnull 7.521079 7.521079 14.31607 13.941873 13.684749 14.988285 15.027992 14.245404 14.538068 15.642955 14.812377 15.444077 16.204418 15.888457 15.3604355 15.328711 14.791824 14.337552 13.840679 14.627705 15.926041 15.734975 15.761992 15.549694 15.196833 15.854552 15.472405 15.476335 15.359715 513.3149 C23 H47 N O11 1.881014 13.488844 13.54279 13.603858 13.903882 13.862056 14.037805 13.425346 13.343185 13.597819 13.034799 13.063564 13.161604 12.247037 12.394463 12.398209 13.06693 13.034799 12.990282 13.631291 13.638209 13.6893425 13.370824 13.660441 13.848134 13.713387 13.886269 13.8867445 696.3549 696.3549@5.0060587 5.0060587 0 0 0 12.187043 11.738937 11.622052 12.356453 12.431236 11.824163 13.39821 13.225509 13.192909 12.324181 12.350387 12.375854 0 0 0 13.299637 13.047805 13.124768 14.045077 13.065753 13.121048 12.386131 12.287712 12.291458 726.3732 726.3732@1.0120047 1.0120047 13.413761 13.384918 13.5327215 13.172584 13.023062 13.2209835 13.463014 13.294477 13.454556 13.15924 13.2128 13.252222 13.892637 13.89945 13.934152 13.720244 13.720458 13.740414 0 0 0 12.876517 12.95819 13.143224 13.295052 13.333994 13.256504 494.0686 Myricetin 3-glucuronide 2.8640275 0 0 0 0 0 14.022281 0 0 0 0 0 14.387008 14.772829 13.73418 13.786678 14.801253 13.842841 13.874405 0 0 0 0 0 13.526866 0 0 13.426134 515.2947 515.2947@3.0300298 3.0300298 0 11.878051 0 0 0 0 0 0 11.941047 0 0 13.9783535 12.725579 13.816184 12.543514 0 0 0 12.941781 12.035486 13.886554 0 13.021326 13.923884 0 0 0 548.4071 548.4071@4.1270466 4.1270466 14.50575 14.605943 14.41065 14.686281 14.752746 14.74725 14.579905 14.811525 14.4121065 14.607272 14.326711 14.488216 14.474594 14.485137 14.3025675 14.46295 14.2968445 14.366049 14.699356 14.349696 14.356864 14.131054 14.422985 14.619876 14.6669445 14.616778 14.507485 208.131 C8 H14 N7 1.4770093 13.95165 13.652173 13.696316 14.005536 14.058837 14.078735 14.187584 14.328746 14.157584 13.496479 13.996032 14.051125 13.319248 13.304922 13.20151 13.111625 13.56855 13.490976 13.602815 13.804534 13.415214 13.604437 13.486332 13.552429 14.034025 13.814482 13.983618 707.504 707.504@0.9690044 0.9690044 17.24792 17.177673 17.314947 17.754053 17.875443 17.58519 17.279837 17.31343 17.174273 17.188425 16.961235 16.773912 17.327606 17.411486 17.396664 17.914232 17.877876 17.858887 17.955564 17.609295 17.89246 17.493011 17.291637 17.473278 18.038383 18.086452 18.008434 306.1684 Bz-Arg-OEt 1.3060074 C01670 13.439831 13.364955 13.45018 13.970375 13.949006 13.887696 13.254586 13.343325 13.336646 13.10509 12.989926 13.052228 12.034455 12.015067 12.056638 13.018895 13.029116 12.855453 13.547497 13.5583 13.635491 13.216595 13.5496645 13.371367 13.799585 13.769321 13.827144 497.1153 E3040 glucuronide 5.882071 C11595 13.489096 12.7911625 12.234518 13.387209 13.393123 11.754052 13.474466 13.572345 12.315716 13.217504 13.122665 11.555548 11.898602 11.312316 11.331476 11.885315 11.409391 11.451211 13.351353 13.010353 12.523317 13.557584 12.485578 11.611025 13.390034 13.083313 11.995414 491.0735 491.0735@6.346075 6.346075 12.743361 12.67948 13.043711 12.946359 13.418906 12.90933 13.057146 13.652284 13.281495 12.8008995 13.68442 12.847645 12.648582 12.2473345 12.226713 11.887981 12.056638 12.064742 12.706281 12.807355 12.850187 12.941231 13.561049 12.7625885 12.504819 12.531137 12.626622 278.1464 278.1464@1.6850117 1.6850117 13.171959 13.054605 13.070959 13.63968 0 13.4105835 13.741782 13.771284 13.663335 0 13.453527 13.416533 12.9587345 13.110158 13.494981 12.949097 13.230771 12.108523 13.577192 13.369188 13.139392 13.480159 13.363177 13.45956 14.011315 13.961179 13.95556 96.0834 96.0834@1.0660051 1.0660051 14.449084 14.59747 14.431498 14.565578 14.471802 14.496729 14.928333 14.659774 14.664725 13.945078 14.133062 14.054944 14.536308 14.376124 14.550385 14.594675 14.505936 14.645715 13.779924 13.830218 13.756452 14.386536 14.794872 14.744045 14.733756 14.606868 14.591172 471.2686 471.2686@3.8610432 3.8610432 12.874022 12.83526 12.388018 12.952923 13.055452 12.662223 13.69979 13.850968 12.898979 13.473071 13.103616 13.197371 12.693051 12.721099 12.692833 12.199672 12.298062 12.424166 12.876325 13.024794 12.745674 13.74599 13.22385 12.914011 13.6339035 13.274087 13.243323 197.1775 N-methylundec-10-enamide 1.1840063 13.19998 13.487715 13.350248 13.279901 13.367414 13.556387 13.336228 13.603973 13.639227 13.74515 13.793197 13.987353 13.63345 13.791773 13.653405 14.149905 14.199672 14.134105 13.656649 13.697077 13.577664 13.46926 13.804232 13.927036 13.709621 13.94224 13.794822 90.0471 C7 H6 null 1.2610072 1.2610072 0 0 0 0 0 0 0 0 0 15.488594 15.36304 15.417326 15.023277 15.045631 14.935441 14.440999 13.469387 14.105336 15.309156 15.06192 15.2889385 15.06777 14.816334 15.178002 0 0 0 647.456 647.456@0.97200334 0.97200334 0 0 0 12.531381 12.727708 12.105253 12.578372 12.623195 12.35232 12.718747 12.644532 12.32221 12.603163 12.743993 12.625024 11.438791 11.759889 0 12.707143 13.45237 13.6971855 12.847253 12.378566 12.295482 14.198751 14.240865 14.180143 647.3735 647.3735@4.2500496 4.2500496 13.100334 12.646109 12.364408 12.8241625 13.058837 12.477758 13.455199 13.381138 13.075647 14.121048 14.112032 13.966055 13.139231 13.417458 13.353422 11.744413 11.89709 11.859146 13.836247 14.021674 13.778591 14.175472 13.993381 13.955013 13.536976 13.510393 13.355489 251.1022 251.1022@2.9900331 2.9900331 0 0 13.402347 0 0 13.53004 0 0 13.521968 0 0 14.006238 13.358102 12.981211 13.055114 0 0 0 0 0 0 0 0 13.713387 0 0 13.470786 271.1062 271.1062@1.2320069 1.2320069 0 0 0 0 0 0 0 0 0 0 12.907641 0 0 0 0 0 0 0 0 12.092756 0 13.19106 14.123717 13.898318 0 0 0 305.2477 305.2477@1.7310117 1.7310117 12.755931 12.630267 12.69109 12.415213 12.379107 12.34485 13.268541 13.107544 13.097538 12.9710045 13.141947 13.058161 12.924998 12.911767 12.896333 11.781359 11.889884 11.56081 12.148476 12.19414 12.276124 11.9675865 12.017852 12.321646 13.621136 13.671652 13.738409 981.263 981.263@0.9660001 0.9660001 0 0 0 0 11.582612 11.319673 0 0 0 0 14.465311 14.821526 0 12.190133 12.536004 0 13.255914 0 12.1478405 13.832989 12.669328 11.901243 12.01402 12.192601 0 11.323618 0 139.061 139.061@6.5310764 6.5310764 13.739991 14.0473795 15.151493 14.0916 14.305349 14.403479 14.074643 14.191059 14.561526 13.45134 14.366049 15.234929 14.736982 14.09581 15.275652 15.422885 15.182744 13.123475 14.012886 15.018636 15.001628 15.781103 15.012843 15.30403 14.18627 14.141309 15.52552 614.4468 614.4468@4.4900517 4.4900517 16.294226 0 16.29081 16.27981 0 0 16.264572 16.312687 16.28048 16.139551 16.218924 16.259377 16.239897 16.301353 16.301764 16.22519 16.27223 16.342804 16.194296 16.248575 16.222342 16.114292 16.2717 16.191984 16.201166 16.301264 0 266.1649 Tributyl phosphate 1.0600051 C14439 13.467987 13.424167 13.516562 13.0363455 13.245997 13.339849 13.563673 13.455712 13.51767 13.514961 13.800698 13.869496 14.051209 13.9683075 14.023581 13.485074 13.718746 13.676288 13.466842 13.47662 13.285691 13.362081 13.310613 13.5894165 13.926019 13.859341 13.926389 326.25 Avocadyne acetate 1.0120047 13.424953 13.554229 13.554229 13.375447 13.134908 13.349005 13.47978 13.613443 13.551107 11.464546 11.459944 12.187662 11.969387 11.808965 0 11.95092 12.441389 12.152919 0 0 0 11.733015 12.202124 11.8902645 12.1062355 12.053587 0 284.234 284.234@1.0040046 1.0040046 13.229118 13.169299 13.267957 12.645883 12.674854 12.712097 13.426919 13.306204 13.390169 13.103288 12.850187 12.903129 13.616203 13.619991 13.594791 13.125897 13.017505 13.069115 0 0 0 12.611716 12.744413 12.761344 12.984241 13.052568 13.082648 509.1605 Nap-Trp-OH 2.4700222 0 0 0 0 0 0 0 0 0 13.338597 13.294477 13.37096 12.887793 12.986198 12.919795 0 12.144658 12.112765 13.298492 13.525643 13.509651 13.13635 13.211432 13.285113 0 0 0 828.4305 Gymnemic acid I 5.4940667 C08947 12.641375 12.482555 12.3185425 12.677058 12.669549 12.674634 12.959458 12.983884 12.840187 13.668995 13.721741 13.787393 13.275397 13.240046 13.213863 12.439831 12.545206 12.413099 13.709945 13.578727 13.77489 13.781463 13.656313 13.751754 13.283089 13.284101 13.362628 652.2413 13-Acetyl-9-Dihydrobaccatin III 5.8530793 13.251186 12.693486 12.3126 13.211432 13.260331 12.241685 13.31345 13.42993 12.392317 12.832297 12.773552 11.662223 0 0 0 0 0 0 12.699572 12.459176 12.211584 12.669549 12.072132 11.694358 12.656872 12.395534 11.816184 457.4122 457.4122@2.4100208 2.4100208 12.957646 13.066258 13.50928 13.140191 13.169142 13.262976 13.154344 13.019765 13.252961 13.559855 13.703147 13.561049 13.463908 13.367825 13.457509 13.251482 13.0871315 12.626849 0 0 0 12.937374 13.361807 13.3392935 13.331897 13.517546 13.342213 670.1571 Patuletin 3-(6-(E)-feruloylglucoside) null 3.3810353 3.3810353 0 0 0 0 0 0 0 0 0 13.245405 13.046441 12.082149 12.246445 12.315433 12.359749 0 12.144978 11.876901 13.847547 12.848819 13.062384 12.069449 0 12.563672 0 0 0 251.1366 251.1366@8.618073 8.618073 13.937741 13.879105 13.364819 14.066425 13.927592 13.033079 13.972712 13.927036 13.316565 13.9307375 13.7657 13.100169 13.637644 12.076482 11.847058 14.005448 12.559616 12.50928 14.100662 14.041916 13.838317 13.667222 13.5327215 12.556984 13.809466 13.840679 12.478265 459.2681 459.2681@2.5230224 2.5230224 12.994706 13.297203 13.3899 13.467605 13.437231 13.579198 13.413761 13.400212 13.377211 12.932584 13.0426855 13.728771 12.580258 12.685187 12.504322 0 0 0 12.3208 12.211888 12.284246 12.810371 12.726005 12.672205 13.064743 13.014892 12.999295 804.4117 804.4117@5.592068 5.592068 12.011227 12.659103 12.549062 12.53406 12.092096 12.666002 12.1661625 0 12.918863 12.923142 13.025486 13.482808 13.233469 13.080984 13.029804 12.634811 12.502336 12.567481 13.155926 13.399945 13.573883 0 13.57116 13.543999 13.552549 13.661666 13.689015 620.3026 PI(20:4(5Z,8Z,11Z,14Z)/0:0) 0.97800475 12.236612 12.414948 12.438533 12.100991 12.321928 12.412834 11.37992 11.485829 11.56748 12.794415 12.630267 12.891594 11.7185335 11.875749 11.695229 13.050869 12.880349 13.036001 13.705416 13.713064 13.81988 13.388017 13.828632 13.788617 12.941964 12.862831 12.977459 1104.5074 1104.5074@1.0370052 1.0370052 13.45018 13.505688 13.660665 13.026351 12.938845 13.03909 13.50457 13.199673 13.483185 12.312032 12.423904 12.67926 13.64239 13.700439 13.673199 13.543273 13.46544 13.538673 0 0 0 11.930367 12.793806 13.131536 12.78218 12.780334 12.860893 553.5423 553.5423@2.530504 2.530504 13.009479 13.016285 13.152127 13.0017605 12.848428 13.120076 13.133624 13.014718 13.216745 13.126059 13.1163435 13.294333 13.372048 13.385458 13.1631775 13.214168 13.305349 13.205488 11.345406 0 11.539643 12.675736 13.138591 13.192447 13.672977 13.782078 13.823666 470.3239 470.3239@1.1960067 1.1960067 0 0 0 13.321364 12.920911 13.586605 12.738091 12.638888 12.535032 12.882261 14.756191 14.759888 12.943065 12.029977 12.90933 0 12.1347475 0 12.796243 13.977459 13.265469 13.258861 12.060696 12.152285 0 0 0 208.1462 208.1462@1.0880055 1.0880055 12.637982 12.443721 13.630722 12.324463 13.559138 14.400546 12.664003 13.122342 13.3103285 13.919794 12.445015 14.007903 14.251853 14.499098 14.418709 11.751963 13.042002 11.785452 17.442911 17.34472 13.736191 13.742835 12.343741 12.088788 13.88741 13.916626 15.020025 614.2267 Gal?1-3Gal?1-4GlcNAc?-Sp 1.1660047 13.348313 13.257092 13.433585 12.127671 12.181152 12.195988 12.5875435 12.496605 12.644307 12.257388 11.991876 11.927036 13.054265 13.078818 13.0600195 13.1088505 12.860311 12.956558 0 0 0 12.251187 12.222191 12.302639 0 0 11.309477 471.2679 471.2679@3.2570333 3.2570333 15.175939 15.110197 14.979335 15.35511 15.411312 14.899073 15.744466 14.879296 15.121291 16.353819 16.329569 15.82374 15.274196 15.627505 15.309121 14.290091 14.472565 14.238405 15.13555 16.181929 15.794441 16.49481 15.7916975 15.643687 15.474562 15.362354 15.283414 521.2287 521.2287@1.0510055 1.0510055 0 0 12.615859 11.6289015 11.709945 11.83012 11.808965 11.756973 11.793603 11.751544 11.471676 11.491352 11.608255 11.545447 11.591522 11.869208 11.779309 11.782589 11.532355 11.6662245 11.721527 0 11.321364 11.3392935 11.531382 11.363587 11.402479 348.1568 348.1568@1.4840094 1.4840094 12.655084 12.42075 12.112113 11.600842 11.734287 0 13.042172 13.192447 12.280191 11.761551 11.817384 11.291171 11.726644 11.727495 11.840385 12.208539 12.262976 12.116019 12.473959 12.198138 12.257977 13.221739 12.221285 11.932584 13.61448 13.363997 13.302353 634.2844 Rescinnamine nullnullnull 5.843085 5.843085 C06540 13.139551 12.535519 12.158926 13.169768 13.089616 12.010179 12.952013 13.3587885 12.196909 12.642051 12.431759 11.390169 0 0 0 0 13.223549 0 12.589651 12.239002 11.79604 12.932031 11.748612 11.369052 12.6708765 12.390706 11.664891 174.1151 174.1151@4.1170464 4.1170464 14.666613 0 0 0 14.024966 0 14.756869 13.87968 0 0 0 0 0 0 12.611486 0 12.665558 0 0 0 0 0 0 14.110402 0 0 0 264.1382 264.1382@2.1530175 2.1530175 12.377752 11.778899 11.439831 12.350663 12.298348 11.674634 12.5589 12.461735 11.982281 11.945809 11.852919 11.873445 11.638436 11.603163 11.661333 11.662667 11.837627 11.734709 12.222795 11.762382 11.428884 12.8792 12.076816 11.8902645 12.605943 12.433325 12.495605 958.9585 958.9585@5.9440737 5.9440737 0 12.556026 13.142426 0 0 13.288001 0 0 12.950557 0 0 0 12.826946 0 13.201051 13.209454 14.7000065 13.157663 0 11.955287 12.551949 0 12.377211 13.14083 12.209759 12.087793 13.224152 196.1456 196.1456@1.1930066 1.1930066 12.115369 12.36167 12.7364025 12.479527 12.770044 12.496605 11.471676 0 11.892922 12.339293 12.797661 13.126221 12.541338 12.72792 12.939947 0 0 0 12.777872 13.730894 13.50544 12.204266 12.763212 12.29749 12.306631 12.264736 12.471421 67.0427 67.0427@6.46505 6.46505 16.886757 15.0600195 13.772211 16.502754 16.81412 13.022368 16.992462 13.322069 0 12.997885 13.004747 0 13.551107 0 0 13.048146 12.081484 0 16.38657 15.455712 12.061708 13.687704 14.344989 12.210976 16.26002 15.46183 0 942.9839 942.9839@6.5590763:2 6.5590763 14.748717 15.144977 15.189439 14.8814 14.55417 14.619704 14.430518 13.9229555 15.117643 12.242281 12.4648 13.5164385 14.506493 12.06002 11.913263 14.385863 13.127995 12.730258 12.310897 12.9003 13.574357 0 13.718746 12.809769 14.975222 15.408695 13.204112 844.2515 844.2515@6.346057 6.346057 0 12.01402 13.51767 11.557464 12.343185 13.101319 11.377211 11.672867 13.302496 0 12.012973 12.908768 12.685843 12.480033 12.478769 12.048147 12.427051 12.39607 0 11.657318 12.333434 0 12.864379 12.726005 0 11.464035 12.987265 784.5256 784.5256@1.1440059 1.1440059 13.405408 13.443073 13.536005 13.512988 13.578491 13.648021 13.208692 13.093913 13.197832 13.023062 12.90933 13.03669 12.160816 12.092426 12.236911 13.390169 13.399812 13.419039 0 0 0 12.372866 12.436973 12.644757 12.961992 13.119427 13.145454 324.1953 Dinor-PGD2 1.0210049 0 0 0 0 0 0 0 0 0 13.304209 13.322632 13.215229 13.555667 13.620908 13.631177 13.313166 13.326149 13.508166 0 0 0 12.6548605 12.798471 12.860893 13.328956 13.238404 13.201205 137.0451 C4 H9 O5 6.5600896 14.279684 13.337204 13.323759 14.924025 14.281133 12.586136 15.324251 15.69694 13.450953 12.499846 11.681238 11.863799 12.618615 0 0 12.319389 0 0 13.177731 12.538189 11.731743 15.50736 12.952013 11.47015 0 14.71328 11.664002 192.1004 5(S),6(R)-7-trihydroxymethyl Heptanoate 1.5240097 14.099923 13.939396 13.566411 14.62873 14.211964 12.874405 13.846568 14.625081 13.499597 0 0 0 0 0 0 0 0 0 0 0 0 13.110972 0 12.723234 13.143862 0 0 322.1642 322.1642@1.9090141 1.9090141 13.122019 12.959822 12.771696 13.215685 13.312882 12.580258 13.757078 13.688359 13.272777 13.036001 13.461608 13.056976 12.73047 12.513481 12.785453 12.145932 12.180531 12.294908 12.91008 12.75238 12.962715 0 13.199673 13.0505295 13.170708 13.47624 13.25547 396.1196 8-C-Methylvelloquercetin 3-methyl ether nullnullnull 5.754069 5.754069 16.166319 14.23392 14.528881 16.27923 13.566292 14.505563 15.676095 13.629471 12.054604 15.816833 13.726857 0 0 0 0 0 11.9904585 12.316565 14.1649065 15.519083 0 17.501759 12.811575 12.346514 15.715747 14.053587 14.480537 111.0293 111.0293@6.419078 6.419078 0 0 12.394196 0 0 13.054773 0 0 12.513481 0 0 13.497726 12.385593 13.334972 13.389362 12.874212 13.334273 13.373409 0 0 12.5598545 0 12.413892 13.459688 0 0 13.456996 69.0584 Isobutyronitrile 4.8970585 C02420 12.44061 12.289154 11.77314 13.2946205 12.908205 12.800697 13.283957 13.481673 13.132821 12.485075 11.56081 11.912515 11.699573 12.015415 11.814181 11.776022 11.534789 11.750707 11.496854 11.802516 11.976923 12.934796 12.097045 12.727282 12.448116 12.712956 12.271172 280.0882 FKGK 11 4.7720585 0 0 0 0 0 0 0 0 0 13.174302 13.202737 13.006326 0 0 11.994353 0 0 0 13.067938 12.929998 12.970465 13.71864 12.744623 12.644307 0 0 0 243.1845 243.1845@1.1990064 1.1990064 13.287857 14.125414 14.196448 13.854869 13.899357 14.432737 12.916439 13.461608 14.148715 12.4648 12.617007 13.528454 13.422853 13.637756 13.446438 13.609179 13.802516 13.442554 13.111788 15.916532 15.556506 12.288001 13.662558 13.405274 14.297848 14.4105835 14.576011 255.2917 255.2917@3.8030422 3.8030422 0 12.811173 13.3828945 0 0 13.33818 0 0 13.568788 0 0 13.615055 13.682995 13.814683 13.674634 0 0 0 0 12.302354 13.321083 0 12.723873 13.042515 13.447987 13.70779 13.9683075 202.1391 C11 H22 O S 1.2100074 0 0 0 0 0 0 12.018896 11.878434 12.223398 12.095068 12.067433 12.320236 13.636964 13.644307 13.742204 12.149429 12.185185 0 11.960726 0 12.054265 0 11.775198 12.038233 13.509156 13.703147 13.745464 621.3522 C26 H55 N O15 6.5860767 13.093252 12.3899 11.743572 13.033767 13.190288 11.721099 13.484446 13.661445 11.84235 12.914011 12.859922 11.9675865 12.061372 0 11.824163 0 0 0 12.67132 12.553869 12.274669 13.575185 12.240791 12.3014965 13.240791 12.804938 12.509774 435.3347 435.3347@0.9940047 0.9940047 12.115044 11.961088 12.594791 11.485326 0 11.613329 13.030322 12.293183 11.482304 15.606839 12.796243 12.766322 13.482681 12.512247 12.858563 15.4242325 12.41838 12.46429 13.048827 13.172271 12.939947 13.931107 14.068442 13.881401 13.129928 13.657989 13.199673 498.2685 498.2685@3.8210435 3.8210435 11.5260105 12.224001 0 11.835656 11.647459 11.687813 11.727069 11.403545 12.184565 12.875557 13.143543 13.296916 12.441648 12.251483 12.1848755 0 0 0 13.210367 13.512494 13.336088 0 13.426395 12.989217 12.192909 12.417061 11.83368 400.3185 (±)1,2-Didecanoyl-glycerol (10:0) 1.0680056 0 0 0 0 0 0 13.601887 13.267078 0 13.314866 13.566053 13.57341 12.51939 0 12.706281 13.204112 13.225359 13.237957 14.148794 14.148953 13.993822 13.458406 13.527722 13.547135 13.899922 13.988773 13.883693 581.2644 Streptomycin null 5.8140736 5.8140736 C00413 0 0 0 0 0 0 0 0 0 0 12.703255 12.213408 12.349005 12.024793 13.251778 13.2656145 12.456354 11.884934 0 0 11.855258 0 12.511505 12.512741 12.8976555 13.905199 13.577783 457.4124 C25 H53 N4 O3 2.1690173 13.413761 13.124928 13.621937 13.154027 13.69098 13.831902 13.141309 13.585549 13.346236 13.824462 13.814482 13.88684 13.913918 13.910548 13.906045 13.626051 13.205641 12.773963 11.848622 12.043027 12.145615 13.057485 13.246295 13.6821165 13.584375 13.169925 13.207319 371.0648 371.0648@6.4190526 6.4190526 0 0 11.455327 0 0 12.69588 0 0 0 0 0 13.290163 0 13.341935 13.151333 12.386401 13.452755 13.361533 0 0 0 0 0 13.448891 0 0 13.492354 451.3137 451.3137@1.1870068 1.1870068 13.453527 13.598286 13.489222 13.622509 13.777974 13.691197 0 13.416929 13.282654 12.385593 12.1424265 12.468879 0 0 0 12.138911 11.995414 12.135068 0 0 0 12.027215 12.795634 12.453013 11.726219 0 11.768598 671.4008 671.4008@7.1180787 7.1180787 16.594719 16.275143 16.041424 16.60183 16.66125 16.026827 17.186115 17.231344 16.510424 17.434872 17.509418 17.830812 17.115318 17.12527 17.144798 16.180725 16.19343 16.15278 17.260763 17.58897 17.652607 16.824213 17.648048 17.71906 16.888172 16.922003 16.888885 387.0599 387.0599@6.4220757 6.4220757 0 0 12.369051 12.934796 12.026869 13.086137 0 12.426789 12.059345 0 0 13.456483 12.422327 12.533573 12.296057 13.227315 13.2331705 13.155926 0 11.335949 11.758223 0 11.324743 13.16836 0 0 13.132017 769.6589 769.6589@1.2040068 1.2040068 12.442685 0 12.185185 13.888647 13.919142 13.993381 11.854479 14.338806 14.481169 13.959187 14.039176 14.110809 13.862735 12.424428 12.207015 12.098362 14.36523 14.28829 14.30905 14.575421 14.717623 13.272777 14.32221 14.165771 14.81923 14.929166 14.874644 503.2954 503.2954@2.958029 2.958029 12.079818 0 13.236313 12.208234 12.253848 13.480285 12.271754 12.215837 13.348037 11.754888 11.674191 12.904446 12.459944 12.365775 12.426265 0 0 0 0 0 0 0 12.256799 12.760511 11.577429 0 13.090608 260.0709 Khellin 2.4070208 C09010 0 0 0 0 0 0 0 0 0 0 0 13.774787 13.717998 13.3751745 13.37694 13.510764 13.349696 13.296343 13.676177 13.487212 13.259155 13.874117 13.765389 13.299351 13.82635 13.625595 12.807556 665.377 665.377@6.671084 6.671084 12.381002 11.57033 0 12.360847 0 0 12.755096 13.013148 0 12.666224 12.570567 0 0 0 0 0 0 0 12.22581 12.001408 11.656425 13.570686 11.956375 11.403545 12.495605 0 0 303.2903 303.2903@3.6940398 3.6940398 0 0 0 0 0 11.697836 0 0 0 0 0 0 13.42088 13.380461 13.378295 0 0 0 0 0 12.385863 0 12.150382 11.878434 0 11.428884 0 250.1238 250.1238@1.6250108 1.6250108 12.0525675 12.377481 0 12.756972 12.465311 13.292609 12.730045 12.180531 13.372594 0 0 12.838219 12.404876 12.413628 13.161604 12.500095 12.914572 12.7893305 12.85292 12.8191805 12.674854 0 12.623425 12.899547 13.34374 0 13.533817 599.2758 8-Hydroxydihydroergotamine null 6.5540776 6.5540776 0 0 0 0 0 0 0 0 0 0 12.974952 13.687923 13.857787 12.519637 0 0 11.616549 0 0 13.318119 13.611025 0 14.210519 13.90115 12.556505 13.694467 0 577.6523 577.6523@3.7270405 3.7270405 13.973608 14.146887 14.148953 14.095562 14.05833 14.142346 13.979782 14.016459 14.017157 14.070289 13.277868 14.052822 14.154581 14.058077 14.187043 14.343602 14.084476 14.227015 13.971454 14.241463 14.111788 0 14.168673 14.246518 14.185185 14.203118 14.254069 827.5079 827.5079@5.750069 5.750069 0 11.925925 12.261802 11.843921 11.505315 12.443462 11.761967 0 12.526744 12.480033 12.602931 13.210824 12.990104 13.08298 13.083147 12.742309 12.846665 12.891404 12.635491 12.7509165 13.125897 0 13.096879 13.3758545 12.957646 13.294045 13.61563 150.0895 150.0895@2.1630177 2.1630177 13.403944 12.146887 12.162076 0 13.722914 0 0 0 0 0 0 0 12.287712 11.873445 0 11.91998 11.832495 12.104271 0 0 0 0 0 13.095726 12.472436 0 0 334.0985 Penicillin G null 2.7280254 2.7280254 C05551 0 0 0 0 0 0 0 0 0 11.424691 11.642052 12.100662 11.527966 12.742098 12.862444 12.777461 13.341518 13.400479 11.612408 12.017852 12.230321 0 12.0199375 11.979425 0 0 0 706.5897 706.5897@1.049005 1.049005 12.966505 12.6956625 12.689999 12.835655 12.665337 12.7334385 13.086302 12.839204 12.935902 12.775405 12.850383 12.78177 12.964882 13.083978 13.0652485 13.065921 12.968667 12.771696 13.513234 13.303495 13.549786 12.631178 12.426527 12.743782 12.951831 12.961811 13.061202 262.1258 C9 H12 N9 O 1.1770003 0 0 0 0 0 13.572819 0 0 0 13.327552 13.845098 13.973608 12.078151 12.485327 13.248224 13.061034 13.69414 13.810471 12.334273 12.509033 13.493231 12.537947 13.624339 13.120725 0 12.028597 0 276.1601 276.1601@1.1820062 1.1820062 13.02098 13.69098 13.763938 13.856133 13.697077 13.77489 13.376125 13.498475 13.30592 12.3899 12.929812 12.988329 0 0 12.208234 13.299208 12.783203 12.609871 13.134266 13.381543 0 12.859341 13.148477 13.163335 13.622052 13.989573 0 797.5237 PS(18:3(6Z,9Z,12Z)/19:1(9Z)) 1.0970054 13.641713 13.667776 13.581671 13.621822 13.637756 13.694793 13.723554 13.638888 13.692397 13.047465 13.024794 12.890644 13.540854 13.383569 13.480033 13.4618635 13.573647 13.566173 13.226864 13.164279 13.260331 12.972441 13.6754055 13.612292 13.049169 13.494605 13.437231 525.5109 525.5109@2.5610251 2.5610251 12.167418 12.21128 12.391781 11.9181185 11.921842 12.199672 12.6708765 12.460967 12.735768 12.52821 12.489346 12.717463 12.802919 12.77561 12.630722 12.268834 12.364956 12.214622 0 0 11.452242 11.406205 11.980853 11.926296 13.2579775 13.469642 13.549786 403.0557 403.0557@6.4120765 6.4120765 16.925463 16.308107 16.02568 16.800508 17.09092 15.25477 16.906609 17.223597 15.992274 16.588451 16.908873 14.326077 16.103903 11.436711 11.349281 15.419236 13.046101 12.638662 16.76892 16.297688 15.9214 17.589504 16.089367 12.926851 16.571796 16.519512 13.08348 252.1571 Hexazinone 1.6730117 C10926 15.028122 14.685461 14.625137 15.077149 15.2096815 14.844069 15.376193 15.467765 15.051677 13.726749 14.337762 13.943797 13.832396 13.687486 14.015763 12.65955 13.077985 13.116019 13.933322 14.087711 13.592807 14.697402 13.859146 14.098114 14.86945 14.775147 14.866699 355.0703 355.0703@6.4180813 6.4180813 0 0 0 0 0 0 0 0 0 0 0 12.606174 0 13.387209 13.306347 0 13.094078 13.167261 0 0 0 0 0 13.130249 0 0 13.218261 310.2482 Methoprene (S) 1.003005 C14308 15.186694 15.399012 15.41012 15.079735 15.0625515 15.131174 15.591376 15.803299 15.839868 0 0 0 0 0 0 0 0 0 0 0 0 12.133463 12.426527 12.515454 0 0 0 677.3248 C27 H37 N18 O4 nullnullnull 0.9870046 0.9870046 14.9345665 14.905011 14.982414 15.386065 15.38603 15.444141 15.041146 14.944025 15.04887 14.931152 14.723128 14.83289 14.900442 14.902845 14.872002 15.03686 14.931152 14.93346 15.723289 15.709649 15.734497 14.988862 15.227955 15.223248 15.417128 15.438954 15.4839735 606.1353 606.1353@6.346075 6.346075 12.129283 12.234518 12.724727 12.412306 12.923698 12.650379 12.419697 13.146886 13.029804 12.134426 13.221133 12.6530695 12.438792 11.93627 12.008429 11.502831 11.670213 11.697836 12.076482 12.181773 12.403544 11.950556 13.2321205 12.460967 12.056638 12.185804 12.43202 326.2442 326.2442@1.0860056 1.0860056 14.137873 14.238554 13.007202 12.951831 12.876901 13.443332 12.802919 12.470658 14.262022 12.906515 12.759056 12.714246 11.985129 0 12.364134 12.730045 12.700223 12.775199 0 0 0 12.597354 13.094902 12.969566 12.66977 12.625024 12.643856 737.941 737.941@7.4150786 7.4150786 14.6308365 13.72035 13.541218 14.63004 14.646277 13.901904 15.19975 15.29953 13.935073 15.902187 15.988773 15.634471 13.764768 15.059513 15.033294 13.540976 14.297345 14.323478 15.70493 14.764197 15.488563 15.163335 14.164828 15.584464 15.10099 15.138792 14.90327 503.184 Naloxone-3-glucuronide 1.0870054 13.334831 13.332456 13.451468 12.952013 12.753008 12.910456 12.664448 12.638209 12.577665 12.415213 12.588481 12.4759865 12.826151 12.795431 12.841957 12.877092 12.919422 12.777872 0 0 0 11.866892 11.653293 12.060358 12.081151 12.11894 11.945809 802.4832 802.4832@1.0950066 1.0950066 13.560929 13.606058 13.718211 13.652061 0 13.594908 13.507919 13.66111 13.640809 12.929998 0 0 13.496978 13.4012785 13.587777 13.656313 13.666001 13.401679 13.533573 13.591171 13.642503 13.117319 0 13.531625 13.571515 13.519145 13.477884 262.1197 262.1197@1.1780044 1.1780044 13.422328 0 13.601422 13.675737 13.628787 12.403544 13.22957 13.247928 0 13.44074 13.843332 14.095644 12.078151 12.611947 13.30777 13.778283 13.851554 13.979336 12.561288 13.34263 13.607562 12.773139 13.762071 13.768081 0 12.551228 0 463.3511 D-Glucosyldihydrosphingosine 1.0030048 C03858 12.285401 12.197524 12.40168 12.21614 12.3103285 12.332037 12.122181 12.769838 12.405407 12.431498 12.504074 12.614019 12.418643 12.484571 12.43541 12.377481 12.435149 12.357827 12.688469 12.750078 12.641375 12.804736 12.968307 12.891214 12.936454 12.7844305 12.776639 413.1703 413.1703@2.8140264 2.8140264 0 0 0 0 0 0 0 0 0 0 0 0 0 14.017678 14.0754795 15.030667 14.243248 14.362971 0 0 0 0 0 14.092923 0 0 14.110564 559.3196 559.3196@4.202049:2 4.202049 16.466873 16.3023 16.249723 16.596205 16.641558 16.26327 16.955786 16.980173 16.511568 17.644842 17.636759 17.433691 16.727522 16.747223 16.748219 15.593012 15.601626 15.5832 17.572796 17.448536 17.436785 18.14097 17.38906 17.353716 16.70663 16.637388 16.583376 134.0732 134.0732@1.0910047 1.0910047 0 13.0505295 0 13.033079 0 13.0803175 0 13.108688 13.042002 12.734921 12.581906 0 13.039605 13.036001 13.024794 13.140351 12.831901 12.950008 12.154184 12.23062 12.266787 12.744204 13.1851845 13.298922 13.272631 0 13.116668 380.2883 380.2883@6.560079 6.560079 13.378972 13.392988 13.063732 13.401546 12.974772 12.8008995 13.347067 12.8241625 12.40886 12.251779 12.498849 11.584023 13.405009 0 11.648357 12.761344 12.367414 12.648132 12.522581 12.543274 12.9003 0 12.967046 11.581671 13.700332 13.712204 0 779.5706 779.5706@1.143006 1.143006 13.231221 13.188898 13.39178 13.500592 13.297632 13.425478 12.879967 12.854479 13.034111 12.715319 12.449664 12.5364895 11.444497 11.538189 11.590118 13.130892 13.056638 13.00843 0 0 0 11.866892 12.749451 12.417589 12.738726 12.77087 12.731318 700.2235 C31 H40 O18 2.7440252 0 0 0 0 0 0 0 0 0 14.1815405 14.008516 14.936454 14.603337 13.682995 14.7688055 13.92407 14.403678 14.3180485 13.45956 13.48079 0 13.193679 0 14.509156 0 0 0 544.3158 Prorepensin 8.293082 14.164042 14.630211 14.401612 14.296629 14.068946 13.7485075 14.295697 13.926575 14.302068 0 0 13.2526655 13.899829 0 0 0 11.786269 0 13.153394 13.710591 14.0199375 0 14.131133 11.841564 14.199059 14.842056 11.897845 381.2154 Symlandine 5.349067 C10408 0 0 0 0 0 0 0 0 0 12.1605015 12.11894 11.863411 0 0 0 0 0 0 11.811777 11.602235 11.898979 12.811976 11.914759 11.751544 0 0 0 688.4836 688.4836@4.95606 4.95606 14.767253 14.67049 14.685679 14.713816 14.748245 14.755044 14.711344 14.684693 14.69158 14.619533 14.672315 14.693486 14.716551 14.7509165 14.776844 14.823118 14.738514 14.722007 14.734128 14.740623 14.802719 14.662502 14.748455 14.654525 14.658826 14.744413 14.695718 949.6274 949.6274@0.9660034 0.9660034 11.638888 11.747773 11.701306 12.8902645 12.7086525 13.048317 11.332037 0 0 12.266493 11.909518 11.953833 0 0 0 12.035486 11.76072 11.846273 0 0 0 12.905011 13.241686 13.54846 11.697401 11.524542 11.617468 636.4826 636.4826@1.0700053 1.0700053 12.868244 13.489596 13.559018 13.246444 13.269126 13.470659 0 12.662891 12.808964 12.812779 12.846274 12.892733 13.116668 13.119103 12.988862 13.174458 13.102961 13.179599 0 0 0 12.585901 12.967767 12.809769 12.798067 12.733015 12.85837 564.2752 564.2752@4.1910486 4.1910486 0 11.437753 11.616549 0 0 0 11.494855 11.631633 11.918491 13.08165 13.116181 13.321223 12.258271 12.32221 12.415741 0 0 0 13.175238 12.888933 12.919422 12.174926 13.132982 12.790145 12.1430645 11.98121 11.979425 681.3554 681.3554@1.1220058 1.1220058 0 14.767408 14.795734 15.422984 15.434336 15.442554 13.440351 14.836593 15.095067 14.239674 0 0 14.763576 14.800597 14.83452 14.954787 0 14.822272 0 0 0 0 0 15.33804 15.574564 15.579346 15.6107645 791.6176 791.6176@0.9700045 0.9700045 12.08912 11.824561 11.700439 12.532356 12.690654 12.357001 12.10296 12.41838 11.994707 12.615859 12.814382 12.221586 12.317978 12.222191 12.208843 11.849796 11.866892 11.768598 12.553629 12.280191 12.960002 11.815383 12.076147 11.703903 12.959822 13.096716 13.207167 515.2938 515.2938@3.9290438 3.9290438 15.260184 14.887601 14.769321 15.237173 15.227202 14.968667 15.576396 15.704011 13.581906 16.072132 16.052715 13.935073 15.170356 15.2225685 15.224303 14.271754 12.946359 14.241536 15.89709 15.816159 15.779797 16.241537 15.836148 15.70412 13.884265 13.856328 13.731849 499.2975 499.2975@2.0160158 2.0160158 12.639793 12.676619 12.7893305 13.034283 13.030149 13.00387 12.651052 12.756139 12.6341305 12.265908 12.337064 12.340685 0 11.536247 11.549304 12.200592 12.22942 12.208234 12.623653 12.605711 12.601539 12.414948 12.567481 12.718319 13.081483 13.137312 13.12509 691.3986 Chivosazole F null 4.5610538 4.5610538 C15733 0 0 0 0 0 0 0 0 0 13.129284 13.052737 13.0916 12.313167 0 12.380462 0 0 0 13.047295 12.966505 12.94855 13.083147 12.8394 12.814182 11.954923 12.417325 0 287.2825 287.2825@3.9370434 3.9370434 15.331616 17.761402 19.095953 14.795075 14.361806 18.38068 15.1577015 14.459624 19.643478 15.545899 15.788668 19.596045 19.594458 19.509197 19.477365 18.768478 18.852571 18.73797 13.512124 18.630459 18.713099 0 17.408794 18.635214 20.624212 20.691072 20.538443 134.0936 134.0936@1.217007 1.217007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.871136 0 0 0 296.2044 296.2044@1.0620061 1.0620061 12.766529 0 12.845685 11.694793 11.559855 12.583788 0 0 12.713172 0 11.856037 11.669329 0 11.38694 0 0 12.811976 11.962895 0 0 0 11.820977 12.03686 11.838416 12.715962 12.5992155 12.779308 449.3695 449.3695@1.170006 1.170006 12.604785 12.5919895 12.72366 13.077484 12.9710045 12.924255 12.816983 12.491602 12.608717 12.673088 12.731532 12.883788 12.611947 12.561526 12.548821 12.571279 12.748611 12.7334385 12.632314 12.870557 12.743361 12.468115 12.718533 12.807757 12.875173 12.773552 12.991877 613.5622 613.5622@0.99600476 0.99600476 13.007728 13.164592 13.340129 12.769838 12.797256 12.540855 12.746094 12.732803 11.711237 12.891594 12.859535 12.59549 12.8241625 12.010529 11.616089 13.682446 13.49373 13.545085 12.136671 12.114067 12.038919 13.293184 13.390841 12.388018 12.941964 13.021848 13.035659 252.1399 C14 H21 Cl N2 1.0270061 0 0 0 0 0 0 0 0 0 12.580729 12.526255 12.43593 12.253848 12.140191 12.046442 0 0 0 0 0 0 0 13.152286 13.058669 13.513604 13.608602 13.613443 790.5528 790.5528@5.2840633 5.2840633 14.380123 14.331407 14.301853 14.360298 14.4105835 14.371777 14.393927 14.3379 14.34277 14.179442 14.126704 14.129203 14.285041 14.216517 14.2785225 11.515207 14.111625 14.183325 14.227541 14.145615 14.176484 14.067939 14.168986 14.161289 14.159714 14.174146 14.174301 322.1626 322.1626@2.0700161 2.0700161 12.563672 13.209301 12.288001 13.46148 12.76176 12.49085 13.887696 14.044907 12.779924 13.656201 13.745884 12.776022 13.113906 12.226412 12.23392 11.560332 11.593391 11.761135 13.336506 12.620449 12.749451 14.09317 13.369052 13.380054 12.893111 13.527599 13.445662 474.2873 474.2873@1.044004 1.044004 12.308054 12.296343 12.169925 0 0 0 12.069785 0 0 11.619304 0 11.621136 0 0 0 13.2388525 0 0 12.160186 12.023754 12.1478405 0 0 12.487589 0 0 0 161.0862 Boschniakine 1.2690051 C09915 0 0 0 0 0 0 0 0 0 13.581671 13.51459 13.864476 13.3695965 13.337065 0 12.63004 13.431368 13.216291 13.2209835 13.712097 13.375718 13.208844 13.374767 13.308623 0 0 0 296.1892 296.1892@1.063004 1.063004 12.7911625 0 0 11.801708 11.469642 12.583788 0 0 0 0 11.735979 11.669329 0 11.703903 0 0 0 12.036174 0 0 0 11.733863 11.603163 11.838416 12.715962 12.5992155 12.779308 785.4017 785.4017@1.0120047 1.0120047 11.296916 11.963258 12.101647 11.622968 11.532843 12.03686 12.364681 12.379649 12.831901 12.238405 12.295769 12.61356 13.299351 13.227616 13.118292 12.717247 12.66822 12.752798 0 0 0 11.560332 12.051209 12.407533 12.356727 12.4759865 12.550025 862.2365 862.2365@6.78608 6.78608 13.644758 13.895764 13.607908 13.69512 13.543999 13.233769 13.426003 0 13.235865 12.877667 12.908017 13.011927 13.456739 11.951284 11.768598 13.463268 12.365775 12.0871315 12.131536 12.562959 12.700656 0 13.123637 12.830119 13.788922 13.827839 12.828335 288.2307 4,12-dihydroxy-hexadecanoic acid 1.1480072 0 0 0 0 0 0 0 0 0 13.346375 13.381543 13.605363 13.017853 12.767771 12.850968 12.729408 12.9305525 12.908393 13.2843895 13.412041 13.128316 13.086468 13.224906 13.341241 13.546773 13.620678 13.570449 276.1908 276.1908@1.1100059 1.1100059 12.267664 12.479527 12.480033 12.710377 12.94855 0 0 12.743151 12.393927 0 13.093583 0 12.6564245 0 12.917745 0 12.505315 12.154502 0 12.8241625 0 12.814382 0 13.430452 0 0 0 751.3978 > limit nullnullnull 0.9770045 0.9770045 12.666889 12.7893305 12.601539 13.699246 13.808965 13.7248335 0 13.598286 11.863411 13.572937 13.693051 13.647459 0 13.988685 13.536976 13.153076 13.197217 13.043027 0 0 0 13.517055 0 12.430714 0 0 0 384.0267 NS 1619 5.5200663 C13833 12.765699 12.555787 12.536247 12.848232 12.834471 12.588481 12.99859 12.939763 12.646109 12.753217 12.735768 12.5398855 12.424166 12.145615 12.306062 11.693487 11.798066 11.917746 12.778693 12.726005 12.695229 13.133142 12.616549 12.628219 12.730895 12.745674 12.565816 1098.4521 > limit nullnullnull 1.0870054 1.0870054 13.148635 13.14003 13.365776 13.197678 13.053417 13.22068 12.521111 12.111462 12.49085 12.123152 11.800496 11.908768 12.448374 12.523562 12.530407 12.685406 12.595957 12.459687 0 0 0 11.513234 11.808965 12.115044 11.923327 12.012625 12.24377 388.2096 methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-8E-octadecenoate 1.0280057 0 0 0 0 0 0 0 0 0 11.595724 11.5265 11.31345 11.312316 11.463013 0 0 0 0 13.14641 13.235266 13.08514 12.898789 13.3695965 13.276415 12.734075 12.819979 12.876133 191.1308 191.1308@1.1090058 1.1090058 11.948732 11.803728 11.946175 11.799687 11.525031 11.688688 12.539401 12.43593 12.712097 12.132179 12.434367 12.348452 12.82635 12.735344 12.800495 12.451211 12.511999 12.482555 0 0 0 11.514714 11.934796 11.796851 12.965964 13.042856 13.040118 797.463 797.463@5.80907 5.80907 12.774787 0 0 12.7625885 12.818182 0 13.396872 0 13.478895 13.109504 13.64993 14.060358 13.557105 13.650042 13.672757 0 0 0 13.277142 13.250743 13.627192 0 13.866023 14.100333 13.436711 13.69512 14.035486 479.1998 479.1998@1.0870057 1.0870057 19.268538 19.359993 19.397635 18.768236 18.706125 18.811857 18.56187 12.8235655 18.647655 18.343824 18.267591 18.323635 18.747442 18.724068 18.757301 18.907099 18.806719 18.840332 12.903504 12.973877 0 17.730299 18.126947 18.127077 17.917168 0 17.978498 581.2643 Streptomycin null 5.813076 5.813076 C00413 0 0 12.209759 0 0 0 0 0 0 0 12.703255 12.213408 12.432803 12.667998 13.251778 13.235715 12.456354 11.884934 0 0 11.855258 0 12.511505 12.907641 11.942515 13.905199 13.577783 56.0633 56.0633@1.0480052 1.0480052 13.4105835 13.104107 0 0 13.385188 13.603046 0 0 13.290882 13.990548 13.916906 0 0 0 0 0 0 0 13.014718 0 13.106563 13.641148 0 13.918304 0 0 0 278.2218 9E,12Z,15Z-octadecatrienoic acid 1.0050048 12.895197 12.73619 12.804131 12.300067 12.644532 12.774992 12.998942 13.231071 13.197217 0 12.0358305 0 0 0 0 0 0 0 12.253256 12.479527 0 0 12.164278 12.312032 11.922213 0 11.596655 129.1517 129.1517@2.7600253 2.7600253 12.49035 15.806525 15.386165 12.813581 0 14.839105 0 13.316281 15.694439 15.723261 0 14.957012 14.9019985 12.033422 13.226714 13.383703 12.915692 12.833681 0 0 15.7038765 15.719121 15.985753 14.7690115 13.53649 13.995856 14.583788 297.3385 297.3385@3.7280407 3.7280407 0 12.936087 12.848036 0 0 12.271463 0 0 12.54158 0 0 13.161289 12.49035 13.226864 13.132821 13.231671 13.089948 13.051888 0 0 0 0 12.895954 13.108035 0 12.729196 12.526255 479.3086 479.3086@1.0460057 1.0460057 0 11.817384 12.2425785 0 11.953105 12.112439 12.423379 12.372866 12.259154 11.915505 11.505315 12.307201 12.422065 12.335948 12.027215 0 11.523071 11.43202 13.731425 13.578961 13.589885 0 0 11.836445 13.732592 11.881878 13.605711 54.0463 54.0463@1.0580053 1.0580053 11.564149 0 11.527966 0 11.805743 0 0 0 0 0 0 12.201511 11.79604 12.130893 0 0 12.210671 11.749869 12.776022 0 13.364135 11.80816 13.0916 11.782998 13.459303 0 0 559.3204 559.3204@4.110047 4.110047 14.200669 14.0057125 13.982369 14.433129 14.349143 14.078651 14.687211 14.639059 14.307273 15.119103 15.113906 14.993071 14.471294 14.444561 14.480474 13.472691 13.444239 13.554709 15.016026 15.130007 14.931338 18.14097 14.949234 15.024491 14.535153 14.528943 14.383029 470.3423 470.3423@1.1970067 1.1970067 0 0 0 13.157978 12.939213 12.048487 12.6548605 12.489346 12.593157 12.789738 13.351768 13.845294 12.090112 12.063059 12.2218895 0 12.356177 0 13.303923 12.715319 11.916253 13.357826 12.064405 12.329797 0 0 0 308.2176 308.2176@1.2760072 1.2760072 13.293184 13.484822 13.426919 12.363862 12.398744 12.79157 12.778693 12.545447 12.701523 0 12.0378895 12.900489 11.940681 12.611486 12.774375 12.842547 14.031529 13.806851 11.991522 12.662445 11.997886 12.384244 13.014369 12.275542 13.821076 12.666224 12.817983 414.3693 MG(0:0/22:0/0:0) 1.0440055 0 0 0 0 0 0 0 0 0 12.076816 12.118617 12.229119 12.410717 12.25886 12.363587 12.556026 12.386131 12.518407 12.884933 12.779924 12.733227 12.1443405 12.501339 12.37232 12.322491 12.588246 12.325586 448.1415 Haplanthin 3.8930435 13.026524 12.934613 13.034627 12.934796 12.987265 12.792587 12.860505 13.004571 12.712956 12.650603 12.650153 12.491101 12.777256 12.833284 12.783612 12.783612 12.809365 12.718533 11.691744 11.66578 11.645658 13.103943 12.446825 12.428622 12.662001 12.480537 12.734498 559.3208 559.3208@3.4470363 3.4470363 0 0 12.844117 13.113417 13.055114 13.11358 13.645884 13.331337 13.195372 14.354525 14.343324 14.194835 13.776947 13.489096 13.815684 0 0 0 14.31713 14.459495 14.081651 14.089865 14.1062355 14.383974 13.688359 13.66289 13.610448 735.1477 C36 H15 N16 O4 6.570077 12.998414 0 0 0 0 0 0 0 0 13.817484 0 12.788514 13.155609 12.159241 12.111462 12.8287325 12.217049 0 13.821076 13.623424 0 13.763835 13.337761 12.304636 12.267372 12.071463 0 697.4904 697.4904@0.9710048 0.9710048 15.536005 15.517085 15.596394 15.494949 15.533269 15.574889 15.684667 15.571426 15.682446 15.296808 15.221739 13.254438 0 15.695174 13.612753 15.842202 15.702904 15.734287 15.988951 15.958462 15.979291 15.684174 15.923072 13.050359 15.928888 15.98602 16.000946 212.045 2-Hydroxyxanthone 1.3940091 13.236464 13.022541 13.069283 12.048147 0 11.795633 12.195988 12.162076 11.846273 11.463013 0 0 11.426788 0 11.670213 12 11.87229 12.007378 0 0 0 11.804534 0 11.795228 0 0 0 371.2506 371.2506@3.2010334 3.2010334 0 0 11.793603 0 0 11.910644 0 0 12.109831 0 0 12.375312 12.334553 12.41257 12.491101 12.218261 12.237209 12.2946205 0 12.127671 12.570331 0 12.519881 12.770664 12.572463 12.732167 13.069283 823.4761 823.4761@5.451066 5.451066 11.662667 0 0 11.876901 11.806952 11.854479 12.00176 11.830911 12.211584 12.850578 12.867473 13.165535 12.696097 12.719603 12.757182 0 0 11.9661455 12.951831 12.956376 13.061541 12.376124 13.063227 13.321083 12.466841 12.479275 12.702822 622.3758 C40 H50 N2 O4 0.9810054 12.941414 12.451211 12.564388 13.356315 13.278014 13.115532 12.676619 12.569143 12.53406 12.49035 12.447342 12.497851 12.41204 12.321082 12.301782 0 0 0 11.38694 11.364135 0 11.414157 11.539643 11.45892 11.424167 11.3663225 11.534789 451.2958 451.2958@1.1880064 1.1880064 13.283523 13.986909 13.466842 13.984241 13.839598 13.372185 0 0 0 12.789738 12.591757 13.009129 12.16302 12.203041 12.11959 12.938477 12.869016 12.740202 11.348728 11.67154 0 12.916439 13.368097 13.297346 12.438012 12.424428 12.636172 671.9028 C24 H2 N O23 7.1180787 15.609005 13.9108305 15.067561 15.654384 15.677059 15.045546 16.216179 14.841318 14.870702 16.434092 16.562332 15.884981 16.183325 16.143503 16.147902 15.204418 14.795329 14.776639 16.75511 15.898979 16.67831 16.339136 16.679604 16.74281 15.92284 15.984707 15.872267 134.0204 Diglycolic acid 5.864077 12.7463045 12.110809 11.617926 12.616549 12.916812 0 13.083646 13.2179575 11.697836 12.559377 12.543514 0 0 0 0 0 0 0 12.666002 12.187662 11.817783 12.718747 12.020633 11.491352 12.375854 12.1130905 0 625.2769 C19 H33 N18 O7 1.152006 11.579315 12.145932 12.251187 0 0 0 11.73978 11.804131 12.191059 11.82774 11.710806 11.95819 12.83743 12.687158 12.647458 12.353973 12.25886 12.250891 0 0 0 11.751963 12.078485 12.253848 0 0 0 190.0776 190.0776@5.9960766 5.9960766 12.630722 12.290594 12.027906 0 12.30121 0 13.190288 13.290882 12.637982 13.169611 12.986376 12.60061 12.503825 12.262976 12.213104 0 0 0 0 0 0 12.856232 12.448374 12.423379 12.284824 12.323899 11.965063 383.2147 Lys Ser Lys 2.7350254 12.072132 12.241685 11.995767 12.295482 12.24941 12.435149 12.569381 12.768598 12.410981 12.6807995 12.486333 12.596422 12.043368 13.149589 13.063564 12.83605 12.844314 12.969926 12.697402 12.569381 12.58684 12.604321 12.564626 12.982994 12.489346 12.704336 12.393122 606.5582 606.5582@1.0440053 1.0440053 12.606636 12.747563 12.435149 13.170082 13.207319 13.080817 0 0 0 13.364955 13.122828 11.733439 0 0 0 12.921284 12.610794 12.095397 0 0 0 12.957828 12.923142 12.699789 0 0 0 369.287 369.287@1.0810052 1.0810052 12.627535 12.526988 12.538431 12.756765 12.8223715 12.845882 12.507299 12.410717 12.628901 0 0 0 11.658657 11.945444 11.762797 12.317978 12.476239 12.574829 11.776844 11.969747 12.205182 0 0 12.292033 12.315433 12.192909 12.131857 578.4172 578.4172@4.4850526 4.4850526 15.216368 15.260368 15.215381 15.215039 15.39744 15.315432 15.203386 15.264772 15.346341 15.189516 15.237173 15.148517 15.31299 15.240418 15.350388 15.4012785 15.271134 15.22942 15.292897 15.210405 15.307556 14.940223 15.18251 15.273396 15.332212 15.165299 15.242058 756.3405 756.3405@0.9910046 0.9910046 15.206594 14.939441 12.198138 13.434759 15.500094 13.324322 15.305349 15.177615 15.109913 12.312883 15.001628 14.999075 12.476998 15.236201 15.174107 12.645883 15.212687 14.863073 12.623881 16.206995 13.12509 12.5840225 15.225395 15.382015 14.3551445 15.521202 15.556476 706.1424 706.1424@6.7990775 6.7990775 12.932768 13.543273 13.136029 12.894817 12.775199 12.786065 12.85662 0 12.967767 0 0 12.400879 12.851748 0 0 12.756972 11.394999 11.470658 0 13.066426 13.258861 0 12.703255 12.086468 13.025139 13.134106 12.083479 106.0416 106.0416@5.6350803 5.6350803 0 12.333714 12.7243 0 0 12.884933 0 0 12.992585 0 12.434367 12.904446 0 12.610794 12.667998 12.18797 0 12.1702385 0 0 12.699356 0 12.992229 13.063564 12.409126 12.353698 13.012624 262.1448 262.1448@1.2220067 1.2220067 12.914198 12.744413 13.177887 13.244512 13.272339 13.282509 12.754679 0 12.677499 0 0 12.437492 12.070792 0 11.78831 12.973159 12.858175 12.904822 12.551469 0 0 12.331198 12.693922 12.613329 13.110646 13.01959 13.18317 145.0537 145.0537@1.7970148 1.7970148 12.24109 12.42259 0 0 12.334832 12.173053 13.099513 12.952742 12.831702 12.457125 12.356453 12.156714 12.228818 12.23302 12.096056 0 0 12.262389 12.062383 12.14625 0 0 0 12.321082 12.543514 12.54834 12.486835 302.2433 302.2433@1.0760053 1.0760053 12.894249 12.8008995 12.838219 13.1323395 13.048317 12.869594 12.987619 12.535762 13.02098 12.83881 12.651725 13.068947 11.66578 11.360298 11.549304 13.013671 12.884933 12.74273 0 0 0 13.014892 13.056638 13.215987 12.752589 12.693051 12.770664 530.2677 530.2677@1.0930055 1.0930055 0 0 0 0 0 13.4534 0 13.484949 13.521232 0 12.848232 12.76176 13.297489 0 13.069115 13.414818 0 13.165378 11.957102 12.273795 0 0 13.224303 16.224907 13.183945 13.239152 13.053078 396.1938 396.1938@1.054006 1.054006 12.799686 12.895007 12.58684 0 12.366049 13.187508 13.113906 13.014195 13.118941 12.744204 12.628901 12.549785 12.904259 12.853115 12.770251 12.960363 0 0 12.255915 12.370959 12.582377 12.626849 12.940864 13.128477 13.0183735 13.170551 13.189516 571.2667 571.2667@1.2160076 1.2160076 12.381002 12.452756 12.516439 0 0 0 0 11.316847 11.440869 0 0 0 12.706713 12.81298 12.73957 12.349281 12.300638 12.381543 0 0 0 11.610102 12.059345 12.057314 0 0 0 590.4454 Spheroidene 1.261007 C15900 0 0 0 0 0 0 0 0 0 12.995591 13.273942 13.0912695 12.911016 13.15276 12.9353485 12.598983 12.371505 12.512493 13.203347 13.053078 13.231971 0 13.256061 13.160974 0 0 0 1016.5854 > limit nullnullnull 1.0530051 1.0530051 11.727921 11.929258 12.089782 12.236612 12.241388 12.265029 11.831307 11.551708 12.0358305 11.836051 11.919235 12.0525675 11.884171 12.139872 12.055961 12.43202 12.090774 12.207624 12.7911625 12.979604 12.905951 11.557464 12.308339 12.36304 12.582848 12.425478 12.507794 634.3773 Digitoxigenin bisdigitoxoside 5.1410613 16.228424 16.062342 14.842743 16.347431 16.364511 16.080381 16.6403 16.682405 16.322227 17.149946 17.178246 17.074686 16.664669 16.694712 16.656452 16.149073 16.142406 16.145355 17.109545 17.007465 17.064121 17.454556 17.12028 17.124111 17.046965 17.057528 17.016546 280.2384 280.2384@0.997005 0.997005 12.449922 13.029978 12.447342 12.119913 12.800091 12.138911 12.715748 13.080484 12.547136 13.390707 12.286557 13.291027 13.1605015 13.244215 13.210519 12.382625 12.302925 12.425741 0 0 11.315716 11.913263 12.116669 12.211888 13.336925 13.338458 12.415477 195.1447 195.1447@1.6160111 1.6160111 0 12.108851 0 0 12.526988 0 12.79685 12.804131 12.575776 0 12.20671 12.449408 12.112439 0 12.515946 12.425216 12.403011 12.096056 11.798472 11.795228 12.010529 12.917372 12.105581 12.236911 13.082482 13.026869 12.919049 657.5334 657.5334@1.0760059 1.0760059 12.3553505 12.248817 12.320236 12.648358 12.557703 12.573884 11.731743 11.733863 11.591522 12.938661 12.8403845 12.666224 0 0 0 12.491352 12.595723 12.384513 0 0 0 13.047465 13.214927 13.052059 12.39714 12.629129 12.543514 365.241 C15 H18 N12 1.262007 0 0 0 0 0 0 0 0 0 12.418643 12.397675 12.267372 11.849405 11.639792 0 0 0 0 12.398477 12.117643 12.2620945 12.046101 11.916626 12.050529 0 0 0 397.0809 397.0809@6.4010754 6.4010754 0 0 11.391243 0 0 12.264149 0 0 0 0 0 12.8902645 0 12.477758 12.428098 12.010529 12.750078 12.650827 0 0 0 0 0 12.786474 0 0 12.9474535 284.1266 284.1266@1.2290068 1.2290068 13.014195 13.118941 13.313166 12.957464 12.970825 13.120076 12.789534 12.63934 12.802719 12.094407 12.088788 12.370959 12.357277 12.379378 12.41996 12.704553 12.856232 12.6708765 0 0 0 11.950556 12.4759865 12.552188 12.979424 12.95365 12.995591 847.4796 847.4796@1.0860056 1.0860056 13.001232 13.280046 13.029459 12.948915 12.664003 12.632769 12.045077 12.043711 12.06609 11.994353 0 12.082481 12.1424265 12.204572 12.051209 11.780129 11.492354 0 0 0 0 0 11.67772 11.672425 12.454042 12.323618 12.380731 767.3935 767.3935@0.9890047 0.9890047 0 11.879583 11.711666 11.939946 12.178976 12.602931 12.215837 12.293758 12.687595 12.554589 12.501837 12.562481 12.346791 12.356727 12.273213 12.417061 12.246445 12.168359 12.5727005 12.826151 12.909518 12.393927 12.984596 12.948367 12.888554 13.016112 13.069786 599.2758 8-Hydroxydihydroergotamine null 5.8120613 5.8120613 0 0 0 0 0 0 0 0 0 0 12.331476 0 12.077817 11.931477 11.378837 0 11.627989 11.909893 11.82257 0 0 0 0 11.64611 0 11.314017 11.836051 413.0753 413.0753@6.41406 6.41406 0 12.21614 12.366322 12.752171 11.51422 13.934705 12.195373 12.474974 13.988596 0 11.443461 13.619074 13.67816 0 0 13.598168 12.480537 12.16302 11.320801 14.048572 11.797662 14.557763 13.79989 12.723873 12.912703 14.330216 12.6341305 283.3228 283.3228@3.9040449 3.9040449 14.524787 0 0 0 14.298348 0 14.5216 0 0 0 0 0 0 15.527232 15.438467 15.393625 15.345024 15.507546 0 0 0 14.27263 0 14.767564 14.552729 0 15.442069 794.4937 794.4937@1.0630052 1.0630052 12.168986 12.904634 12.972441 12.817583 12.956013 12.923328 13.095891 12.886268 13.102139 12.66111 12.622738 12.683653 12.838022 12.922398 12.94013 12.952376 12.832495 12.863024 11.288866 11.6510515 11.734709 12.713172 13.003343 13.1062355 13.057485 13.0821495 13.0911045 56.0631 56.0631@1.0580053 1.0580053 13.4105835 13.593975 13.539281 13.702282 13.188588 13.185959 13.896333 13.809165 13.290882 0 0 13.586723 0 13.533573 14.006763 13.755826 13.970736 14.046016 13.136511 13.156557 13.106563 13.61586 0 13.869787 13.821177 0 14.3731365 578.5255 578.5255@0.98500496 0.98500496 13.569975 12.864766 12.687376 12.848232 12.837037 12.225509 0 0 0 12.341519 11.947638 12.0378895 0 0 0 12.22581 11.668442 12.050868 0 0 0 11.984062 11.910644 11.761551 0 12.007729 11.353698 885.514 885.514@6.050083 6.050083 16.081629 15.9113455 0 16.161171 16.183208 15.734154 16.658644 0 16.173775 16.765194 16.805378 16.47812 16.327501 16.35056 16.36155 0 15.738751 15.726031 16.620348 16.520664 16.6361 0 16.716444 16.651346 16.481138 16.5699 16.533955 106.0632 106.0632@1.5108172 1.5108172 12.498849 13.061877 12.986731 12.674192 0 11.9307375 0 0 12.871713 11.664891 12.125091 11.718105 12.101647 11.699139 0 12.737669 13.11537 11.984418 12.797865 12.419169 12.310045 0 12.984953 12.173366 12.650379 12.334553 13.489096 364.2697 364.2697@5.354065 5.354065 14.220983 14.1306505 14.111869 14.214622 14.207549 14.132661 14.167967 14.057145 14.127189 14.3356 14.062636 14.026177 14.091765 14.064912 14.074309 14.371572 14.126302 14.141708 14.162706 14.099512 14.012537 15.305955 13.898035 13.934705 14.091848 14.11138 14.013846 436.3588 436.3588@1.1900065 1.1900065 0 13.479528 14.083563 12.74294 12.829128 12.637757 0 0 11.835261 0 0 0 0 0 0 13.935442 0 14.012886 0 0 0 13.103943 13.323337 13.413363 12.926666 12.991521 13.527966 552.2366 Uscharidin 1.1510063 C08883 12.478769 12.451211 12.632542 11.457893 0 11.481799 12.018548 11.617926 12.053587 11.528454 11.507794 11.671984 12.449922 12.536004 12.670656 12.445791 12.413892 12.454813 0 0 0 11.386402 11.463524 11.965424 0 0 0 527.1721 Daunorubicin 5.537068 C01907 0 0 0 0 0 0 0 0 0 0 12.298635 12.7929945 12.379378 12.793604 12.727495 12.336786 12.403278 12.560572 12.037547 12.0704565 12.29749 0 12.392317 12.876517 0 0 0 315.2021 315.2021@3.8420455 3.8420455 0 0 0 0 0 0 0 0 0 0 0 12.964341 12.725367 12.7805395 12.813981 0 11.370142 0 0 0 0 0 0 12.312032 0 0 12.11894 243.2558 243.2558@3.8970435 3.8970435 14.027128 14.256872 13.836247 13.844706 11.886077 13.437491 0 0 13.867762 12.343741 14.009041 13.952196 13.907829 13.733228 13.896143 14.575362 14.633506 14.542549 13.988951 13.89425 13.896238 0 13.451468 13.130569 15.159398 15.21204 14.627535 759.2117 759.2117@0.9700045 0.9700045 0 0 0 0 0 0 0 0 0 0 12.927777 16.670572 0 0 0 12.203959 16.47415 16.232777 0 17.389977 16.742573 0 15.194795 15.191291 0 0 0 526.2447 526.2447@8.525074 8.525074 13.24585 14.763109 15.180375 13.102632 13.159556 14.657932 12.869208 11.998238 14.272484 0 11.712527 14.18348 13.612638 0 0 0 12.336507 11.664447 0 12.4509535 14.003079 0 14.449922 12.9227705 12.14625 14.141309 11.919608 314.0957 314.0957@1.6080109 1.6080109 14.898081 14.101976 13.715747 14.354869 14.458021 13.061541 14.85126 15.135068 13.59584 14.862202 14.692888 13.5208645 13.75238 13.507298 13.547376 13.192139 13.141309 13.106563 0 0 0 16.14051 13.838416 13.396738 13.63481 13.432412 12.7625885 366.2591 C16 H36 N3 O6 1.2760074 13.103125 13.55291 13.099841 12.478769 12.219168 0 12.545929 12.167418 0 0 0 0 0 0 0 13.500592 13.666113 13.5823765 12.35232 12.202124 12.451468 12.156083 12.232422 12.751334 13.577429 13.383164 13.3868065 250.1753 250.1753@1.2460068 1.2460068 13.939946 14.145454 14.188511 14.02072 13.444368 14.250594 14.014456 0 13.818283 13.474973 13.957375 14.296916 13.692616 13.889029 13.774169 14.262315 14.612869 14.375175 13.176329 13.555548 13.453914 13.527477 14.053332 13.960997 14.342422 14.459176 14.448181 958.9584 958.9584@6.5688543 6.5688543 14.073639 14.058077 13.278158 13.350525 13.009129 12.70973 13.610448 13.169768 14.008165 11.478769 12.276707 12.904634 12.839204 14.294333 14.268176 13.133303 14.222645 13.109668 12.937005 11.465056 12.187043 0 12.372593 13.667001 13.597587 14.25296 11.517669 575.3262 C36 H41 N5 O2 0.99600476 12.12606 12.015415 12.110809 12.450438 12.3968725 12.277578 12.260037 12.256799 12.275252 11.910644 11.857981 11.984418 12.013672 11.883026 11.818982 12.386671 12.214319 12.375039 13.0909395 12.916812 12.921097 12.5437565 12.512493 12.497851 12.765493 12.563911 12.81298 293.1518 293.1518@1.774014 1.774014 12.560333 12.110157 11.451726 12.48432 12.653965 0 12.794009 13.162706 11.759056 12.371505 12.54834 0 11.3117485 11.37992 11.544481 0 0 0 0 0 0 13.701524 11.75614 11.287712 12.107217 11.985486 0 613.5631 613.5631@1.0440053 1.0440053 12.735768 12.620679 12.913263 12.244364 12.156083 12.070121 12.746094 12.732803 11.299208 12.550507 12.277869 12.21128 12.8241625 11.508785 11.796851 13.682446 13.49373 13.545085 12.136671 12.114067 12.038919 13.293184 13.390841 13.223701 12.941964 13.021848 13.035659 780.4963 780.4963@1.0950055 1.0950055 14.8584175 14.842253 14.886935 14.718694 14.678764 14.759004 14.974235 14.917791 14.817583 14.227615 14.285475 14.353078 14.737933 14.646895 14.747039 14.879679 14.82759 14.7396755 14.486458 14.50798 14.565459 14.645207 14.928565 14.835754 14.757338 14.729249 14.695935 774.6148 774.6148@1.0370053 1.0370053 12.783203 12.851944 12.894817 12.860117 12.481547 12.179598 12.542789 12.61494 12.705632 12.58637 12.543032 12.790959 12.605248 12.513727 12.332315 12.117968 11.768598 11.849014 0 11.378837 11.736402 12.644757 12.76963 12.726218 13.160187 12.807757 12.308339 271.2865 271.2865@3.841043 3.841043 0 13.329516 13.186115 0 0 12.740623 0 0 13.199518 0 0 13.214016 13.322492 13.15276 13.180686 13.738092 13.788208 13.54846 0 12.844901 13.011578 0 13.352871 12.538917 14.360778 14.499721 14.154818 475.0768 C22 H13 N5 O8 6.5620847 0 0 0 0 0 0 0 0 0 12.691743 12.28164 11.720244 12.013323 0 0 12.565578 11.329236 0 11.960726 11.928888 11.824163 0 12.232422 11.328674 12.582613 12.495605 0 472.2624 472.2624@1.0950055 1.0950055 12.40647 12.109178 12.255618 12.239598 0 11.975491 0 12.066762 12.263563 11.765286 11.747354 0 12.510022 12.510022 12.494355 12.419169 12.8171835 12.717247 12.198444 11.96434 11.728346 12.133784 12.61379 12.380731 0 12.290019 11.84117 464.0904 464.0904@5.6380568 5.6380568 0 0 11.919608 0 0 12.321364 0 0 12.306631 0 0 12.515206 12.335112 12.394731 12.378294 11.973698 11.823367 12.03686 0 11.353698 11.973338 0 12.447858 12.588012 0 11.582141 12.596422 502.2866 502.2866@7.25908 7.25908 15.349937 14.198906 0 15.112683 15.405209 0 15.792612 16.070204 13.625481 16.244196 16.216406 14.299709 13.9118595 13.273504 13.386671 0 0 0 15.802415 15.298385 14.787342 17.16417 14.813029 13.859341 15.229457 14.906515 13.295913 647.3724 647.3724@5.3220687 5.3220687 0 0 0 0 0 0 11.553149 11.733015 0 12.439831 12.434106 11.884551 0 0 11.36304 0 0 0 12.200592 11.982281 12.093417 12.872291 12.014718 12.1111355 0 0 0 296.1462 C10 H22 N3 O7 2.7840261 0 0 0 0 0 0 0 0 0 13.078651 13.001409 0 0 13.0399475 12.971185 12.367414 12.306631 12.31345 12.467351 12.246445 12.002815 13.163493 12.211888 12.472944 11.941047 11.837627 0 486.3261 486.3261@0.9950042 0.9950042 0 0 0 11.731743 11.577901 11.654635 11.531382 11.3592005 11.40886 11.292321 11.518161 0 11.381002 0 0 11.381002 11.400346 11.320236 0 0 0 11.503826 11.459432 11.45018 12.480537 12.440868 12.54858 298.2856 11-methyl-octadecanoic acid 0.9880038 12.428884 12.333714 12.468879 11.46199 11.670213 11.733863 12.003166 11.985129 12.168045 12.572463 12.35232 12.438533 12.43541 12.65888 12.524787 11.809366 11.684749 11.694793 0 0 0 12.346514 12.6126375 12.493606 0 0 0 463.3503 463.3503@1.1860069 1.1860069 12.382625 12.496854 12.481547 13.014892 12.967226 12.921655 11.9355345 0 11.717248 12.2502985 12.112113 12.5786085 0 0 0 12.521846 12.38694 11.730045 0 0 0 12.043027 12.340406 12.122504 0 0 0 559.3209 559.3209@3.4550364 3.4550364 0 0 12.831901 0 0 13.111462 0 0 0 0 0 14.19368 13.778796 13.484194 13.781258 0 0 0 0 0 14.250446 0 0 13.245997 0 13.673199 13.586019 531.2792 531.2792@1.0960057 1.0960057 11.748193 11.758223 11.706496 12.104926 12.375039 12.517669 12.563672 12.352043 12.75864 11.772314 12.187662 12.135068 12.415741 12.323336 12.50606 12.46786 12.570567 11.877284 11.59619 11.597587 11.43567 12.364408 12.506308 12.757807 12.518162 12.611947 12.714246 383.2153 383.2153@2.216019 2.216019 11.895575 12.072803 11.754469 12.393391 12.465056 11.903505 12.676178 12.802919 12.180531 12.651277 12.434106 12.134426 11.789533 11.958552 12.087793 0 0 11.644758 12.349834 11.834867 12.447599 12.212496 12.417325 12.212193 12.571989 12.656872 12.392854 290.1758 Azatadine 1.170006 C07774 12.239002 12.216442 12.39714 13.127995 12.495855 0 12.184256 0 12.715962 0 0 0 0 0 0 0 0 0 12.691962 12.613099 12.368506 11.985843 12.46786 12.056638 13.638661 13.0455885 13.825456 284.271 284.271@1.0540055 1.0540055 12.14051 12.015763 12.1848755 12.126383 12.096056 12.039947 12.048487 12.065416 12.004572 11.942882 12.135068 12.0378895 12.366049 12.368234 12.228217 12.300352 12.438012 12.293183 12.080483 12.059007 12.276707 11.776434 12.239598 12.2425785 12.495605 12.493606 12.538431 483.3038 Lithocholic acid taurine conjugate 1.5390099 C02592 11.940313 12.003166 12.16302 12.402746 12.420224 12.616778 12.06609 0 11.902751 0 0 11.390169 0 0 0 0 0 0 12.114393 12.129283 12.124122 11.726644 12.107544 12.057652 12.133784 12.125091 12.17149 941.627 > limit nullnullnull 3.6940398 3.6940398 13.247038 13.325165 13.151333 13.304351 12.942881 13.306489 13.159398 12.683653 13.254586 12.536975 12.660442 13.009654 13.462374 13.471548 13.386671 13.503329 13.399279 13.683981 0 0 0 0 13.218865 12.877476 12.925925 13.11032 13.035143 311.3542 311.3542@2.7360256 2.7360256 0 14.370483 13.198445 0 0 14.884504 0 13.092922 14.246518 0 0 15.068947 14.847107 13.120237 14.429537 14.330286 13.741782 13.240344 0 0 14.62816 13.473453 13.698053 15.152443 0 11.732592 14.738514 225.1716 225.1716@1.1940067 1.1940067 12.511999 12.210366 13.888553 12.690871 12.623653 13.601191 12.866893 12.963799 13.570567 0 12.8645735 13.885601 0 14.275834 14.209225 0 11.897467 11.49035 0 0 0 12.315716 12.871713 11.783816 0 13.998502 13.64948 113.0838 ?-Caprolactam 4.3120027 C06593 0 0 0 0 0 0 0 0 0 13.333855 13.203195 12.809365 13.436842 13.139871 13.657989 12.476239 13.106727 12.826747 12.473706 12.357827 12.932031 0 12.982102 13.526499 0 0 0 282.1768 10-Hydroxydesipramine 1.0770053 11.867664 12.074475 11.939212 12.138271 11.950556 12.22942 11.868051 12.359749 12.475226 12.560094 12.556505 12.576011 12.312316 12.500842 11.946175 12.667334 12.954014 12.457125 12.188589 12.049507 11.809768 12.490601 12.763004 12.103616 12.448632 12.3592005 12.451211 468.3058 468.3058@1.1870074 1.1870074 12.907829 13.24466 13.268395 13.263709 13.073808 13.420487 12.690216 12.675736 12.929998 12.55267 12.453527 12.759888 0 0 0 12.400612 12.373408 12.308623 0 0 0 12.36523 13.099019 12.806148 11.500343 0 11.723234 372.3204 372.3204@1.0520058 1.0520058 11.963258 12.204877 12.456867 12.128961 0 12.256799 12.317978 12.220076 0 12.056299 0 12.3963375 12.518899 12.505315 12.551469 12.659774 12.718961 12.593391 0 0 0 12.031012 12.445015 12.375039 12.443462 12.323336 12.563435 600.4305 600.4305@4.5400534 4.5400534 14.937053 14.917512 14.955922 14.922073 14.954787 14.975803 14.87666 14.9335985 14.908862 14.940635 14.861717 14.948367 14.91083 14.891261 14.96407 15.053672 14.935578 14.965379 14.884981 14.849895 15.010965 14.707306 14.880492 14.930829 14.915553 14.926018 14.865298 480.0655 480.0655@5.6290708 5.6290708 0 0 12.080818 0 0 12.489346 0 0 12.3958025 0 0 12.328395 11.885696 11.921842 12.004572 0 11.474213 11.505315 0 0 0 0 12.238405 12.382353 0 0 12.477758 678.5598 678.5598@1.0620053 1.0620053 12.532844 12.299781 12.306916 12.498351 12.5610485 12.361396 12.450438 12.253256 12.37232 12.539159 12.611486 12.448632 12.555308 12.484571 12.413892 12.359749 12.5622425 12.393659 11.391243 11.575067 11.510764 12.498849 12.872098 12.741677 12.717463 12.742519 12.613329 366.1251 C23 H16 N3 O2 null 3.1690319 3.1690319 0 0 0 0 0 0 0 0 0 12.755931 13.378972 12.521846 12.644307 12.247037 12.107544 11.994353 11.689998 11.577429 13.588832 14.075146 14.219093 0 13.505564 11.8157835 0 11.795633 0 303.2784 303.2784@3.9030435 3.9030435 12.373137 12.258566 11.877284 0 0 0 12.267664 11.894439 11.570805 12.22581 12.242877 11.696098 11.593391 11.738515 11.723234 12.617007 12.581672 12.621593 0 0 0 0 12.439571 11.859923 12.392854 12.300352 0 756.4957 756.4957@1.1430067 1.1430067 12.478265 12.3899 12.492603 12.67353 12.577665 12.827938 12.027215 11.799687 11.933322 12.278159 12.010878 12.184256 0 0 0 12.384244 12.309192 12.445791 0 0 0 11.751963 11.584493 12.103616 12.094738 12.209453 12.188589 331.3225 331.3225@3.6560392 3.6560392 0 11.909893 12.937926 0 0 13.946175 0 0 12.993115 0 0 13.340685 14.001936 14.096469 14.0916 14.254364 14.205487 14.100006 0 0 12.405407 0 12.397408 13.227315 0 0 12.601306 669.2631 Neu5Ac?2-6GalNAc?-Thr 2.870027 0 0 0 0 0 0 0 0 0 0 0 12.166476 11.911392 12.33818 12.382353 12.313733 12.15165 11.921097 0 0 0 0 0 12.741888 0 0 0 654.3079 654.3079@1.486007 1.486007 0 12.24585 12.506308 11.512247 0 12.514467 11.873059 12.865733 12.501091 0 11.388017 11.818183 12.334553 12.286557 12.765907 12.1369915 12.069785 11.910268 0 0 0 0 11.465056 11.98975 11.706064 11.926666 11.888363 686.2071 C29 H22 N18 O4 6.133073 0 0 0 0 0 0 0 0 0 14.269127 14.180686 12.370959 12.16679 11.748193 11.798877 11.622968 11.507299 11.555548 14.119266 13.533451 13.1947565 14.535398 12.841171 11.966506 0 0 0 646.5508 646.5508@1.025002 1.025002 12.776639 12.751544 12.659327 12.152919 12.464035 12.341519 0 11.626164 0 12.74966 12.7000065 12.427836 0 0 0 12.366868 11.958552 11.794822 11.909143 12.007028 12.336786 12.485327 12.420486 12.115044 0 0 11.342074 326.261 326.261@1.0100049 1.0100049 0 0 0 0 0 0 0 0 0 0 0 12.138911 11.989395 0 11.600377 0 12.52821 12.1369915 0 0 0 0 0 12.087793 0 0 12.165849 308.2181 308.2181@1.2760074 1.2760074 13.612638 13.794822 13.646559 13.031012 12.296629 13.011228 13.093913 12.675957 12.747563 0 11.949826 13.04354 12.890075 12.867473 12.931292 13.91905 14.19414 13.191214 12.271754 12.794619 0 12.522336 13.128962 13.1130905 13.931937 13.936178 13.735451 457.4127 457.4127@2.6730244 2.6730244 11.800092 12.197831 12.14051 12.379107 12.399812 12.675736 12.511259 12.242281 12.543514 12.525521 12.397942 12.77087 12.469896 12.512987 12.393927 12.453527 11.458406 11.84784 0 0 0 11.847448 12.726005 12.741677 12.684968 12.672424 12.755096 296.1822 296.1822@1.9320143 1.9320143 12.135389 12.0741415 12.033768 12.45018 12.255029 12.503577 12.441389 12.323055 12.41838 12.315716 12.779515 12.777666 11.969027 12.037547 12.105581 11.6114855 11.837627 11.851749 0 12.43541 12.446825 12.238107 12.334832 12.320518 12.598285 12.663113 12.593157 381.0859 381.0859@6.405078 6.405078 0 0 0 0 0 0 0 0 0 0 0 11.9181185 0 12.516439 12.537947 0 12.263856 12.352871 0 0 0 0 0 12.535032 0 0 12.536975 699.5784 699.5784@1.0690051 1.0690051 12.244661 12.42075 12.1347475 12.239002 12.2697115 12.376668 12.122504 12.032735 12.147204 12.635718 12.587777 12.378294 12.023061 12.183014 12.151334 12.746094 12.245255 12.4607115 0 0 0 12.721952 13.110972 12.897089 12.361396 12.39607 12.688031 286.1422 C15 H18 N4 O2 1.0360042 11.818982 12.207624 12.075812 11.817384 12.084144 12.1478405 11.810169 11.785861 11.621594 11.423641 11.643406 11.749032 11.75238 11.618385 11.47978 12.663559 12.509774 12.711667 12.248817 12.075146 12.219773 0 11.380461 11.524052 0 0 0 527.1714 Isoalangiside 5.0050645 C11815 0 0 0 0 0 0 0 0 0 12.182394 12.296057 12.064405 11.738092 11.701739 11.686501 0 0 0 12.35011 12.104271 12.079485 12.404344 11.845098 11.916626 0 0 0 867.5051 867.5051@5.64507 5.64507 0 0 0 0 0 11.683872 0 0 11.511753 0 0 12.834669 12.222493 12.471676 12.651949 11.542064 11.5068035 11.484822 0 0 12.187352 0 12.321928 12.827938 0 11.30321 12.677058 515.2934 515.2934@4.195048 4.195048 12.323336 11.818982 11.735133 12.220983 12.375583 11.83881 12.5779 12.907267 0 12.534304 12.562003 0 11.9355345 11.926666 11.898602 11.483816 11.433585 11.536733 12.402479 12.24763 12.183946 13.024967 12.381002 12.158295 12.5364895 12.535032 12.54158 100.0479 100.0479@1.6090118 1.6090118 12.33985 12.124444 11.500343 12.0539255 12.314866 0 12.991698 13.154344 11.375039 12.8157835 12.748194 11.69218 12.037547 12.150065 11.885315 0 0 11.45018 0 0 0 13.708221 11.924442 11.96145 11.307201 0 0 606.5573 606.5573@0.99700487 0.99700487 12.885124 12.543274 12.863412 13.170082 13.207319 13.080817 0 0 0 13.364955 12.229721 11.876133 0 0 0 12.921284 12.610794 0 0 0 0 12.957828 12.923142 12.699789 0 0 0 404.3085 404.3085@1.1840063 1.1840063 12.168986 12.431498 12.476239 12.841957 13.005449 13.191984 12.353147 0 0 12.722807 12.728133 13.152286 0 12.120562 12.392049 12.664892 12.702822 12.620679 11.809366 12.282799 12.132821 12.535762 13.03239 13.047976 0 0 0 603.3468 603.3468@5.1540623 5.1540623 0 0 0 0 0 0 11.460456 11.605943 0 12.090444 11.743572 12.042001 0 0 0 0 0 0 12.308623 11.859534 11.8521385 12.675736 12.026524 11.871904 0 0 0 741.4093 741.4093@1.014005 1.014005 0 11.372321 0 11.350939 11.5377035 0 12.097703 11.940681 12.159555 11.56081 11.751544 11.934059 12.546412 12.657319 12.535032 12.515206 12.467351 12.383974 0 0 0 11.767771 12.29749 12.157978 12.448892 12.524052 12.46199 646.45 DG(17:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)[iso2] nullnullnull 0.9710047 0.9710047 12.811173 12.659996 12.683653 14.198751 14.411644 13.695772 14.343948 14.326008 14.072048 14.460072 14.409457 14.117318 14.348245 14.409656 14.298134 13.280771 13.374633 13.118616 14.347692 15.104231 15.354352 14.476935 14.018896 14.028511 15.868846 15.928332 15.821625 515.2946 515.2946@3.0310297 3.0310297 0 12.040632 12.244067 0 0 0 0 0 0 11.788718 12.942514 13.839892 13.629128 13.66689 13.764768 0 0 0 12.977459 12.470913 14.624453 12.023408 13.830317 14.361806 0 0 0 783.3862 783.3862@1.0130051 1.0130051 0 11.72238 11.708221 0 11.599448 11.84117 11.952377 12.224606 12.6456585 12.0182 11.974055 12.1411495 12.647458 12.598052 12.397942 12.015763 11.947638 11.945809 0 0 0 0 12.17742 12.127027 11.657318 12.028943 11.960002 765.1654 765.1654@6.345086 6.345086 0 11.4346285 12.355903 0 11.937741 12.321646 0 0 12.61494 0 12.031356 12.284824 11.942882 11.769425 11.652397 0 11.350387 11.437753 0 0 11.783816 0 12.577665 12.2644415 0 0 12.21128 942.9829 942.9829@6.556077 6.556077 0 15.144977 15.197024 0 0 14.629755 0 0 15.117643 12.251483 12.556984 13.525275 14.506493 12.06002 11.903129 14.405872 13.127995 12.712313 12.310897 12.9003 13.574357 0 13.728558 12.809769 0 0 13.229118 557.339 (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine 2.221018 11.921469 11.885696 11.83012 12.284246 12.276124 12.209453 11.871521 11.871904 11.931846 0 0 11.477253 0 0 0 0 0 0 12.047464 12.069785 12.082149 12.131857 12.073138 12.293183 12.362218 12.329516 12.200592 427.2409 427.2409@2.8090265 2.8090265 13.971005 13.804434 13.970375 13.935809 13.926481 14.519084 14.329306 13.2134075 13.766943 14.587777 14.569024 14.642672 14.562839 14.941461 15.198905 14.288362 14.248594 14.429667 11.943247 14.25163 14.223549 14.899498 14.346999 15.29419 14.18797 14.063817 14.810923 226.1564 226.1564@1.2000059 1.2000059 0 0 13.111625 13.044736 12.820178 13.241536 12.088457 12.390169 12.90933 11.667111 11.597587 0 0 0 12.722807 0 0 11.517669 0 0 0 11.4476 0 11.549304 13.441388 13.432802 13.502831 517.2791 517.2791@1.1110045 1.1110045 0 11.502335 0 0 0 11.483312 11.315716 11.568906 11.686501 11.512247 11.767771 11.483816 11.58637 11.481799 11.616089 11.547376 11.414685 11.528942 0 0 0 11.48784 11.82257 11.881495 11.700006 11.701306 11.7657 624.2059 624.2059@2.8660274 2.8660274 0 0 0 0 0 0 0 0 0 0 0 12.533086 12.495356 0 11.793603 11.761967 0 0 0 0 0 0 0 12.588715 0 0 0 323.2788 Linoleoyl Ethanolamide 1.1190059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.479275 0 0 12.340406 12.2285185 12.433585 0 11.697401 11.690434 0 0 0 295.1764 295.1764@4.974048 4.974048 0 0 0 0 11.379378 0 11.624339 11.700006 11.456868 12.40647 12.397942 12.255324 11.612868 11.741467 11.676397 0 0 0 12.231522 12.306631 12.017157 12.388286 12.41996 12.304352 12.041659 11.985129 12.117643 888.4349 > limit null 5.634069 5.634069 0 0 0 0 0 0 0 0 0 0 0 12.210366 11.5464115 0 0 0 0 0 12.342909 12.413628 12.530407 0 12.445791 11.9019985 11.96145 12.064742 11.738937 315.3131 315.3131@4.1250467 4.1250467 11.743994 0 11.914011 12.2425785 13.47231 12.240791 0 13.548942 0 12.291171 12.137952 12.355076 12.404609 12.288577 12.340963 12.18828 12.316281 12.097374 11.524542 12.271754 0 0 12.421539 12.369597 0 0 0 800.5183 800.5183@0.96700525 0.96700525 11.921469 11.685625 12.063059 0 0 11.430452 12.003166 11.796851 11.998238 11.588716 0 0 12.15165 12.059007 12.0358305 11.934796 11.622052 11.855647 12.553629 12.250594 12.293758 11.984418 11.72494 11.887981 12.174926 11.74273 11.772314 751.537 751.537@1.1430062 1.1430062 11.985486 12.070121 12.120886 12.301782 12.441129 12.547618 11.707358 11.462502 11.645208 11.823765 11.56748 0 0 0 0 11.95165 11.826945 11.880348 0 0 0 0 12.005625 11.848622 11.772727 11.756973 11.789942 471.2692 471.2692@3.2540333 3.2540333 15.175939 15.110197 14.979335 15.181774 15.095026 14.899073 15.429341 14.879296 15.121291 15.967203 15.961405 15.82374 15.274196 15.325762 15.309121 14.290091 14.472565 14.238405 15.855233 15.814258 15.794441 0 15.7916975 15.643687 15.474562 15.36304 15.283414 435.3342 435.3342@1.8960137:2 1.8960137 12.176797 12.444238 11.529919 12.546171 12.930182 12.151334 0 0 13.387479 12.926666 13.637983 12.961087 0 13.503577 12.935534 0 13.198445 13.142904 12.730895 13.635152 13.564745 0 13.212497 12.715962 13.462758 12.226412 0 457.4132 457.4132@2.162017 2.162017 13.413761 11.776022 11.727921 12.000352 13.69098 13.831902 11.927408 13.585549 11.918862 13.824462 13.814482 13.88684 11.948732 13.910548 13.906045 13.626051 11.565578 11.536733 11.848622 12.043027 12.145615 13.057485 11.784226 13.6821165 13.584375 11.883407 11.893302 366.1761 20,21,21-Trifluoro-3-methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol 1.262007 C15340 0 0 0 0 0 0 0 0 0 12.14625 12.104598 11.989039 11.61425 11.559855 0 0 0 0 12.115369 11.845881 11.971902 11.771077 11.688251 11.786678 0 0 0 451.325 451.325@1.1880064 1.1880064 13.219774 13.530529 13.466842 13.720566 13.104763 13.470405 12.778077 0 0 12.789738 12.703039 13.009129 12.16302 12.236314 12.11959 12.919049 12.848623 12.759263 11.348728 11.73978 0 12.916439 13.368097 13.2828 12.438012 12.424428 12.608948 451.3468 451.3468@1.1870064 1.1870064 13.102139 13.332596 13.301639 13.501215 13.378972 13.233469 12.641826 0 0 12.612409 12.522827 12.73471 12.1848755 12.178354 12.11959 12.617237 12.58684 12.606405 11.371232 11.842743 11.708653 12.840777 13.157188 13.016285 12.60964 12.483059 12.581201 753.3849 753.3849@0.9890047 0.9890047 0 0 0 11.617008 11.816584 11.953105 11.565103 11.6662245 12.031012 11.943613 11.934428 11.971902 11.995767 11.897467 11.859923 11.812177 11.638888 11.505812 12.190443 12.2128 12.315716 11.805743 12.176797 12.339572 12.562481 12.602235 12.570331 232.1683 C8 H20 N6 O2 1.1200025 0 0 0 0 0 0 0 0 0 11.660888 11.946907 11.948367 12.530407 12.379378 12.515454 0 11.912889 11.771901 11.406736 11.646559 11.30777 0 11.427313 11.294046 12.428098 12.621593 12.415741 311.3545 311.3545@3.8440428 3.8440428 0 12.289443 12.863799 0 0 15.888672 0 0 13.014369 15.817858 0 15.945397 12.052228 14.572997 13.080984 14.496729 14.48161 14.618615 0 13.02756 12.735344 0 13.646559 12.2218895 13.374224 13.011927 12.527233 871.5342 PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:0) 5.936085 0 0 0 0 0 11.310045 0 0 11.329236 0 11.290019 11.907641 11.877284 11.976563 11.8454895 11.711237 11.47015 11.773964 11.7565565 11.882643 11.8902645 0 12.032045 12.188897 12.226713 12.357827 12.481042 547.3854 547.3854@5.380064 5.380064 0 12.639566 12.253256 0 12.166476 12.662668 11.90689 0 12.281061 12.497602 12.461479 12.144978 12.645208 12.6865015 12.383704 12.54834 12.168045 12.346514 12.427312 11.553149 12.402212 12.514467 12.306631 12.495605 0 12.383974 12.4759865 667.1486 667.1486@3.173032 3.173032 0 0 0 0 0 0 0 0 0 0 0 11.761967 0 12.053247 12.078485 0 11.364681 0 0 0 0 0 0 12.478265 0 0 0 423.354 423.354@1.1920106 1.1920106 11.353698 11.354249 11.317978 0 0 11.458406 0 0 0 0 0 11.428884 0 0 0 11.38694 11.698271 11.647459 0 11.563196 0 11.504323 0 11.390169 12.019243 11.877284 11.685186 738.4439 738.4439@1.1100059 1.1100059 11.874598 12.056638 12.216442 12.031701 12.045077 12.175861 11.710376 11.463013 11.727495 12.12606 12.028252 12.069785 11.83012 11.827343 11.895197 12.372049 12.265323 12.326711 0 0 0 11.738937 11.909893 12.334832 12.132821 12.105908 12.259744 583.1646 583.1646@5.6370554 5.6370554 0 0 0 0 0 11.3089075 0 0 0 0 0 11.454814 0 11.52552 11.548341 0 0 0 0 0 0 0 0 12.002112 0 0 11.895575 1074.7031 > limit nullnullnull 0.9850022 0.9850022 11.849796 11.6786 11.530406 0 0 0 0 0 0 11.767771 11.62571 11.599448 12.115369 12.129927 12.135389 11.709515 11.60548 11.540128 0 0 0 11.460968 11.700006 11.807355 0 0 11.341519 611.2624 Ferroxamine 1.1490066 C07597 11.441907 11.642955 11.6510515 0 0 0 11.662223 11.416798 0 11.325305 0 11.378837 12.328675 12.320236 12.159555 11.880348 11.814181 11.8253565 0 0 0 0 0 11.47978 0 0 0 814.4138 gypsogenin 3-O-rhamnosylglucosiduronic acid 1.084004 C08952 12.175549 12.211888 12.444497 11.911392 11.818982 11.899357 11.567956 11.579787 11.632995 12.051549 11.957102 12.067771 11.901243 11.876516 11.824163 12.28048 12.22942 12.272338 0 0 0 11.349281 12.055282 11.786678 0 11.411511 11.38694 1030.2769 1030.2769@6.7850647 6.7850647 0 13.354249 12.844117 0 0 12.740413 0 0 12.451211 0 0 12.331758 12.768598 0 0 12.813781 11.39607 0 12.257388 13.258124 12.39714 0 12.130893 12.178665 13.019765 13.361258 12.183014 449.193 Tyr Val Phe 1.1110061 11.794822 11.656871 11.906514 11.505315 11.415214 11.407268 11.528454 11.3663225 11.424691 11.374496 0 11.45018 11.556027 11.584023 11.613789 12.019591 11.773964 11.875749 0 0 0 0 0 11.447083 11.40886 11.589651 11.544481 481.3961 C20 H45 N14 1.2010069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.390974 12.448632 12.357277 12.167731 12.195065 12.061033 11.916626 11.664002 11.830515 0 0 0 393.3409 393.3409@1.1510074 1.1510074 11.391781 11.400879 0 0 0 0 0 0 0 0 0 0 0 0 0 11.91588 12.005625 12.032391 0 0 0 0 0 11.420486 0 0 0 234.1435 234.1435@1.136006 1.136006 0 0 12.195065 0 0 0 12.637077 11.290595 11.881115 12.14083 12.024101 11.778488 12.518162 0 11.934428 12.23062 12.339293 12.2697115 0 12.980854 12.452756 11.866892 12.260331 11.9151325 0 11.958916 0 368.3274 368.3274@1.0480067 1.0480067 0 0 0 0 11.785044 0 0 0 0 11.39607 11.605943 0 11.5464115 11.353698 11.347068 11.556506 11.465056 0 0 0 0 0 0 11.373408 11.931846 12.161131 11.835261 645.3928 645.3928@3.1320312 3.1320312 0 0 11.664002 0 0 12.393927 0 0 11.911392 0 0 11.991876 0 0 0 0 0 0 0 12.302639 12.522091 0 12.221586 12.229119 0 12.128961 12.1564 204.0782 204.0782@1.0080048 1.0080048 11.73978 11.738515 11.590587 11.738937 11.713387 11.674191 11.910268 11.91998 11.894818 11.934428 11.859146 11.821774 11.806952 11.740203 11.914011 11.76072 11.835656 11.91998 11.493855 11.459944 11.48079 11.75614 11.798472 11.939212 11.814582 11.630267 12.068778 769.6589 769.6589@1.1240062 1.1240062 13.708437 0 12.185185 13.697836 13.821973 13.993381 11.854479 14.338876 14.023841 13.682775 14.039176 13.862347 13.566768 12.424428 12.207015 12.098362 13.48079 13.552789 14.30905 14.575421 14.717623 13.273358 14.322562 13.5626 13.965604 14.2128 14.042429 606.3818 606.3818@0.97900474 0.97900474 11.843921 11.494855 11.417325 12.5377035 12.307771 12.222795 0 11.445532 11.535761 11.617468 11.78095 11.485829 11.5260105 11.700872 11.618844 12.116344 12.145295 12.187662 0 0 0 11.415214 11.6510515 11.535275 12.099677 12.117318 11.895575 571.1326 C18 H17 N15 O8 5.5330663 0 0 0 0 0 0 0 0 0 12.302925 12.100006 12.198138 11.75739 11.859534 12.119913 11.510764 11.487338 11.384784 12.277578 12.267079 12.291171 12.41257 0 12.141788 0 0 0 457.4126 457.4126@2.6600244 2.6600244 11.479275 11.882643 11.871904 11.495356 12.072468 11.810169 12.191677 11.984775 11.815383 12.161131 12.101647 11.888363 11.77314 12.153868 12.112765 12.054944 11.576012 12.627306 0 0 0 11.530406 11.665336 11.734287 12.352594 12.245553 11.76072 429.3808 429.3808@2.1970177 2.1970177 0 11.291171 11.812177 12.1605015 12.063059 11.894439 11.567956 12.044052 12.346237 12.065416 12.299495 12.293758 11.86225 12.305777 12.540613 12.022714 11.709515 12.219168 0 0 0 0 11.397675 11.9661455 11.392317 12.172114 12.059682 268.2026 (1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid 1.1140062 0 0 0 0 0 0 0 0 0 11.741045 11.662667 11.941047 0 0 0 0 0 0 11.77149 12.03686 11.807757 11.480286 11.933322 11.987264 0 0 0 526.3955 C24 H54 N4 O8 4.057046 15.551798 15.68003 15.739728 15.615744 15.680497 15.692098 15.560452 15.656146 15.630381 15.494761 15.666001 15.80665 0 0 0 0 15.967023 15.899097 15.862273 15.6123495 15.644504 14.732645 15.647263 15.837431 15.556954 15.608747 15.732008 414.3304 414.3304@1.1680053 1.1680053 0 0 11.380461 11.41996 11.296916 11.826548 0 0 11.457381 11.341519 0 11.31345 11.378837 11.459432 0 11.56081 11.437232 11.56748 11.584023 11.487338 11.588246 0 11.385862 11.382625 11.668442 11.736825 11.818582 769.6598 769.6598@1.1240062 1.1240062 13.708437 0 12.185185 11.82257 13.821973 13.993381 11.854479 13.54424 14.023841 13.682775 14.039176 13.862347 13.566768 12.424428 12.207015 12.098362 13.48079 13.552789 14.30905 14.575421 14.717623 13.273358 14.322562 13.5626 13.965604 14.2128 14.042429 630.1213 630.1213@6.3471026 6.3471026 0 0 11.543999 0 11.812979 11.453271 11.452756 11.792789 12.051209 0 12.101647 0 0 0 0 0 0 0 0 0 11.460456 0 12.182705 11.400346 0 0 11.323055 463.3509 463.3509@1.1860063 1.1860063 13.395133 12.973339 12.751334 13.3056345 13.357415 13.267518 11.737247 11.849014 12.896144 12.62228 12.4543 12.856036 11.325305 0 11.296343 12.789534 12.68825 12.4545555 13.023408 13.139711 0 12.43019 12.815583 12.605479 11.323618 0 11.663558 315.2028 315.2028@3.7330425 3.7330425 0 0 0 0 0 0 0 0 0 0 0 12.964341 12.786474 12.7805395 12.813981 0 0 11.406736 0 0 0 0 0 11.517669 0 0 12.11894 304.1711 2-Methylene-5-(2,5-dioxotetrahydrofuran-3-yl)-6-oxo--10,10-dimethylbicyclo[7: 2: 0]undecane 1.0190036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.309477 11.428884 0 11.39714 11.662223 11.781769 0 0 0 456.2783 456.2783@1.0030026 1.0030026 0 0 0 11.515699 11.470658 11.684749 11.444497 0 0 0 0 0 0 0 0 11.47015 11.66578 11.451726 0 0 0 11.349834 11.448632 11.482304 11.889124 12.07715 12.110157 503.2584 503.2584@1.107004 1.107004 0 11.434107 11.67772 11.637983 11.719817 11.901622 11.512247 11.567956 11.981567 11.672425 11.713387 11.801304 11.803728 11.868438 11.807355 11.922585 11.967226 11.669329 0 0 0 11.610564 11.784226 12.094407 11.79604 11.831703 11.924812 517.357 C24 H43 N11 O2 1.2401276 0 0 0 0 0 0 0 0 0 12.67904 12.730045 12.798471 0 0 11.373953 11.319108 11.478264 0 0 0 0 12.525766 12.563672 12.343741 0 0 0 527.3294 C-8 Ceramide-1-phosphate 1.7710128 0 11.854869 11.689562 12.176797 12.038576 12.183635 11.588246 0 0 0 0 0 0 0 0 0 0 0 11.809366 12.152285 11.806147 0 11.909518 11.969747 11.987618 12.132821 12.23302 791.6183 791.6183@0.9700045 0.9700045 12.08912 11.824561 11.700439 12.632769 12.719175 12.357001 12.1130905 12.41838 12.118617 12.615859 12.814382 12.221586 12.317978 12.222191 12.208843 11.849796 11.866892 11.768598 12.553629 12.280191 12.700873 12.326148 12.076147 11.703903 13.682336 13.096716 13.207167 961.663 961.663@0.95400304 0.95400304 0 0 0 0 11.317412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.689124 11.984775 11.760304 0 0 0 479.3063 479.3063@1.120006 1.120006 12.709946 12.361121 12.5727005 0 0 12.537219 12.56653 12.577428 0 12.196602 12.280191 12.50928 12.569381 12.314866 12.379378 12.476998 12.453527 11.73767 0 0 0 12.029977 12.251483 12.389361 12.457638 12.036174 12.747983 567.2716 567.2716@1.1460032 1.1460032 0 0 11.626164 0 0 0 11.38694 0 11.582612 0 0 0 12.044052 11.943247 12.02202 11.812579 11.868438 11.810169 0 0 0 11.357552 11.754888 11.701306 0 0 0 300.1599 IU1 1.0270056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.353698 0 11.340962 11.341519 11.943613 11.761967 0 0 0 689.4191 PS(15:1(9Z)/14:1(9Z)) 3.466037 0 11.430452 11.517669 11.680799 11.659104 11.8454895 0 0 11.47624 0 0 11.537218 0 0 0 0 0 0 12.054604 12.127994 12.140191 0 11.95565 12.017852 11.717676 11.668885 11.808562 581.5743 581.5743@2.541033 2.541033 11.3337145 0 11.455327 0 0 11.309477 0 0 11.357002 0 0 0 11.466077 11.41257 0 11.482807 11.584023 11.438272 0 0 0 0 0 11.380461 11.74273 11.935902 11.940313 479.2452 479.2452@1.0870054 1.0870054 0 19.360765 19.3985 18.770002 18.714018 18.82054 18.571627 18.494308 18.650421 18.34628 18.273695 18.328127 18.749878 18.733131 18.77146 18.908646 18.808046 18.841871 0 12.973877 0 17.73453 18.15284 18.130314 17.921457 17.974823 18.002567 578.5264 578.5264@0.98700523 0.98700523 13.048317 12.864766 12.687376 12.848232 12.837037 0 0 0 0 11.6339035 11.3117485 12.0378895 0 0 0 12.22581 11.668442 11.29978 0 0 0 11.984062 0 11.761551 0 12.007729 11.353698 402.3321 (10E)-19-fluorovitamin D3 / (10E)-19-fluorocholecalciferol 1.1090063 0 0 0 0 0 0 0 0 0 11.584023 11.492354 11.627989 0 11.334831 11.30777 11.662667 11.428884 11.503328 0 0 0 0 11.952377 11.793197 11.974415 0 11.782998 661.1066 C20 H27 N3 O22 5.5310745 0 0 0 0 0 0 0 0 0 11.9783535 11.82774 11.763213 11.411511 11.297489 11.401413 0 0 0 11.812979 11.855647 11.844313 11.879201 11.503826 11.635264 0 0 0 284.1255 284.1255@1.1440067 1.1440067 12.158295 12.460455 11.80816 13.404476 12.388556 12.271463 11.735979 12.667556 12.100333 11.562719 11.741045 12.054944 0 0 0 12.525031 12.011926 12.004572 0 0 0 0 11.898224 11.570805 11.95819 11.8572035 11.7805395 686.2023 686.2023@6.1340733 6.1340733 0 0 0 0 0 0 0 0 0 0 0 12.370959 12.16679 11.748193 0 11.622968 11.507299 0 0 0 13.1947565 12.788718 12.841171 11.966506 0 0 0 479.3096 479.3096@1.0450054 1.0450054 11.888743 0 11.707358 12.011926 11.812979 12.112439 12.153868 12.107544 12.025832 11.915505 11.816184 11.980853 12.422065 0 11.824959 11.762797 11.523071 11.43202 13.703038 13.594908 13.589885 11.969387 11.377753 11.836445 12.457638 11.881878 12.164593 1048.5538 Parillin 0.989 C08906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.547859 11.518161 11.617008 11.379378 11.681678 11.814181 0 0 11.3548 593.2521 C20 H41 N4 O16 1.0880027 0 11.748612 11.603163 0 11.542548 11.636624 11.393391 11.628446 11.841564 11.39821 11.537218 11.613789 11.876901 11.762797 11.86225 11.730045 11.46148 11.551708 0 0 0 0 11.538673 11.399278 0 0 0 256.2404 256.2404@1.0670058 1.0670058 11.575539 0 13.16475 11.946175 0 13.230921 11.712956 0 13.397943 11.410981 11.772727 0 0 0 12.196294 11.357552 0 11.333156 0 0 0 12.339572 11.535761 12.06508 12.670656 12.629356 11.336507 501.2499 501.2499@1.1110092 1.1110092 0 0 0 0 0 11.543515 0 0 11.671099 11.578373 11.5464115 11.6786 11.42259 11.582141 0 0 0 0 0 0 0 0 11.895575 11.635718 11.405142 11.560332 11.623424 492.1225 492.1225@6.4080553 6.4080553 0 0 0 0 0 13.866699 0 0 0 0 0 12.929443 0 0 0 0 11.820578 11.447083 0 0 0 0 0 11.744413 0 0 11.831307 380.2897 380.2897@6.563081 6.563081 13.378972 13.392988 13.063732 13.401546 12.974772 12.8008995 13.347067 12.8241625 12.40886 12.251779 12.498849 11.584023 13.405009 0 11.648357 12.761344 12.367414 12.648132 11.595258 11.668442 12.9003 0 12.967046 11.581671 13.700332 13.712204 0 692.5536 692.5536@1.0210052 1.0210052 0 0 11.395534 0 0 0 0 0 0 0 0 0 0 0 0 0 11.513234 0 0 0 0 0 11.663558 11.622052 0 0 11.51274 782.4803 782.4803@1.1100045 1.1100045 0 11.433585 0 0 0 0 0 0 0 11.369052 0 0 0 0 0 11.762382 0 0 0 0 0 0 11.542064 11.564149 0 0 11.370142 650.5275 650.5275@1.0700066 1.0700066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.332037 11.517178 11.365775 0 0 0 938.5852 938.5852@0.9620039 0.9620039 0 0 0 11.348175 11.324743 11.34596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.306631 11.436711 11.358651 0 0 0 977.6562 977.6562@0.95500374 0.95500374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.474213 11.41838 0 0 0 545.3933 545.3933@1.2710055 1.2710055 15.253552 15.194718 15.114718 15.415345 15.456098 15.076858 15.216518 15.325868 0 15.165143 15.306881 0 15.186617 0 0 15.098567 15.174536 15.198829 13.901055 14.408794 14.421276 15.459464 15.209949 15.177731 14.820429 0 14.8850765 581.2656 581.2656@9.638056 9.638056 0 0 0 0 0 0 0 0 0 24.00922 23.972643 0 22.8593 11.824163 0 0 0 0 23.295794 23.707277 0 24.285946 22.532335 0 0 0 0 155.0693 155.0693@8.213077 8.213077 18.146807 0 0 0 18.346432 0 17.715567 19.143732 0 0 0 0 0 0 0 0 0 0 0 0 0 20.352194 0 0 0 0 0 120.0436 120.0436@1.6200106 1.6200106 18.785212 16.866241 19.515999 19.447794 18.232542 16.869629 18.707932 19.186808 18.807583 16.926771 19.170639 19.014996 0 18.202742 16.474276 19.899712 0 20.670055 0 0 18.303272 21.193832 21.021343 0 18.708187 0 0 202.0452 202.0452@4.375051 4.375051 16.761395 0 0 0 0 0 20.087202 0 0 19.781443 15.819756 0 0 0 0 0 0 0 19.611736 17.912498 16.858322 0 0 0 18.942726 0 0 166.0838 166.0838@2.2630143 2.2630143 0 0 0 0 0 0 12.7086525 0 0 12.465311 12.568906 0 0 0 0 0 0 0 0 0 0 13.461096 0 0 0 0 0 382.1087 382.1087@3.4440362 3.4440362 18.635109 19.160658 0 19.009317 21.099066 0 18.791119 18.311256 0 20.589771 20.408392 0 0 0 0 0 0 0 20.49935 0 19.617594 17.531397 0 0 16.938442 16.89912 0 188.0795 188.0795@7.038079 7.038079 18.897137 17.42529 15.821177 18.428114 18.675875 13.792078 19.710014 19.939821 16.764326 19.529087 19.505823 14.235866 18.155817 0 0 17.027334 0 0 14.747091 14.096797 13.402612 19.751802 17.101215 0 18.725399 18.341385 0 56.0273 56.0273@6.2340736 6.2340736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19.70091 0 0 0 0 0 202.0452 202.0452@3.4400363 3.4400363 19.246407 20.131075 0 19.163666 19.962559 0 19.309767 19.016693 0 21.138746 20.907675 0 0 0 0 0 0 0 20.566378 0 0 18.10667 17.06884 0 17.186007 21.48683 0 174.1115 174.1115@8.621074 8.621074 20.318844 18.89933 17.517363 20.326708 19.274607 15.513882 19.520058 19.621048 17.82574 19.600073 19.83935 15.74591 16.957216 15.246778 15.091725 20.264265 16.227728 16.020458 0 0 0 20.853611 17.500546 0 20.480001 19.238544 16.457413 119.0591 119.0591@6.2400746 6.2400746 0 0 0 0 0 0 0 19.265018 0 0 0 0 0 0 0 0 0 0 0 0 0 19.391191 0 0 0 0 0 382.1086 382.1086@4.375053 4.375053 18.414858 0 0 0 0 0 16.921375 0 0 18.524271 12.198138 0 0 0 0 0 0 0 18.063858 17.693657 14.839941 0 0 0 17.244997 0 0 291.0949 291.0949@7.5440826 7.5440826 17.903458 0 0 16.360779 0 0 16.693665 17.239365 0 17.618422 17.30452 0 14.323125 0 0 16.087566 0 0 18.080614 0 0 21.241922 0 0 16.682364 14.979023 0 109.064 109.064@8.213068 8.213068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19.405306 0 0 0 0 0 109.0638 109.0638@8.488076 8.488076 19.095661 18.493011 17.365221 18.755768 17.354465 16.490633 18.62885 18.914076 17.372805 19.141222 19.12284 16.208614 17.962364 0 0 18.253265 0 14.596072 20.078787 19.334948 18.40554 19.819271 18.05675 0 18.549694 17.661688 14.789686 309.11 309.11@7.58908 7.58908 16.61225 0 0 15.195564 15.679672 0 15.56528 15.955536 0 16.529873 16.301138 0 12.977995 0 0 14.21318 0 0 17.15631 15.566352 0 19.913399 0 0 15.6821995 14.11675 0 59.0386 59.0386@6.4060755 6.4060755 18.52798 16.845232 0 18.102861 18.587744 0 18.587763 18.851227 15.849723 18.229776 18.193481 0 15.791646 0 0 0 0 0 18.070614 17.170189 16.65535 19.138582 16.511705 0 18.068563 17.444109 0 151.0486 Guanine nullnullnull 3.7800417 3.7800417 C00242 18.70678 17.740425 15.135709 18.793657 18.927353 14.894439 18.940985 19.144583 15.357895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74.0372 74.0372@2.2630188 2.2630188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0436 120.0436@6.720078 6.720078 18.278362 0 0 18.436798 17.93102 0 16.916521 0 0 17.660275 17.57995 0 0 0 0 0 0 0 17.878483 16.888018 0 17.838829 17.955688 0 17.542488 18.186172 0 146.1055 146.1055@8.522076 8.522076 21.893938 20.499838 19.286535 21.57877 21.916664 18.24449 21.744902 22.088724 19.175638 21.624655 21.631954 17.89192 19.921864 0 0 20.332266 0 0 21.74688 21.111816 20.28021 22.548422 19.912466 0 21.291647 20.73471 0 101.0485 101.0485@6.2400746 6.2400746 17.903658 0 0 0 0 0 17.996086 18.413162 0 0 0 0 0 0 0 0 0 0 0 0 0 18.615385 0 0 0 0 0 144.0423 144.0423@3.1690319 3.1690319 18.39524 0 0 17.043701 16.678793 0 19.265339 18.472227 0 17.694473 17.516191 0 0 0 0 0 0 0 17.95549 18.904163 0 0 0 0 16.021154 0 0 197.0899 197.0899@3.1750321 3.1750321 19.205362 0 0 17.198263 18.482588 0 18.257765 18.473307 0 19.23928 17.599041 0 0 0 0 0 0 0 17.938896 0 0 0 0 0 15.154897 0 0 712.3057 712.3057@9.852052 9.852052 0 0 0 0 0 0 0 0 0 17.91501 17.820066 0 15.7702 0 0 15.755566 0 0 17.683098 16.912445 15.848427 18.523676 15.228217 0 0 0 0 175.0845 175.0845@9.688056 9.688056 0 0 0 0 0 0 0 0 0 19.072212 18.869925 0 16.629028 0 0 17.909647 0 0 18.73537 18.373697 17.46654 19.634718 16.756569 0 0 0 0 84.0216 84.0216@3.1720319 3.1720319 18.41927 0 0 18.52111 15.750549 0 18.432383 18.22524 0 17.788507 17.07344 0 0 0 0 0 0 0 17.2981 15.382758 0 0 0 0 15.41871 0 0 424.1911 424.1911@9.676055 9.676055 0 0 0 0 0 0 0 0 0 17.243908 18.28956 0 17.055166 0 0 17.264168 0 0 17.99286 17.461113 16.597412 18.838923 16.449358 0 0 0 0 170.0684 170.0684@7.1210847 7.1210847 17.154255 15.886888 13.318685 16.611645 16.186947 0 17.414017 17.222862 14.034628 17.854923 17.081827 0 14.856232 0 0 14.232121 0 0 13.641601 13.015241 11.890644 18.789433 14.63362 0 17.332396 16.912796 0 115.0631 115.0631@6.552078 6.552078 17.944403 16.323336 15.10509 17.877188 18.137861 0 18.050917 18.40779 14.918397 16.660818 16.80978 13.501838 14.740096 0 0 0 0 0 16.457766 16.437996 15.512802 18.570675 15.288542 0 17.43846 16.658016 0 684.2744 684.2744@10.121044 10.121044 0 0 0 0 0 0 0 0 0 18.785944 18.765337 0 16.897137 0 0 17.66759 0 0 18.542068 17.813774 0 19.824354 16.131617 0 0 0 0 296.0479 Disulfiram 7.2500787 C01692 0 0 0 0 0 0 0 0 0 17.984713 17.925798 13.966055 16.41726 0 0 16.760435 12.651949 0 17.809555 17.154808 16.220207 18.551697 15.998347 0 13.874694 13.114881 0 73.017 73.017@7.4770823 7.4770823 17.959074 0 0 17.624681 16.939419 0 17.702057 18.123777 0 17.617676 17.465351 0 0 0 0 0 0 0 17.618694 0 0 18.373198 0 0 17.305456 0 0 279.1305 279.1305@7.4480796 7.4480796 16.673752 14.278304 0 15.750366 16.012297 0 16.000263 16.483076 0 15.487715 15.413694 0 0 0 0 0 0 0 16.792917 15.712903 0 18.953894 14.417918 0 16.496948 15.406204 0 109.0013 109.0013@7.1190615 7.1190615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.0857 175.0857@6.230074 6.230074 0 0 0 0 0 0 0 0 0 17.732313 17.556753 0 14.476556 0 0 0 0 0 17.39288 16.33783 15.582789 18.116024 0 0 0 0 0 287.2819 287.2819@2.9730291 2.9730291 15.087586 0 0 13.571871 16.363466 0 18.288774 18.35677 0 15.447987 15.21648 0 0 0 0 0 0 0 13.3791065 0 0 16.200401 0 0 0 0 0 129.0423 129.0423@7.3170795 7.3170795 19.065514 17.208986 15.250631 17.781296 18.306427 13.133142 17.962212 18.56245 15.079069 18.94784 18.934074 0 14.753478 0 0 16.976507 0 0 18.849539 17.987741 16.8067 17.894865 16.60212 0 17.993242 16.090857 0 192.0809 192.0809@1.9690152 1.9690152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56.0264 56.0264@2.286019 2.286019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.0527 162.0527@3.1820316 3.1820316 17.968555 0 0 15.965649 17.70224 0 17.640238 17.782429 0 17.136292 16.996914 0 0 0 0 0 0 0 17.176912 0 0 15.783561 0 0 0 0 0 162.0528 162.0528@2.7360256 2.7360256 19.501867 19.158445 18.489138 18.415205 19.80259 0 19.199091 19.30017 18.69598 20.034437 18.618238 18.505606 0 17.013813 16.863594 17.699245 17.091963 19.469007 18.979982 18.778358 19.03396 18.203262 17.715767 0 19.704163 18.374136 0 476.263 476.263@8.513074 8.513074 16.328148 14.719977 13.178198 16.03323 16.569382 0 16.402378 16.599827 12.985487 15.217087 15.811476 0 13.765492 0 0 13.2382555 0 0 15.473071 14.821625 13.846959 15.111502 13.920726 0 15.331897 14.869161 0 115.0633 115.0633@6.5540776 6.5540776 17.942486 16.323336 15.102878 17.876236 18.137861 0 18.050917 18.40865 14.918397 14.709299 16.80978 13.501838 14.729886 0 0 0 0 0 15.52249 16.434595 15.508445 18.124065 15.287603 0 17.43842 16.65367 0 144.0421 144.0421@3.5790396 3.5790396 17.561773 0 0 0 16.862007 0 17.307022 0 0 17.072636 17.092417 0 0 0 0 0 0 0 16.027128 0 0 20.349262 0 0 15.302816 0 0 129.0425 129.0425@7.3120785 7.3120785 19.065514 17.208548 15.087753 17.781296 18.306427 13.133142 17.96201 18.56406 15.079069 18.945213 18.933895 0 14.753478 0 0 16.976307 0 0 18.849178 17.9832 16.811049 17.894865 16.590895 0 17.993109 16.090857 0 123.0168 123.0168@7.116059 7.116059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.0897 197.0897@3.5720382 3.5720382 17.303879 0 0 15.972037 16.598402 0 17.661013 17.815615 0 0 16.121817 0 0 0 0 0 0 0 16.813581 0 0 20.278845 0 0 14.677719 0 0 59.0482 59.0482@8.266079 8.266079 0 0 0 0 16.990225 0 0 17.391798 0 0 0 0 0 0 0 0 0 0 0 0 0 18.150679 0 0 0 0 0 197.0899 C6 H15 N O6 3.0010295 0 15.681129 16.174633 19.182764 0 0 0 0 18.17624 0 0 0 0 0 0 0 0 0 17.948282 16.511505 0 18.753784 17.50259 0 15.154897 14.763576 0 921.0026 921.0026@1.6090106 1.6090106 0 0 0 0 0 0 0 0 13.500842 0 0 17.240614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.0645 174.0645@7.452079 7.452079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.315149 0 291.1171 291.1171@1.9120141 1.9120141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0215 84.0215@3.5730302 3.5730302 17.357029 0 0 16.969353 16.395048 0 17.428288 17.628567 0 0 15.445144 0 0 0 0 0 0 0 14.155608 0 0 20.208508 0 0 0 0 0 83.0375 83.0375@7.307081 7.307081 18.22771 16.4782 14.412504 18.215656 17.365767 12.613099 18.258635 17.775719 14.4146185 16.448616 16.408844 0 14.73434 0 0 16.519176 0 0 16.933956 17.055357 14.534485 17.2222 0 0 17.321266 16.529247 0 55.0432 55.0432@7.0260806 7.0260806 16.694548 15.262571 0 16.427755 16.702917 0 16.671692 16.934566 14.081567 16.364222 16.410965 0 15.004966 0 0 15.097991 0 0 16.31416 15.632484 14.9817 17.196295 14.678929 0 16.342892 15.561885 0 133.0374 133.0374@7.490081 7.490081 17.208101 15.551859 0 16.966415 17.37027 0 17.224087 17.583538 0 17.255424 17.184013 0 0 0 0 0 0 0 17.030172 16.363228 0 18.02563 0 0 17.008045 16.199825 0 396.1211 8-C-Methylvelloquercetin 3-methyl ether nullnullnull 5.79707 5.79707 16.166319 14.671265 14.528881 16.251888 14.265834 14.505563 15.676095 14.579493 0 0 0 0 0 0 0 0 0 0 0 0 0 17.501759 0 0 0 14.569381 0 595.2796 595.2796@9.753056 9.753056 0 0 0 0 0 0 0 0 0 17.959244 17.846458 15.725819 16.398176 0 0 17.085627 0 0 17.209017 17.191349 16.62438 18.18444 15.640866 0 0 0 0 921.0028 921.0028@5.3940654 5.3940654 18.132866 0 13.54037 16.795849 16.177517 0 16.300228 18.65641 0 15.88603 0 16.731106 16.909155 0 0 15.748088 15.529401 0 14.995016 0 13.7892275 16.079859 0 0 14.41151 15.564625 0 361.2435 361.2435@8.712072 8.712072 16.522673 15.020156 12.461223 16.678215 16.685009 0 16.904505 17.391312 13.682446 16.970892 16.502163 0 14.926527 0 0 14.664892 0 0 13.876804 13.363861 11.878817 16.734312 13.875941 0 17.158096 15.923235 0 101.0846 101.0846@8.522055 8.522055 16.971935 15.877261 0 16.725367 16.91498 0 16.83871 17.133635 0 16.815533 16.736534 0 15.404575 0 0 15.744098 0 0 16.803045 16.227934 15.507454 17.4889 15.250113 0 16.561363 16.040312 0 390.0944 390.0944@3.2390325 3.2390325 0 0 0 0 0 0 0 0 0 16.112602 16.862165 0 0 0 0 0 0 0 16.645842 17.144878 17.910051 0 17.351292 0 13.264002 0 0 110.0537 110.0537@8.459079 8.459079 0 0 0 0 0 0 0 0 0 15.61376 0 0 0 0 0 0 0 0 14.83111 0 0 16.180084 0 0 0 0 0 315.3135 315.3135@2.958029 2.958029 16.405191 0 0 14.839204 15.96842 0 17.259201 17.214443 0 16.73193 16.63058 0 0 0 0 0 0 0 13.671762 0 0 15.387277 0 0 13.843823 0 0 109.0013 109.0013@7.354061 7.354061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.1179 308.1179@6.0160728 6.0160728 0 0 0 0 0 0 0 0 0 17.000296 16.83881 0 12.01437 0 0 0 0 0 17.187218 16.542744 15.959255 17.526201 14.034369 0 0 0 0 86.0374 86.0374@2.7890265 2.7890265 18.156868 0 0 17.808632 17.6663 0 18.172417 17.33877 16.378498 18.08441 18.220543 0 0 0 0 0 0 0 18.064295 18.64822 0 17.488516 0 0 18.84976 18.56403 0 406.1804 406.1804@9.690055 9.690055 0 0 0 0 0 0 0 0 0 16.901846 17.039455 0 15.662223 0 0 14.011402 0 0 15.950966 16.329638 15.381847 17.691504 15.130651 0 0 0 0 148.0193 148.0193@7.2910786 7.2910786 16.720097 14.920119 13.603046 16.571648 17.124678 12.180531 16.954731 17.359072 13.980675 15.496917 15.52111 0 14.248224 0 0 14.606232 0 0 15.398275 14.674745 13.700981 15.780283 13.938569 0 16.412619 15.476841 0 126.0316 126.0316@3.173032 3.173032 17.060822 0 0 16.810396 16.952822 0 16.936132 17.364801 0 16.129585 16.051699 0 0 0 0 0 0 0 16.071526 0 0 0 0 0 14.888267 0 0 55.0434 55.0434@6.792082 6.792082 16.431677 15.022021 14.260406 16.153315 16.466444 0 16.348347 16.60432 14.289083 15.843529 15.896357 12.815183 0 0 0 0 0 0 15.907008 15.327167 14.311038 16.81827 14.582788 0 15.836395 15.198829 0 83.0376 83.0376@7.451081 7.451081 0 0 0 0 16.979883 0 0 17.737314 0 16.448616 18.222355 0 14.813581 0 0 0 0 0 16.86934 0 11.72494 16.098484 0 0 17.386763 16.39089 0 293.1467 293.1467@7.444079 7.444079 16.613947 0 0 15.680085 15.855404 0 16.035143 16.423018 0 15.1766405 14.825009 0 0 0 0 0 0 0 16.413975 15.936661 0 16.063059 13.87075 0 16.508585 15.293759 0 173.1163 173.1163@8.495088 8.495088 0 0 0 0 0 0 0 0 0 17.199854 17.217285 13.5068035 15.972598 0 0 15.040418 0 0 0 0 0 0 14.805744 0 16.393423 15.626023 0 162.0526 162.0526@3.5560377 3.5560377 16.672537 0 0 16.354042 17.218649 0 16.728785 16.07012 0 15.910455 15.99934 0 0 0 0 0 0 0 15.186463 13.601422 13.336646 18.7778 0 0 14.479969 0 0 158.0699 4-Methylene-L-glutamine 7.332079 C01109 0 0 0 0 0 0 0 0 0 17.104395 17.014097 0 16.364819 0 0 17.131577 0 0 0 0 0 0 0 0 0 0 0 308.1578 308.1578@8.817072 8.817072 14.617985 0 0 12.999824 13.547376 0 13.104763 13.722594 0 0 0 0 0 0 0 0 0 0 14.046528 0 0 17.356709 0 0 13.359063 0 0 69.0585 69.0585@8.484075 8.484075 15.966235 12.950557 0 15.690708 15.70071 0 15.756504 16.435133 0 17.404924 16.539522 12.448632 15.252998 0 0 17.725267 0 0 15.98034 16.404259 0 16.578579 15.724247 0 16.876553 16.001562 0 382.1083 382.1083@2.7600253 2.7600253 17.221983 11.855647 16.527187 0 15.926551 15.528699 14.958325 16.406553 16.400312 16.889517 0 16.10734 0 18.36934 17.96696 14.717623 18.58049 18.5699 17.552414 14.522091 15.052271 15.529461 16.952286 0 14.860553 15.151215 15.041959 89.0483 Sarcosine 7.0070825 C00213 0 0 0 0 0 0 0 0 0 16.426657 16.331057 0 14.111625 0 0 13.407799 0 0 16.048252 15.387917 14.476809 17.092922 14.333645 0 15.85871 15.3337145 0 87.0322 87.0322@7.4820843 7.4820843 16.810095 0 0 16.782526 17.376278 0 17.195467 17.557291 0 17.410301 17.232317 0 0 0 0 0 0 0 0 0 0 0 0 0 16.617325 0 0 330.1578 330.1578@8.513074 8.513074 14.423246 13.329796 11.942148 14.138351 14.590762 0 14.567124 14.511011 11.83684 13.208539 13.859341 0 12.28048 0 0 0 0 0 13.421538 13.146091 12.284824 13.174769 12.578372 0 13.582025 13.305206 0 84.0215 84.0215@2.5780227 2.5780227 17.966066 17.97686 17.954401 17.997147 18.383713 18.072834 18.250395 17.998905 0 18.322817 18.478003 18.22419 15.849943 0 0 0 18.735226 14.9516945 0 18.095984 18.291395 0 18.191036 0 16.735252 18.444487 17.93959 55.0432 55.0432@8.505056 8.505056 0 0 0 0 0 0 16.457077 0 0 16.237715 0 0 0 0 0 0 0 0 0 0 0 17.204618 0 0 0 0 0 293.1463 293.1463@7.4360805 7.4360805 16.613947 14.42246 0 15.680085 15.855404 0 16.035143 16.422953 0 15.1766405 14.825256 0 0 0 0 0 0 0 16.413975 0 0 16.063059 13.21356 0 16.505518 13.439571 0 240.0237 240.0237@8.489075 8.489075 17.58711 0 0 17.178791 17.886696 0 17.570396 18.053072 0 16.684872 16.610117 0 0 0 0 0 0 0 0 0 0 17.990503 0 0 17.220047 0 0 385.1386 385.1386@3.2810333 3.2810333 16.86951 0 0 16.68298 16.58361 0 16.751322 16.16113 0 16.028727 16.144598 0 0 0 0 0 0 0 16.274033 0 0 13.556746 0 0 16.113783 0 0 230.1264 230.1264@7.540079 7.540079 16.376465 13.72526 0 16.086924 16.26898 0 16.271992 16.635464 0 16.774078 15.491227 0 14.080235 0 0 0 0 0 0 0 0 16.726059 13.932214 0 15.565756 14.865927 0 123.0169 123.0169@7.348055 7.348055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.1716 337.1716@1.9010141 1.9010141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.550626 0 0 0 0 0 280.1061 280.1061@7.435079 7.435079 14.841171 12.017504 0 14.3668 14.728984 0 14.475226 14.948915 0 14.606463 14.460584 0 0 0 0 0 0 0 0 0 0 15.143862 0 0 13.322492 11.846273 0 230.1263 230.1263@7.540079 7.540079 16.376905 13.75238 0 16.086924 16.269657 0 16.271992 16.6993 0 16.801987 15.491227 0 14.069533 0 0 0 0 0 0 0 0 0 13.929443 0 15.564835 14.851456 0 833.231 833.231@0.9690044 0.9690044 0 0 0 0 0 0 0 0 0 0 15.466491 15.845981 0 0 0 0 15.484319 0 0 16.82893 15.92472 0 0 0 0 0 0 72.0218 72.0218@2.7710257 2.7710257 17.418972 0 0 0 16.259983 0 17.47189 15.688523 0 17.262297 18.213127 0 0 0 0 0 0 0 18.044346 0 0 16.722807 0 0 0 0 0 69.0586 Isobutyronitrile nullnullnull 6.5520825 6.5520825 C02420 17.612358 15.87702 14.352388 17.269703 17.809196 13.187352 17.496222 17.872248 14.582554 16.36499 16.380968 13.444885 14.3096895 0 0 0 0 0 16.072489 16.072906 14.899168 18.074873 15.017766 0 17.070456 16.185728 0 390.0934 390.0934@3.4410365 3.4410365 19.290358 18.519974 0 18.467554 18.509462 0 19.256313 18.986223 0 18.52432 17.922724 0 0 0 0 0 0 0 18.206642 16.548851 16.784187 15.575154 0 0 15.246258 19.016674 0 519.4124 C27 H51 N8 O2 1.1420059 15.133664 15.221587 15.280082 16.21998 16.172016 16.272028 15.176951 15.107462 15.309015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0213 72.0213@2.5460227 2.5460227 0 0 0 0 15.429374 0 14.707466 0 0 0 0 16.974112 16.982393 0 0 0 16.344347 0 15.714863 0 0 0 0 0 0 0 16.823168 293.1454 293.1454@7.025079 7.025079 15.134787 13.869593 12.295769 14.300138 14.404876 0 14.772726 14.624224 0 13.04029 12.979961 0 12.36987 0 0 0 0 0 14.467988 13.436061 13.006501 16.261507 13.505935 0 14.103534 13.715747 0 110.0577 110.0577@8.464078 8.464078 0 0 0 0 0 0 0 0 0 15.509744 14.855209 0 12.571516 0 0 0 0 0 14.420881 13.962895 0 0 0 0 14.978532 0 0 316.0777 316.0777@7.025079 7.025079 15.134186 13.947638 13.123637 14.792638 15.197832 12.351768 15.108647 15.544754 13.093087 15.084227 15.010136 12.241983 13.926575 0 0 14.147602 0 0 14.8120775 14.283016 13.908674 16.33677 13.53406 0 14.721952 14.50575 0 475.3857 C23 H45 N11 1.0950055 15.037418 15.142785 15.210177 16.141548 16.07963 16.210747 15.314725 15.272193 15.402713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0476 92.0476@2.265019 2.265019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454.1809 Trp-Lys-OH 3.9680448 0 0 0 0 0 0 0 0 0 15.900796 16.23805 0 0 0 0 0 0 0 15.646334 15.307023 13.6485815 14.1306505 13.3175535 0 15.276524 14.816883 0 396.0707 396.0707@6.002072 6.002072 0 0 0 0 12.390706 0 12.681018 12.683653 0 15.937788 15.943088 13.652397 0 0 0 0 0 0 15.578285 15.120035 14.25724 17.17593 13.864573 0 0 0 0 390.095 390.095@4.3670506 4.3670506 0 0 0 0 0 0 0 0 0 12.317695 0 0 0 0 0 0 0 0 0 0 0 16.528378 0 0 0 0 0 379.1559 JWH 018 4-hydroxyindole metabolite 3.6880405 0 0 0 0 0 0 0 0 0 16.177399 16.020632 0 0 0 0 0 0 0 16.000969 14.799788 13.36071 15.304565 13.005975 0 12.284824 11.525031 0 216.1214 216.1214@7.3480678 7.3480678 0 12.846665 11.691744 0 14.74436 0 15.535549 16.014631 12.905951 14.829822 14.714728 0 14.231071 0 0 12.182394 0 0 0 12.3744955 0 15.892945 13.074476 0 15.180531 14.438662 0 101.0478 101.0478@7.268746 7.268746 16.819592 14.993027 16.808298 16.842068 17.019384 0 16.876362 17.229523 16.879416 16.670353 16.332806 0 17.818008 0 0 15.113254 0 0 16.568848 16.304903 13.443461 13.139711 14.044478 0 17.06757 16.073116 0 1342.7965 1342.7965@7.3522787 7.3522787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.0841 191.0841@1.962015 1.962015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543.2379 543.2379@9.5270605 9.5270605 0 0 0 0 0 0 0 0 0 0 13.458278 0 0 0 0 0 0 0 12.807958 0 0 15.100088 0 0 0 0 0 161.069 161.069@4.0850463 4.0850463 0 0 0 0 0 0 0 0 0 11.688251 0 0 0 0 0 0 0 0 12.31713 0 0 16.11957 0 0 0 0 0 233.09 233.09@7.409079 7.409079 15.189283 0 0 13.906703 14.436712 0 14.354869 14.954104 0 13.710376 0 0 0 0 0 0 0 0 15.139191 0 0 16.765364 0 0 0 0 0 277.1157 277.1157@7.363081 7.363081 16.35006 12.881879 0 15.960839 16.281187 0 16.22818 16.735239 0 13.080152 14.623195 0 0 0 0 0 0 0 15.034326 0 0 17.110483 0 0 15.114068 0 0 266.1378 266.1378@1.4490087 1.4490087 15.952628 15.875222 15.93422 16.23678 16.26911 16.208197 16.108341 16.063858 16.033854 15.494668 15.473261 15.59307 14.784482 14.862685 14.782692 14.018287 0 0 15.098361 15.116141 15.138912 14.915506 14.980051 0 15.500748 15.487965 15.5727005 86.0371 86.0371@3.173032 3.173032 15.972015 0 0 15.777332 15.770226 0 16.651598 15.985709 0 14.970556 15.806071 0 0 0 0 0 0 0 16.0228 0 0 0 0 0 0 0 0 243.0463 243.0463@5.760081 5.760081 14.127994 13.717248 0 14.273795 0 0 0 0 0 14.25237 0 0 0 0 0 0 0 0 13.928888 13.929073 0 15.66289 0 0 14.226938 0 0 115.0632 115.0632@6.552078 6.552078 17.942486 16.323336 15.103821 17.877333 18.137861 0 18.050917 18.40779 14.918397 16.660818 16.80978 13.803425 14.740096 0 0 0 0 0 16.457766 16.437899 15.51767 18.570675 15.287603 0 17.43846 16.658016 0 262.1388 262.1388@9.612057 9.612057 0 0 0 0 0 0 0 0 0 0 14.933875 0 0 0 0 0 0 0 13.07481 0 0 16.876734 0 0 0 0 0 261.121 261.121@7.355079 7.355079 15.433422 0 0 14.265029 14.617985 0 14.473009 14.996253 0 0 0 0 0 0 0 0 0 0 15.231408 0 0 17.774767 0 0 0 0 0 1356.7805 1356.7805@7.865074 7.865074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1254.7384 1254.7384@7.161098 7.161098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.1298 Met Arg 7.4330792 15.195602 0 0 14.440545 14.820528 0 14.755722 15.17921 0 0 0 0 0 0 0 0 0 0 0 0 0 17.37727 0 0 0 0 0 578.1499 578.1499@6.3240747 6.3240747 14.88765 14.309192 11.497852 14.673254 13.676067 0 14.567778 14.119428 11.581671 15.112846 14.1506195 0 12.364134 0 0 12.091765 0 0 15.14641 14.981835 14.257388 15.893159 0 0 15.197716 14.987087 0 87.0323 87.0323@6.4060044 6.4060044 0 0 0 0 15.587836 0 15.556866 15.894651 0 0 0 0 0 0 0 0 0 0 0 0 0 16.241312 0 0 0 0 0 147.0469 147.0469@7.2850857 7.2850857 0 0 0 0 0 0 0 15.942148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.9894 201.9894@7.3260803 7.3260803 14.318826 0 0 13.79157 14.308197 0 14.421736 14.851748 0 14.229871 13.995061 0 0 0 0 0 0 0 13.96398 0 0 15.983751 0 0 13.485326 0 0 390.0946 5,6,5-Trihydroxy-3,7,2,4-tetramethoxyflavone null 2.7650263 2.7650263 0 0 0 0 0 0 0 0 0 0 0 0 0 16.77386 16.784992 17.710592 17.18319 17.166044 0 0 0 0 0 0 0 0 0 380.2894 380.2894@1.2250067 1.2250067 0 0 0 0 0 0 0 0 0 14.932815 0 0 0 13.840385 0 0 0 0 0 0 0 0 0 0 11.855258 0 0 160.9627 160.9627@7.324084 7.324084 14.456483 0 0 13.950374 14.302139 0 14.495481 14.869064 0 14.443527 14.157504 0 0 0 0 0 0 0 0 0 0 16.104721 0 0 13.526989 0 0 1313.3251 1313.3251@6.2530017 6.2530017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.1375 385.1375@3.5720382 3.5720382 15.985197 0 0 15.094654 14.957828 0 16.289135 16.803917 0 14.985397 13.375582 0 0 0 0 0 0 0 14.303281 0 0 18.321848 0 0 0 0 0 302.0782 302.0782@2.8000262 2.8000262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 613.2909 613.2909@9.726054 9.726054 0 0 0 0 0 0 0 0 0 15.948937 16.254972 0 14.511443 0 0 15.517269 0 0 14.797357 15.480128 14.344366 16.382202 14.108442 0 0 0 0 94.0461 94.0461@8.495075 8.495075 0 0 0 0 0 0 0 15.657598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.1264 343.1264@7.4450817 7.4450817 15.298815 0 0 14.164985 14.502708 0 14.302282 14.7124195 0 14.113824 0 0 0 0 0 0 0 0 15.143823 0 0 17.846813 0 0 15.090567 0 0 69.0587 69.0587@7.3890853 7.3890853 14.842595 13.223097 12.495105 14.469833 14.450567 0 15.601017 15.991965 12.949097 15.51274 15.573647 0 14.073975 0 0 13.918956 0 0 0 0 0 0 13.066594 0 14.245032 13.367141 0 73.0167 73.0167@7.287006 7.287006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18.373198 0 0 0 0 0 172.0845 172.0845@7.440082 7.440082 14.645546 13.283233 0 14.417788 14.631347 0 15.481863 15.882763 12.211888 15.331337 15.283197 0 13.4350195 0 0 0 0 0 0 0 0 15.841761 13.215685 0 14.5540495 13.828137 0 429.0678 429.0678@6.4540777 6.4540777 15.468433 14.803627 13.051038 15.25322 14.813781 0 15.275798 14.583788 13.1090145 15.17274 14.819481 0 13.53004 0 0 12.8828335 0 0 15.210482 14.870413 14.474402 15.711263 13.497353 0 15.3926525 15.277179 0 310.2487 Methoprene (S) nullnullnull 1.0040048 1.0040048 C14308 15.283703 15.489817 15.500343 15.146488 15.141987 15.217201 15.6925335 15.884886 15.923884 0 0 0 0 0 0 0 0 0 0 0 0 12.162706 12.461479 0 0 0 0 1166.6986 1166.6986@6.949064 6.949064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.2193 371.2193@1.8970138 1.8970138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129.0426 129.0426@7.3120785 7.3120785 19.065514 17.208424 15.250631 17.781296 18.306427 13.133142 17.962212 18.564135 15.079069 18.945309 18.93358 0 14.753478 0 0 16.976162 0 0 18.848904 17.981695 16.80563 17.894865 16.60154 0 17.993109 16.090857 0 197.0799 197.0799@7.2700815 7.2700815 14.413166 12.851554 0 14.79279 15.038018 0 15.550837 15.894651 12.443202 13.670877 13.52442 0 0 0 0 0 0 0 0 0 0 13.59269 0 0 13.599796 12.69827 0 338.2477 338.2477@1.0850055 1.0850055 0 0 0 0 0 0 12.774787 0 0 0 15.154819 15.49298 13.108197 0 13.412703 0 14.829525 0 0 15.032606 14.197524 0 13.834964 0 13.505316 0 13.698813 431.2143 Arg Gln Glu 8.757072 0 0 0 0 0 0 0 0 0 15.479212 14.815384 0 12.62022 0 0 13.704444 0 0 14.578372 14.034284 12.6865015 15.697646 11.513727 0 14.497602 13.341102 0 1595.4053 1595.4053@6.251001 6.251001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 68.0271 68.0271@3.2620337 3.2620337 0 0 0 14.833236 14.10132 0 0 15.635776 0 0 0 0 0 0 0 0 0 0 0 0 0 14.031184 0 0 0 0 0 707.5032 707.5032@1.1120056 1.1120056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.1205 163.1205@5.9120793 5.9120793 0 0 0 0 12.3117485 0 0 11.743994 0 0 0 0 15.775173 15.647037 15.669329 0 0 0 0 0 0 0 0 0 0 0 0 313.0997 313.0997@1.8570136 1.8570136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.0524 C3 H7 N4 O3 7.300082 0 13.960816 0 16.20224 15.221021 0 15.717998 15.946998 13.127995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.738356 0 118.0628 118.0628@2.2580185 2.2580185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.091 292.091@7.5430794 7.5430794 0 0 0 0 0 0 0 0 0 15.544028 15.162155 0 13.156715 0 0 15.733492 0 0 15.025096 13.82774 0 0 0 0 0 0 0 565.2699 565.2699@9.542059 9.542059 0 0 0 0 0 0 0 0 0 15.367927 15.834052 0 13.798472 0 0 0 0 0 15.391008 13.764665 0 13.777461 13.548581 0 0 0 0 783.5694 PE-NMe(18:0/18:0)[U] 1.8480134 14.318614 15.115694 15.18189 15.574387 14.773345 15.671735 14.489284 15.215343 15.355179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 607.4647 C29 H57 N11 O3 1.1960063 15.107748 15.078443 15.122828 15.847351 15.820204 15.651724 15.326183 15.288542 15.063269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.0516 204.0516@3.0250301 3.0250301 0 0 15.428393 0 0 0 0 0 15.566233 0 0 14.927686 15.24507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.3767 C23 H43 N8 1.0620055 0 14.593274 0 15.561885 15.323829 15.509312 14.861863 14.667223 14.33532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0215 96.0215@3.1900327 3.1900327 15.182239 0 0 14.961676 15.2994585 0 15.053417 15.485546 0 14.556685 13.95174 0 0 0 0 0 0 0 14.241983 0 0 13.722914 0 0 0 0 0 583.3493 583.3493@6.6790776 6.6790776 0 13.855842 0 0 0 16.177633 0 0 16.664392 0 15.095108 0 17.161486 12.411776 0 16.101831 16.132238 0 0 15.103411 17.697443 17.8188 0 0 0 0 0 464.1095 Pratensin A 5.807072 13.961903 12.626394 0 14.031271 11.864186 0 11.997532 12.218261 0 0 0 0 0 0 0 0 0 0 0 0 0 15.554588 0 0 12.823168 13.034799 0 713.3791 713.3791@1.1180056 1.1180056 14.11748 0 0 14.23564 14.530224 0 0 0 0 0 0 0 0 18.50576 0 18.56505 0 18.558458 0 0 0 0 0 0 0 0 15.823715 266.1175 266.1175@2.2580185 2.2580185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1474.8792 1474.8792@7.683119 7.683119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.9543 null 3.8580432 3.8580432 0 0 0 0 0 0 0 0 0 0 0 0 0 15.217201 15.22788 15.463908 15.565251 15.5801115 0 0 0 0 0 0 0 0 0 704.4768 704.4768@0.9800046 0.9800046 0 0 0 15.532355 15.586723 15.700766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0214 72.0214@2.7510254 2.7510254 17.413736 17.884087 17.378988 0 16.29171 17.124565 17.488985 15.202774 0 15.20331 18.211542 0 0 16.609583 16.591143 16.664948 0 0 18.040085 17.901545 17.626657 0 17.712286 0 18.096869 17.952991 0 94.0527 94.0527@8.221076 8.221076 0 0 0 0 0 0 0 13.7549925 0 0 0 0 13.418906 0 0 0 0 0 0 0 0 14.40687 0 0 0 0 0 216.1094 216.1094@7.846079 7.846079 0 0 0 0 0 0 0 0 0 14.451081 13.916626 0 0 0 0 0 0 0 0 0 0 15.629812 0 0 0 0 0 1518.9058 1518.9058@7.7680683 7.7680683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.9992 110.9992@7.1100793 7.1100793 14.0574 0 0 0 14.360847 0 15.411015 14.525154 0 16.150204 0 0 0 0 0 0 0 0 0 0 0 14.7215805 0 0 0 0 0 445.8826 445.8826@5.593051 5.593051 14.292969 0 0 14.166634 14.260037 0 14.571456 14.735344 0 14.291171 14.020459 0 0 0 0 0 0 0 14.152919 13.614825 0 15.610304 0 0 0 13.316848 0 285.2662 285.2662@3.0180297 3.0180297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.1421 293.1421@6.762078 6.762078 14.555967 0 0 0 0 0 14.356727 13.966415 0 0 0 0 0 0 0 0 0 0 0 0 0 12.2535515 0 0 0 0 0 279.1292 279.1292@7.416079 7.416079 16.675365 0 0 15.750366 16.012297 0 16.000263 16.483076 0 15.4600725 15.319778 0 0 0 0 0 0 0 16.776304 0 0 19.178982 0 0 16.496948 0 0 113.0481 113.0481@6.479202 6.479202 14.93889 0 0 14.555009 14.829871 0 15.032046 15.258714 0 14.765596 14.5916395 0 0 0 0 0 0 0 14.415081 0 0 16.055622 0 0 14.212649 13.489471 0 228.1583 228.1583@8.7900505 8.7900505 13.615514 0 0 13.567956 13.930091 0 15.127913 15.445015 0 14.941277 14.876325 0 13.082648 0 0 0 0 0 0 0 0 15.03686 0 0 14.345059 13.727177 0 188.1517 188.1517@9.544061 9.544061 0 0 0 0 0 0 0 0 0 14.27088 14.105417 0 0 0 0 0 0 0 13.953833 13.093252 0 15.528912 0 0 14.109178 13.317413 0 624.271 624.271@9.561059 9.561059 0 0 0 0 0 0 0 0 0 17.079006 16.887197 0 16.255453 0 0 0 0 0 15.891831 15.783433 0 16.562346 0 0 0 0 0 75.0327 75.0327@6.845008 6.845008 0 0 0 0 14.640923 0 15.497042 15.634698 0 15.22942 14.754209 0 0 0 0 0 0 0 0 0 0 16.191559 0 0 0 0 0 1400.8054 1400.8054@7.951069 7.951069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.0515 Kinetin Riboside 6.545079 15.339433 15.239076 14.183867 15.452048 15.419928 13.315574 15.2889385 15.473261 14.205641 0 13.516931 12.544482 13.6052475 0 0 13.029978 0 0 11.720244 12.582613 13.322914 0 13.661666 0 15.22532 15.192061 0 739.5433 PE(P-16:0/19:0) 1.652011 15.027733 14.554948 15.2146225 15.632342 14.772624 15.7629 14.380731 15.210785 15.388152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.032 90.032@2.6670244 2.6670244 0 14.071964 17.360512 0 16.958168 17.674192 16.816772 0 15.655139 16.999239 0 0 13.145454 0 0 0 0 0 0 0 0 0 0 0 15.496198 0 16.635391 433.102 433.102@6.4710755 6.4710755 15.407799 14.400212 12.827342 15.185883 15.107748 0 15.318084 15.350388 12.888743 15.051506 14.881114 0 13.078151 0 0 11.974055 0 0 14.976654 14.515206 13.905388 15.514191 13.345683 0 14.989217 14.605364 0 117.1152 117.1152@3.0910308 3.0910308 14.287785 0 0 13.987264 14.866458 0 14.88541 15.27903 0 14.446372 14.278812 0 0 0 0 0 0 0 13.206252 0 0 15.460456 0 0 0 0 0 251.1 251.1@7.3600793 7.3600793 14.994972 0 0 0 14.254585 0 0 14.6816225 0 0 0 0 0 0 0 0 0 0 14.963122 0 0 16.871376 0 0 14.303995 0 0 210.0514 210.0514@7.02208 7.02208 13.966055 11.776022 0 13.548701 13.962444 0 13.895764 14.352043 0 13.955013 13.890454 0 0 0 0 0 0 0 13.4759865 12.515946 0 15.124726 0 0 13.406604 0 0 227.0906 Deoxycytidine 3.9760466 C00881 0 0 0 0 0 0 0 0 0 15.01807 15.242131 0 0 0 0 0 0 0 15.011489 15.347309 15.165064 14.814683 12.920354 0 15.158018 15.248261 0 114.0315 114.0315@2.7600274 2.7600274 0 0 0 14.882071 14.625594 0 14.597703 14.64875 0 0 0 0 0 0 0 0 0 0 0 0 0 13.197678 0 0 15.25978 0 0 695.5163 CerP(d18:1/20:0) 1.5170095 13.9675865 14.289227 14.323055 14.683324 14.61379 15.146091 14.082481 14.1472845 14.808411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66.0476 66.0476@8.508073 8.508073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.8946 377.8946@5.605058 5.605058 14.222645 0 0 14.08912 14.122424 0 14.421276 14.635831 0 0 13.961992 0 0 0 0 0 0 0 0 0 0 15.378531 0 0 0 0 0 549.1957 549.1957@5.767072 5.767072 14.02072 13.550507 0 14.047464 13.19691 0 13.768184 13.496479 0 13.853212 12.147204 0 0 0 0 0 0 0 0 0 0 15.088085 0 0 13.887792 13.181463 0 411.1111 411.1111@7.9710784 7.9710784 0 0 0 0 0 0 0 0 0 13.50829 13.116668 0 0 0 0 0 0 0 13.069786 11.890644 0 15.087712 0 0 0 0 0 159.0352 159.0352@6.0140753 6.0140753 0 0 0 0 0 0 0 0 0 14.774633 14.652958 0 0 0 0 0 0 0 14.143462 0 0 15.359886 0 0 0 0 0 395.119 395.119@3.1640322 3.1640322 0 0 0 0 0 0 0 0 0 0 0 14.986019 15.204953 0 0 14.3610525 0 0 0 12.089782 13.620449 0 14.850333 0 0 0 0 252.9738 252.9738@7.363081 7.363081 0 0 0 0 0 0 0 13.1090145 0 0 0 0 0 0 0 0 0 0 0 0 0 14.612292 0 0 0 0 0 115.0632 D-Proline 7.391088 C16435 14.365025 0 0 13.379649 15.099306 0 14.843086 14.746567 12.254142 0 14.44035 0 0 0 0 0 0 0 0 0 0 0 12.17149 0 0 0 0 473.2802 473.2802@6.135073 6.135073 15.9745035 0 15.501153 15.990037 16.034046 15.505346 16.50092 16.52488 15.867158 16.708344 16.733639 16.608082 16.12876 16.143145 0 15.433324 15.44317 15.482681 16.508522 16.339764 16.43884 16.76618 16.488718 0 16.17917 16.252573 16.15466 827.595 PS(O-16:0/22:0) 2.069016 14.049849 14.661055 14.749136 15.145136 15.114963 15.224114 14.2425785 14.146091 14.9710045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.0352 154.0352@6.669077 6.669077 0 0 0 0 0 0 0 0 0 14.046101 13.340268 0 0 0 0 0 0 0 14.133463 0 0 15.54822 0 0 0 0 0 445.3059 C24 H39 N5 O3 1.2070068 14.2968445 14.469833 14.50053 14.412768 14.334832 14.506679 15.141627 15.0728855 15.348866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.570805 11.731743 11.668885 306.0187 306.0187@3.1310315 3.1310315 0 0 15.584552 0 0 15.307272 0 0 15.375514 0 0 15.335878 15.61936 0 0 0 0 0 0 14.150065 15.223209 0 15.16632 0 0 0 0 582.1452 582.1452@6.316079 6.316079 13.763316 0 0 13.261213 12.314584 0 13.525765 12.902186 0 14.057822 0 0 0 0 0 0 0 0 14.0473795 13.586957 12.871327 14.924069 0 0 14.063985 13.854673 0 105.0791 105.0791@5.7520766 5.7520766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 644.3488 644.3488@8.515075 8.515075 15.191253 14.287569 12.518653 15.054052 15.298492 0 15.169925 14.9649725 12.413363 13.557224 14.371641 0 13.070122 0 0 12.007028 0 0 14.10337 13.939212 13.198598 12.592925 13.508414 0 14.293544 14.068694 0 82.0535 82.0535@3.7680466 3.7680466 0 0 0 0 0 0 0 0 12.244958 0 0 13.174145 0 0 11.879966 0 0 0 0 0 0 0 0 0 0 0 0 209.1092 209.1092@1.9700149 1.9700149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 651.4918 C31 H61 N11 O4 1.2310067 14.574357 14.481042 14.392921 15.057442 15.101278 14.775405 14.714621 14.676343 14.142825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 650.3572 Digoxigenin bisdigitoxoside 8.518076 14.58643 15.264222 14.276197 14.674689 14.579434 13.108524 14.439246 13.666779 14.029373 11.867664 13.277868 12.276707 14.073975 0 0 0 0 0 12.907078 13.776742 14.253256 0 14.562064 0 13.711237 14.782845 0 909.2248 909.2248@0.96400464 0.96400464 0 0 0 0 0 0 0 0 0 0 14.003166 14.372866 0 0 11.938109 0 13.374767 12.545447 12.231222 15.039218 13.925183 0 0 0 0 0 0 551.2537 551.2537@9.530061 9.530061 0 0 0 0 0 0 0 0 0 16.217257 15.246555 0 0 0 0 0 0 0 0 0 0 13.45134 0 0 0 0 0 413.1169 413.1169@1.9210144 1.9210144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 990.5935 990.5935@6.2510767 6.2510767 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.0634 175.0634@3.6910403 3.6910403 0 0 0 0 0 0 0 0 0 14.287712 13.910455 0 0 0 0 0 0 0 13.870076 12.487337 11.636624 15.01293 0 0 0 0 0 94.0532 94.0532@8.213077 8.213077 0 0 0 0 0 0 0 13.757181 0 0 0 0 0 0 0 0 0 0 0 0 0 14.40687 0 0 0 0 0 346.09 346.09@5.855071 5.855071 13.868727 13.515207 13.044565 13.988773 13.960092 12.871135 13.926759 14.159241 12.996473 13.758744 13.408728 12.649705 0 12.343185 0 12.129283 12.055622 12.162392 13.533451 13.415609 0 14.892259 0 0 13.643743 13.213712 12.849209 89.0482 89.0482@6.626077 6.626077 0 0 0 0 0 0 13.437622 13.796952 0 13.194911 12.362765 0 0 0 0 0 0 0 0 0 0 14.7725725 0 0 0 0 0 687.1806 687.1806@0.9730045 0.9730045 0 0 0 0 0 0 0 0 0 0 16.013214 16.293041 0 0 0 0 15.527232 0 0 16.5451 0 0 0 0 0 0 0 126.0902 126.0902@8.353083 8.353083 15.312316 15.060991 0 15.143104 15.191136 13.479907 15.152165 15.207701 14.265323 15.169611 15.128962 13.3592005 0 0 0 0 0 0 15.59552 15.341658 0 15.363417 14.483816 0 15.17356 14.841417 0 142.0172 142.0172@7.1370826 7.1370826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0396 100.0396@1.6080109 1.6080109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.1262 414.1262@1.8650138 1.8650138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.748297 0 0 0 0 0 420.3093 420.3093@1.0520035 1.0520035 13.363725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.1052 311.1052@7.46108 7.46108 14.835508 0 0 0 14.080401 0 13.884265 14.527416 0 0 0 0 0 0 0 0 0 0 14.72542 0 0 17.70744 0 0 14.0672655 0 0 958.9596 958.9596@8.071078 8.071078 13.907172 15.121574 13.980318 14.445274 0 14.979961 14.940543 0 15.015458 0 0 0 14.779976 0 0 13.921655 0 0 0 0 14.609582 0 15.000132 0 14.05418 14.2898035 0 748.1812 748.1812@6.0150723 6.0150723 0 0 0 0 0 0 0 0 0 14.985842 14.804433 0 0 0 0 0 0 0 14.265761 13.086137 0 13.848819 0 0 0 0 0 311.3548 311.3548@4.0980463 4.0980463 16.071148 15.845636 15.397173 15.625737 16.064405 0 16.024296 15.72238 0 16.067623 16.055643 0 0 0 0 0 0 0 16.095665 15.936063 0 15.959979 16.133924 0 16.110748 0 0 581.263 581.263@6.5050755 6.5050755 0 0 0 0 0 0 0 11.321928 0 0 0 0 0 0 0 0 0 0 12.780334 0 0 14.053671 0 0 0 0 0 113.0928 113.0928@8.278077 8.278077 14.451727 13.344573 11.791163 14.384446 14.341658 0 14.82893 15.011927 0 14.76425 14.726804 0 0 0 0 0 0 0 0 0 0 15.536916 0 0 14.510825 13.102796 0 229.0438 229.0438@7.01108 7.01108 13.666113 0 0 13.236912 13.682446 0 13.503577 14.054349 0 13.385862 13.510764 0 0 0 0 0 0 0 13.053417 12.24109 0 14.844853 0 0 12.979246 0 0 298.0453 298.0453@7.2340794 7.2340794 0 0 0 0 0 0 0 0 0 14.505874 14.3642025 0 0 0 0 0 0 0 14.348866 13.595258 12.647234 15.098731 0 0 0 0 0 651.4908 C31 H61 N11 O4 nullnullnull 1.4260087 1.4260087 13.820079 14.310613 14.357896 14.636682 14.396403 15.089161 13.979515 13.886172 14.515206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.9818 222.9818@7.1290817 7.1290817 0 0 0 0 12.751544 0 0 13.194296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85.0871 85.0871@6.553076 6.553076 0 0 0 15.202047 0 0 15.237173 0 0 12.632314 14.592399 0 0 0 0 0 0 0 0 14.862105 0 14.013672 0 0 15.182083 0 0 525.2281 525.2281@9.5150585 9.5150585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.586957 0 0 0 0 0 607.4643 C29 H57 N11 O3 nullnullnull 1.2020066 1.2020066 13.623196 13.892258 14.227991 14.373478 14.188821 14.870028 13.674414 13.387209 14.30905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 960.5411 960.5411@7.1830096 7.1830096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.1178 459.1178@6.4810796 6.4810796 14.146728 12.787902 12.309477 13.776022 14.520741 0 14.204113 14.647346 12.1661625 13.722167 13.998238 0 11.857981 0 0 0 0 0 13.655195 12.92611 12.201204 14.240791 12.59968 0 13.44605 12.760928 0 608.2759 608.2759@9.246065 9.246065 0 0 0 0 0 0 0 0 0 14.737301 15.203959 0 0 0 0 0 0 0 14.854137 14.027301 0 0 0 0 0 0 0 229.2403 229.2403@3.9960525 3.9960525 0 0 0 13.919888 13.858758 13.910455 0 0 0 0 0 0 0 0 11.952377 14.717463 14.719496 14.771644 0 0 0 0 11.829326 0 0 0 0 428.1599 428.1599@6.1650724 6.1650724 12.364681 11.3117485 0 12.314301 12.657542 0 12.865154 13.162863 0 13.013496 13.059852 0 0 0 0 0 0 0 12.774787 12.121858 0 14.677334 11.697401 0 12.248521 11.976563 0 337.0765 337.0765@7.4470816 7.4470816 0 0 0 0 0 0 0 0 0 14.797611 14.656481 0 0 0 0 0 0 0 0 0 0 14.535822 0 0 0 0 0 677.4702 677.4702@1.6410108 1.6410108 0 0 0 0 0 0 16.658045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.123455 0 0 0 0 0 152.0941 152.0941@8.714073 8.714073 14.098031 12.223097 0 14.021674 14.148318 0 14.667334 14.951968 0 14.498476 14.226637 0 12.869594 0 0 12.220379 0 0 0 0 0 14.7737055 11.741045 0 14.021674 13.754469 0 1474.9656 1474.9656@4.9970303 4.9970303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.1198 8-C-Methylvelloquercetin 3-methyl ether nullnullnull 5.8010707 5.8010707 16.166319 14.671265 14.528881 16.27923 14.265834 14.505563 15.676095 14.579493 13.6738615 14.084393 0 0 0 0 0 13.490976 0 0 14.951739 0 0 17.501759 0 0 14.207166 15.409191 14.480537 302.0451 302.0451@6.465082 6.465082 14.704282 13.860118 0 14.524236 14.255618 0 14.577075 14.510332 0 14.28533 14.160738 0 0 0 0 0 0 0 14.244215 13.777769 13.363177 14.7689085 0 0 14.505998 14.178821 0 445.115 445.115@6.8230767 6.8230767 0 0 0 0 0 0 0 0 0 13.847058 13.774993 0 11.644758 0 0 0 0 0 13.657765 13.030839 12.324463 14.73047 0 0 0 0 0 787.3601 787.3601@5.77907 5.77907 14.635038 0 0 14.699898 14.750498 0 14.860602 14.470722 14.125091 14.27314 14.2495575 0 0 0 0 13.048146 0 0 14.289083 0 0 12.076816 13.913918 0 0 14.273432 0 613.1636 613.1636@0.97300386 0.97300386 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.06407 0 0 0 0 0 0 0 0 437.2051 437.2051@1.894014 1.894014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.610217 0 0 0 0 0 98.0369 98.0369@3.2160327 3.2160327 0 0 0 12.956195 0 0 14.389767 14.009479 0 13.307485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617.1882 617.1882@5.760075 5.760075 12.40594 11.949098 0 13.41917 0 0 11.802113 0 0 13.049849 0 0 0 0 0 0 0 0 12.984241 12.848623 0 14.52393 0 0 13.167261 0 0 493.396 nullnullnull 1.1500024 1.1500024 0 0 0 14.794415 14.602408 14.709892 0 13.63968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.1133 N-Formylmethionylphenylalanine 3.5560377 0 0 0 0 0 0 0 0 0 14.749347 14.614019 12.22942 11.385862 11.67816 0 11.532843 11.779719 11.657765 14.500406 13.968757 13.612753 13.903788 12.053247 0 0 0 0 246.0522 Phosphatidyl glycerol 2.7710257 C03274 0 0 0 0 0 14.847938 0 0 0 0 0 0 15.075647 14.534485 14.52252 15.283305 14.826101 14.870413 0 0 0 0 0 0 0 0 13.704335 537.4225 C26 H57 N4 O7 1.1880064 13.989838 14.059259 14.082981 14.821526 14.400346 14.7000065 14.14091 14.31345 14.394864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390.2761 390.2761@1.6050119 1.6050119 13.436842 0 0 11.99223 0 12.407268 12.676398 0 0 11.444497 11.984062 12.197524 0 0 0 0 0 0 12.746094 11.861088 11.464546 13.680799 0 0 0 0 12.473959 150.0281 150.0281@7.1310854 7.1310854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.0945 Nizatidine 3.7880418 C07270 14.621479 14.055791 0 14.768082 14.517854 0 14.628559 14.551348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.1367 275.1367@7.446079 7.446079 14.894676 0 0 0 14.27903 0 14.069114 14.588774 0 0 0 0 0 0 0 0 0 0 14.924627 0 0 15.909214 0 0 14.232945 0 0 751.395 751.395@0.97800475 0.97800475 12.666889 12.7893305 12.601539 13.699246 13.808965 13.7248335 13.544843 13.598286 12.996297 12.929073 13.693051 13.647459 13.634244 13.988685 13.536976 13.153076 13.197217 13.043027 14.082565 14.045674 13.90933 13.517055 0 0 14.61258 13.704984 14.484068 202.0459 202.0459@6.563066 6.563066 0 0 0 0 14.092756 0 0 14.637248 0 0 14.178742 0 0 0 0 0 0 0 11.474213 0 0 13.873637 0 0 0 14.061202 0 248.0829 248.0829@7.6700826 7.6700826 11.552669 0 0 0 0 0 0 0 0 13.432802 13.270587 0 0 0 0 0 0 0 0 0 0 14.520496 0 0 12.019591 0 0 65.0125 65.0125@6.9540534 6.9540534 13.029116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.776228 0 0 0 0 0 0 0 0 361.243 361.243@8.565074 8.565074 14.070205 13.172428 12.461223 13.821475 14.056045 0 14.317271 14.467032 12.489597 14.267225 13.928427 0 14.926527 0 0 12.493105 0 0 12.010878 13.363861 11.878817 14.269566 12.315433 0 14.662334 14.075146 0 389.9429 389.9429@1.6040114 1.6040114 13.436842 0 0 11.99223 11.63481 12.407268 12.676398 0 0 11.444497 11.984062 12.197524 0 11.998943 0 0 0 0 12.746094 11.861088 11.464546 13.680799 0 0 0 0 12.473959 1518.9952 1518.9952@5.08803 5.08803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1877.4844 1877.4844@6.2590013 6.2590013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.0434 164.0434@7.1320896 7.1320896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.114 324.114@4.0260453 4.0260453 0 0 0 0 0 0 0 0 0 13.411511 11.460456 0 0 0 0 0 0 0 12.598052 0 0 14.434889 0 0 0 0 0 1018.4709 1018.4709@8.519011 8.519011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.028 215.028@7.0170803 7.0170803 13.912702 12.340685 0 13.650266 14.041745 0 13.883598 14.304851 0 13.884551 13.777358 0 0 0 0 0 0 0 13.533573 12.674854 0 15.0870075 0 0 13.369733 0 0 695.5172 CerP(d18:1/20:0) nullnullnull 1.3850082 1.3850082 13.8328905 14.016721 13.693487 14.568965 14.668165 14.24763 14.23392 14.320448 13.77056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.0979 334.0979@6.848079 6.848079 0 0 0 0 0 0 0 0 0 13.700981 14.157504 0 12.28973 0 0 0 0 0 13.647459 13.598052 12.729408 0 12.645208 0 0 0 0 428.3131 C21 H36 N10 1.0870054 14.428556 14.377752 14.516315 15.033854 14.980988 14.94937 14.395064 14.163178 14.2620945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1241 297.1241@2.6730244 2.6730244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 758.2072 > limit nullnullnull 3.4400363 :8 3.4400363 12.97549 0 0 13.705092 13.830021 0 14.466778 14.780334 0 0 0 0 0 0 0 0 0 0 0 0 0 13.469642 0 0 0 0 0 74.0373 74.0373@1.6090114 1.6090114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 639.3048 639.3048@9.549058 9.549058 0 0 0 0 0 0 0 0 0 13.655866 13.949462 0 0 0 0 14.441583 0 0 0 0 0 15.357174 0 0 0 0 0 537.2225 537.2225@9.808051 9.808051 0 0 0 0 0 0 0 0 0 13.884171 13.750813 0 0 0 0 0 0 0 13.51274 12.290019 0 14.677004 0 0 0 0 0 325.1546 325.1546@2.8290265 2.8290265 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.0909 427.0909@6.371078 6.371078 13.432802 13.51459 0 13.549063 12.615629 0 13.02098 12.908393 11.365775 13.747145 12.971723 0 11.610102 0 0 11.751126 0 0 13.623997 13.813882 13.26415 14.556026 12.082814 0 13.582259 13.587895 0 141.0394 141.0394@6.5450807 6.5450807 12.684311 0 0 0 0 0 0 13.573765 0 12.556266 11.801708 0 0 0 0 0 0 0 0 0 0 14.831258 0 0 14.487023 0 0 671.401 671.401@7.3780813 7.3780813 0 0 0 0 0 0 0 0 0 16.075666 16.06352 0 0 0 0 0 0 0 15.748297 0 0 16.132921 0 0 0 0 0 196.0933 C5 H14 N3 O5 8.969069 17.150433 16.190443 0 16.890312 16.7255 0 16.810421 0 15.451726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.482492 16.317766 0 174.0723 174.0723@1.6030107 1.6030107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 696.445 C22 H54 N19 O7 8.279078 14.563911 14.097539 13.594559 14.487652 14.668941 12.1718025 14.647346 14.758066 13.3791065 13.345129 13.7583275 0 13.039262 0 0 0 0 0 13.6543 13.477506 13.128962 13.797662 13.517793 0 14.336019 14.465693 0 679.3588 679.3588@6.7070775 6.7070775 0 0 0 0 13.979246 0 14.434499 14.746882 0 0 0 0 0 0 0 0 0 0 13.588949 0 0 14.887982 0 0 13.945627 0 0 236.1265 C9 H14 N7 O 1.8240138 14.933091 14.446307 14.402812 14.969386 15.058414 14.546473 15.23433 15.388858 14.761967 0 13.738303 0 0 0 0 0 0 0 0 0 0 14.378837 0 0 14.565934 14.358857 14.381948 80.0268 80.0268@2.777026 2.777026 16.841146 0 0 16.746212 0 0 15.983662 16.527218 0 16.621138 16.658197 0 0 0 0 0 0 0 16.21739 0 0 11.511753 0 0 16.347586 16.189283 0 311.3548 311.3548@2.9420285 2.9420285 12.945444 0 0 13.107707 12.630722 14.300495 12.804131 12.818182 0 12.631632 13.153076 0 0 0 0 0 0 0 11.579315 15.149629 0 12.682994 0 0 14.526865 0 0 549.6203 C38 H79 N 3.3280346 0 0 0 0 0 0 0 0 0 13.235865 0 0 0 0 0 15.58126 12.457125 13.274378 0 0 0 0 0 0 0 0 0 2018.5247 2018.5247@6.2540026 6.2540026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 806.4205 806.4205@8.505054 8.505054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1342.8896 1342.8896@4.733027 4.733027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1430.9423 1430.9423@4.921029 4.921029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.2511 391.2511@1.0290052 1.0290052 0 0 0 14.599332 14.579198 14.593274 0 0 0 0 0 0 0 0 0 0 0 0 12.67353 0 0 0 0 0 0 0 0 100.0337 100.0337@1.9460144 1.9460144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.0601 399.0601@6.53808 6.53808 14.479149 13.993734 0 14.42029 13.715855 0 14.1698475 14.030666 0 12.083479 12.9019985 0 0 0 0 0 0 0 12.485327 12.78484 12.813981 0 11.408329 0 14.47104 14.230321 0 258.0895 258.0895@1.8240132 1.8240132 0 0 0 0 0 0 12.21128 12.668663 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.134 Neopinone 3.1480317 C06172 0 0 0 0 0 0 0 0 0 14.271026 14.46346 12.580729 0 0 0 0 0 0 14.628446 14.666779 14.571516 0 13.944986 0 12.286846 12.24585 0 304.1001 304.1001@5.8820734 5.8820734 13.246146 12.713816 12.14625 13.383029 13.338876 11.645658 13.384918 13.516316 12.029632 13.120885 12.973159 11.645658 11.897467 0 0 11.538189 11.376125 11.401946 13.040976 12.849992 12.274379 14.380731 12.357827 0 13.326991 12.964161 11.90049 470.1755 470.1755@3.9600444 3.9600444 0 0 0 0 0 0 0 0 0 13.184566 13.075313 0 0 0 0 0 0 0 14.322773 12.8902645 0 13.83368 0 0 13.744413 12.816983 0 270.058 270.058@2.2570188 2.2570188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1093 264.1093@7.37408 7.37408 12.984953 0 0 12.922956 13.167575 0 12.945078 13.266788 0 13.352319 13.250594 0 0 0 0 0 0 0 0 0 0 14.388085 11.55842 0 12.202736 0 0 739.5424 PE(P-16:0/19:0) nullnullnull 1.5800104 1.5800104 15.027733 13.644982 15.2146225 15.632342 14.303995 15.7629 14.205717 15.210785 15.388152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 727.6832 727.6832@6.2550745 6.2550745 14.411908 13.338318 12.308908 14.22053 14.348866 0 14.312812 14.349834 12.355626 14.077733 13.9728 0 12.275834 0 0 0 0 0 14.000441 13.533573 12.775405 12.794821 12.756765 0 14.066257 13.640584 0 129.1516 129.1516@2.8260264 2.8260264 14.14059 14.981031 15.384379 12.818782 12.378023 0 12.777666 15.005317 15.694439 15.723261 16.086592 0 0 0 0 0 0 0 15.011445 0 0 0 15.960884 0 13.465566 13.995856 0 188.1306 188.1306@4.088048 4.088048 0 0 13.1369915 0 14.403611 13.30592 0 12.846862 0 12.944529 14.435214 16.075083 0 15.774683 15.912233 15.83153 15.771825 12.404609 12.355626 0 16.22833 0 0 0 12.920725 13.66578 0 355.1477 355.1477@7.026079 7.026079 0 0 0 0 0 0 0 0 0 14.296557 14.174379 0 12.691743 0 0 12.5326 0 0 14.320871 13.575421 12.764042 14.71172 12.529186 0 0 0 0 417.069 417.069@6.4020777 6.4020777 11.762797 14.1871195 12.512247 13.552189 0 11.682556 12.82774 11.849405 12.496605 12.429145 11.886458 0 13.330076 0 0 13.329516 0 0 12.591522 14.401413 14.218943 14.846812 12.946176 0 13.275833 14.400012 0 187.084 187.084@7.6490917 7.6490917 12.4550705 0 0 11.933322 11.794416 0 12.646784 0 0 0 0 0 0 0 0 0 0 0 12.524542 0 0 0 0 0 12.739779 11.95565 0 871.6214 PS(22:0/20:2(11Z,14Z)) 2.3420196 13.83012 13.911953 13.885791 14.400012 14.343741 14.370212 14.103944 14.060274 14.090527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 491.3795 C21 H43 N14 1.153006 13.387074 13.496104 13.728665 14.234817 14.114636 14.184488 13.625937 13.536733 13.72526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1073.2932 1073.2932@0.96100026 0.96100026 0 11.547859 0 0 0 0 0 0 0 0 14.038147 14.453464 11.511258 11.6151705 12.18828 0 12.272046 0 11.587777 14.490098 0 0 0 0 0 0 0 1512.3239 1512.3239@6.2510047 6.2510047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.0986 C7 H15 N O4 1.275007 0 0 0 0 0 0 0 0 0 14.2382555 14.346999 14.566589 14.564626 14.52656 14.5533285 0 13.417588 0 13.735451 13.955923 0 11.807757 11.991522 0 14.259302 14.389967 14.319178 112.0631 C5 H8 N2 O 7.3360786 0 0 0 0 0 0 0 0 0 14.561526 14.447858 0 13.727601 0 0 14.407334 0 0 0 0 0 0 0 0 0 0 0 302.0481 302.0481@5.8910756 5.8910756 13.530406 12.317412 0 13.239152 13.595374 0 13.649706 14.027128 11.485829 13.785759 13.810572 0 0 0 0 12.019243 11.523071 0 13.670656 13.019938 12.398744 14.168437 12.49085 0 13.984952 13.409788 0 1122.673 1122.673@6.846088 6.846088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453.1021 453.1021@8.405076 8.405076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.730682 0 0 0 0 0 436.2499 436.2499@8.367076 8.367076 0 0 0 0 0 0 0 0 0 0 0 13.0568075 15.009785 0 0 14.631632 0 0 14.371844 14.16192 15.072467 0 14.778128 0 0 0 0 396.1196 8-C-Methylvelloquercetin 3-methyl ether nullnullnull 5.8230705 5.8230705 16.166319 14.011664 14.528881 16.27923 14.265834 14.505563 14.8108225 14.579493 13.6738615 14.084393 0 0 0 12.778077 0 0 12.345406 0 14.951739 14.200974 0 17.501759 0 0 14.207166 15.409191 14.480537 485.2445 485.2445@6.135073 6.135073 12.883788 0 0 12.829921 12.862831 0 13.338876 13.889314 0 13.28699 13.15371 0 0 0 0 0 0 0 12.9547415 12.558182 12.081484 14.19414 12.108851 0 12.538431 12.180531 0 117.1152 117.1152@5.7220707 5.7220707 0 0 0 0 0 11.715961 12.931661 0 13.755723 11.566529 13.354386 13.46263 0 0 13.228067 14.376058 13.164592 0 0 0 12.248224 0 0 0 13.009654 12.42075 0 668.1908 668.1908@6.8510766 6.8510766 0 0 0 0 0 0 0 0 0 13.77118 13.658434 0 11.942882 0 0 0 0 0 0 13.092757 12.6197605 14.344503 0 0 0 0 0 489.3655 Lucidine B 1.1240058 C09869 13.294909 13.375311 13.513728 14.076732 14.111788 14.159004 13.300209 13.327271 13.456611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 990.5969 990.5969@6.478105 6.478105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1386.914 1386.914@4.7310276 4.7310276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.1309 279.1309@7.4580846 7.4580846 0 14.278304 0 0 0 0 16.000263 0 0 15.4600725 15.319778 0 0 0 0 0 0 0 16.776304 15.712903 0 0 14.417918 0 16.496948 15.406204 0 715.199 715.199@6.3290744 6.3290744 13.827541 13.47624 0 13.714997 12.898979 0 13.565341 13.147364 0 13.948732 13.323477 0 11.744413 0 0 11.561287 0 0 14.044223 14.06609 13.536246 13.613329 11.974773 0 14.085971 14.052399 0 586.2452 586.2452@3.285034 3.285034 0 0 0 0 0 0 0 0 0 12.969747 13.357964 11.332037 12.260037 0 0 0 0 0 13.413893 13.962625 14.374428 0 13.550747 0 0 0 0 823.5639 PS(P-16:0/22:1(11Z)) 1.5430098 13.91644 14.033594 14.138112 14.588364 14.557104 14.67491 14.264369 14.1511755 14.2179575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.1364 275.1364@7.019083 7.019083 13.4824295 0 0 0 0 0 0 12.895764 0 0 0 0 0 0 0 0 0 0 12.657319 0 0 14.075228 0 0 0 0 0 541.1438 C23 H27 N O14 3.7940414 13.759367 0 0 13.599099 13.368234 0 14.128236 14.154976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 441.145 441.145@1.9210144 1.9210144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460.2854 460.2854@8.510075 8.510075 14.028424 0 0 13.633109 13.677169 0 12.964702 13.992849 0 13.241089 12.429667 0 0 0 0 0 0 0 12.900489 12.1130905 0 14.470151 0 0 13.406471 0 0 685.1941 685.1941@0.9710047 0.9710047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.994176 0 0 0 0 0 0 0 535.4067 MID42466:11?-(4-dimethylaminophenyl)-1?,25-dihydroxyvitamin D3 / 11?-(4-dimethylaminophenyl)-1?,25-d 1.1940064 13.231971 13.448761 13.433976 13.912046 13.931199 14.196064 13.24094 13.243917 13.50134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 557.1124 557.1124@6.0000725 6.0000725 0 0 0 0 0 0 0 0 0 13.162077 12.982994 0 0 0 0 0 0 0 12.933507 12.457638 0 14.122181 0 0 0 0 0 784.1287 784.1287@6.4130774 6.4130774 13.948641 13.476113 13.595724 13.850285 14.120805 12.538431 13.851457 13.710161 13.498475 13.4550705 13.722701 0 13.599681 0 0 12.669549 0 0 13.721419 13.202889 13.040976 11.9939995 13.4338455 0 13.62331 13.467096 0 837.1974 837.1974@0.96800476 0.96800476 0 0 0 0 0 0 0 0 0 0 13.789737 14.286268 0 0 0 0 12.844706 11.741045 0 14.097291 12.920539 0 0 0 0 0 0 569.2646 569.2646@9.53106 9.53106 0 0 0 0 0 0 0 0 0 13.199518 13.348313 0 0 0 0 0 0 0 0 0 0 11.790349 0 0 0 0 0 461.0741 461.0741@6.245074 6.245074 13.468496 11.685625 0 13.187508 13.5697365 0 13.486081 13.857106 0 13.126221 13.151175 0 0 0 0 0 0 0 12.963439 12.276124 0 14.192601 0 0 0 12.005274 0 343.1264 343.1264@7.4490805 7.4490805 15.298815 0 0 14.164985 14.502708 0 14.302282 14.7124195 0 14.113824 0 0 0 0 0 0 0 0 15.143823 13.970285 0 17.846813 0 0 15.090567 13.809869 0 113.0481 113.0481@6.5608916 6.5608916 14.704659 15.455134 0 14.336716 14.069114 0 14.441453 14.539764 14.29541 13.587309 13.171646 0 0 0 0 0 0 0 13.775713 12.273213 0 16.055622 14.80519 0 14.455969 13.711666 0 533.3923 C27 H49 N8 O3 1.1780062 13.177264 13.228217 13.382624 14.003254 13.919329 14.043626 13.087794 12.93498 13.170708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 552.2412 552.2412@6.416076 6.416076 0 0 0 0 0 0 13.615973 14.017504 0 0 0 0 0 0 0 0 0 0 0 0 0 14.315575 0 0 0 0 0 565.27 565.27@8.85307 8.85307 0 0 0 0 0 0 0 0 0 0 14.592457 0 0 0 0 0 0 0 14.022194 0 0 0 0 0 0 0 0 509.1904 509.1904@10.077044 10.077044 0 0 0 0 0 0 0 0 0 0 13.853992 0 0 0 0 0 0 0 0 0 0 15.255286 0 0 0 0 0 464.1119 Pratensin A null 5.7510715 5.7510715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.542789 13.74945 12.219168 0 0 0 0 13.117319 0 341.112 341.112@1.9400146 1.9400146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1335.7288 1335.7288@5.516004 5.516004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.1017 257.1017@4.0520463 4.0520463 0 0 0 0 0 0 0 0 0 13.040118 12.068442 0 0 0 0 0 0 0 12.567005 11.541097 0 14.25724 0 0 0 0 0 625.2786 625.2786@9.687055 9.687055 0 0 0 0 0 0 0 0 0 15.061793 15.431758 0 0 0 0 0 0 0 0 0 0 13.283523 0 0 0 0 0 150.0288 150.0288@6.960055 6.960055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.107 170.107@8.717073 8.717073 13.311464 12.212496 0 13.3955345 13.473832 0 14.007991 14.24815 0 13.645321 13.473326 0 12.39607 0 0 11.693487 0 0 0 0 0 13.810572 0 0 13.36167 13.126705 0 112.0998 112.0998@7.435081 7.435081 0 0 0 14.05723 14.255397 12.91008 0 0 0 0 0 0 0 0 0 0 13.430322 13.086633 0 0 0 0 0 0 0 0 0 148.0217 148.0217@1.0040046 1.0040046 0 0 0 0 0 0 0 0 0 0 0 14.138831 0 0 0 0 0 0 0 13.762279 0 0 0 0 0 0 0 557.2541 557.2541@9.532058 9.532058 0 0 0 0 0 0 0 0 0 11.866506 13.373953 0 0 0 0 0 0 0 13.659773 0 0 13.712204 0 0 0 0 0 518.1509 518.1509@3.4290361 3.4290361 0 0 0 0 0 0 0 0 0 14.441972 14.449408 0 0 0 0 0 0 0 14.375786 13.779104 13.818082 0 0 0 0 0 0 654.3144 654.3144@1.2020066 1.2020066 13.985576 14.128236 14.124687 14.307057 14.119913 14.128639 0 0 14.055875 13.892543 0 13.64318 13.946084 14.044478 13.775508 14.008341 13.967406 13.876229 0 0 0 0 13.793096 0 13.950374 13.915039 14.010265 581.4477 C34 H63 N O4 S 1.1980063 13.5992155 13.505316 13.529308 14.055791 14.158057 13.975759 13.728346 13.698813 13.441128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 520.1143 520.1143@0.97900444 0.97900444 0 0 0 0 0 0 0 0 0 0 13.439961 13.819381 0 0 0 0 12.9353485 0 0 13.700766 12.429667 0 0 0 0 0 0 215.027 215.027@7.016079 7.016079 13.912702 12.340685 0 13.650266 14.041745 0 13.883598 14.304851 0 13.884551 13.777358 0 0 0 0 0 0 0 13.533573 12.674854 0 15.0870075 0 0 13.369733 0 0 340.1492 Asn His Ala 3.986045 0 0 0 0 0 0 0 0 0 13.642841 14.055451 0 0 0 0 0 0 0 13.512616 13.266201 11.892922 12.819779 11.708221 0 13.37504 13.029804 0 306.0795 306.0795@6.4800754 6.4800754 14.0292015 12.917559 11.791977 13.866699 14.212345 0 14.071798 14.4326725 11.962534 13.6205635 13.8343725 0 11.383164 0 0 0 0 0 13.517178 12.741256 12.187352 14.010791 12.294046 0 13.469387 11.982636 0 783.5697 PE-NMe(18:0/18:0)[U] nullnullnull 1.8330132 1.8330132 13.626508 13.733863 15.18189 15.574387 14.240643 15.671735 14.17235 15.215343 15.355179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1607.6761 1607.6761@5.5100036 5.5100036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390.1784 390.1784@8.502074 8.502074 0 0 0 0 0 0 0 0 0 12.366049 0 0 0 0 0 0 0 0 0 0 0 14.278304 0 0 0 0 0 1653.3678 1653.3678@6.254005 6.254005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1242 297.1242@3.0990305 3.0990305 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.002727 0 12.836642 0 0 0 0 867.5907 PS(20:0/20:1(11Z)) 1.7250121 13.993558 14.115531 14.135389 14.630495 14.5750065 14.677664 14.402146 14.200592 14.366117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1563.0184 1563.0184@5.172031 5.172031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.0787 302.0787@2.7970262 2.7970262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.0437 164.0437@6.960046 6.960046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.471676 0 0 0 0 0 357.0506 357.0506@6.5630608 6.5630608 13.910737 13.381543 0 14.113336 14.07297 0 13.835063 14.222266 0 0 0 0 11.584023 0 0 11.399278 0 0 12.4545555 0 0 0 0 0 13.216443 13.527232 0 1417.7345 1417.7345@5.517054 5.517054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.0491 Leoidin Dimethyl Ether 6.556085 14.068946 13.867279 0 14.003254 13.774169 0 13.771798 13.871521 12.182705 0 0 0 11.723234 0 0 11.622509 0 0 0 0 0 0 0 0 13.305777 13.728346 0 284.1095 284.1095@6.853082 6.853082 13.511876 12.973518 11.510764 13.520495 13.629356 0 13.884743 14.1204 12.24763 13.93369 13.892733 0 12.629811 0 0 0 0 0 0 0 0 13.745359 12.616778 0 13.676397 13.388824 0 327.1305 327.1305@7.439081 7.439081 15.195602 0 0 14.440545 14.820528 0 14.755722 15.17921 0 0 0 0 0 0 0 0 0 0 14.797611 0 0 17.37727 0 0 14.187043 0 0 305.1471 305.1471@6.22005 6.22005 13.376803 12.098691 0 13.109341 13.381138 0 13.4824295 13.866604 0 13.176329 13.104435 0 0 0 0 0 0 0 12.770044 12.116994 0 14.047209 0 0 12.404876 11.691308 0 190.1345 C13 H18 O 1.0840027 0 0 0 11.374496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.416864 14.2574625 14.091353 0 0 0 12.002815 11.79157 11.863799 1298.8608 1298.8608@4.476064 4.476064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634.4716 634.4716@1.1050045 1.1050045 0 0 0 0 0 0 0 0 0 0 0 12.704985 0 0 0 0 0 13.033939 0 0 0 0 0 0 0 0 12.959822 181.9552 181.9552@7.1350827 7.1350827 0 0 0 0 0 0 0 12.61494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 579.4331 C27 H53 N11 O3 1.1950065 13.203042 13.177731 13.105581 13.656313 13.858661 13.820677 13.493481 13.412041 13.471041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 577.4179 C29 H53 N8 O4 1.1950065 13.67827 13.692506 13.469006 14.043368 14.324603 14.128881 13.578255 13.631291 13.581906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.0973 364.0973@5.8990736 5.8990736 13.109178 0 0 12.641149 12.923513 0 13.029978 13.260479 0 12.8626375 12.837234 0 0 0 0 0 0 0 12.810974 12.179909 0 13.6061735 0 0 13.183945 12.623195 0 558.2379 558.2379@8.762072 8.762072 0 0 0 0 0 0 0 0 0 0 13.723661 0 0 0 0 0 0 0 13.758431 0 0 0 0 0 0 0 0 517.3071 517.3071@6.4350758 6.4350758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1607.0457 1607.0457@5.2470317 5.2470317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.1344 334.1344@6.2260737 6.2260737 0 0 0 0 0 0 0 0 0 13.603973 13.384514 0 0 0 0 0 0 0 13.18441 12.039262 0 14.159319 0 0 0 0 0 911.6145 C24:1 Sulfatide 1.9740148 13.59584 13.751858 13.748088 14.259744 14.208006 14.255471 14.0479765 13.854186 13.957284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 503.3808 C26 H47 N8 O2 1.0120047 13.141468 13.163807 13.215685 13.834472 13.804334 13.944163 13.161919 12.653294 13.001232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.1002 180.1002@1.7080117 1.7080117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481.3613 1H-5alpha-Cholest-2-eno[3,2-b]indole 1.1950065 C15445 0 13.333994 13.244215 13.884265 14.010265 0 0 13.4845705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 654.3273 654.3273@0.9870046 0.9870046 0 0 18.268967 18.789846 0 0 0 18.168892 0 0 17.99559 18.030167 0 0 0 0 0 18.159266 19.071913 18.999502 19.087618 18.194767 18.4877 0 0 0 18.711924 68.0516 68.0516@8.502076 8.502076 13.06777 0 0 12.52821 13.092592 0 12.808763 13.308766 0 12.2839575 12.449148 0 0 0 0 0 0 0 12.858175 0 0 13.112765 0 0 12.00878 0 0 1485.7231 1485.7231@5.517051 5.517051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 535.158 535.158@0.9730048 0.9730048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.843136 0 0 13.084974 0 15.178703 14.017678 0 0 0 0 0 0 323.1041 323.1041@5.770071 5.770071 12.888363 0 0 12.82893 13.2004385 0 13.16836 13.439701 0 13.289586 13.217201 0 0 0 0 0 0 0 0 12.161761 0 12.26092 0 0 12.220379 0 0 513.1505 513.1505@1.9230142 1.9230142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 560.1419 560.1419@6.368079 6.368079 13.155609 12.928518 12.736612 13.201665 13.710806 12.2697115 13.319248 13.704011 12.772726 12.7463045 13.58461 11.7870865 11.759056 0 0 0 0 0 12.903693 12.551469 12.524052 13.154976 12.776844 0 12.401413 12.747144 0 278.139 278.139@1.6900117 1.6900117 13.928241 0 0 0 13.793705 0 14.105008 14.109667 13.317696 0 13.719497 0 0 0 0 0 12.1557665 0 0 12.020286 0 13.598518 0 0 0 13.410981 0 354.0623 354.0623@0.9890047 0.9890047 0 0 0 0 0 0 0 0 0 0 13.5173 14.130409 0 0 11.363587 0 12.656202 11.700006 0 13.218109 12.039947 0 0 0 0 0 0 719.1932 719.1932@6.322078 6.322078 13.46084 12.573411 0 13.088788 11.8372345 0 0 0 0 13.672757 12.56415 0 0 0 0 0 0 0 13.7243 13.479275 12.806549 13.481673 0 0 13.816184 13.707467 0 403.2018 Gln Glu Lys 1.1110055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.088374 14.022628 14.08945 14.237658 14.693813 0 0 0 0 806.9924 806.9924@3.2470405 3.2470405 12.983706 0 0 12.55435 11.876133 0 0 0 0 13.607446 13.462502 0 0 0 0 0 0 0 0 0 0 0 0 0 13.86525 0 0 828.4628 828.4628@6.9580503 6.9580503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1295.5042 1295.5042@5.9980516 5.9980516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.055 112.055@8.508063 8.508063 0 0 0 12.254438 13.131697 0 13.174927 13.432933 0 12.821376 12.957101 0 0 0 0 0 0 0 12.027215 0 0 13.765803 0 0 12.732591 0 0 668.1962 668.1962@7.3280797 7.3280797 0 0 0 0 0 0 0 0 0 12.115044 11.74231 0 0 0 0 0 0 0 11.627078 0 0 14.026264 0 0 0 0 0 443.0854 443.0854@6.5220776 6.5220776 12.662668 0 0 12.934796 11.815383 0 12.168359 12.15165 0 13.275251 12.301782 0 0 0 0 0 0 0 13.071463 13.324182 12.468624 13.902092 0 0 0 0 0 1031.247 1031.247@6.2460055 6.2460055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.9822 222.9822@6.958092 6.958092 12.394196 0 0 12.171176 0 0 12.342074 0 0 11.739358 0 0 0 0 0 0 0 0 11.474213 0 0 0 0 0 0 0 0 229.0435 229.0435@7.01108 7.01108 13.666113 0 0 13.236912 13.682446 0 13.503577 14.054349 0 13.385862 13.510764 0 0 0 0 0 0 0 13.053417 12.24109 0 14.854771 0 0 12.979246 0 0 357.36 357.36@2.9260283 2.9260283 11.90049 0 0 13.672757 13.713171 0 12.939028 12.813179 0 13.231221 13.398743 0 0 0 0 0 0 0 11.546894 0 0 11.354249 0 0 0 0 0 418.0697 418.0697@1.8490133 1.8490133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.844313 0 0 0 0 0 1349.7474 1349.7474@5.519049 5.519049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.9503 389.9503@5.5180664 5.5180664 12.847449 11.684749 0 12.844117 13.104927 0 13.097867 13.431758 0 12.834471 12.802919 0 0 0 0 0 0 0 12.640019 12.034112 11.518161 13.738409 11.500343 0 12.296629 11.67154 0 868.7231 868.7231@6.248075 6.248075 13.657541 13.166634 12.099677 13.715855 13.475354 0 13.422722 12.393122 12.131214 13.442165 13.314442 0 12.064742 0 0 0 0 0 13.595258 13.287423 12.46199 0 12.437492 0 13.798573 13.326991 0 352.1092 352.1092@7.4810796 7.4810796 0 0 0 0 0 0 0 0 0 14.225509 15.183365 0 0 0 0 0 0 0 14.912468 0 0 15.13262 0 0 0 0 0 715.4707 PS(O-18:0/12:0) 4.8990593 14.3713 14.363381 14.35872 14.89671 14.850333 14.967722 14.861621 13.496978 14.936684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.1709 413.1709@3.2620337 3.2620337 13.459175 14.972845 0 13.662001 13.436192 0 0 0 0 13.04593 13.430583 0 0 0 0 0 0 0 13.676397 14.526317 15.036388 0 0 0 14.759732 15.231858 0 826.2698 826.2698@3.3780346 3.3780346 0 0 0 0 0 0 0 0 0 13.300639 13.53406 0 0 0 0 0 0 0 13.568194 13.785554 14.070037 0 12.176484 0 0 0 0 390.2763 390.2763@7.3280797 7.3280797 14.404543 13.98975 13.3604355 14.509774 14.32643 12.715962 13.451468 13.28019 13.410452 0 12.405407 12.385593 14.493355 0 0 14.956376 0 0 14.957783 14.11813 14.25163 0 13.936638 0 14.22724 14.336019 0 527.243 527.243@9.5150585 9.5150585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.611947 0 0 0 0 0 1386.915 1386.915@4.7310276 4.7310276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 521.423 C20 H51 N13 O3 1.1370058 12.796243 12.816184 13.060864 13.482681 13.43593 13.553149 12.814583 12.602467 12.872867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1794.4023 1794.4023@6.256006 6.256006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 635.3353 635.3353@6.6370764 6.6370764 13.896805 0 0 13.631745 13.87075 0 14.262022 14.525092 0 13.700657 13.634131 0 0 0 0 0 0 0 0 0 0 14.617811 0 0 13.868243 13.334972 0 106.0639 106.0639@1.2466925 1.2466925 0 13.10983 0 0 0 0 0 0 0 0 0 0 0 0 0 11.77314 12.097045 0 0 0 0 0 0 0 0 0 12.540613 100.0177 100.0177@2.4810212 2.4810212 15.697917 14.860263 0 13.777153 0 0 15.729779 0 0 0 0 0 0 0 0 0 0 0 15.295696 0 0 15.173951 0 0 0 0 0 958.9589 958.9589@6.9250035 6.9250035 0 0 0 0 13.565341 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65.0126 65.0126@7.116067 7.116067 13.606521 0 0 0 0 0 15.08485 0 0 0 0 0 0 0 0 0 0 0 12.447858 0 0 14.204188 0 0 0 0 0 582.111 582.111@6.463077 6.463077 13.787903 12.833483 0 13.42574 13.270879 0 13.509403 13.379649 0 13.362081 13.090443 0 11.492855 0 0 0 0 0 13.430322 12.948367 12.467606 13.695881 11.57033 0 13.455712 13.241387 0 115.0626 115.0626@8.473 8.473 15.845024 14.6132145 0 15.725739 12.977101 15.59231 15.538916 15.664114 15.915856 17.61713 17.528027 14.052228 15.829177 0 0 17.420767 0 14.083728 18.469479 17.964703 15.657932 16.514297 16.086884 0 17.077816 16.534136 13.530163 464.1201 464.1201@0.996006 0.996006 0 0 0 0 0 0 0 0 0 0 13.657541 13.929997 0 0 0 0 12.346237 0 0 13.275543 12.016111 0 0 0 0 0 0 763.1774 763.1774@0.9720044 0.9720044 0 0 0 0 0 0 0 0 0 0 13.351215 13.793807 0 0 0 0 12.914198 11.95819 0 14.028943 12.874598 0 0 0 0 0 0 446.0977 446.0977@0.9940047 0.9940047 0 0 0 0 0 0 0 0 0 0 13.49085 13.961359 0 0 0 0 12.666224 11.495356 0 13.261508 12.092096 0 0 0 0 0 0 237.001 237.001@7.1210794 7.1210794 0 0 0 0 0 0 0 12.125091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 469.153 469.153@3.6880405 3.6880405 0 0 0 0 0 0 0 0 0 13.599099 13.643743 0 0 0 0 0 0 0 13.472564 12.670656 11.383164 12.270588 0 0 0 0 0 275.1016 275.1016@3.567038 3.567038 0 0 0 0 0 0 0 0 0 13.003166 12.869016 0 0 0 0 0 0 0 12.294046 0 0 13.966326 0 0 0 0 0 301.0663 301.0663@2.8920274 2.8920274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.171959 0 0 0 0 0 12.319954 457.9387 457.9387@5.514069 5.514069 13.138591 11.841564 0 13.0803175 13.301925 0 13.364271 13.62491 0 13.188588 13.130569 0 0 0 0 0 0 0 12.956739 12.401146 11.80292 14.090361 0 0 12.652396 12.128317 0 95.9809 95.9809@7.1310816 7.1310816 0 0 0 0 0 0 0 13.503329 0 14.880206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.2917 Oleoyl-EA(d2) 1.0860056 0 0 0 12.685187 12.5779 12.867473 12.53406 0 12.987442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 671.9005 671.9005@7.365081 7.365081 0 0 0 0 0 0 0 12.158609 0 15.05706 15.158018 12.587308 0 0 0 0 0 0 0 0 0 15.339362 0 0 0 0 0 685.1726 685.1726@5.7640743 5.7640743 11.876901 12.195065 0 12.399011 0 0 0 0 0 11.553629 0 0 0 0 0 0 0 0 12.370415 12.455327 0 13.620792 0 0 12.587308 0 0 565.4469 C29 H63 N3 O5 S 1.1860063 13.08597 13.137312 13.157663 13.695555 13.34374 13.945627 13.252073 13.175238 13.263416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 556.0906 556.0906@6.4480762 6.4480762 12.8403845 13.087959 11.375583 13.615744 13.113417 0 13.6185 13.223398 11.312316 12.992407 13.174614 0 12.059682 0 0 0 0 0 13.116668 13.34942 12.918676 13.977459 11.853699 0 13.631404 13.735133 0 1553.7106 1553.7106@5.517049 5.517049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 532.0971 532.0971@5.757072 5.757072 13.297203 13.058669 0 13.404476 0 0 12.700656 11.712527 0 13.408463 0 0 0 0 0 0 0 0 12.990459 13.237957 0 15.130691 0 0 13.44372 12.367142 0 412.2571 412.2571@6.554082 6.554082 13.53479 12.612177 12.118293 0 13.370552 11.764457 0 0 11.798877 0 0 0 0 0 0 11.893302 0 0 12.521355 12.676178 12.046783 0 0 0 0 12.72366 0 695.5167 CerP(d18:1/20:0) nullnullnull 1.4660089 1.4660089 13.957736 14.016721 13.69098 14.582259 14.61379 14.24763 14.081234 14.1472845 13.77056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1096.8153 1096.8153@4.059008 4.059008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1254.838 1254.838@4.488024 4.488024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.292 373.292@1.0770053 1.0770053 14.057484 0 14.064996 0 14.696967 0 0 14.261874 14.34859 14.570982 14.63447 0 13.526866 13.5447235 13.641713 0 0 0 14.622738 14.760096 14.800951 0 14.671873 0 0 0 14.837726 599.1381 599.1381@5.7520685 5.7520685 0 12.602002 0 12.957101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.743572 12.699572 0 0 0 0 12.988152 11.877668 0 459.3543 C22 H41 N11 1.0010047 12.788107 13.025312 13.06289 13.733228 13.669882 13.737776 12.718319 12.626394 12.813179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105.0426 105.0426@6.5540776 6.5540776 0 0 0 0 0 0 0 0 0 13.1755495 0 0 0 0 0 0 0 0 0 0 11.4998455 0 0 0 14.142028 0 0 504.1434 504.1434@6.894078 6.894078 14.009741 13.945444 0 13.967226 0 0 13.497229 13.11537 0 12.982458 0 0 12.083812 0 0 0 0 0 13.884361 13.763524 0 13.6976185 0 0 14.294262 14.190364 0 915.6464 > limit nullnullnull 2.6950247 2.6950247 13.364271 13.3592005 13.359612 13.831902 13.812879 14.186656 13.717676 13.565341 13.535275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 919.8358 919.8358@5.5170474 5.5170474 13.213103 11.858758 0 12.971185 13.407931 0 13.394865 13.587426 0 13.128316 13.071797 0 0 0 0 0 0 0 12.974594 12.214015 0 13.496479 0 0 12.544965 12.056975 0 521.5894 521.5894@3.7040417 3.7040417 0 0 0 12.621823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.641712 0 0 16.584082 0 95.9811 95.9811@6.961037 6.961037 15.321047 13.903412 0 15.133503 15.330532 0 15.232608 13.40208 0 0 15.026999 0 0 0 0 0 0 0 14.316352 0 0 12.952376 0 0 0 0 0 544.0923 544.0923@6.3810773 6.3810773 12.380731 12.831901 11.663114 12.646784 0 0 0 11.47472 0 12.982637 0 0 12.203041 0 0 12.156714 0 0 13.151016 13.629356 13.109994 13.656871 12.072803 0 13.151016 13.295913 0 188.1309 N,N-Dimethyltryptamine (DMT) nullnullnull 2.8990278 2.8990278 C08302 14.91476 14.852481 14.36523 15.868196 12.88684 0 15.802516 15.163493 14.791774 15.918933 14.833828 0 0 0 0 0 0 0 16.387142 16.274069 15.133263 12.722594 14.8078575 0 15.824959 15.969903 0 251.1018 Deoxyadenosine 2.2330186 C00559 0 0 0 0 0 0 0 0 0 13.694793 13.666779 13.378566 12.525521 12.550746 12.693269 0 11.488342 0 0 0 0 0 0 0 0 0 0 779.5383 PE(17:2(9Z,12Z)/20:0) 1.4360087 0 13.820179 13.907641 12.397942 0 14.334204 0 0 14.119671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 959.6734 Ins-1-P-Cer(t18:0/26:0) 3.0590303 11.663558 13.257092 13.2656145 12.179598 12.508537 13.717891 12.274669 12.21128 13.322914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.1154 203.1154@7.233079 7.233079 0 0 0 0 0 0 0 0 0 11.909518 11.787494 0 0 0 0 0 0 0 13.6322 13.232421 12.717034 13.723234 11.6617775 0 0 0 0 348.2503 Sativic acid 1.1370058 12.250594 12.631632 12.640923 13.285258 13.159872 13.4818 12.618615 12.563672 12.744833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 872.4909 872.4909@7.052055 7.052055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435.3337 435.3337@3.2810333 3.2810333 0 0 15.117196 0 0 15.277505 0 0 14.950418 0 0 0 0 0 0 0 0 0 0 0 13.832396 0 13.829922 0 0 0 0 309.3025 309.3025@1.0940055 1.0940055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.600958 13.598983 13.559378 0 0 0 0 0 0 1371.2848 1371.2848@6.249008 6.249008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.1115 174.1115@7.006708 7.006708 0 13.522337 12.459944 0 0 12.701956 0 0 13.570211 0 13.372185 12.715962 0 0 0 0 0 0 0 0 13.467605 0 13.629583 0 0 13.59304 0 91.0179 91.0179@3.4400363 3.4400363 13.231371 0 0 13.310897 13.456098 0 13.436711 13.450696 0 12.255029 12.319389 0 0 0 0 0 0 0 12.220681 0 0 0 0 0 0 0 0 1342.8899 1342.8899@4.7350273 4.7350273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.1162 Queuine 7.0460796 C01449 14.086053 0 0 12.873059 13.6033945 0 13.553029 13.793501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2017 Colnelenic acid 1.0040046 C16320 13.365912 13.579552 13.58508 0 0 0 13.999384 13.822072 13.897183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.1056 311.1056@7.435079 7.435079 14.835655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17.70744 0 0 14.0672655 0 0 334.0986 334.0986@7.030079 7.030079 0 0 0 0 0 0 0 0 0 12.080818 13.151016 0 0 0 0 0 0 0 13.090443 12.245255 11.566529 0 0 0 0 0 0 811.4331 811.4331@6.9530797 6.9530797 0 0 0 13.2209835 13.58461 0 14.1511755 14.408993 0 14.295267 0 0 0 0 0 0 0 0 0 12.872098 0 14.547919 0 0 0 13.10689 0 767.4083 767.4083@6.871079 6.871079 13.912702 0 0 13.295339 13.484067 0 14.197908 14.530162 0 14.364681 14.305634 0 0 0 0 0 0 0 0 0 0 14.71446 0 0 13.806449 0 0 759.4965 PS(18:1(9Z)/16:1(9Z)) 5.0370607 14.121209 14.174848 14.011141 14.676893 14.600842 14.851114 14.641826 14.389497 14.724034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 518.1313 518.1313@0.9870048 0.9870048 0 0 0 0 0 0 0 0 0 0 13.4342375 13.832296 0 0 0 0 12.276415 0 0 13.299494 11.976206 0 0 0 0 0 0 757.5535 PE(17:2(9Z,12Z)/20:0) nullnullnull 1.881014 1.881014 13.182859 13.177731 13.298206 13.709621 13.685296 13.809266 13.327973 13.129123 13.452885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431.2856 Sphingofungin D 1.4270089 0 0 0 0 0 0 0 0 0 0 0 12.634811 13.429799 13.41996 13.408463 13.750288 13.692725 13.699139 0 0 0 0 12.710377 0 13.745569 13.667445 13.657877 304.2113 304.2113@8.57406 8.57406 0 0 0 12.582377 13.191214 0 13.409259 13.883407 12.104598 13.360299 12.956195 0 12.594791 0 0 0 0 0 0 0 0 13.259008 0 0 12.988152 12.133784 0 621.4435 N-acyl capnines 1.2110068 13.353974 13.307058 13.068947 13.8491125 13.668442 13.725898 13.336646 13.388555 14.024101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2004 C21 H26 N O2 1.0210049 13.3195305 13.425478 0 0 13.288722 13.223248 12.85292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119.0594 119.0594@6.4200807 6.4200807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.291027 0 0 0 0 0 0 0 578.1442 Apigenin 7-(4-E-p-coumarylglucoside) 3.4400363 13.62411 0 0 13.389498 13.349696 0 13.824263 13.802213 0 0 0 0 0 0 0 0 0 0 0 0 0 12.095397 0 0 0 0 0 154.1025 154.1025@1.2110054 1.2110054 0 0 0 0 0 11.308339 0 11.473199 11.441388 0 11.782179 0 0 0 0 0 0 0 0 11.2946205 11.371232 0 0 0 0 0 0 581.1692 C21 H21 N14 O7 5.8510776 12.648358 11.648808 11.343741 12.274669 13.051549 0 13.214318 13.402478 11.473705 12.1023035 12.449408 0 0 0 0 0 0 0 12.17055 11.565103 11.348728 12.017852 11.522091 0 11.720244 11.9904585 0 358.1217 358.1217@1.8250129 1.8250129 0 0 0 0 0 0 0 11.561287 0 0 0 0 0 0 0 0 0 0 0 0 0 11.795633 0 0 0 0 0 738.3174 738.3174@8.88807 8.88807 0 0 0 0 0 0 0 0 0 12.446566 13.733863 0 0 0 0 0 0 0 13.6814575 13.722167 13.059683 0 0 0 0 0 0 1621.6952 1621.6952@5.517051 5.517051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444.2352 444.2352@8.745072 8.745072 0 0 0 0 0 0 0 0 0 13.495979 13.107054 0 0 0 0 0 0 0 0 0 0 13.41838 0 0 11.486835 0 0 477.3969 C18 H47 N13 O2 1.087006 12.59875 12.577428 0 13.301639 13.114068 13.464035 12.8303175 12.8303175 12.947272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 541.3282 541.3282@7.9860797 7.9860797 0 0 0 0 0 0 0 13.425085 0 0 0 0 0 12.705417 0 0 0 0 0 0 0 15.444174 0 0 0 13.337901 0 156.1624 156.1624@8.006065 8.006065 12.323899 0 0 12.635945 12.974772 0 0 0 0 13.19691 13.616089 0 0 0 0 0 0 0 0 0 0 12.989394 0 0 0 0 0 149.0757 149.0757@3.0480301 3.0480301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 429.3808 429.3808@4.087046 4.087046 0 0 0 0 12.267958 0 0 0 0 0 0 0 14.168986 14.130732 13.682227 13.755096 13.702389 0 12.396605 0 0 0 0 0 0 0 0 244.1174 244.1174@6.3980746 6.3980746 13.337065 11.912889 0 13.239449 13.564031 0 13.148477 13.422196 0 12.533816 12.528455 0 0 0 0 0 0 0 12.208234 0 0 12.591522 0 0 12.418907 11.574594 0 602.1161 602.1161@6.239074 6.239074 13.184566 11.42836 0 13.071127 13.225961 0 13.270441 13.550265 0 12.872674 12.667556 0 0 0 0 0 0 0 12.678159 11.675515 0 0 0 0 12.699572 11.871521 0 537.0629 C19 H15 N5 O14 6.5760846 13.543033 13.298779 12.022714 13.503204 13.311322 0 13.406604 13.50544 11.928518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.4759865 12.936638 0 163.0561 163.0561@2.6040235 2.6040235 0 0 0 0 0 0 0 0 16.631945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 942.9832 942.9832@6.9140787 6.9140787 12.706064 13.22942 0 12.96398 11.997179 0 12.875173 12.697185 12.584963 12.580023 12.366049 0 12.34263 0 0 0 0 0 13.127833 13.110646 12.7372465 0 0 0 13.030149 13.1926 0 495.071 495.071@6.3350515 6.3350515 12.746514 12.529675 0 12.767977 12.379378 0 12.896333 12.857203 0 13.000527 12.924255 0 11.320236 0 0 0 0 0 12.985308 12.963799 12.584258 13.442296 12.203041 0 12.976922 12.849013 0 774.3413 774.3413@9.2570715 9.2570715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1342.8911 1342.8911@4.733027 4.733027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455.1365 Tyr Asp His 5.9920716 12.905011 0 0 12.759888 13.003343 0 13.139871 13.417852 0 0 0 0 0 0 0 0 0 0 0 0 0 12.156083 0 0 0 0 0 531.3773 531.3773@1.3000071 1.3000071 0 0 0 12.476998 0 0 0 0 0 0 13.818082 14.78989 0 0 13.3130245 0 11.741045 0 12.088457 14.018983 13.165378 12.187043 0 0 0 0 0 403.3649 403.3649@1.2600069 1.2600069 0 13.400479 13.916906 0 13.952377 0 13.634925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.518653 0 0 0 0 0 326.2781 326.2781@0.995005 0.995005 0 0 0 0 0 0 0 0 0 0 11.292321 11.9904585 0 0 0 0 12.569143 11.969387 0 0 0 0 0 0 0 11.451726 0 1743.6534 1743.6534@5.511006 5.511006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 564.1387 564.1387@6.3670516 6.3670516 12.672424 12.738514 0 12.851163 12.179287 0 12.437232 12.377211 0 12.856232 12.50606 0 0 0 0 0 0 0 12.848623 12.771076 12.401413 13.354112 11.63934 0 12.771283 12.804736 0 1060.7245 1060.7245@3.191024 3.191024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 552.3762 Anhydroeschscholtzxanthin 3.4860294 0 0 13.257831 13.418775 0 13.691089 0 0 13.6485815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.3908 382.3908@1.2220067 1.2220067 13.035315 0 0 0 0 0 12.525521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 518.15 518.15@3.4290361 3.4290361 0 0 0 0 0 0 0 0 0 14.441972 14.449408 0 0 0 0 0 0 0 14.375786 13.779104 13.818082 0 0 0 0 0 0 1123.677 1123.677@6.7460575 6.7460575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 611.167 611.167@0.9770045 0.9770045 0 0 0 0 0 0 0 0 0 0 13.408196 13.826649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 625.208 625.208@0.9700045 0.9700045 0 0 0 0 0 0 0 0 0 0 11.994353 12.496105 0 0 0 0 11.377753 0 0 13.746934 12.428098 0 0 0 0 0 0 617.3236 617.3236@6.3940744 6.3940744 12.206404 0 0 12.224907 12.212496 0 12.489096 12.725579 0 12.890644 12.809769 0 0 0 0 0 0 0 12.6402445 12.347068 12.068778 13.34679 0 0 12.265029 11.941782 0 702.2732 702.2732@5.769069 5.769069 13.328956 0 11.324743 13.29663 13.129123 0 13.424429 12.981746 0 13.247928 0 0 0 0 0 0 0 0 0 0 0 13.201358 0 0 13.184256 12.675736 0 758.2078 > limit null 2.7610261 2.7610261 0 0 0 0 0 0 0 0 0 0 0 0 0 12.470405 12.461735 13.456868 13.103452 13.109504 0 0 0 0 0 0 0 0 0 563.4392 C27 H53 N11 O2 1.1860063 15.6584635 15.768262 15.938477 12.68672 16.529934 16.698326 15.963957 12.610794 16.032003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 669.4993 C27 H59 N17 O3 1.5270097 13.474087 12.742519 12.802919 13.95565 13.86254 14.054944 13.427968 0 13.66689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0816 116.0816@1.2850072 1.2850072 13.0512085 13.008604 13.074476 12.644757 12.776639 12.93627 13.214774 13.187816 13.093583 0 0 12.789941 11.839598 12.207319 0 13.889314 14.272338 0 12.016459 0 12.976564 0 13.251482 0 13.587543 13.567244 13.508908 181.0493 Phosphinothricin 7.432081 C05042 12.771902 0 0 12.666447 13.008253 0 13.272193 13.59082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.643856 0 0 445.2515 445.2515@4.447052 4.447052 0 0 0 0 0 0 0 0 0 12.552188 12.476746 0 0 0 0 0 0 0 12.118293 0 0 12.901621 0 0 0 0 0 661.3462 661.3462@6.4900756 6.4900756 0 0 0 12.263269 12.536004 0 12.873059 13.062215 0 12.942148 12.885314 0 0 0 0 0 0 0 12.933322 12.328114 0 13.73767 11.898602 0 0 0 0 313.2974 313.2974@2.30802 2.30802 0 0 0 12.403011 0 0 0 12.358927 0 0 0 0 0 0 0 12.083812 12.456612 0 0 0 0 0 0 0 13.608831 13.437622 13.75968 1026.2374 > limit null 3.3910353 3.3910353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.722168 13.436842 13.560929 0 12.676398 0 0 0 0 384.2888 17,20-dimethyl Prostaglandin F1? 1.0610055 12.902564 12.643405 13.005449 13.254291 12.947637 13.620908 12.282799 12.291458 12.45018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.0516 177.0516@8.497074 8.497074 14.620163 16.040653 15.159635 14.868002 15.058457 14.10337 14.700332 14.788311 15.236464 13.51422 15.029633 13.733757 15.422359 0 0 15.170394 0 0 16.716042 16.451227 16.037611 13.288865 15.870365 0 16.517408 14.027042 0 644.101 644.101@6.248075 6.248075 12.849209 12.013323 0 12.774375 12.939395 0 13.008779 13.233469 0 12.71489 12.958915 0 0 0 0 0 0 0 12.497103 0 0 12.79279 11.800092 0 12.559137 12.162392 0 1563.0188 1563.0188@5.155031 5.155031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.0381 183.0381@6.9530826 6.9530826 0 0 0 0 12.50829 0 0 12.474213 0 0 12.438272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 596.2669 596.2669@6.5460763 6.5460763 13.2537 0 0 0 13.153394 0 13.5447235 13.885887 0 12.717677 0 0 0 0 0 0 0 0 0 0 0 14.314301 0 0 0 0 0 299.3183 299.3183@3.627039 3.627039 0 0 12.276997 0 0 11.793197 0 0 13.289731 0 0 12.366322 12.564864 13.566649 13.489222 12.448892 12.419434 12.445015 0 0 0 0 0 0 0 11.665336 14.400212 623.4588 N-acyl capnines nullnullnull 1.2030063 1.2030063 13.292609 13.16836 13.999031 13.66966 13.670656 12.3744955 12.334553 13.107381 14.147045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1064.7539 1064.7539@3.6600194 3.6600194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1343.8054 1343.8054@7.3710694 7.3710694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 531.3766 531.3766@1.3130075 1.3130075 0 0 0 0 0 13.382758 0 0 0 0 13.24094 14.78989 12.968126 0 13.3130245 0 0 0 12.088457 14.051379 13.165378 0 0 0 0 0 0 640.2909 640.2909@6.611078 6.611078 0 0 0 0 0 0 13.047295 13.70574 0 0 0 0 0 0 0 0 0 0 0 0 0 14.226563 0 0 0 0 0 490.2019 490.2019@6.135073 6.135073 0 0 0 0 0 0 11.536247 12.239301 0 0 0 0 0 0 0 0 0 0 0 0 0 13.350662 0 0 0 0 0 1138.659 1138.659@6.7460904 6.7460904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.2607 n-Pentadecylamine 3.895043 0 0 0 0 0 0 0 0 0 0 0 0 0 13.866217 13.97737 14.44236 14.320448 14.317201 0 0 0 0 0 0 0 0 0 440.2792 440.2792@1.1860063 1.1860063 13.030839 13.388421 0 13.597819 13.710806 0 0 12.902186 13.363451 12.712097 0 13.370824 0 11.559378 0 0 0 0 0 0 0 12.378837 13.211279 0 12.491853 0 0 727.6062 Glucosylceramide (d18:1/18:0) 1.0580056 C01190 13.180531 13.121048 13.116019 0 13.203654 13.256504 13.059683 13.118292 13.13041 13.490099 13.195372 13.328956 13.090113 13.175862 13.146568 13.335529 13.192755 13.333994 0 0 0 0 0 0 13.635605 13.620106 13.641375 271.2143 271.2143@1.9300168 1.9300168 0 0 0 0 0 0 13.384244 13.451726 13.4607115 12.379378 12.14083 12.02756 0 0 0 0 0 0 11.764043 0 11.868438 0 0 0 11.814582 0 0 484.2683 484.2683@1.1190057 1.1190057 12.74924 0 0 0 0 0 12.399011 13.200898 13.461224 13.048317 13.013148 0 13.0769825 13.24481 12.984419 13.101975 0 13.113417 13.892353 13.866506 13.363314 13.026177 13.31614 0 13.439831 13.485955 13.45956 407.2486 407.2486@8.714073 8.714073 0 0 0 0 0 0 0 0 0 12.801709 13.2393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.2267 336.2267@1.0700055 1.0700055 0 0 0 0 0 0 0 0 0 14.706119 0 0 12.712956 0 0 0 0 0 13.572227 0 13.749765 0 0 0 0 0 0 466.0654 Phe4Cl-His-OH 6.5470867 13.008079 12.925368 12.333714 13.074476 13.30777 0 12.983527 13.410716 12.23332 0 0 0 11.385323 0 0 0 0 0 0 0 0 0 11.3663225 0 0 12.304921 0 625.4736 C27 H57 N14 O3 1.2770073 12.895954 12.8303175 12.78218 13.261508 13.201051 13.2004385 13.224605 13.060358 12.860311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.0666 298.0666@0.99600476 0.99600476 0 0 0 0 0 0 0 0 0 0 12.62411 13.038405 0 0 0 0 11.364681 0 0 12.175861 0 0 0 0 0 0 0 480.335 MID42333:24,24-difluoro-1?,25-dihydroxy-26,27-dimethylvitamin D3 / 24,24-difluoro-1?,25-dihydroxy-26 1.0880055 12.161761 12.189515 12.270295 12.948367 12.970825 13.004747 12.027906 0 12.070121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2225 348.2225@8.652073 8.652073 0 0 0 0 12.926296 0 12.307486 13.18565 0 12.302639 12.066762 0 0 0 0 0 0 0 0 0 0 0 0 0 15.716739 0 0 332.1088 332.1088@6.7540445 6.7540445 0 0 0 0 0 0 0 11.444497 0 0 0 0 0 0 0 0 0 0 0 0 0 12.7805395 0 0 0 0 0 1573.6263 1573.6263@5.9930487 5.9930487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.3234 283.3234@2.9650288 2.9650288 14.580729 0 0 0 13.356589 0 13.529675 12.724727 0 14.60785 0 0 0 0 0 0 0 0 0 0 0 13.029287 0 0 0 0 0 713.5257 PE(O-16:0/17:0) 1.6770116 13.393123 13.500343 13.412437 13.064406 13.631291 13.915226 13.43202 12.707789 13.453527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 527.3574 C26 H43 N10 O2 1.1180056 12.389631 12.556745 12.613329 13.277432 13.316988 13.467605 12.685187 12.617927 12.804131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634.0765 C21 H16 N9 O15 6.576082 13.171802 12.9305525 12.103944 12.989749 13.170082 0 13.128477 13.223398 11.837627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.529675 0 1689.6823 1689.6823@5.519049 5.519049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.1986 384.1986@3.431036 3.431036 0 0 0 12.320236 13.444109 0 12.69588 12.788107 0 12.510764 12.175549 0 0 0 0 0 0 0 11.843135 0 0 13.284969 0 0 12.141469 11.944713 0 170.0678 170.0678@7.0420685 7.0420685 11.918491 0 0 0 0 0 0 13.238106 0 12.950738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.1684 459.1684@3.5500386 3.5500386 0 0 0 0 0 0 0 0 0 13.194911 13.020285 0 0 0 0 0 0 0 12.292321 11.651948 0 11.961812 0 0 0 0 0 485.1035 485.1035@7.0270786 7.0270786 13.319673 12.22942 12.075146 13.401813 13.322914 0 13.425478 13.510888 12.1369915 13.431889 13.340685 0 12.868629 0 0 13.154819 0 0 13.304351 13.141309 12.891784 0 12.571041 0 13.340823 13.30905 0 196.0941 C6 H18 N3 S2 8.660072 0 0 15.871904 11.987618 12.037547 15.120966 12.214015 0 12.458919 0 0 12.126383 0 0 0 0 0 0 0 0 0 0 0 0 0 13.261213 0 304.2227 8,9,16-trihydroxy palmitic acid 1.0980055 0 12.258566 12.275834 12.871713 12.916252 12.891404 12.496105 12.392854 12.501339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97.0531 C5 H7 N O 8.263077 13.528699 0 0 13.439441 13.455327 0 13.638776 13.977459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.053 Butyric acid nullnullnull 1.1870068 1.1870068 C00246 12.392586 12.902564 13.387614 11.924812 11.945444 12.54834 13.6071 14.593449 13.066594 12.879967 12.514467 12.949644 12.13603 13.073137 12.053587 12.392854 12.982637 13.064743 12.353423 0 11.691744 0 0 0 12.338458 12.268542 12.306062 321.964 321.964@5.5190663 5.5190663 11.4998455 0 0 0 12.0741415 0 12.073138 12.421802 0 0 0 0 0 0 0 0 0 0 0 0 0 12.878818 0 0 0 0 0 355.2198 p-Hydroxypropoxyphene 8.559074 13.034455 12.839794 12.271172 13.089948 13.073137 11.787903 13.419039 13.15466 13.271171 0 12.340406 11.986909 13.047295 0 0 0 0 0 0 0 0 0 12.704121 0 12.764872 13.602583 0 1470.342 1470.342@6.2450547 6.2450547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.233 1441.233@6.4140034 6.4140034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.9555 181.9555@6.9470854 6.9470854 0 0 0 0 0 0 0 12.018896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1772 236.1772@1.0810045 1.0810045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.279756 13.378295 12.986376 0 0 0 0 0 0 99.0376 99.0376@1.6090106 1.6090106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 774.3419 774.3419@9.005076 9.005076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.274 420.274@1.0850055 1.0850055 12.9760275 13.08165 12.9003 0 0 0 0 0 0 0 0 0 0 0 0 12.579316 12.535519 0 0 0 0 0 0 0 0 0 0 1230.244 1230.244@6.2480555 6.2480555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 534.2286 534.2286@6.2240744 6.2240744 0 0 0 0 0 0 0 12.021327 0 0 0 0 0 0 0 0 0 0 0 0 0 13.048656 0 0 0 0 0 609.4728 C34 H63 N3 O6 1.1950065 12.734498 12.738514 12.739992 13.211432 13.241387 13.025486 12.784635 12.788514 12.734075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 438.2691 1?,25-Dihydroxy-16-ene-19-nor-24-oxovitamin D3 1.086006 12.915879 13.08298 13.090775 12.004923 12.551949 12.056975 0 0 0 0 0 0 0 0 0 12.634357 12.627306 12.481799 0 0 0 0 0 0 0 0 0 667.4849 CerP(d18:1/18:0) 1.464009 0 11.902376 13.464163 13.845686 13.907079 13.8969 13.568788 0 13.602351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435.3347 435.3347@1.7010117 1.7010117 0 0 0 0 12.930182 0 0 0 12.796243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.981924 0 0 198.0929 198.0929@2.6110232 2.6110232 0 0 0 0 0 16.12216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 856.4005 856.4005@8.526047 8.526047 0 13.529675 12.956558 11.939946 0 11.856037 0 0 12.700873 0 0 0 12.038576 0 0 0 0 0 0 0 11.9229555 0 12.947272 0 0 12.726644 0 827.5949 PS(O-16:0/22:0) nullnullnull 2.069016 2.069016 12.833483 14.661055 14.749136 15.145136 15.114963 15.224114 13.444109 13.429407 14.9710045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.152 392.152@6.584077 6.584077 0 0 0 0 0 0 0 0 0 13.050189 12.67904 0 0 0 0 0 0 0 12.778488 12.399545 11.642503 13.003343 11.407268 0 0 0 0 1020.7264 1020.7264@3.3960166 3.3960166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 608.1253 608.1253@6.4790807 6.4790807 12.827938 11.687813 0 12.517916 12.850578 0 12.717677 13.0183735 0 12.365775 12.486835 0 0 0 0 0 0 0 12.342909 0 0 12.623195 0 0 12.098691 0 0 331.3231 331.3231@2.8410277 2.8410277 12.195679 11.507299 0 13.114068 12.916066 0 12.39607 12.079485 0 12.562481 12.596656 0 0 0 0 0 0 0 12.46786 12.568193 12.040289 13.054436 0 0 12.129927 11.8372345 0 1147.3123 1147.3123@0.9620048 0.9620048 0 0 0 0 0 0 0 0 0 0 12.5677185 13.069954 0 0 0 0 0 0 0 13.074476 0 0 0 0 0 0 0 533.1935 533.1935@3.3570364 3.3570364 0 0 0 0 0 0 0 0 0 13.467224 13.481295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1329.297 1329.297@6.239055 6.239055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 665.4705 PS(O-16:0/12:0) 1.3620079 12.096056 13.517793 13.360984 13.820877 13.950465 13.74094 13.278014 0 13.400212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437.1428 437.1428@7.8530784 7.8530784 0 0 0 0 0 0 0 0 0 12.111462 12.180841 0 0 0 0 0 0 0 11.831307 0 0 13.045247 0 0 0 0 0 674.1538 674.1538@3.421036 3.421036 0 0 0 0 0 0 0 0 0 14.002815 13.100334 0 0 0 0 0 0 0 14.102057 13.168202 0 13.08348 0 0 11.579787 12.01402 0 495.3008 495.3008@6.5020757 6.5020757 0 0 0 0 0 0 11.774787 14.321576 0 0 13.217807 0 0 0 0 0 0 0 0 0 13.81998 13.549063 13.823069 0 0 0 0 753.5232 PE(17:1(9Z)/18:0) 1.7820128 0 13.023062 12.927407 13.472564 13.4416485 13.471293 12.810572 0 12.953287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 723.3847 723.3847@6.745078 6.745078 14.007991 0 0 13.489222 13.938202 0 14.257682 14.662891 0 14.275252 14.137311 0 0 0 0 0 0 0 13.636738 0 0 14.756765 0 0 14.098362 0 0 149.0732 149.0732@3.0370297 3.0370297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.3027 285.3027@3.7660406 3.7660406 0 0 0 12.75864 12.635264 13.185805 0 0 11.577901 0 0 0 11.677279 0 11.478264 11.834867 11.9904585 11.947638 0 0 0 0 0 0 12.0199375 11.883026 12.8229685 445.2524 445.2524@3.9350443 3.9350443 13.398743 0 0 12.607561 13.328534 0 12.388556 13.707035 0 12.588948 12.52943 0 0 0 0 0 0 0 12.161447 11.861474 0 13.218109 11.581671 0 12.264736 12.259744 0 525.3892 2-hexacosanamidoethanesulfonic acid 1.2110068 12.857982 12.879009 12.8157835 13.454556 13.147046 13.177109 12.891404 12.982815 13.978978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 696.1727 696.1727@6.0010724 6.0010724 0 0 0 0 0 0 0 0 0 12.650603 12.495356 0 0 0 0 0 0 0 12.59549 11.652845 0 12.347344 0 0 0 0 0 410.2562 410.2562@1.0990056 1.0990056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16.145655 0 0 0 0 0 0 0 0 156.1137 156.1137@1.1260058 1.1260058 0 0 0 0 11.741888 0 0 0 0 0 0 12.439311 11.741888 0 0 0 0 0 0 0 12.416269 0 0 0 12.552909 12.576248 0 375.278 375.278@1.1460059 1.1460059 0 15.712796 0 0 0 0 0 0 0 0 0 0 0 12.923328 0 0 12.976922 13.126059 0 0 0 12.06609 12.128961 0 0 0 0 354.3108 354.3108@0.9920049 0.9920049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.28251 11.312883 0 0 0 0 0 0 0 0 0 942.983 942.983@7.2010803 7.2010803 13.31345 13.394463 0 13.394195 13.401679 0 13.365776 0 13.310187 12.648807 12.889694 0 13.240493 0 0 12.771696 0 0 12.9353485 13.07481 13.099676 0 13.050698 0 13.309193 13.050359 0 525.4053 ICI 164384 1.369008 C14758 0 13.999031 13.583082 0 0 13.406204 0 0 13.427052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.1039 388.1039@1.0060049 1.0060049 0 0 0 0 0 0 0 0 0 0 12.883216 13.311039 0 0 0 0 11.50134 0 11.295769 12.96398 11.79157 0 0 0 0 0 0 1309.5027 1309.5027@5.9980426 5.9980426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 737.4833 C39 H57 N14 O 4.9550595 14.291171 14.342978 14.416798 14.666058 14.587718 14.783714 14.54152 14.5472555 14.643066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1386.9167 1386.9167@4.7310276 4.7310276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 627.1845 627.1845@0.9830045 0.9830045 14.508352 14.826996 14.509528 14.291675 13.667001 14.182782 14.1678095 13.699573 14.03626 11.326991 18.30582 18.710342 15.197946 14.976071 15.470087 13.495106 16.725819 11.641148 12.747144 12.556026 13.395668 14.498101 0 0 13.811174 13.590352 13.208235 417.072 417.072@6.3810797 6.3810797 13.154819 14.1871195 12.512247 12.981211 0 11.682556 12.82774 11.833285 12.496605 12.726005 12.291746 0 13.330076 0 0 13.329516 0 0 13.298922 14.402212 14.218943 14.8424 12.920539 0 13.132982 14.400012 0 72.0591 72.0591@5.85907 5.85907 12.761344 11.940681 0 12.648358 13.082648 0 13.129928 13.316422 11.630722 12.687814 12.7372465 0 0 0 0 0 0 0 0 12.042343 11.812177 13.045076 0 0 12.36167 12.031012 0 1148.7738 1148.7738@3.7370358 3.7370358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569.4192 C30 H51 N9 O2 1.4780092 0 0 13.252518 13.625595 12.523562 13.635264 12.343741 12.228818 13.3073435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.277 315.277@2.2670188 2.2670188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.383163 12.608948 12.655084 571.3852 C28 H47 N10 O3 1.170006 11.631633 11.738515 11.927408 12.757599 12.716177 12.899357 11.824959 11.890644 12.10787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.0682 406.0682@3.4470325 3.4470325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 581.4482 C26 H59 N7 O7 1.3330077 11.867664 12.707359 12.587777 12.67992 12.571041 13.224756 12.181152 11.65955 12.529186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 646.6361 646.6361@1.0860056 1.0860056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.260626 13.218109 13.200592 0 0 0 0 0 0 447.1712 447.1712@8.751075 8.751075 0 0 0 0 0 0 0 0 0 0 0 0 12.652396 0 0 0 0 0 0 0 12.4648 0 11.934796 0 11.849796 13.01646 0 296.1525 296.1525@1.0250049 1.0250049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.0874 244.0874@2.2390213 2.2390213 0 12.459176 12.379107 0 12.7844305 0 12.886268 12.873444 12.476746 13.001937 12.965604 0 0 0 0 0 0 0 0 0 0 0 12.694357 0 12.919608 0 0 349.174 349.174@6.376076 6.376076 12.40594 0 0 12.085804 12.3103285 0 12.448374 12.715319 0 12.198751 12.128317 0 0 0 0 0 0 0 11.909893 11.303781 0 13.120237 0 0 11.517178 0 0 1187.1804 1187.1804@6.4110026 6.4110026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 828.403 828.403@8.518011 8.518011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 591.3134 591.3134@6.5060754 6.5060754 13.753322 0 0 0 13.711237 0 14.047891 14.433585 0 0 0 0 0 0 0 0 0 0 0 0 0 14.323828 0 0 13.711666 0 0 448.1414 Haplanthin nullnullnull 1.0500052 1.0500052 11.995061 12.044394 11.919235 0 11.433064 11.449148 0 0 0 0 0 0 0 0 0 0 11.381543 0 0 0 0 0 0 0 0 0 0 386.3381 386.3381@1.1730062 1.1730062 0 0 0 0 13.302924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.980051 0 0 803.252 803.252@0.9620048 0.9620048 0 0 0 0 0 0 0 0 0 0 12.741677 13.311039 0 0 0 0 11.702173 0 0 13.0868 12.006677 0 0 0 0 0 0 425.0763 425.0763@6.537086 6.537086 13.064069 12.470151 0 12.971903 12.984419 0 12.932399 13.062046 0 0 12.152602 0 0 0 0 0 0 0 0 11.424167 11.46199 0 0 0 12.875365 12.61471 0 299.3178 299.3178@3.6330395 3.6330395 0 0 12.92147 0 0 11.793197 0 0 13.289731 0 0 11.939212 12.564864 13.566649 13.489222 12.448892 12.419434 12.445015 0 0 0 0 0 0 0 11.665336 13.295052 367.3069 367.3069@1.0870056 1.0870056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.300782 13.2537 12.631632 0 0 0 0 0 0 1078.6449 1078.6449@6.6940713 6.6940713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.116 289.116@1.7640122 1.7640122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.898224 0 0 0 0 0 108.0324 108.0324@4.4670525 4.4670525 0 0 0 0 0 0 0 11.865734 0 0 0 0 0 0 0 0 0 0 0 0 0 13.20151 0 0 0 0 0 105.0429 105.0429@6.561077 6.561077 0 0 0 0 0 0 0 0 0 11.918491 0 0 0 0 0 0 0 0 0 0 11.500842 0 0 0 14.142028 0 0 617.1881 617.1881@5.7950706 5.7950706 12.403278 11.949098 0 13.41917 11.63934 0 11.789125 11.895575 0 12.33985 0 0 0 0 0 0 0 0 12.984241 12.848623 11.587309 14.52393 0 0 11.794416 12.635718 0 541.1783 541.1783@1.9170144 1.9170144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 723.1867 723.1867@6.3140774 6.3140774 12.549303 11.390169 0 11.929628 0 0 12.307201 11.702173 0 12.777461 11.761135 0 0 0 0 0 0 0 12.856232 12.241983 11.652845 12.585197 0 0 12.716391 12.667556 0 1208.5446 1208.5446@8.525057 8.525057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 591.4323 C36 H57 N5 S 1.0790056 12.520128 12.719175 12.698921 13.107871 13.103943 13.220226 12.7452545 12.665558 12.854674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 649.4306 C36 H55 N7 O4 4.5760546 14.10787 14.237883 0 14.583552 14.521294 14.701414 14.49941 14.436712 14.575658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 694.3307 694.3307@8.522076 8.522076 0 13.21932 13.50928 0 0 12.849796 0 0 13.005975 0 0 12.224302 11.494855 0 0 0 0 0 0 0 12.295769 0 12.410981 0 0 12.327833 0 591.1223 591.1223@1.0060049 1.0060049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.188898 12.56653 12.183946 0 0 0 0 0 0 0 0 0 269.2712 269.2712@3.4300363 3.4300363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.1661625 12.047123 0 0 0 0 0 0 0 0 0 547.101 547.101@5.886073 5.886073 11.675515 0 0 0 11.542064 0 11.885696 11.895575 0 12.274379 12.31345 0 0 0 0 0 0 0 12.277578 11.896333 11.596655 0 11.352595 0 11.341519 11.306062 0 799.5109 > limit null 1.0890057 1.0890057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.104599 13.157188 13.057992 13.333295 0 0 0 0 0 411.1226 411.1226@6.4700766 6.4700766 12.619303 0 0 0 12.3968725 0 12.617237 12.659327 0 12.4330635 12.030323 0 0 0 0 0 0 0 12.325024 0 0 13.00843 0 0 12.1443405 11.82893 0 385.2822 385.2822@4.231049 4.231049 0 0 0 0 0 0 12.866119 12.886649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505.0785 505.0785@1.011005 1.011005 0 0 0 0 0 0 0 0 0 0 12.55267 13.182394 0 0 0 0 11.63934 0 0 12.361396 0 0 0 0 0 0 0 275.9567 275.9567@7.3610806 7.3610806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.5071745 0 0 0 0 0 278.1395 278.1395@1.8860141 1.8860141 0 0 0 0 12.393391 0 13.677169 13.9153185 0 0 0 0 0 0 0 0 0 0 0 0 0 13.962534 0 0 0 0 0 743.1567 743.1567@6.239077 6.239077 12.876517 0 0 12.766322 12.77087 0 12.932768 13.001584 0 12.603163 12.36796 0 0 0 0 0 0 0 12.568906 11.4476 0 0 0 0 12.379919 0 0 193.0953 193.0953@6.431076 6.431076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.453914 0 0 14.511259 0 0 0 0 0 683.116 683.116@6.447081 6.447081 12.364681 12.287424 0 12.653741 12.041659 0 12.5919895 12.298923 0 12.552429 11.949826 0 11.322492 0 0 0 0 0 12.66977 12.386131 12.154502 12.534546 0 0 12.791367 12.982815 0 625.4721 C25 H55 N17 O2 1.4350088 12.063059 12.720885 13.006677 12.877092 12.884933 13.425085 12.127671 0 12.818182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.0951 337.0951@6.8970795 6.8970795 11.670656 0 0 11.6821165 0 0 0 0 0 11.6662245 0 0 0 0 0 0 0 0 12.23332 12.214926 0 12.849013 0 0 12.191985 11.77149 0 567.1144 567.1144@5.8620734 5.8620734 0 0 0 0 12.057652 0 12.71403 12.751125 0 0 11.941047 0 0 0 0 0 0 0 11.55411 0 0 0 0 0 0 0 0 112.0639 112.0639@6.6300793 6.6300793 11.96145 0 0 11.775198 0 0 12.623653 12.461479 0 12.368779 11.729197 0 0 0 0 0 0 0 0 0 0 13.160817 0 0 11.566529 0 0 1757.6726 1757.6726@5.5180464 5.5180464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 709.4976 PE(P-18:1(11Z)/15:0) 1.5740103 13.053586 13.363451 13.255619 13.760304 12.987442 13.688688 13.058499 12.947089 13.093913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 670.2002 Caylin-2 5.8660707 12.599913 12.112113 11.6343565 12.470405 12.898602 11.309477 12.961811 13.033595 11.864573 12.224606 12.297776 0 0 0 0 0 0 0 11.977638 11.658657 11.593391 11.67375 11.49035 0 11.960364 11.916626 0 613.4741 613.4741@1.6340106 1.6340106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.371232 0 0 13.675515 13.656201 13.675185 0 0 0 0 0 0 477.1086 477.1086@5.8930783 5.8930783 12.283378 0 0 12.255915 12.415477 0 12.434106 12.572463 0 12.36167 12.280191 0 0 0 0 0 0 0 12.1411495 11.751126 0 12.626394 0 0 12.496854 12.096715 0 426.258 426.258@1.0610055 1.0610055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.977459 12.84647 13.0215 0 0 0 0 0 0 621.4435 N-acyl capnines null 1.3600082 1.3600082 0 13.307058 12.239598 12.697402 12.32643 13.239897 0 0 14.024101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1145.3152 1145.3152@0.9620046 0.9620046 0 0 0 0 0 0 0 0 0 0 12.570805 12.975847 0 0 0 0 0 0 0 13.224002 11.834867 0 0 0 0 0 0 632.1144 632.1144@6.337075 6.337075 12.31713 12.3126 0 12.463779 12.32643 0 12.524297 12.522091 11.316281 12.483564 12.708006 0 11.452756 0 0 0 0 0 12.397942 12.541338 12.228217 12.500593 12.001408 0 12.487841 12.422327 0 613.4439 C32 H55 N9 O3 1.6010108 12.536004 12.680359 12.8008995 13.186888 13.114881 13.1841 0 0 12.844706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.2605 227.2605@2.926029 2.926029 12.382084 0 0 12.27263 12.1443405 0 12.882261 12.773345 0 12.558182 12.789126 0 0 0 0 0 0 0 11.646559 0 0 0 0 0 0 0 0 690.159 690.159@0.9800046 0.9800046 0 0 0 0 0 0 0 0 0 0 12.334553 13.138591 0 0 0 0 11.592458 0 0 12.497103 0 0 0 0 0 0 0 540.1016 540.1016@6.3810773 6.3810773 12.797459 12.929628 12.9307375 12.804131 12.843922 12.745463 12.844314 12.824363 12.94782 12.542065 12.765493 12.471421 12.571516 0 0 0 0 0 12.760096 12.713172 12.953469 12.851358 12.7623825 0 12.448892 12.790348 0 872.4934 872.4934@7.0520697 7.0520697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 578.098 578.098@0.9880049 0.9880049 0 0 0 0 0 0 0 0 0 0 12.680579 13.048488 0 0 0 0 11.917746 0 0 12.266787 0 0 0 0 0 0 0 368.1778 368.1778@1.0500052 1.0500052 0 11.72494 11.679481 0 0 11.748193 0 0 11.791163 11.402479 0 0 11.332037 11.320801 11.556027 0 0 11.356452 12.99506 13.019243 13.019417 0 11.8009 0 11.513727 11.588246 0 321.1685 321.1685@6.500077 6.500077 0 0 0 0 0 0 0 0 0 12.011926 11.778899 0 0 0 0 0 0 0 12.092096 0 0 13.057315 0 0 0 0 0 439.278 C27 H39 N2 O S 1.3920066 0 12.865154 0 12.913638 13.0443945 13.380326 0 0 12.207319 0 0 0 0 0 0 0 0 0 0 13.073808 13.3175535 0 12.771902 0 12.81017 12.85292 12.941231 229.088 229.088@6.6190834 6.6190834 0 0 0 0 0 0 0 0 0 11.445532 0 0 0 0 0 0 0 0 0 0 0 12.934428 0 0 12.247928 11.727069 0 464.1094 464.1094@5.7540717 5.7540717 13.961903 12.201818 0 14.031271 0 0 12.750707 11.832098 0 13.652173 11.850186 0 0 0 0 0 0 0 12.413099 13.700439 11.973698 15.554588 0 0 14.008165 13.034799 0 503.167 503.167@3.432036 3.432036 0 0 0 0 12.686938 0 12.894249 12.966866 0 0 0 0 0 0 0 0 0 0 0 0 0 12.078151 0 0 0 0 0 987.8246 987.8246@5.513071 5.513071 12.582142 0 0 12.459944 12.83881 0 12.83289 12.9501915 0 12.465567 12.570567 0 0 0 0 0 0 0 12.445791 11.697401 0 12.564388 0 0 12.011926 0 0 343.2081 343.2081@1.4840093 1.4840093 0 0 0 0 0 0 12.454042 0 0 0 0 0 0 0 0 0 12.107217 0 0 0 0 0 0 0 12.990991 12.8902645 12.787495 2159.5625 2159.5625@6.2540383 6.2540383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 701.0783 UDP-N-acetylmuraminate 6.563081 C01050 0 0 12.673309 0 12.1564 12.296916 0 12.148158 12.527721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 725.501 725.501@0.9670045 0.9670045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105.0414 105.0414@5.867008 5.867008 0 11.800496 0 12.434367 0 0 12.720885 0 0 0 12.402212 0 0 0 0 0 0 0 0 11.888363 11.733863 0 11.653293 0 0 0 0 801.5776 PS(P-16:0/22:1(11Z)) nullnullnull 2.1060164 2.1060164 12.493355 12.549543 12.648358 12.967947 13.0568075 13.1090145 12.606405 12.61379 12.778693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 729.2344 729.2344@0.9700048 0.9700048 0 0 0 0 0 0 0 0 0 0 12.844901 13.002991 0 0 0 0 11.652845 0 0 13.009129 11.799687 0 0 0 0 0 0 369.3598 N-(2-hydroxyethyl)henicosanamide 3.886045 12.579552 12.766115 12.772521 11.888743 11.916253 12.153552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 498.1684 498.1684@5.767078 5.767078 11.943247 0 0 11.829722 0 0 12.225509 12.208539 0 12.204266 0 0 0 0 0 0 0 0 0 11.585901 0 0 0 0 0 0 0 73.0528 73.0528@6.560081 6.560081 0 0 0 0 0 0 0 12.621823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 496.0749 C14 H14 N11 O8 S 6.543082 12.794213 12.551949 0 12.867473 12.26092 0 12.580729 12.545206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 655.2165 655.2165@0.9790048 0.9790048 0 0 0 0 0 0 0 0 0 0 12.668663 12.843528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 723.5167 PE(20:4(8Z,11Z,14Z,17Z)/P-16:0) 1.1030054 C00350 12.550746 12.694794 12.889694 12.054604 11.743152 12.2526655 0 11.551708 11.406736 11.424167 11.401946 11.357002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 660.0933 Luteolin 7,3-digalacturonide 6.548078 0 12.034112 11.975848 0 12.642277 0 12.040289 12.646109 11.761135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 577.4186 C27 H51 N11 O3 3.3860354 12.083812 11.993293 0 12.550266 13.205336 12.431498 12.849796 12.700223 12.104926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1492.5286 1492.5286@5.99606 5.99606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69.0219 69.0219@6.407059 6.407059 0 0 0 0 12.1347475 0 12.1557665 12.690654 0 0 12.199365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1538 13-Methyl-4,4-Bisnor-8,11,13-Podocarpatrien-3-One 1.2050071 0 0 0 0 0 0 0 0 0 11.681238 12.181462 12.5068035 12.349558 12.611716 12.782588 0 0 0 0 0 0 0 0 0 11.351491 0 11.767771 709.1343 709.1343@6.458076 6.458076 12.979961 12.152919 0 12.72877 12.100991 0 12.6865015 12.260037 0 12.348728 12.051549 0 0 0 0 0 0 0 12.60941 12.241388 11.913637 0 0 0 12.700656 12.75864 0 411.3524 411.3524@1.6710113 1.6710113 12.322491 12.78402 12.299495 0 0 0 12.730258 12.732379 12.634811 12.683653 12.4330635 12.352043 12.447858 11.805743 11.816983 0 0 0 0 0 0 0 0 0 12.557703 12.620449 12.994884 373.2143 373.2143@1.113006 1.113006 12.036174 0 12.086136 11.401946 11.763213 11.58684 0 0 11.526988 11.521601 0 0 0 0 0 0 0 0 0 0 0 11.444497 0 0 11.452242 0 11.77149 1281.7598 1281.7598@5.519066 5.519066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1057.264 1057.264@0.96500456 0.96500456 0 0 0 0 0 0 0 0 0 0 11.594791 11.913263 0 0 0 0 0 0 0 13.02098 11.935165 0 0 0 0 0 0 312.2537 312.2537@1.1250056 1.1250056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.367278 0 0 0 12.281931 13.247185 13.220226 0 0 0 0 14.447212 0 877.2737 877.2737@0.9590054 0.9590054 0 0 0 0 0 0 0 0 0 0 12.770664 12.952376 0 0 0 0 11.60733 0 0 12.998767 12.029977 0 0 0 0 0 0 2300.5942 2300.5942@6.2500386 6.2500386 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 563.0796 C16 H19 N8 O13 S 6.556082 12.48079 12.400079 11.981567 12.415213 12.751753 0 12.404077 12.720672 11.899357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 554.1171 554.1171@6.3710837 6.3710837 11.327553 11.442944 0 11.355351 0 0 0 0 0 11.494356 0 0 0 0 0 0 0 0 11.488342 11.883789 11.48432 12.305777 0 0 11.473199 11.570805 0 446.176 446.176@6.058073 6.058073 0 0 0 0 11.332037 0 11.774787 12.118293 0 11.39821 0 0 0 0 0 0 0 0 0 0 0 12.850383 0 0 0 0 0 428.238 428.238@1.0250049 1.0250049 0 0 0 0 0 0 0 0 0 0 12.191367 12.871905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 785.1413 785.1413@6.2490735 6.2490735 12.821974 0 0 12.733862 12.787699 0 12.891404 12.963799 0 12.678379 12.884361 0 0 0 0 0 0 0 12.415477 11.965424 0 0 11.499348 0 12.553869 12.024447 0 652.1179 652.1179@0.9830045 0.9830045 0 0 0 0 0 0 0 0 0 0 12.386401 12.913451 0 0 0 0 11.6339035 0 0 11.93369 0 0 0 0 0 0 0 177.0512 177.0512@8.207078 8.207078 12.085141 0 0 0 13.50767 0 12.488593 14.754365 0 0 0 0 0 0 0 0 0 0 0 0 0 12.27845 0 0 0 0 0 1611.3792 1611.3792@6.247052 6.247052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.3407 359.3407@4.068034 4.068034 0 0 0 0 0 0 11.937006 12.042343 11.655978 11.580259 11.667111 11.549786 11.807355 0 11.558899 0 0 0 0 0 0 0 0 0 12.86496 12.797053 13.067434 516.3363 516.3363@0.9870046 0.9870046 0 0 0 12.906326 12.9091425 13.017505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.043 280.043@0.998005 0.998005 0 0 0 0 0 0 0 0 0 0 12.138911 12.59549 0 0 0 0 0 0 0 11.875749 0 0 0 0 0 0 0 730.173 730.173@5.907071 5.907071 0 0 0 0 0 0 0 0 0 12.939395 12.854674 0 0 0 0 0 0 0 12.923884 12.203959 11.627534 12.41204 11.35975 0 0 0 0 1188.262 1188.262@6.243046 6.243046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 758.3438 758.3438@9.168065 9.168065 0 0 0 0 0 0 0 0 0 0 13.267518 0 0 0 0 0 0 0 12.874022 0 0 0 0 0 0 0 0 1108.7799 1108.7799@3.8700206 3.8700206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.1137 168.1137@1.2030063 1.2030063 0 0 0 0 0 0 12.327833 13.152918 11.723661 0 0 0 0 0 0 0 0 0 0 0 11.319108 0 11.696968 0 14.692071 0 0 475.0551 475.0551@5.900073 5.900073 11.693922 0 0 11.414157 11.874598 0 12.039604 12.224302 0 12.274087 12.215533 0 0 0 0 0 0 0 12.046783 0 0 11.62388 0 0 12.325306 11.898224 0 246.2188 246.2188@1.0890057 1.0890057 0 0 0 0 0 0 0 0 0 0 12.540855 12.910269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 607.344 607.344@6.9260817 6.9260817 0 0 0 0 11.492354 0 11.94398 12.353698 0 0 0 0 0 0 0 0 0 0 11.343185 0 0 12.910643 0 0 11.449148 0 0 551.4021 C23 H47 N14 O2 1.1960063 11.946541 11.4346285 11.712527 12.632314 12.767977 12.794009 11.606869 11.618844 11.804131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 848.2456 848.2456@6.340075 6.340075 11.949098 12.674634 11.89709 12.27903 12.21128 0 12.000352 11.724088 11.937741 11.6662245 12.399812 0 12.108198 0 0 11.743994 0 0 12.156083 12.5727005 12.825953 0 12.476746 0 12.145295 12.535032 0 770.2664 770.2664@5.7890544 5.7890544 0 12.458151 0 11.50928 0 0 0 0 0 12.493606 0 0 0 0 0 0 0 0 12.319389 12.419434 0 12.0754795 0 0 11.858758 12.003166 0 669.4981 C27 H59 N17 O3 nullnullnull 1.447009 1.447009 13.474087 12.362218 12.529675 13.95565 13.86254 14.054944 13.427968 12.47472 13.66689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 797.5482 PS(O-16:0/20:1(11Z)) 1.9980154 0 12.4330635 12.443462 13.037546 12.980318 12.881114 0 0 12.191677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.2017 C19 H28 N O4 1.1930073 12.447599 13.293615 12.814782 13.677389 13.228518 13.574001 0 12.470405 13.072803 11.466586 11.323618 0 0 0 0 0 0 0 12.477505 13.440999 13.373137 0 12.438533 0 13.7052 13.818781 13.752904 615.4115 C31 H47 N14 1.1940064 12.201818 12.169298 12.159241 12.685187 12.72366 12.725367 12.452756 12.337064 12.323899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 525.5127 525.5127@2.3130207 2.3130207 11.295769 0 0 0 0 0 11.60177 11.766114 11.443979 11.319673 11.831307 11.549304 11.721527 11.504819 11.312883 0 0 0 0 11.305492 0 0 0 0 12.643856 12.833284 12.625481 556.0983 556.0983@6.4500775 6.4500775 12.693051 13.087959 11.375583 13.615744 13.113417 0 13.6185 13.223398 11.312316 12.010878 13.174614 0 12.059682 0 0 0 0 0 11.823367 13.34942 12.918676 13.977459 11.853699 0 13.631404 13.735133 0 499.0655 499.0655@6.3250794 6.3250794 11.710376 0 0 11.439831 0 0 11.539159 0 0 11.928148 0 0 0 0 0 0 0 0 11.935902 11.568431 0 12.5741205 0 0 11.969747 11.622968 0 376.0638 376.0638@5.884079 5.884079 11.928888 0 0 11.621136 11.711666 0 12.041317 12.164278 0 11.584962 11.746514 0 0 0 0 0 0 0 11.455841 11.380461 0 12.5727005 0 0 11.468115 0 0 126.1127 126.1127@8.563076 8.563076 11.368506 0 0 11.889124 0 0 12.525031 13.166477 0 11.769837 12.195065 0 0 0 0 0 0 0 0 0 0 13.028942 0 0 11.89406 0 0 173.9898 C5 H5 Cl N3 S 1.5110097 0 0 0 0 0 0 0 0 0 12.898789 13.019069 12.718104 12.84235 12.974772 12.657988 12.983527 12.760928 12.751753 0 0 0 0 0 0 0 0 0 243.1844 243.1844@1.2010064 1.2010064 13.287857 13.309619 14.196909 13.089616 13.899546 14.044394 0 13.467096 14.148715 12.791977 0 0 0 0 0 13.635152 13.802516 13.401013 12.94928 0 0 0 13.62331 0 14.273578 0 14.583494 509.2075 509.2075@1.8980141 1.8980141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1879.6346 1879.6346@5.5100055 5.5100055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1046.4684 1046.4684@8.526057 8.526057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 525.391 525.391@1.3600085 1.3600085 0 0 0 0 12.353423 13.140511 0 0 13.978978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.1988 5-O-Methylembelin 1.1370058 C10373 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.953287 12.954014 12.641375 0 13.0017605 0 0 0 0 613.1826 613.1826@1.9150141 1.9150141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1274.396 1274.396@5.9940844 5.9940844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 718.5078 718.5078@0.9800046 0.9800046 0 0 0 12.663559 12.653294 12.81958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485.2457 485.2457@6.1410785 6.1410785 12.883788 0 0 12.829921 0 0 13.673088 13.889314 0 11.624796 11.291746 0 0 0 0 0 0 0 0 12.558182 12.081484 12.43541 12.108851 0 12.538431 12.180531 0 1034.6189 1034.6189@6.6470976 6.6470976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505.3621 Oxolucidine B 1.1870064 C09891 12.487337 12.405673 12.393927 12.927037 12.923698 13.296199 0 0 0 0 0 0 0 0 0 0 0 0 13.403545 13.354801 13.275251 0 0 0 0 0 0 828.4156 > limit null 1.0250059 1.0250059 0 0 0 11.501837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.909143 0 11.87229 0 0 0 11.622968 12.28973 12.323336 636.1109 636.1109@6.32908 6.32908 11.814582 11.329796 0 11.778899 0 0 11.7972555 11.424691 0 12.148158 11.472691 0 0 0 0 0 0 0 12.171176 11.898602 0 12.448374 0 0 12.141469 12.014718 0 595.4276 C27 H53 N11 O4 1.1950065 11.907641 11.761967 11.807355 12.53187 12.522336 12.520128 12.173677 12.047464 11.789533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 665.4685 PS(O-16:0/12:0) nullnullnull 1.3520077 1.3520077 12.096715 13.517793 13.360984 13.851944 13.950465 13.741362 13.278014 12.60964 13.400212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 448.2977 448.2977@1.0770065 1.0770065 12.367414 12.412306 12.332037 0 0 0 0 0 0 0 0 0 0 0 0 11.664891 11.674634 11.839598 0 0 0 0 0 0 0 0 0 951.2908 951.2908@0.95600533 0.95600533 0 0 0 0 0 0 0 0 0 0 12.451211 12.660664 0 0 0 0 0 0 0 12.656872 11.811777 0 0 0 0 0 0 642.218 642.218@3.282034 3.282034 0 0 0 0 0 0 0 0 0 11.998943 13.4534 0 0 0 0 0 0 0 12.394999 12.721099 12.560572 0 0 0 0 0 0 403.365 403.365@1.2260066 1.2260066 14.0741415 14.554289 14.476492 0 0 0 0 0 0 0 0 0 13.484446 12.417851 0 0 0 0 0 12.240791 0 13.766943 14.787035 0 0 0 0 571.1337 571.1337@5.83507 5.83507 0 0 0 0 0 0 0 0 0 12.105908 11.979068 0 0 0 0 0 0 0 0 0 0 12.473452 0 0 0 0 0 547.3205 C23 H49 N O13 3.3240345 12.237808 12.238107 12.24377 12.503328 12.197217 12.527233 12.392317 0 12.448374 0 11.591522 11.865347 0 0 0 0 0 0 0 0 0 0 0 0 12.209148 12.149429 12.005274 342.2873 342.2873@5.322064 5.322064 0 14.829327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.728292 0 0 565.2197 565.2197@3.4160373 3.4160373 0 0 0 0 0 0 0 0 0 12.555787 12.661332 0 0 0 0 0 0 0 12.71489 12.296057 11.884934 0 0 0 0 0 0 623.4587 N-acyl capnines nullnullnull 1.2030063 :4 1.2030063 12.913638 13.53333 13.619876 13.891213 13.234967 13.970016 12.53187 12.6456585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.0637 430.0637@1.0280051 1.0280051 0 0 0 0 0 0 0 0 0 0 11.706064 12.817983 0 0 0 0 0 0 0 12.310613 0 0 0 0 0 0 0 1109.7853 1109.7853@5.5070715 5.5070715 12.471421 11.802113 0 12.472183 12.556745 0 12.644983 12.316565 11.415742 12.397942 12.448374 0 0 0 0 0 0 0 12.478011 11.940313 0 0 11.659996 0 12.189825 11.73047 0 519.2917 519.2917@6.7380776 6.7380776 0 0 0 0 0 0 0 11.925183 0 0 0 0 0 0 0 0 0 0 0 0 0 12.3958025 0 0 0 0 0 436.3419 436.3419@0.992005 0.992005 11.505812 0 11.42259 13.296916 0 13.347206 0 13.563791 12.866312 13.449665 13.609756 11.820179 0 13.476113 12.148476 12.951649 12.803526 14.232346 12.127671 12.295196 13.828137 0 12.25886 0 0 0 0 495.0625 495.0625@5.899071 5.899071 11.966506 0 0 11.60548 12.026177 0 11.952013 12.238704 0 11.830911 12.042685 0 0 0 0 0 0 0 11.962895 11.305492 0 11.840778 0 0 12.184256 11.750707 0 325.1034 325.1034@5.7700543 5.7700543 11.74273 0 0 11.648357 12.041659 0 12.053247 12.345406 0 11.776844 11.682995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1285.3551 1285.3551@6.3400583 6.3400583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485.2275 485.2275@8.500074 8.500074 12.705849 11.816983 0 12.556266 12.720885 0 12.748194 12.4070015 0 11.663114 12.585197 0 0 0 0 0 0 0 12.635264 12.41442 0 0 0 0 12.483059 12.191985 0 1017.3906 1017.3906@5.998039 5.998039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 713.5262 PE(O-16:0/17:0) nullnullnull 1.6760111 1.6760111 13.393123 13.500343 13.412437 12.66977 13.661556 13.915226 13.43202 11.895197 13.453527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 636.1817 C20 H30 N9 O15 5.9920716 12.021327 0 0 12.051549 12.090444 0 12.302068 12.474467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 639.5788 639.5788@3.4680364 3.4680364 0 0 0 0 0 0 0 0 0 0 0 0 12.638662 12.649257 12.587777 0 0 0 0 0 0 0 0 0 0 0 0 697.2788 697.2788@8.521075 8.521075 0 12.696097 11.833285 0 0 0 0 0 11.788718 0 0 0 11.539159 0 0 0 0 0 0 0 0 0 12.476239 0 0 12.552909 0 119.0598 119.0598@6.5580792 6.5580792 12.24763 0 0 0 0 0 0 0 0 0 11.971543 0 0 0 0 0 0 0 0 12.495605 0 14.25864 0 0 13.083978 0 0 255.2175 C13 H27 N4 O 1.152007 11.877284 12.006677 11.898224 11.939579 11.967226 11.9783535 11.61425 0 11.476747 0 0 0 0 0 0 0 0 0 11.529919 12.508537 12.541096 0 0 0 11.403545 0 11.979068 631.1556 631.1556@1.0180053 1.0180053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.492354 0 11.566053 0 0 0 0 0 0 339.2518 339.2518@3.8290427 3.8290427 0 0 0 0 0 0 12.403011 12.478265 12.038576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1373.2793 1373.2793@6.240045 6.240045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 953.2846 953.2846@0.95600533 0.95600533 0 0 0 0 0 0 0 0 0 0 0 12.260331 0 0 0 0 0 0 0 12.120562 0 0 0 0 0 0 0 369.3222 369.3222@1.154006 1.154006 0 0 0 11.834075 11.815383 12.542307 0 0 0 0 0 0 0 0 0 0 0 0 11.984775 0 0 0 0 0 0 0 0 535.2074 535.2074@8.508076 8.508076 0 12.939947 13.04183 0 0 0 0 0 12.832099 0 0 0 0 0 0 0 0 0 0 0 0 0 12.7414665 0 0 0 0 529.1389 529.1389@5.8870754 5.8870754 12.011227 0 0 11.976206 11.868823 0 11.931477 12.258271 0 11.817783 11.721099 0 0 0 0 0 0 0 11.744834 11.317412 0 12.5265 0 0 11.671984 11.644307 0 879.2668 879.2668@0.9600052 0.9600052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.1228285 0 0 0 0 0 0 0 190.1464 190.1464@1.1030064 1.1030064 0 0 0 0 11.306062 0 11.733863 11.778899 11.303781 0 11.663558 11.591054 11.776844 11.805341 11.47015 0 0 0 13.880923 13.690106 13.571279 0 0 0 12.687814 12.187043 12.086468 568.1314 568.1314@6.366078 6.366078 11.296343 0 0 0 0 0 0 0 0 11.719389 0 0 0 0 0 0 0 0 0 11.717676 0 12.164278 0 0 11.764873 11.599914 0 340.3438 340.3438@4.3600507 4.3600507 12.182394 12.325868 12.204266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.253 Lys Val Lys 1.2850072 0 0 0 13.17274 13.391646 13.229118 0 0 12.493105 0 0 0 0 0 0 0 0 0 12.866507 12.8965225 12.978889 0 12.788311 0 12.958915 13.068611 13.143383 257.102 257.102@3.4260378 3.4260378 0 0 0 0 0 0 0 0 0 12.268249 11.949098 0 0 0 0 0 0 0 11.620678 0 0 0 0 0 12.654412 12.650379 0 373.3531 373.3531@3.735041 3.735041 0 0 0 12.28164 12.158295 11.795633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.196294 12.408329 12.014718 651.2416 651.2416@5.7670693 5.7670693 11.756973 0 0 11.937373 12.235415 0 11.862637 12.167731 0 12.237209 12.047123 0 0 0 0 0 0 0 0 0 12.597588 0 12.512987 0 11.558899 0 0 182.1306 182.1306@1.0940055 1.0940055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.535032 12.157346 12.645208 0 0 0 0 0 0 190.1538 190.1538@1.103006 1.103006 0 0 0 0 11.445532 0 11.733863 11.824163 0 11.405673 11.630722 11.752799 11.64611 11.849796 11.649706 0 11.329236 0 13.876901 13.689671 13.736719 0 0 0 12.149112 12.358102 12.271463 532.1465 Trichotomine 4.35005 C09247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.832098 12.332597 11.39714 0 0 0 11.798472 12.069449 0 401.3504 C23 H47 N O4 4.138047 0 0 0 0 0 0 0 0 0 0 0 0 13.909237 13.671209 13.268104 13.650378 13.511506 0 0 0 0 0 0 0 0 0 0 1289.3573 1289.3573@6.331063 6.331063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 697.1838 697.1838@6.365083 6.365083 11.332037 0 0 0 12.067771 0 11.630722 12.171176 11.801304 0 12.030323 0 0 0 0 0 0 0 0 0 0 0 11.711666 0 0 0 0 855.3531 855.3531@5.7660694 5.7660694 12.25296 12.402746 0 12.362765 0 0 0 0 0 12.18828 0 0 0 0 0 0 0 0 12.24763 12.199979 11.417852 0 0 0 12.5157 12.071127 0 443.3712 443.3712@1.102004 1.102004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.794416 0 0 0 0 368.3771 368.3771@4.30205 4.30205 12.741677 12.845293 12.692398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 646.2114 C19 H40 N3 O21 5.9930716 12.0182 0 0 12.086801 12.250002 0 12.291458 12.332037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.2396 337.2396@1.1490059 1.1490059 0 0 0 0 11.291171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.325305 0 0 0 0 0 0 0 805.2484 805.2484@0.96200496 0.96200496 0 0 0 0 0 0 0 0 0 0 11.952377 0 0 0 0 0 0 0 0 12.23332 0 0 0 0 0 0 0 333.279 333.279@1.6970124 1.6970124 11.670213 11.310045 11.440869 0 0 0 12.012973 11.856426 11.735133 11.545447 11.777666 11.740203 11.753218 11.680799 0 0 0 0 0 0 0 0 0 0 12.547618 12.483313 12.510517 737.44 737.44@7.6880794 7.6880794 0 0 12.739992 0 0 12.581201 0 0 0 15.079235 15.158807 0 0 0 0 0 0 0 0 0 0 15.621623 0 0 0 0 0 334.0466 334.0466@6.346061 6.346061 11.6617775 0 0 11.709515 11.925925 0 11.9837055 12.328114 0 11.816184 12.260331 0 0 0 0 0 0 0 11.6786 0 0 11.569382 11.820179 0 0 0 0 493.0751 493.0751@6.346049 6.346049 0 0 11.527477 11.391781 11.948732 0 11.541581 12.161447 11.854869 0 12.116344 0 0 0 0 0 0 0 0 11.369597 0 11.340406 12.115044 0 0 0 0 248.1264 248.1264@1.1420059 1.1420059 0 0 0 0 0 0 0 0 0 0 0 0 12.427051 12.469387 12.366868 0 0 0 0 0 0 0 0 0 12.3442955 0 12.382084 340.2806 C17 H36 N6 O 1.0020057 0 0 0 11.721527 12.160816 0 12.182394 12.116344 12.025832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 805.3168 > limit nullnullnull 5.8540783 5.8540783 12.470658 12.162076 11.766114 12.453013 12.25296 11.630267 12.23392 11.908392 11.840778 11.998238 11.855647 0 0 0 0 0 0 0 12.098362 0 0 0 0 0 0 12.065416 0 220.167 220.167@1.0850055 1.0850055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.373408 12.421802 12.463013 0 0 0 0 0 0 878.3831 878.3831@8.524057 8.524057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569.4161 C43 H53 1.4190086 12.187662 0 13.17149 13.607562 12.579316 13.635264 12.343741 12.228818 13.3073435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 581.1993 581.1993@0.99200505 0.99200505 0 0 0 0 0 0 0 0 0 0 12.047806 12.425741 0 0 0 0 0 0 0 12.487841 11.353698 0 0 0 0 0 0 782.4861 782.4861@1.0860056 1.0860056 0 0 0 14.114963 0 14.103534 0 0 13.499348 0 13.425871 0 0 13.079819 13.354662 0 13.381408 13.294333 11.331476 15.02098 15.250261 12.578136 13.061202 0 12.621593 13.111299 0 298.1456 298.1456@1.3630083 1.3630083 0 0 0 0 0 11.874213 13.006677 11.922213 12.421276 0 0 0 11.866506 11.908017 0 0 0 0 0 0 0 0 0 0 12.384785 0 0 1499.7373 1499.7373@5.5220776 5.5220776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2661 340.2661@1.012005 1.012005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.3387375 0 0 0 0 0 0 0 0 1825.6635 1825.6635@5.51507 5.51507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 549.1986 Jadomycin B 5.7620697 C12395 14.02072 13.550507 0 14.047464 13.19691 0 13.768184 13.496479 0 0 12.147204 0 0 0 0 0 0 0 0 0 0 15.088085 0 0 0 0 0 1214.557 1214.557@8.523055 8.523055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.3673 396.3673@1.1120024 1.1120024 0 0 0 11.55411 11.290019 11.39607 0 0 0 0 0 0 0 0 0 0 0 0 12.4880905 12.390974 12.55339 0 0 0 0 0 11.523071 549.3899 C27 H49 N8 O4 1.1950065 11.7052 11.700006 11.754469 12.468879 12.518407 12.520619 11.800092 11.35975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.3391 446.3391@1.0540059 1.0540059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 679.4849 PS(O-16:0/13:0) 1.1620063 11.878817 0 11.743994 12.432803 12.476239 12.178976 11.580259 11.43567 12.007028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.081 428.081@1.0080048 1.0080048 0 0 0 0 0 0 0 0 0 0 11.944346 12.444238 0 0 0 0 11.350387 0 0 11.989039 0 0 0 0 0 0 0 433.31 C28 H39 N3 O 1.0480051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.59619 11.41996 11.667111 0 0 0 12.02756 12.061372 12.004572 785.2691 785.2691@5.9990716 5.9990716 0 0 0 12.374225 12.41204 0 12.413628 12.110157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.850186 11.797662 0 281.1113 281.1113@6.0970554 6.0970554 0 0 0 0 0 0 0 0 0 12.206099 12.300924 0 0 0 0 0 0 0 11.9307375 11.49085 11.331476 0 11.316847 0 0 0 0 620.199 620.199@6.895087 6.895087 11.443461 0 0 11.328114 0 0 12.038576 11.736402 0 12.168045 0 0 0 0 0 0 0 0 0 0 0 12.449922 0 0 11.640245 0 0 393.1983 393.1983@6.5060754 6.5060754 0 0 0 0 0 0 11.715104 12.029977 0 11.325305 11.400346 0 0 0 0 0 0 0 0 0 0 12.430975 0 0 0 0 0 446.1624 446.1624@1.0090052 1.0090052 11.451726 11.341519 11.427313 0 0 0 0 0 0 11.831703 11.479275 0 0 0 0 12.174613 12.123798 11.916626 0 0 0 0 0 0 0 0 0 292.1912 292.1912@1.1400057 1.1400057 0 0 0 0 12.852335 0 0 0 0 0 0 12.94928 12.587308 0 0 12.926296 13.326991 13.227766 0 0 12.43593 12.594558 0 0 12.385324 0 12.256503 749.5472 749.5472@0.96300435 0.96300435 0 0 0 12.358651 12.41838 12.470658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 557.1316 557.1316@1.0230054 1.0230054 0 0 0 0 0 0 0 0 0 0 11.942515 0 0 0 0 0 0 0 11.48784 0 11.297489 0 0 0 0 0 0 1434.3925 1434.3925@6.3270593 6.3270593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 732.558 732.558@1.0630052 1.0630052 0 0 12.149112 0 0 0 0 12.210366 12.221285 0 0 12.446825 12.139872 11.904634 0 0 0 0 0 0 0 0 11.692616 0 12.389631 0 12.667111 665.4721 PS(O-16:0/12:0) nullnullnull 1.3420078 1.3420078 12.096715 13.517793 0 13.820877 13.065079 13.741362 13.278014 12.60964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1007.2749 1007.2749@6.347004 6.347004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 696.1369 696.1369@4.343051 4.343051 0 0 0 0 0 0 0 0 0 11.401413 0 0 0 0 0 0 0 0 0 0 0 12.339572 0 0 11.5919895 0 0 621.445 N-acyl capnines null 3.895043 3.895043 0 0 11.341519 12.517916 12.429145 11.956375 12.2502985 12.189825 11.632541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 667.1247 cefoperazone 6.3870754 C06883 12.178042 12.3208 12.269419 12.251483 12.085473 11.885315 12.090444 12.031701 12.078151 0 11.85837 0 11.658657 0 0 11.380461 0 0 11.971543 11.9904585 12.015763 11.811777 11.766943 0 11.945078 11.839203 0 328.2623 Avocadene acetate 1.0220048 12.507547 12.489597 12.48432 12.549785 12.525521 12.284535 13.381679 13.009654 12.956739 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1293.357 1293.357@6.3280554 6.3280554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 701.1848 701.1848@6.364081 6.364081 11.551708 11.916253 0 11.715104 11.39821 0 0 11.442944 0 11.658657 11.617468 0 0 0 0 0 0 0 11.754469 11.854869 11.690434 0 0 0 11.565578 11.970105 0 690.1008 Tricetin 3-methyl ether 7,5-diglucuronide 6.5570765 12.285112 12.072132 0 12.325868 12.099677 0 12.068442 12.061033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 489.3677 Lucidine B nullnullnull 1.9470146 1.9470146 C09869 11.426265 0 0 12.458919 12.380462 12.4260025 11.812579 11.716391 11.976206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 819.1765 819.1765@0.96700454 0.96700454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.3553505 0 0 0 0 0 0 0 1631.596 1631.596@5.995043 5.995043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435.3337 435.3337@1.5360098 1.5360098 0 0 0 0 0 0 0 0 0 0 0 0 16.22404 0 0 0 0 0 0 0 0 11.46148 0 0 0 0 0 382.2975 382.2975@1.2780073 1.2780073 13.42561 13.162549 13.447859 0 12.043027 0 12.442944 0 0 0 0 0 0 0 0 13.337483 13.011402 13.744098 12.3379 0 12.909706 12.325306 0 0 0 0 0 537.2374 537.2374@1.8970138 1.8970138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 840.2428 840.2428@6.8890805 6.8890805 11.373408 0 0 11.357552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.108523 11.841564 0 0 0 0 11.909893 11.656871 0 787.3601 787.3601@5.842082 5.842082 12.22942 11.813381 11.49035 12.262682 12.168673 11.336507 11.98975 12.108523 11.452242 11.777255 11.365229 0 0 0 0 13.048146 12.889694 12.853309 11.699573 0 0 12.076816 0 0 11.703038 11.617008 0 906.5507 906.5507@0.97100574 0.97100574 12.144658 12.250594 12.391244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.1205 190.1205@1.1940047 1.1940047 0 0 0 0 0 0 0 0 0 0 0 0 12.1325 0 12.295769 0 0 0 0 0 11.571279 0 11.767771 0 0 11.419434 11.40886 856.2359 856.2359@6.32608 6.32608 11.55842 11.378295 0 11.440869 0 0 0 0 0 11.772727 0 0 0 0 0 0 0 0 12.031701 12.131536 11.466586 0 0 0 12.221285 12.266787 0 428.3007 C25 H39 N3 O3 1.0800054 13.802315 13.8487215 13.858661 14.440868 14.39607 14.4572525 13.834569 13.845098 13.965604 12.338458 0 0 0 0 11.588716 0 0 0 0 0 0 12.423904 0 0 0 0 0 779.5395 PE(17:2(9Z,12Z)/20:0) nullnullnull 1.3100073 1.3100073 13.514467 13.820179 13.907641 13.197832 14.304423 14.334204 13.930276 13.853212 14.119671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 528.2401 528.2401@3.7740417 3.7740417 0 0 0 0 0 0 0 0 0 12.1564 12.113743 0 0 0 0 0 0 0 12.308623 11.603627 0 0 0 0 0 0 0 497.353 2-tetracosanamidoethanesulfonic acid 1.2480066 0 0 0 11.863025 11.878434 12.631859 11.360298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 535.085 535.085@5.871056 5.871056 0 0 0 0 11.544481 0 11.550747 11.931846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1893.6427 1893.6427@5.51407 5.51407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 771.5079 771.5079@1.1020061 1.1020061 11.632541 12.019591 0 11.941415 11.9181185 11.985486 0 0 0 0 0 0 13.697294 0 0 0 0 0 0 11.39821 0 0 0 0 0 12.231522 0 432.0635 432.0635@6.346094 6.346094 0 11.305492 0 0 12.25237 0 11.903505 12.368234 11.591522 0 11.729197 0 0 0 0 0 0 0 0 0 0 0 11.462502 0 0 0 0 911.1534 911.1534@6.413075 6.413075 0 0 11.933322 0 11.502831 0 0 0 11.856814 0 0 0 11.892543 0 0 0 0 0 0 0 0 0 11.653741 0 11.503826 11.551708 0 483.1819 483.1819@3.770041 3.770041 0 0 0 0 0 0 0 0 0 12.195988 12.046442 0 0 0 0 0 0 0 11.782998 0 0 12.073138 0 0 0 0 0 769.1626 769.1626@6.3450503 6.3450503 11.483312 11.906514 0 11.711666 11.722808 0 11.624339 11.645208 0 11.631177 12.157346 0 11.46148 0 0 0 0 0 11.804131 11.96434 12.169612 0 11.937006 0 11.647459 11.875365 0 731.2258 731.2258@0.9700048 0.9700048 0 0 0 0 0 0 0 0 0 0 0 12.196909 0 0 0 0 0 0 0 12.023061 0 0 0 0 0 0 0 525.4213 525.4213@1.4640098 1.4640098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.199673 13.259008 0 0 0 0 0 0 0 0 0 551.1899 551.1899@0.97300464 0.97300464 0 0 0 0 0 0 0 0 0 0 0 11.627078 0 0 0 0 0 0 0 12.223097 0 0 0 0 0 0 0 342.1491 342.1491@1.0180038 1.0180038 0 0 0 12.157978 12.068107 12.032391 0 0 0 0 0 0 11.941047 12.043368 11.655978 0 0 0 0 0 0 0 0 0 0 0 0 793.5416 793.5416@0.97000283 0.97000283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.2647 409.2647@1.3350078 1.3350078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.173053 12.11894 0 0 0 0 0 0 403.3649 403.3649@1.2350072 1.2350072 13.559975 14.408396 0 14.495105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.93046 0 0 0 0 0 1476.5642 1476.5642@5.9960413 5.9960413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.2466 Arachidonoyl 2-Chloroethylamide 1.1950066 0 0 12.131214 13.08115 12.950557 13.015937 13.075813 12.294333 0 0 11.631177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.3544 C25 H45 N 3.610039 0 0 0 0 0 12.547136 0 0 0 0 0 0 12.103616 12.0741415 11.9837055 12.7911625 12.718104 12.463779 0 0 0 0 0 0 0 0 0 1337.5074 1337.5074@5.9960413 5.9960413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1046.2566 1046.2566@6.58208 6.58208 0 0 0 0 0 0 0 0 0 11.750288 11.705632 0 0 0 0 0 0 0 11.906514 11.613329 0 0 0 0 0 0 0 270.182 270.182@1.0870054 1.0870054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.462502 0 0 0 0 0 0 0 0 0 0 659.4369 Aridanin 1.2030063 C08922 11.55842 11.333156 11.584023 12.091105 11.946907 11.754888 11.806147 11.910268 11.568906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 672.6514 672.6514@1.085004 1.085004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.029632 11.937006 12.08912 0 0 0 0 0 0 311.321 311.321@1.0890057 1.0890057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.608948 12.5480995 11.693051 0 0 0 0 0 0 1025.3085 1025.3085@0.9560049 0.9560049 0 0 0 0 0 0 0 0 0 0 0 12.076482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 709.3827 C37 H47 N11 O4 0.9950049 0 0 0 0 11.469132 0 0 0 0 0 0 0 0 0 0 0 0 11.522582 11.931846 12.10296 12.092096 0 12.047464 0 11.842743 12.142107 12.145295 451.4741 451.4741@1.0060056 1.0060056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.7805395 12.071798 12.024793 546.4464 546.4464@0.99500537 0.99500537 0 0 0 11.422065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.331476 0 0 0 12.148158 12.220681 12.220983 222.1002 222.1002@5.9400554 5.9400554 11.603627 0 0 0 0 0 11.9151325 12.085473 0 11.85253 11.9229555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 539.1371 539.1371@0.9870048 0.9870048 0 0 0 0 0 0 0 0 0 0 11.3392935 0 0 0 0 0 11.349281 0 0 0 0 0 0 0 0 0 0 607.2055 Pyrromycin 5.9960537 11.539643 0 0 11.502335 11.720672 0 11.82893 12.0754795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 527.089 527.089@5.89307 5.89307 0 0 0 0 0 0 11.376668 11.706928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.41996 0 0 466.2824 466.2824@1.0800037 1.0800037 12.835064 0 12.966866 12.906139 13.028424 12.927221 11.700439 11.714675 0 12.081816 0 12.200592 0 0 0 12.295769 12.629584 12.427836 0 0 0 0 0 0 11.799687 11.943613 0 618.5175 618.5175@1.0220045 1.0220045 12.176484 12.342353 12.072132 0 11.59619 0 0 0 0 11.907266 11.852919 11.409391 0 0 0 11.712527 11.57033 11.400879 0 0 0 0 11.39714 0 0 0 0 1011.2683 1011.2683@6.338083 6.338083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.0505 256.0505@1.0690051 1.0690051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.031012 11.984418 11.822969 0 0 0 0 0 0 110.073 110.073@1.0860056 1.0860056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.849405 12.121209 12.131857 0 0 0 0 0 0 2015.6091 2015.6091@5.51108 5.51108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 623.4592 N-acyl capnines nullnullnull 1.2030063 :5 1.2030063 13.292609 13.16836 13.999031 13.66966 13.670656 12.3744955 12.334553 13.107381 14.147045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411.3534 411.3534@2.203001 2.203001 0 0 0 0 0 0 11.393391 11.2986355 0 0 11.298062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.288289 11.302639 516.4127 516.4127@1.0860056 1.0860056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.0525675 12.187043 11.611025 0 0 0 0 0 0 655.5659 655.5659@0.97100246 0.97100246 11.79401 11.5731735 11.395534 0 11.435149 0 0 0 0 0 0 0 0 0 0 11.793197 0 11.566053 0 11.655084 0 0 0 0 0 11.47472 11.661333 477.3151 477.3151@3.5950418 3.5950418 0 0 0 0 0 0 0 0 0 0 0 0 11.7972555 11.820179 11.935165 0 0 0 0 0 0 0 0 0 0 0 0 467.381 467.381@1.1970062 1.1970062 0 0 0 11.378295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.385323 0 0 0 0 11.728771 11.603163 11.789533 724.2092 724.2092@5.8050747 5.8050747 0 0 0 0 0 0 0 0 0 0 11.854479 0 0 0 0 0 0 0 11.52552 0 0 0 0 0 0 0 0 419.3237 419.3237@1.1440059 1.1440059 0 0 0 0 0 0 0 0 0 0 0 12.7052 0 0 0 0 0 0 0 0 0 11.831703 0 0 12.0182 0 0 404.3023 404.3023@1.1850064 1.1850064 0 0 0 0 0 0 0 0 0 12.011577 0 12.453271 0 0 0 0 0 11.438791 0 0 0 0 0 0 0 0 0 666.1703 666.1703@0.9790046 0.9790046 0 0 0 0 0 0 0 0 0 0 11.631177 11.996826 0 0 0 0 0 0 0 11.350387 0 0 0 0 0 0 0 720.1971 720.1971@5.864073 5.864073 0 0 0 0 11.700439 0 11.885696 11.771901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1297.3481 1297.3481@6.3260565 6.3260565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 475.3103 475.3103@0.9940047 0.9940047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.470658 11.516685 11.630722 428.3126 428.3126@1.191007 1.191007 0 0 11.935165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 709.4076 709.4076@6.75808 6.75808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.504819 0 0 0 0 0 773.1603 773.1603@6.3350782 6.3350782 11.375583 0 0 11.311181 0 0 0 0 0 11.644758 11.345406 0 0 0 0 0 0 0 11.687813 11.94398 11.577429 0 0 0 11.719389 11.781359 0 1027.3007 1027.3007@0.95600474 0.95600474 0 0 0 0 0 0 0 0 0 0 11.680799 11.834472 0 0 0 0 0 0 0 11.910644 0 0 0 0 0 0 0 634.1169 634.1169@6.3390765 6.3390765 11.288289 11.288289 0 11.45892 0 0 11.485326 11.63481 0 11.631633 11.9019985 0 0 0 0 0 0 0 11.6339035 11.705632 11.468115 11.640245 0 0 11.701739 11.441388 0 512.3293 MID42395:26,27-diethyl-1?,25-dihydroxy-22-thiavitamin D3 / 26,27-diethyl-1?,25-dihydroxy-22-thiachol 1.0840065 0 0 0 0 0 0 0 0 0 11.462502 0 0 11.316847 11.430976 11.480286 0 0 0 11.849405 11.874598 11.820578 0 0 0 0 11.556027 11.333156 705.1764 705.1764@6.3620872 6.3620872 11.515699 11.618844 0 11.594791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.8902645 11.789125 11.442944 0 0 0 11.496854 11.816584 0 248.1978 248.1978@1.1090059 1.1090059 0 0 0 0 0 0 0 0 0 0 11.611947 12.06609 11.790756 11.990104 12.040632 0 0 0 0 0 0 0 0 0 11.859146 11.878817 11.822173 573.3852 573.3852@1.1690025 1.1690025 0 0 0 11.520618 11.393391 11.475734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 491.3187 491.3187@1.0440049 1.0440049 0 0 0 0 0 0 11.602235 0 11.589651 0 0 11.494855 0 0 11.403545 12.805139 12.745463 12.835854 11.707358 11.747354 0 11.763627 11.9151325 0 0 0 0 1047.8118 1047.8118@1.1610025 1.1610025 0 0 0 11.48079 0 11.321928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 479.5046 479.5046@1.0080048 1.0080048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.332037 11.327553 11.371232 860.2302 860.2302@6.3210635 6.3210635 0 0 0 0 0 0 0 0 0 11.517669 0 0 0 0 0 0 0 0 11.743994 11.405142 0 0 0 0 11.818183 11.790756 0 630.1146 630.1146@1.8460145 1.8460145 0 0 0 0 0 0 0 0 0 11.685625 11.701306 0 0 0 0 0 0 0 0 0 0 11.608255 0 0 11.676397 11.361396 0 454.3279 27-Norcholestanehexol 1.1690046 0 0 0 11.655084 0 0 0 0 0 0 13.664781 13.670434 13.527722 13.537825 13.588012 13.720672 13.661556 13.710699 0 0 0 13.322209 0 0 0 0 0 298.2487 298.2487@1.0310081 1.0310081 0 0 0 0 0 0 0 0 0 0 11.481295 11.5265 0 0 0 0 0 0 0 0 0 0 0 0 11.639792 11.700006 11.808965 835.2336 835.2336@5.9940724 5.9940724 0 0 0 0 0 0 0 0 0 11.895575 11.556985 0 0 0 0 0 0 0 11.910644 11.321364 0 0 0 0 0 0 0 726.138 726.138@0.98400474 0.98400474 0 0 0 0 0 0 0 0 0 0 11.311181 11.798066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 665.4676 PS(O-16:0/12:0) null 1.2010047 1.2010047 0 0 0 11.751544 11.895575 11.33539 11.443461 11.481295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.0502 356.0502@1.0110048 1.0110048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 823.278 823.278@5.865034 5.865034 11.708653 0 0 11.5377035 11.443461 0 11.562719 0 0 0 11.369052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439.3835 439.3835@1.6490086 1.6490086 11.6289015 11.404078 0 0 0 0 11.830911 12.002112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.632087 11.787494 11.875749 930.371 930.371@1.1660048 1.1660048 11.608255 11.497852 11.655531 0 0 0 0 0 0 0 0 0 0 0 11.358651 0 11.347068 11.407268 0 0 0 0 0 0 0 0 0 340.1934 340.1934@1.0260029 1.0260029 0 0 11.300352 0 0 11.50134 0 0 0 0 0 0 0 0 11.288866 0 0 0 0 0 0 0 0 0 0 0 0 1301.3396 1301.3396@6.3190527 6.3190527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1003.7866 LacCer(d18:0/26:0) 1.1450026 0 0 0 11.5464115 11.384784 11.590118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1021.6134 1021.6134@1.0810052 1.0810052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.679041 11.712956 11.598052 0 0 0 0 0 0 573.441 573.441@1.138006 1.138006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 574.4814 574.4814@0.9940036 0.9940036 0 0 0 11.593391 11.637078 11.610564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.403545 0 1015.2679 1015.2679@6.326054 6.326054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1210.9161 1210.9161@1.1850048 1.1850048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.4164 367.4164@2.9020338 2.9020338 11.442426 0 0 0 11.503328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 650.1927 Chlorophyllide b 5.8840313 C16541 11.624796 0 0 11.349281 11.482807 0 11.325868 11.487338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 691.1624 691.1624@6.370045 6.370045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.497852 0 0 0 0 0 0 0 737.51 737.51@1.1990064 1.1990064 11.371232 11.324181 0 0 11.531869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490.2832 MID42085:(6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin D3 / (6RS)-6,19-epidioxy- 0.7490037 11.9151325 0 11.450696 11.38694 12.067098 0 11.772314 11.600842 11.795633 0 11.401413 11.451211 11.826945 11.683434 11.793197 0 0 0 0 0 11.376668 0 0 0 0 0 0 1034.6156 1034.6156@1.0380045 1.0380045 11.302068 0 0 0 0 0 0 0 0 0 0 0 11.312316 0 0 11.3337145 0 11.302639 0 0 0 0 0 0 0 0 0 855.3156 855.3156@5.853095 5.853095 11.36304 11.380461 0 0 11.598983 0 0 0 0 0 0 0 0 0 0 0 0 0 11.322492 0 0 0 0 0 0 11.33985 0 837.3441 837.3441@5.8520927 5.8520927 11.297489 0 0 0 11.336507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101.0478 101.0478@7.02607 7.02607 19.679428 18.152893 0 19.351078 19.739552 15.555937 19.668459 20.023006 0 19.391691 19.420376 15.362149 0 0 0 17.843462 14.302425 0 19.312548 18.479256 17.557964 20.309216 17.517992 0 19.106543 18.555952 0 113.0476 113.0476@6.621079 6.621079 17.306755 12.686281 0 16.713802 16.534136 0 17.764477 17.811062 0 17.657814 17.023386 14.068946 14.383096 0 0 12.8303175 12.437753 0 13.33999 0 0 18.939295 0 0 16.92407 16.153631 0 69.0586 69.0586@8.292088 8.292088 17.826517 16.723341 15.603743 17.483484 17.823603 15.715238 17.787699 18.388 15.6682205 17.398577 17.300781 14.753164 16.170238 0 0 0 14.031356 13.547497 17.149101 16.723675 17.509605 18.161495 16.362082 0 17.139921 16.960691 0 115.0631 115.0631@8.289062 8.289062 17.804302 16.771257 16.196985 17.509768 17.355326 15.555308 17.723354 18.065247 0 17.347431 17.3018 14.6732 16.119488 0 0 16.109362 0 13.821076 17.215475 16.754784 15.989993 18.212605 16.044544 0 17.119772 16.666307 14.3356 115.0629 115.0629@8.484054 8.484054 15.845319 14.585901 0 15.744439 12.977101 0 15.498257 15.543002 0 17.61713 17.028381 12.837234 15.881974 0 0 17.420551 0 0 18.470171 17.964478 15.825505 17.05891 16.253534 0 17.071085 16.029331 0 241.918 241.918@5.56711 5.56711 16.58747 15.692397 0 16.450245 16.416302 0 16.644983 16.75443 14.626793 16.38053 16.261122 0 0 0 0 0 0 0 16.396938 16.06331 15.670131 17.427607 15.072803 0 16.130068 15.743204 0 441.1059 441.1059@6.320084 6.320084 15.665835 14.925462 12.067098 15.3610525 14.394663 0 15.5258255 14.932631 12.284246 15.989128 14.930506 11.598518 13.183945 0 0 13.017331 0 0 16.006962 15.74065 15.039391 17.045664 13.408994 0 16.04529 15.876493 0 142.1105 142.1105@8.570079 8.570079 16.128197 14.846372 13.65743 16.203615 16.383047 13.234518 16.811499 17.120167 14.653965 16.757286 16.604467 13.463396 15.529919 0 0 14.433651 0 0 13.902374 13.0512085 0 17.230282 14.726538 0 16.218412 15.870413 0 115.0631 115.0631@8.531054 8.531054 15.106031 15.091476 0 16.168907 13.50544 0 14.265541 15.447374 0 14.22204 13.815383 0 15.83012 0 0 17.101606 0 0 18.468092 17.963076 15.825505 14.518591 16.243397 0 17.079287 16.029331 0 157.0845 V-PYRRO/NO 8.281087 16.430763 15.521846 14.372796 16.251354 16.381678 13.498226 16.252518 16.403978 14.36639 16.425478 16.293903 0 0 0 0 0 0 0 0 0 0 17.267876 0 0 0 0 0 311.0317 311.0317@5.8070726 5.8070726 15.417555 15.27325 13.754783 15.690326 13.719174 13.663114 15.505532 14.236164 12.986019 15.773654 13.616319 13.144659 12.899547 13.067938 13.623538 14.108442 14.098279 13.844313 15.306132 15.417489 13.411114 18.64794 13.349558 0 15.64411 14.348866 13.160028 87.0689 87.0689@5.251084 5.251084 14.571456 0 0 15.863774 0 14.607272 16.491476 16.730907 15.804963 0 0 14.925925 15.545025 15.451147 15.688769 15.660998 15.71532 15.718105 0 15.096757 15.359989 16.359903 15.268834 0 15.931937 15.910548 15.591171 152.034 152.034@1.9150114 1.9150114 14.742994 14.135068 0 14.821176 14.956649 0 15.199673 15.544813 0 15.5223675 14.766684 14.055791 14.186579 0 14.099758 13.724514 13.4447565 0 14.997797 14.707898 0 16.586252 14.573529 0 15.155134 14.488279 0 175.0217 175.0217@6.4721017 6.4721017 15.219811 14.309477 13.666001 16.073849 16.196218 0 15.225207 15.611572 13.723234 15.666918 15.212269 13.09655 13.43006 0 0 12.934428 0 0 15.589505 15.169142 13.80665 16.06882 14.070624 0 16.014652 14.086634 0 56.0514 56.0514@5.996064 5.996064 15.781103 0 0 15.657318 15.767201 0 15.876086 16.01957 0 15.59269 15.562809 0 0 13.108197 0 0 0 0 0 0 0 16.039412 0 0 0 0 0 343.0343 Prothioconazole 6.547088 C18888 15.832742 15.598314 13.609641 15.791011 15.378838 12.695011 15.582994 15.575657 13.696751 0 12.834274 0 13.466714 0 0 13.541823 0 0 11.574594 12.4543 13.119914 0 12.891784 0 15.427279 15.616663 0 657.1 657.1@6.4120793 6.4120793 15.128921 14.460264 14.463588 15.020285 15.312705 13.462758 15.147006 15.342006 14.395667 14.685406 14.975176 12.23272 14.444238 0 0 13.541339 0 0 14.867376 14.321154 13.990548 14.960047 14.386401 0 14.730895 14.482682 0 128.0587 128.0587@6.786089 6.786089 15.491885 15.11195 14.450051 15.424527 15.32685 0 15.343533 15.342803 14.427902 15.325798 15.242058 12.954014 14.301853 0 0 0 0 0 15.58766 15.387714 14.95506 15.587924 14.658937 0 15.35387 15.219623 0 80.0268 80.0268@2.750033 2.750033 16.841146 0 0 16.746212 15.539764 0 15.942286 16.986965 0 16.621138 16.658197 0 0 0 0 0 0 0 16.21739 0 0 13.3724575 0 0 16.347586 16.189283 0 175.0221 175.0221@6.4721017 6.4721017 15.219811 14.309477 13.666001 16.073849 16.18859 0 15.225207 15.611572 13.723234 15.666918 15.212269 13.09655 13.4607115 0 0 12.934428 0 0 15.589505 14.342353 13.80665 16.06882 14.070876 0 16.014652 14.086634 0 997.2791 997.2791@0.961002 0.961002 11.454814 12.12735 11.943247 11.69218 11.335949 11.803324 11.574594 0 0 12 14.926157 15.35418 12.168673 12.203653 12.619533 0 13.218411 0 12.4543 15.290307 14.044138 11.948732 11.564625 0 0 0 0 110.9991 110.9991@6.950069 6.950069 13.969387 0 0 16.141987 14.131696 0 13.737881 14.127027 0 0 16.01352 0 0 0 0 0 0 0 15.861111 0 0 14.097291 0 0 0 0 0 122.0371 122.0371@5.8500757 5.8500757 14.105581 13.231971 12.893681 13.951194 14.218185 12.755305 14.336786 14.569143 12.948915 13.865927 13.991257 12.593391 12.602931 0 0 12.100006 11.896333 12.005274 13.921655 13.390975 13.191984 14.365025 13.121533 0 13.620449 13.401813 0 856.3407 856.3407@5.9940815 5.9940815 14.469132 13.536733 12.74273 14.444367 14.464227 12.137311 14.409192 13.997091 12.536733 11.606869 12.119913 11.451211 11.824561 0 0 11.308339 0 0 13.218411 13.053586 12.469387 0 12.353147 0 14.076816 13.60467 11.773551 411.2466 Sannamycin A 1.5060107 C17710 13.207472 0 0 14.038147 0 14.157662 13.173522 0 0 13.0443945 0 0 0 0 0 0 0 13.070122 14.063311 13.963889 13.891024 13.219925 13.606869 0 13.919794 13.804837 13.953378 401.2255 401.2255@3.977048 3.977048 12.956921 0 0 12.511259 13.297346 0 14.807808 12.586136 0 13.67849 12.626165 11.99612 0 0 0 0 0 0 12.988862 12.54158 12.098691 14.049253 12.179598 0 12.385324 12.168986 11.647907 252.058 252.058@5.885079 5.885079 13.341935 12.645208 0 13.326289 13.492729 12.130893 13.628559 13.931014 12.547618 13.567838 13.501589 12.214622 12.437492 0 12.193832 12.444756 12.340406 12.357277 13.208539 12.799484 12.46786 14.136751 12.421012 0 13.594441 13.215229 0 973.6293 > limit nullnullnull 1.0800071 1.0800071 11.694793 11.653293 11.908392 12.02756 11.658212 11.740624 0 0 0 0 0 0 0 0 0 0 0 0 14.06903 14.066425 14.119752 0 0 0 11.3392935 0 0 466.3038 (24RS)-28,28,28-trifluoro-25-hydroxyvitamin D2 / (24RS)-28,28,28-trifluoro-25-hydroxyergocalciferol 1.079006 13.775508 13.913263 13.956375 13.989039 13.93369 13.979336 12.44061 12.720244 12.722594 11.348728 11.34596 11.697836 0 0 0 12.290883 12.561526 12.3968725 0 0 0 0 0 0 0 0 0 474.1424 474.1424@6.8530912 6.8530912 12.590119 12.84235 12.394999 12.854089 13.22987 11.72494 13.281495 13.713816 13.001937 13.113742 13.470024 12.243174 13.260184 0 0 12.166476 0 0 0 0 0 12.22942 12.872483 0 12.938661 12.8895035 0 311.0334 311.0334@5.8070726 5.8070726 15.417588 15.27325 13.754783 15.690326 13.719174 13.663114 15.505532 14.236164 12.986019 15.773654 13.616319 13.144659 13.378024 13.067938 13.623538 14.108442 14.098279 13.844313 15.306132 15.417489 13.751335 18.64794 13.349558 0 15.64411 14.348866 13.160028 547.4064 ICI 164384 nullnullnull 1.0330052 1.0330052 C14758 13.159872 13.263416 13.473326 13.778384 13.785657 13.81948 13.105909 13.275687 13.333855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1041.793 1041.793@5.5090723 5.5090723 13.371231 12.5779 12.020981 13.415478 13.419039 11.828137 13.517424 13.470659 12.210671 13.259597 13.341935 11.736402 11.858758 0 0 11.511258 0 0 13.274524 12.769838 12.421539 13.101975 12.457893 0 13.070456 12.67353 0 312.0568 312.0568@5.905061 5.905061 12.772521 12.066425 0 12.59875 12.7414665 0 13.002991 13.176018 0 12.800293 12.704768 0 11.733863 0 0 0 0 0 12.543032 12.173677 12.047464 12.981925 12.061372 0 12.720885 12.468624 0 195.0037 C4 H6 Cl N3 O4 6.3480864 12.477252 11.77314 11.544481 12.587777 12.869208 0 12.840777 13.140191 11.593858 12.618156 12.958553 0 0 0 0 0 0 0 12.463525 12.203959 11.602235 12.611256 12.190751 0 12.284535 11.721099 0 507.372 507.372@1.0860066 1.0860066 11.876901 12.503328 11.946175 13.024447 12.967767 13.135228 12.126704 12.155134 12.151968 11.512247 11.614709 0 11.454814 11.593391 11.451211 11.378837 0 0 12.091435 11.560332 11.299208 0 0 0 11.859923 12.2749605 12.003869 958.9585 > limit nullnullnull 6.6033783 6.6033783 14.21356 14.492478 14.064154 14.033594 0 13.884551 14.104107 13.096222 13.767771 12.802314 0 13.341102 0 0 0 0 0 0 0 12.805341 0 0 0 0 13.747564 14.510146 13.215533 721.3709 C23 H37 N28 O 1.1710076 12.716177 12.837825 12.910643 11.554588 11.538673 11.544964 11.610564 11.564625 11.602235 0 0 0 0 0 0 0 11.319673 0 0 0 0 0 0 0 0 0 0 684.2668 C22 H30 N21 O6 5.8500843 12.587308 11.8253565 11.519145 12.584258 12.678159 0 12.71446 12.784635 11.626164 12.024447 11.924812 0 0 0 0 0 0 0 11.949098 11.517178 11.447083 11.891024 11.288866 0 12.044394 11.843921 0 553.5438 553.5438@2.2990189 2.2990189 0 0 0 11.480286 11.482807 11.48079 11.816983 11.738092 11.767357 11.714246 11.74945 11.837627 11.654635 11.393927 11.552669 0 11.376125 0 0 0 0 0 0 0 12.734286 12.818583 12.753844 123.0795 123.0795@1.3490132 1.3490132 11.834075 11.817783 0 11.991167 0 0 11.67816 12.434889 12.14083 0 12.293471 0 0 11.97298 0 11.404078 11.8902645 0 11.420486 12.137952 12.208539 0 12.241685 0 12.333995 12.091765 0 444.2389 Lys Tyr Ile 1.1090075 12.209453 12.211584 12.134426 12.220076 12.023754 0 0 11.802113 12.109178 11.733439 12.025832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1175 218.1175@1.1690071 1.1690071 11.649256 11.502335 11.587309 11.662667 0 11.970466 0 11.299208 0 0 0 11.584493 0 0 0 12.004923 11.975131 11.910268 0 11.950556 11.5919895 0 0 0 11.6515 11.712097 11.88684 225.0769 3-Indolebutyric acid 1.1840049 C11284 11.668885 11.818582 11.679481 11.656871 11.650154 11.439831 0 11.361396 0 0 0 0 0 0 11.288866 0 0 0 0 0 11.369052 11.416269 0 0 0 0 0 1065.5527 1065.5527@1.0450054 1.0450054 0 0 0 11.41204 11.324743 11.566529 11.956014 11.50134 11.922213 0 0 0 11.857981 11.739358 11.746514 0 0 0 0 0 0 0 0 0 11.549304 11.442944 11.713816 550.4931 550.4931@0.9770059 0.9770059 12.215533 11.468115 11.753634 11.404609 11.835656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.295769 11.454299 0 0 0 0 585.5313 585.5313@0.9870059 0.9870059 12.236911 11.654188 11.749032 11.2946205 11.923698 11.791163 0 0 0 11.809366 0 0 0 0 0 0 0 11.433064 0 0 0 11.646559 0 0 0 0 0 111.0432 Cytosine 3.9680521 C00380 0 0 0 0 0 0 0 0 0 17.536362 16.887007 11.783816 11.460968 0 0 0 0 0 17.098957 15.785069 14.100333 19.387455 13.866796 0 16.159496 15.412437 0 58.0541 58.0541@5.702006 5.702006 0 0 0 0 0 0 0 17.257996 0 0 0 0 0 17.367586 0 0 0 17.361473 0 17.332361 0 0 17.573744 0 0 0 17.392166 111.0433 Cytosine null 3.9670527 3.9670527 C00380 0 0 0 0 0 0 0 0 0 17.52578 16.857763 11.783816 11.460968 0 0 0 0 0 17.082512 15.6970215 13.8031225 18.541834 13.866796 0 16.105928 15.277324 0 183.0392 C5 H5 N5 O3 1.9560207 0 0 0 0 0 0 0 0 0 16.913954 16.391344 0 14.487652 0 0 0 0 0 16.67549 15.947386 15.5529995 18.29291 0 0 15.850773 15.59936 0 111.0432 Cytosine null 3.8880506 3.8880506 C00380 0 0 0 0 0 0 0 0 0 15.484131 14.774117 11.783816 11.343741 0 0 0 0 0 16.191677 14.543395 12.994884 18.541834 12.819979 0 15.238441 14.71789 0 1298.7638 1298.7638@6.9821496 6.9821496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1386.8253 1386.8253@7.4661536 7.4661536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1430.8525 1430.8525@7.585098 7.585098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.0349 Citiolone 3.686053 0 0 0 0 0 0 0 0 0 15.526256 15.157623 0 0 0 12.322773 0 12.6339035 12.541822 15.035487 13.604206 0 16.284716 0 0 0 0 0 669.1502 Enterochelin 3.3840587 C05821 0 0 0 0 0 0 0 0 0 15.77895 15.472977 0 0 0 0 0 0 0 15.558989 14.527843 0 0 0 0 0 0 0 177.0789 177.0789@1.1300129 1.1300129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1298.7747 1298.7747@7.2660766:1 7.2660766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.9542 null 4.0290504 4.0290504 0 0 0 0 0 0 0 0 0 0 0 0 16.48462 17.095201 15.452562 17.122261 16.995523 13.252073 0 0 17.118505 0 0 0 0 0 0 296.0746 5-Amino-1-ribofuranosylimidazole-4-carboxyamide null 0.99600405 0.99600405 C04663 0 0 0 0 0 0 0 0 0 11.748612 14.699736 15.033465 11.6786 11.582141 12.028597 0 13.566292 12.659774 12.481296 14.303567 13.217352 11.335949 0 0 0 0 0 108.0237 108.0237@2.7290514 2.7290514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1562.9316 1562.9316@7.887095 7.887095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 884.5294 884.5294@5.6440907 5.6440907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 68.0383 68.0383@3.7280388 3.7280388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.0869 174.0869@1.6040109 1.6040109 15.129042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.004484 0 12.812779 327.2246 327.2246@2.6610284 2.6610284 0 0 0 0 0 0 0 0 0 0 11.457381 0 0 0 0 0 12.956013 12.923513 0 0 0 0 0 0 12.461735 12.489597 12.412834 1288.9095 1288.9095@4.8010716 4.8010716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 524.1726 524.1726@1.022004 1.022004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.992849 13.7997875 13.950646 0 0 0 0 0 0 800.5088 800.5088@5.60207 5.60207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1213.7325 1213.7325@6.7371635 6.7371635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.1124 174.1124@6.7770863 6.7770863 0 12.515206 12.561526 0 13.227165 13.0568075 0 0 13.461736 12.687158 0 12.434367 0 0 0 0 0 0 0 12.649481 12.941414 0 13.831406 0 0 13.207776 0 322.1431 322.1431@2.870039 2.870039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.1099 2S-aminoheptanoic acid 7.237096 0 0 0 0 0 0 0 0 0 13.500592 13.406204 0 12.08945 0 11.937373 12.009479 0 12.035486 13.557105 13.039433 12.67882 14.562003 12.637982 0 13.337761 12.989217 0 1277.3691 1277.3691@6.3441424 6.3441424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1259.7091 1259.7091@6.8861194 6.8861194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1298.7747 1298.7747@7.2660766:2 7.2660766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 821.4373 821.4373@5.5980563 5.5980563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.0641 106.0641@1.0910006 1.0910006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 702.2355 702.2355@5.8540726 5.8540726 0 0 11.491853 0 12.726856 0 12.863218 12.829327 11.393391 0 12.414156 0 0 0 0 0 0 0 0 11.648808 11.545447 0 11.556027 0 0 11.540612 0 1060.628 1060.628@6.2320833 6.2320833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 517.3666 Orlistat 1.000007 11.348728 11.597121 11.43202 0 0 0 11.648808 11.630267 11.47624 0 0 0 0 0 0 0 0 11.445532 12.157346 12.048487 12.277578 11.296916 0 0 12.347621 12.425741 12.346514 842.3681 842.3681@5.5950565 5.5950565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2594 316.2594@1.1430064 1.1430064 0 0 0 0 0 0 0 0 0 12.319108 12.2535515 12.337064 0 11.314583 11.462502 0 0 0 11.36304 11.42259 0 0 11.41257 0 11.986197 0 12.067098 290.2417 290.2417@1.1190045 1.1190045 0 0 0 0 0 0 0 0 0 0 12.177731 12.419697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 665.3586 Amphibine B 0.97000426 C09998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.675296 12.466077 12.635718 11.423116 0 0 0 0 0 914.6277 914.6277@3.4400432 3.4400432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 905.4609 905.4609@5.6280665 5.6280665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.1647 Dicyclohexyl phthalate 1.0200045 C14529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.80292 11.648357 11.802516 0 0 0 0 0 0 323.2293 323.2293@1.1950053 1.1950053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.42574 11.571753 11.568906 0 0 0 0 0 0 0 0 0 1335.3304 1335.3304@6.3480873 6.3480873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.2418 363.2418@1.0690063 1.0690063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.357002 11.565578 11.351491 1551.4569 1551.4569@6.347076 6.347076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 567.3701 567.3701@1.2590095 1.2590095 0 0 0 0 0 0 0 0 0 11.516192 11.569857 0 0 0 0 0 0 0 11.33539 0 11.513727 11.452242 0 0 0 0 0 495.4117 495.4117@1.1990074 1.1990074 0 0 11.482304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.289443 11.375583 0 0 0 11.319108 699.3675 699.3675@1.2010005 1.2010005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1136.6492 1136.6492@7.4830217 7.4830217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1180.675 1180.675@7.5640225 7.5640225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1031.5677 1031.5677@7.334021 7.334021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 987.5387 987.5387@7.2580104 7.2580104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1224.7008 1224.7008@7.6440163 7.6440163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1268.7284 1268.7284@7.721138 7.721138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 943.5127 943.5127@7.181011 7.181011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1312.7539 1312.7539@7.7920938 7.7920938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 916.5203 916.5203@7.1210136 7.1210136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1004.5718 1004.5718@7.258021 7.258021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1562.9307 1562.9307@7.624023 7.624023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1387.8306 1387.8306@7.2221904 7.2221904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1421.6414 1421.6414@5.770008 5.770008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1048.5986 1048.5986@7.3300157 7.3300157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1180.6761 1180.6761@7.559107 7.559107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 928.5524 928.5524@6.18501 6.18501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1562.9302 1562.9302@7.624023 7.624023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 529.2714 529.2714@6.2200103 6.2200103 0 0 0 0 0 0 0 13.922028 0 0 0 0 0 0 0 0 0 0 0 0 0 14.782537 0 0 0 0 0 106.0625 106.0625@1.5504999 1.5504999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.137471 12.746094 0 0 0 0 1052.2701 1052.2701@6.785256 6.785256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1493.0483 1493.0483@5.0741563 5.0741563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1724.4747 1724.4747@6.777 6.777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1556.4216 1556.4216@6.777 6.777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1880.8811 1880.8811@5.7700043 5.7700043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1220.3253 1220.3253@6.786 6.786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1727.8042 1727.8042@5.7690063 5.7690063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1003.2806 1003.2806@6.344141 6.344141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 884.2211 884.2211@6.762 6.762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1281.3608 1281.3608@6.3470936 6.3470936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1064.6624 1064.6624@6.4210052 6.4210052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1220.3242 1220.3242@6.784 6.784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.1299 182.1299@1.1970005 1.1970005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11.367961 0 12.676839 12.894628 12.992761 0 0 0 0 0 0 946.5663 946.5663@6.132006 6.132006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 958.6543 958.6543@3.6930034 3.6930034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1002.6814 1002.6814@3.916002 3.916002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1404.9995 1404.9995@4.914003 4.914003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 650.4647 650.4647@1.1500031 1.1500031 0 12.10787 11.920353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 515.3802 515.3802@1.1940001 1.1940001 0 0 0 0 0 0 0 11.35975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1034.6202 1034.6202@6.2712464 6.2712464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1471.7023 1471.7023@5.5090046 5.5090046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1272.921 1272.921@4.60001 4.60001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1052.7872 1052.7872@4.057004 4.057004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1115.4918 1115.4918@5.774008 5.774008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1140.841 1140.841@4.308735 4.308735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1108.6865 1108.6865@6.5380096 6.5380096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 929.5361 929.5361@6.1420093 6.1420093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99.0683 99.0683@1.4700005 1.4700005 0 0 0 0 0 0 13.591756 0 0 0 0 0 0 0 0 0 14.154818 13.586019 0 0 0 0 0 0 0 0 0 1046.7053 1046.7053@4.109005 4.109005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1553.069 1553.069@5.3380117 5.3380117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1112.8093 1112.8093@4.361006 4.361006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1052.2618 1052.2618@6.7680054 6.7680054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0