BEGIN IONS PEPMASS=328.127 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV1110498 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=FC(F)(F)C1=C(C(N2CCCCC2)=O)N(C=CC=C3OC)C3=N1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004721996 SCANS=1 108.041908 233.813004 108.076233 26.13587 110.045395 26.072674 111.473717 62.814999 111.676132 29.446428 112.075806 6570.043457 112.120361 238.142853 112.147278 61.560184 112.176186 93.226852 112.197945 86.004715 112.243225 43.482143 112.30574 30.785715 112.335442 28.222826 112.388344 44.400002 112.398026 39.245689 112.493423 66.223213 112.553352 33.041668 112.659584 45.200001 112.777412 35.172871 112.855125 48.107143 113.079666 125.716835 113.369286 33.802776 117.044312 136.072678 119.061867 100.337868 126.011467 111.75 135.054138 76.625 154.034302 180.416672 154.584564 78.172874 160.528625 50.080357 161.02919 73.673615 162.549332 29.556818 174.040604 231.125 175.049942 124.004997 180.032669 76.131493 182.029373 131.313431 183.117035 27.004629 185.049438 36.432144 189.063446 82.007355 189.099854 218.859665 190.724213 52.757812 195.0578 104.571205 196.097229 29.19758 197.05275 620.758667 197.09726 38.015625 197.21965 59.002453 198.052185 109.571426 200.018494 81.148148 200.045288 422.53009 202.035767 3902.505615 202.095108 100.384094 202.115509 53.002659 202.173248 46.402779 202.225204 79.574471 202.778503 44.842106 203.041824 848.224548 203.180115 33.044998 204.044769 156.248901 204.060486 236.865082 207.055893 187.337967 210.016525 33.471153 210.075684 198.391022 211.031708 176.601471 211.065765 30.326612 213.047409 69.280304 215.04187 48.484848 216.099045 26.013159 217.058731 4681.384277 217.11908 192.231125 217.188263 60.537792 217.235886 28.125 217.347672 28.818182 217.394867 38.723213 217.427979 29.041666 217.497467 35.370613 217.647858 29.446428 217.748016 47.760136 217.812408 30.017857 218.064606 356.359192 218.806992 45.406914 219.056366 95.447289 220.051758 1753.592407 220.186676 80.852615 221.053421 46.896278 222.103577 26.297619 223.843735 34.281979 224.028351 56.515244 224.082748 171.044571 225.046448 1254.640625 225.090897 272.349213 225.20607 40.160713 225.311325 55.142242 226.062027 284.34671 226.093292 187.493149 226.265228 27.0 228.071259 257.057922 229.024246 178.389389 230.029144 1072.472656 230.0914 40.760136 230.210739 47.450001 230.570114 195.845001 231.039169 241.132858 231.095367 56.510418 233.060654 317.742523 234.067062 288.03952 236.059113 84.130882 237.023743 36.004631 237.083527 94.438026 240.114624 187.104385 241.117371 122.461067 241.678238 31.125 242.099747 117.769608 243.875153 56.08654 243.923691 28.28409 244.026932 27.174999 244.107666 81.090912 244.385742 33.148148 244.554382 40.02206 245.053589 11160.979492 245.121872 242.667862 245.16217 36.16346 245.20488 59.009258 245.300461 58.755138 245.439102 43.612499 245.507858 46.09375 245.582092 85.515244 245.638229 27.142443 245.79631 41.084461 245.839783 57.165985 245.97995 168.557434 246.055573 1053.05896 246.126205 68.490387 246.219238 40.337963 246.549637 26.328947 248.159927 52.125 251.082962 119.01786 252.056732 226.924454 253.084076 314.06723 254.089066 59.44643 257.467987 28.003571 258.0961 43.734756 259.074493 76.0 260.084015 149.1129 260.117004 134.564651 268.108521 730.155212 268.524933 30.25 268.628906 27.778225 269.266602 42.370613 271.939056 26.446428 273.092194 1072.769409 273.139801 42.132355 279.079041 91.625 288.114777 1889.569702 288.209106 30.785715 288.452667 29.120098 288.524353 30.225 288.677246 29.089285 288.736328 39.004032 289.114746 58.002777 292.086395 331.145844 293.097626 347.043915 293.2883 40.29657 294.099854 60.320312 297.324463 44.034092 306.381775 66.011902 308.120972 2043.141357 308.219147 42.07143 309.124603 413.629761 312.091766 227.468979 313.104187 519.770508 313.143951 95.001808 321.485748 33.520832 323.565338 38.032143 324.091248 29.005434 324.148773 43.227272 324.310455 27.13032 325.962952 94.55114 326.005005 108.405899 326.056763 270.03894 326.12677 236.71196 326.210999 268.041656 326.264099 265.597626 326.31723 383.072845 326.398163 278.757812 326.436493 197.27272 326.51355 218.413788 326.584229 133.222565 326.613556 111.967102 326.695404 77.027779 326.746216 68.889282 326.831635 73.2192 326.882874 75.222824 326.904968 68.003052 326.964905 144.011597 327.013214 93.289284 327.047241 82.368904 327.092041 116.008064 327.149017 33.605 327.189392 65.0 327.213715 146.526642 327.235901 123.5625 327.29538 106.157051 327.340729 159.819214 327.385956 88.695511 327.442871 125.049416 327.522949 74.136108 327.597748 183.227188 327.628326 108.612289 327.68689 50.25 327.795013 56.471153 327.818665 32.25 327.859894 30.347221 327.924225 77.516129 328.035797 244.669479 328.128571 259698.890625 328.680511 167.257141 328.714539 183.069519 328.756531 173.843369 328.830292 347.503845 328.940247 171.448898 328.986298 196.131302 329.026367 125.626984 329.131042 28402.03125 329.207184 1021.921082 329.258575 315.37616 329.32132 130.991943 329.370361 159.105499 329.43158 169.689636 329.470306 133.910202 329.523865 95.750511 329.5513 136.114914 329.579742 77.551018 329.654388 95.291664 329.696045 83.569023 329.768982 71.258224 329.841003 77.94265 329.86972 74.133064 329.926086 94.858765 329.9487 92.394745 329.980743 118.645172 330.025269 123.698097 330.04303 99.663521 330.089294 141.327362 330.138214 75.946968 330.189423 108.224998 330.233856 59.954185 330.268799 50.342812 330.306213 58.705715 330.340851 84.160255 330.432037 59.551723 330.503113 34.400002 330.531586 43.470127 330.580231 57.0625 330.631622 56.063774 330.699402 43.592106 330.800812 37.347221 330.880554 68.905487 330.905457 56.219593 330.978333 42.135868 331.027466 46.402779 331.092255 45.570946 331.108856 31.5 331.31012 66.165321 331.34433 47.78125 331.607086 62.641026 331.769684 50.322369 331.840454 33.721153 331.952423 34.454544 331.992737 37.644737 332.055664 33.387821 332.177765 28.918478 332.328979 39.760418 332.417236 27.053572 332.449127 31.003048 332.519012 31.367647 332.855133 44.27174 333.242523 29.012501 336.204224 62.46154 339.77832 42.285713 344.726807 33.84375 349.821167 28.444445 356.228485 29.06579 358.313904 29.066668 1586.876099 35.57143 END IONS BEGIN IONS PEPMASS=240.033 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV553002 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CS(=O)(=O)CC1=Nc2ccccc2OC1=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004721997 SCANS=2 101.663727 13.125 102.034454 677.052551 102.075233 12.102273 102.110153 23.48077 102.28257 13.006579 102.51844 33.165539 103.48941 20.11574 103.648735 42.002193 103.722328 18.28409 103.803848 30.818182 103.914543 28.032143 103.992638 32.190475 104.049713 6022.23291 104.091942 145.361603 104.106819 120.800003 104.131897 14.125 104.145737 31.680555 104.201996 12.006579 104.224907 39.013889 104.422394 52.848076 104.482735 40.934322 104.525452 44.723213 104.594841 63.308823 104.714012 15.059211 104.770912 14.360294 104.916885 45.017857 105.033943 491.848175 105.057411 3641.76123 105.101494 112.762192 105.116676 46.108109 105.151726 30.006578 105.16317 30.349138 105.293304 16.25 105.467003 38.025002 105.529976 16.25 105.620201 41.058964 106.060501 380.041656 106.092674 35.097828 106.491051 41.719341 107.047043 182.81012 110.338188 29.100807 120.044594 675.594177 120.092979 31.015625 120.524925 42.666668 130.033875 28.205 130.047226 14.005 130.750397 19.285715 131.226196 26.375 131.276337 46.656818 131.296997 52.219593 131.38652 22.005953 131.417923 120.285713 131.458069 48.666668 131.476166 49.375 131.496582 54.112499 131.545242 55.714287 131.587357 59.083332 131.607208 14.0625 131.654831 30.349138 131.693512 69.56514 131.746033 24.532894 131.772583 44.720238 131.803375 52.058823 131.835052 20.322369 132.01712 62.905487 132.044495 50375.519531 132.09375 1360.772949 132.216904 129.375 132.242661 136.259811 132.270493 180.539703 132.291504 158.921204 132.330231 151.784729 132.374756 240.1539 132.412704 65.112305 132.436172 88.101585 132.472046 60.223682 132.515106 163.132812 132.534958 121.462181 132.56424 69.71434 132.599716 66.172874 132.635696 27.881453 132.653412 20.974489 132.678787 89.027435 132.735519 136.333328 132.77771 23.312925 132.796478 37.805 132.849792 125.889709 132.879288 17.651316 132.89743 44.247952 132.960953 36.666668 133.01088 50.281979 133.052124 66012.203125 133.281952 82.626228 133.310074 86.088661 133.342285 177.325394 133.355774 161.866745 133.377594 32.664822 133.394623 58.182472 133.427719 69.825386 133.443268 54.964912 133.484436 145.736847 133.497589 157.116547 133.522186 52.460732 133.541382 52.101673 133.57103 99.170799 133.594696 150.006943 133.659561 144.128571 133.671921 95.629349 133.697296 51.415245 133.710709 23.25 133.735306 21.844999 133.75943 12.125 133.803253 40.010868 133.859589 14.204545 133.9039 45.395161 133.93306 36.25 133.964493 36.30682 133.980377 30.125 134.004578 16.482143 134.055725 2791.394287 134.108109 76.84375 134.121368 62.007141 134.151276 118.17453 134.181793 31.125 134.269165 19.556818 134.375305 24.25 134.389389 37.555557 134.408875 19.004629 134.440598 16.041666 134.562103 62.375 134.87439 36.570652 134.900085 53.002357 135.049469 27.008333 135.077927 31.080128 135.179031 21.003048 135.344101 33.208332 135.416962 22.321428 135.544022 12.875 136.062851 52.583332 136.200241 13.048913 136.309891 16.363636 136.616745 17.889706 137.63324 25.1875 137.993042 49.408333 138.86235 26.75 147.379074 33.048912 148.037933 338.790619 148.075699 174.205002 148.131638 24.852272 148.166519 37.450001 148.252716 17.5625 148.288589 52.142441 148.40271 20.125 148.648621 13.225 149.047226 289.003204 150.05191 54.975807 153.579391 33.336113 158.976013 19.208334 159.182617 20.245001 159.22963 24.571428 159.255051 33.75 159.293945 12.680555 159.354156 21.183823 159.420517 15.666667 159.588882 28.875 159.632034 49.041668 159.82959 22.6875 159.972229 34.55682 159.988541 19.446428 160.039276 8048.334473 160.108597 249.401093 160.136978 148.005814 160.174133 247.367569 160.225616 90.340279 160.261627 167.449463 160.281967 153.044113 160.308411 140.061279 160.330872 97.14286 160.354034 42.135868 160.385178 15.375 160.43367 68.675003 160.457489 181.556488 160.481918 68.603569 160.502487 46.022728 160.530273 76.25 160.54277 57.583332 160.567139 152.692307 160.60817 56.034092 160.628998 84.49128 160.656998 54.11842 160.699722 22.166666 160.743484 45.454544 160.772049 77.909485 160.797562 33.414215 160.827576 27.055555 160.866943 46.875 160.882126 52.719341 160.909012 31.25 160.927063 90.599998 160.952072 65.719337 161.016251 457.781586 161.047241 117786.710938 161.461853 180.628159 161.51149 128.499832 161.532639 109.269455 161.573669 98.401337 161.60437 168.894012 161.615295 142.833038 161.637161 102.643356 161.669952 84.414032 161.695099 89.344559 161.724457 43.44643 161.770554 42.440216 161.79126 81.408783 161.825317 69.396606 161.859634 54.322369 161.919556 43.434631 161.943359 25.923077 161.973297 49.125 162.050674 4459.481934 162.113449 86.333336 162.145935 42.003788 162.165634 38.654411 162.18132 43.414215 162.227188 30.384615 162.262115 49.025002 162.296204 75.1875 162.333069 38.227242 162.354507 21.041666 162.398422 48.027439 162.482407 20.325001 162.50415 12.085714 162.523941 54.686405 162.562576 20.0625 162.616272 51.368904 162.634125 87.519234 162.669037 13.041667 162.744492 14.066176 162.766266 31.148809 162.794907 40.612499 162.811066 24.014706 162.886551 51.00893 162.908737 12.007353 163.033096 27.541666 163.05748 137.059311 163.161652 17.013889 163.201324 28.086538 163.261322 35.0 163.32196 16.245001 163.446823 86.455643 163.486557 27.888889 164.154419 28.003571 164.181259 13.148809 164.297012 40.695652 164.352325 14.471154 164.41301 18.009615 164.430893 22.0 164.482529 23.272728 164.676346 18.148809 165.002701 59.310345 165.686844 13.035714 165.795639 18.480263 165.968903 22.520834 168.847366 49.555557 175.045456 88.629761 176.034576 1161.49585 176.109558 34.120098 176.317764 28.470589 176.423691 33.136364 176.506821 15.027778 176.520691 26.055555 177.036285 110.480766 178.05043 175.298706 178.12822 18.100807 179.475067 78.756149 180.209152 13.2 240.033691 151.38942 240.388245 12.007353 240.58252 19.022728 689.329834 26.450001 1071.804199 17.183823 1284.671509 17.0 1309.543701 17.9 1676.183472 14.444445 END IONS BEGIN IONS PEPMASS=313.136 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV188296 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CNC(=O)C1Cc2ccccc2N1C(=O)Cc3ccc(F)cc3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004721998 SCANS=3 104.828056 22.041666 108.459808 35.005436 108.481636 30.020834 108.628082 62.142857 108.673714 39.072582 108.768837 65.420456 108.801338 30.520834 108.851433 64.001663 109.045197 20799.125 109.087921 776.406921 109.131256 159.664154 109.181793 60.125 109.199303 57.716835 109.216599 44.115742 109.261848 43.08654 109.316139 121.840057 109.328651 103.13636 109.347626 44.961956 109.383659 44.222828 109.394318 34.375 109.418541 25.728449 109.463615 35.185608 109.48381 67.066177 109.535202 28.852272 109.579926 27.556818 109.596581 59.08654 109.618095 49.799999 109.640427 65.014999 109.658539 45.57143 109.69812 40.363636 109.716988 17.183823 109.892159 18.75 110.048134 1043.965088 110.103683 41.097828 110.306374 18.375 110.351608 27.142857 110.396118 39.859695 110.467911 19.242647 110.615669 68.324997 110.666016 33.5625 110.996094 55.08654 115.714828 32.0 116.247124 48.532608 117.058334 28.025 117.096146 39.625 117.166405 20.125 117.228035 19.125 117.355156 23.363636 117.391884 85.819443 117.40564 122.367645 117.445274 175.515182 117.47216 108.035713 117.500046 205.208328 117.549934 204.612503 117.594208 171.309067 117.610207 133.029419 117.646095 128.028564 117.664078 45.0 117.683258 92.598686 117.70488 21.875 117.737015 66.388443 117.78141 32.408333 117.794037 56.640152 117.818161 66.271736 117.844299 136.778564 117.887169 22.5 117.902824 93.125 117.926712 69.009613 117.963539 60.002357 118.015175 173.720032 118.03598 217.975906 118.06559 156444.828125 118.392273 132.632217 118.402634 99.993752 118.435669 143.503036 118.451675 218.228546 118.47448 89.565857 118.518791 106.148842 118.534744 104.449783 118.567101 131.458298 118.579674 126.603142 118.626961 78.252945 118.649208 81.14682 118.702332 81.153679 118.731735 132.548584 118.745995 123.228188 118.769859 78.285378 118.811478 34.011364 118.831116 90.17778 118.852524 68.887718 118.883507 65.475296 118.8955 90.248528 118.918587 21.192982 118.932907 16.125 118.962532 56.041668 118.977814 42.166668 119.028786 65.375 119.068703 7549.042969 119.113289 278.161713 119.154366 136.929001 119.192955 31.804396 119.216423 108.493423 119.245552 37.432789 119.273407 22.726313 119.301483 76.348442 119.327263 67.768616 119.369461 16.922958 119.382126 34.033783 119.403687 111.668358 119.413231 82.541664 119.44091 16.33832 119.459892 33.961994 119.472931 54.840115 119.5084 38.030407 119.548637 61.555771 119.563347 54.0 119.590179 53.432693 119.60881 29.39674 119.670197 29.094696 119.692978 42.333332 119.730934 22.048914 119.86422 22.446428 120.014183 86.090912 120.058533 43.264706 120.092957 32.076923 120.106186 25.375 120.14241 27.529411 120.215889 17.818182 120.426376 17.049999 120.566055 39.002274 120.760956 22.5625 120.822006 18.322369 120.849312 29.041666 120.914894 30.532608 121.829956 17.520834 123.024239 52.223213 125.730621 23.222826 126.657585 17.0 130.064423 259.161865 176.095322 20.942308 176.164963 27.515244 176.197281 21.004999 176.227203 62.633774 176.382446 46.222221 176.400528 31.681452 176.488342 27.428572 176.599121 36.5 177.10228 9454.661133 177.172516 217.020828 177.196701 91.26667 177.223526 71.102272 177.261688 69.141891 177.288666 138.070801 177.337494 46.25 177.377213 32.440216 177.395828 52.120369 177.448364 58.784092 177.543228 23.25 177.577103 32.232143 177.622482 27.036291 177.693268 30.333334 177.715515 103.026314 177.797852 28.208334 177.844101 40.322369 177.877594 16.008333 177.942535 24.048914 178.10556 871.722656 178.160736 18.15 178.253616 19.11574 178.329544 33.111843 178.527802 36.708332 179.774033 16.208334 203.081497 53.284092 211.601852 34.197582 236.084473 237.430801 252.602829 46.882355 252.722946 18.321428 252.850586 16.11574 252.978333 18.480263 253.254318 19.595589 254.097931 2226.772949 254.157227 52.025002 254.262009 26.006578 254.339767 36.002274 254.540955 38.929878 254.607635 50.011906 254.64006 17.086538 255.098892 252.391266 255.780396 17.25 264.085602 58.34631 280.962555 48.023937 282.091644 364.834778 282.361206 53.148811 283.090057 78.81636 283.651337 16.05921 295.121368 124.505737 313.132111 168.191406 313.303772 51.275002 313.389191 40.881096 380.298157 17.083334 448.027039 21.066177 950.766296 17.361111 END IONS BEGIN IONS PEPMASS=547.305 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV690028 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COC1=C(OCCCCOC2=CC=C(C3=NNN=N3)C=C2)C=C(C4=NN(C5CCCCCC5)C(C4(C)C)=O)C=C1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004721999 SCANS=4 104.049408 132.640152 105.069786 155.128204 105.116806 18.03409 105.131157 7.0 106.549026 5.333333 107.047531 65.851418 112.11219 880.139893 112.15448 35.1875 112.393974 67.272728 112.634323 16.148809 115.053162 106.729729 115.099792 5.160714 117.044174 259.002167 117.092697 8.0 118.463219 12.0 118.880096 13.009615 119.034691 86.455643 119.061081 840.242859 119.095596 27.0 119.122238 9.083333 119.183182 45.458332 119.4422 8.0625 119.639938 8.035714 120.043671 54.041668 120.063271 12.041667 121.064545 194.055801 122.058022 79.315788 123.123901 30.071428 123.189568 9.240385 123.256111 17.571428 124.049553 169.828278 124.08432 8.225 124.106392 8.009615 131.085434 86.100807 132.048599 161.370621 132.400711 12.625 132.430908 6.0 132.446747 23.273649 133.099808 29.035715 135.054764 476.928558 138.057175 94.420456 138.107162 5.0 146.165253 9.075 146.197586 9.333333 146.225555 66.065788 146.26622 34.111362 146.291214 10.0625 146.308289 29.013889 146.402237 10.920455 146.459351 46.408783 146.515274 22.118422 146.74205 21.487904 147.05545 9049.149414 147.105423 193.796051 147.144058 73.979652 147.163742 48.32143 147.201752 85.027657 147.230743 42.375 147.261002 67.03125 147.298477 47.041668 147.320221 59.049999 147.361694 45.30682 147.393143 63.036289 147.42569 48.886627 147.452316 55.125 147.476242 34.42857 147.497467 26.681452 147.539627 17.048914 147.552139 22.009615 147.623611 40.032143 147.738556 36.636364 147.776367 32.111362 147.801743 9.240385 147.814865 30.575001 147.860962 40.723213 147.874191 59.704544 147.896027 8.225 148.05954 497.438019 148.088287 966.097961 148.125824 45.25 148.248291 22.125 148.277588 11.571428 148.309723 24.125 148.46843 6.05 148.496185 31.142443 148.576752 23.289286 149.095871 206.03624 149.158981 5.041667 149.366531 15.0 149.68985 23.047619 150.05571 140.321426 150.115067 5.125 159.266296 50.539181 159.332123 20.185606 159.507812 17.0 160.076126 495.011627 160.127945 26.032143 160.462112 18.9 160.983154 20.48077 161.066528 52.148811 161.115601 5.160714 161.340622 67.103813 162.050476 124.532799 162.089844 337.859467 162.125443 23.778847 163.112717 575.875 163.179916 33.004631 163.251038 7.041667 163.393326 27.13032 163.516815 6.446429 163.731445 10.166667 164.108063 93.960228 164.466812 16.1 165.087631 110.240387 172.070465 32.695652 173.98111 6.5 174.065872 134.806458 174.091309 70.370369 174.327866 25.165323 175.063141 272.920013 175.083511 304.045288 175.138992 15.675 175.330414 19.053572 175.37648 17.066668 175.442474 10.8 176.11087 136.475006 176.146713 19.022728 176.165344 6.083333 178.096588 62.569031 178.128494 5.025 178.216354 7.025 179.608047 9.240385 187.084122 158.0 187.936401 68.403351 188.003006 30.428572 188.017593 25.0625 188.060974 62.474056 188.116547 14.285714 188.254395 9.225 188.3302 57.485294 188.363281 22.0 188.456635 25.0 188.695328 16.004032 188.900711 15.532895 188.91571 20.208334 189.102463 14921.899414 189.161163 361.463806 189.194687 102.111298 189.230743 67.086266 189.264923 32.692307 189.283569 28.225 189.318024 55.32143 189.335876 41.964287 189.364044 79.633774 189.378845 105.23558 189.406479 97.222824 189.422394 50.046642 189.464142 8.125 189.482269 16.75 189.518082 27.25 189.567932 25.045 189.590118 26.022728 189.667221 62.785713 189.757889 22.782408 189.802383 21.84091 189.836334 45.612499 189.916885 48.0 189.962662 33.81818 190.026611 26.25 190.046768 33.280174 190.086365 194.280167 190.105682 857.722656 190.165054 21.086538 190.378937 36.764706 190.396179 30.111111 190.453232 12.0 190.692322 30.360294 190.872177 15.694445 191.024399 17.240385 191.077896 45.0 191.20311 33.160713 191.255859 40.00338 191.745346 21.125 192.103638 63.002659 192.185577 19.560184 193.011154 9.0 204.103287 104.133331 207.107712 40.333332 207.121658 32.529411 212.098068 17.520834 214.123688 109.625 214.185013 8.25 215.079514 18.041666 215.324661 18.777779 215.882355 16.066177 215.920135 11.005953 216.091568 77.875 216.129425 9.035714 216.15535 27.200001 217.108994 2271.012207 217.637329 7.5625 217.757431 25.071428 217.856628 27.004311 217.949799 26.35 218.083008 88.006943 218.102737 108.430855 218.13533 12.25 218.227158 12.675 218.76149 20.160715 219.113312 535.191162 219.176575 19.163462 219.193893 10.013889 219.260223 22.625 219.3228 44.18182 219.855942 11.284091 220.112671 113.047104 220.225266 19.349138 222.11412 20.020834 225.282501 6.0 227.107315 33.391129 229.095016 134.017303 232.083664 370.001923 232.136093 13.25 232.164398 9.284091 232.296783 9.0 233.141068 48.723362 233.26828 52.916668 233.532379 8.5625 233.837326 14.694445 234.012314 30.6 234.023865 25.568182 234.635666 9.102273 235.10881 1032.218872 235.174805 23.0625 235.211563 6.011364 235.290909 22.818182 235.33429 27.017857 235.388382 24.337963 235.446381 56.742977 235.489105 34.165539 235.547821 25.328947 235.633255 15.059211 235.681442 17.25 235.916702 36.537792 236.055328 40.020454 237.093307 115.532898 241.133606 43.598404 245.610931 18.003788 245.801788 13.090909 245.902725 15.25 245.964523 5.125 246.156052 69.160004 246.675262 7.102273 247.063873 22.041666 247.107925 2122.01416 247.157166 206.170135 247.203232 68.0 247.232895 20.025 247.300156 18.242647 247.347794 12.25 247.369751 10.125 247.429871 16.022728 247.626465 9.160714 247.79657 19.605 247.966446 34.041668 247.982697 12.05 248.830017 23.875 249.228607 12.375 250.261703 65.0 250.296265 9.125 257.076843 18.053572 257.309418 21.347221 258.948853 23.15 262.318909 69.061317 263.542389 11.125 266.085052 67.047417 268.168884 126.594025 269.177673 60.209908 270.049164 31.802778 274.131897 19.408333 282.615112 11.066176 285.394104 14.027778 287.445068 44.005951 287.684906 8.011364 287.883118 21.375 287.941315 33.142242 288.307434 33.391129 288.389862 20.720238 288.411316 40.880436 288.688934 31.132353 289.155304 4652.55957 289.226227 82.972977 289.273987 14.102273 289.322174 39.025002 289.368073 110.786766 289.434174 33.308674 289.49704 67.595337 289.532196 63.788933 289.578491 27.375 289.648529 100.476692 289.697266 71.358047 289.789459 12.1 289.842377 15.013889 289.907288 20.720238 289.94342 17.071428 290.038208 9.075 290.155182 247.680801 290.206055 59.470589 290.263397 9.142858 290.536102 35.040001 290.619141 38.57143 291.568298 46.515244 296.921753 14.008333 300.096222 70.938889 307.131409 85.662231 308.13974 103.197578 310.141724 220.23877 311.139496 73.007355 311.165283 29.066177 312.136688 53.45153 312.16568 6.017857 313.149628 56.817566 313.353729 15.571428 313.479401 18.242647 315.16803 124.207756 324.135925 116.024391 324.212067 5.160714 324.397888 17.307692 326.15274 58.191036 328.17981 558.257874 328.276215 14.025 328.508759 5.0 329.182068 79.782608 329.347931 13.322369 329.42868 25.333334 329.872803 31.204546 329.916412 5.017857 330.191193 219.727417 330.658508 36.541668 331.201233 370.487823 331.27005 10.125 331.29538 15.045 331.631073 17.005953 332.029358 38.960526 337.504456 16.004999 337.824097 5.0625 338.151215 116.001923 338.195953 10.471154 341.066559 13.375 341.285339 32.390625 342.645874 19.53125 343.205353 325.491364 343.281128 19.405001 343.667969 14.0 343.784973 7.05 343.855011 20.185606 344.197021 5.017857 349.170197 47.482143 349.49704 53.023937 350.684845 6.5 352.185272 135.225006 352.227325 17.148809 352.416412 34.008335 353.153595 275.886597 353.203369 28.680555 353.233765 18.25 353.259674 18.03409 353.45517 12.2 353.985931 18.363636 354.145294 1243.399902 354.20166 176.399994 354.232239 122.440788 354.314117 14.889706 354.352509 16.266304 354.436951 23.390625 354.472137 63.285446 354.524963 10.225 354.629456 13.892858 354.716034 111.640907 354.756378 57.5625 355.186523 30.595589 355.493042 17.568182 355.585236 61.641026 356.05069 7.009615 356.523499 12.111111 363.168701 201.432144 363.534454 78.796684 365.160706 44.0 365.185822 13.225 366.378296 7.0 366.569794 15.008333 367.149597 13.666667 370.231262 82.027779 370.275208 9.333333 377.771118 50.344513 377.824127 15.45 377.89444 66.15625 377.955383 26.6 378.098663 48.0 378.151367 27.014706 378.176178 63.799999 378.313751 24.0 378.442322 16.291666 378.66568 23.083334 378.700012 32.25 378.78009 16.408333 378.886261 16.035715 378.949463 23.482143 379.069946 19.6 379.13974 5.0 379.184662 86.820312 379.289093 35.458332 379.62088 21.487904 379.675079 11.0 379.99823 124.958954 380.048004 14.059211 380.088684 9.075 380.19693 9613.441406 380.346863 107.217781 380.373688 91.009262 380.397552 82.26667 380.434601 76.044014 380.454071 56.044998 380.513336 113.260872 380.551697 155.444763 380.598389 37.204544 380.625977 47.761906 380.687378 31.200001 380.72641 41.455647 380.760895 61.653984 380.825958 25.480263 380.861816 83.387817 380.940674 65.681816 380.982178 11.5625 381.040955 26.0 381.072784 28.032143 381.104034 18.163462 381.200226 1171.396118 381.320648 69.0625 381.392059 32.0 381.418488 60.764832 381.457397 101.778847 381.541534 35.002659 381.667389 23.805 381.9086 19.405001 382.058167 38.041668 382.265594 10.75 382.493347 14.086538 382.747772 20.066177 382.784607 37.28125 382.841034 44.273647 382.90274 18.796053 383.140045 59.06818 383.223877 108.714287 383.835022 9.240385 385.247955 2882.892822 385.332642 46.0 385.397034 28.363636 385.426086 67.702705 385.468719 84.716835 385.51358 26.458334 385.598328 72.285378 385.691101 20.094696 385.72876 7.875 385.841522 11.025 385.882538 59.219513 385.899841 40.39674 385.958282 53.551472 386.026062 11.125 386.074585 21.125 386.245575 169.003967 386.298279 16.125 386.362732 7.5625 386.460571 59.669445 386.643707 31.805 386.750916 9.03125 386.942505 10.006579 387.100403 9.075 387.40448 14.225 387.888428 44.25 390.152252 10.0625 390.873779 36.174999 391.87854 9.0 392.915283 29.148809 393.180267 522.802979 393.235565 58.084461 393.44342 7.009615 394.555237 21.245001 395.191711 110.013557 395.231049 21.0 395.531158 20.020834 396.404602 31.645 397.209167 246.377029 397.290558 13.102273 397.81781 21.333334 400.325592 5.0 400.389923 17.520834 405.283905 53.0 406.171661 166.910126 406.240173 8.013889 406.867065 34.458332 407.064728 86.694305 407.173706 48.666668 408.187317 31.032143 409.890381 14.0 410.200653 16.720238 410.626617 63.635204 416.289429 15.004311 417.063507 7.102273 420.391876 12.008333 420.483551 33.375 420.528229 101.25798 420.569244 65.349487 420.600555 52.408333 420.681854 159.196426 420.744263 63.089287 420.766266 52.003788 420.83551 29.321428 420.860565 53.391304 420.887329 56.054825 420.923492 51.084015 420.957977 13.571428 421.016724 34.094696 421.101624 15.041667 421.16394 59.285713 421.217682 25.444445 421.273468 52.044998 421.346985 14.333333 421.405914 16.408333 421.458649 34.469444 421.47995 26.166666 421.511658 64.561043 421.536041 33.142857 421.566864 30.482143 421.608429 16.360294 421.682678 21.25 421.780121 7.0 421.860077 27.529411 421.980164 22.058823 422.017456 39.793606 422.062378 13.0 422.2005 25.360294 422.282562 38.960526 422.312714 20.674999 422.673676 35.03846 422.747192 56.903225 422.831177 14.360294 422.938354 43.09375 423.155518 110.197838 423.202606 31405.173828 423.399445 58.243332 423.474121 199.01236 423.574341 26.945454 423.633545 108.694443 423.662567 117.19355 423.692047 198.576096 423.730804 175.020462 423.841431 91.361115 423.879944 127.121986 423.96106 57.045456 424.025543 71.606895 424.076782 56.610435 424.109344 192.610367 424.15686 155.918167 424.205383 4255.728516 424.305664 83.550377 424.339752 83.269836 424.407593 122.947662 424.494934 61.060184 424.51886 62.315788 424.58551 36.027439 424.635681 7.211538 424.661896 10.208333 424.686676 32.027779 424.765747 9.25 424.793427 42.063774 424.825439 98.714287 424.908386 14.920455 425.081482 15.471154 425.117126 32.164474 425.184723 25.78125 425.324188 29.055555 425.357056 26.0 425.433258 22.408333 425.497925 86.922752 425.614105 17.5625 425.711731 16.022728 425.934021 15.086538 426.023651 34.266666 426.215057 54.241379 426.322021 19.015625 426.357971 16.266304 426.695679 8.102273 426.831909 29.941177 427.062256 8.041667 428.312775 11.666667 428.82547 9.007353 428.998383 5.0625 429.405609 15.375 432.370056 20.089285 436.099182 26.326923 442.205688 27.458334 448.301147 13.163462 449.623413 34.666668 449.662323 26.013159 449.943146 50.615383 449.968231 17.049999 451.208771 2191.866699 451.289215 42.013889 451.367615 30.532894 451.405212 53.757576 451.456757 9.009615 451.486511 58.011364 451.546814 18.083334 451.642456 6.446429 451.671143 18.003571 451.708099 32.004311 451.848602 36.0 451.892975 24.038794 452.093201 21.25 452.125977 14.875 452.209595 429.007141 452.291901 26.0 452.329559 11.013889 452.69342 64.3629 452.751251 23.003378 452.884521 14.13587 453.638794 5.225 457.330109 7.0 460.216553 14.285714 463.2948 194.066177 463.352325 18.408333 463.870605 18.005953 471.95578 14.285714 476.283173 43.005951 476.315308 12.284091 484.553101 19.339285 488.441925 50.641026 488.472687 14.022727 488.688019 26.11574 490.740936 32.224998 491.291504 1560.218872 491.433075 6.125 491.54538 11.009615 491.799103 8.083333 492.294189 270.004547 492.364624 37.782406 492.965698 13.444445 493.001709 10.5625 502.264435 306.013885 502.364044 6.017857 503.206512 20.0 503.273041 65.760414 503.36261 5.0 503.657959 5.041667 506.80307 9.0625 515.928467 16.071428 516.102356 22.285715 516.182983 79.510246 516.235657 18.595589 516.301636 12.666667 516.371094 24.076923 516.411926 15.571428 516.457397 13.017858 516.586731 17.799999 516.616089 34.066666 516.963928 26.416666 516.988953 16.166666 517.399841 14.595589 517.533875 28.473684 517.674988 10.083333 517.726807 16.4 517.991272 22.163462 518.088623 38.036289 518.292847 35.266304 518.523621 24.132353 519.295593 13262.954102 519.414734 144.370377 519.475098 87.666664 519.538513 85.044014 519.567261 55.969826 519.634277 61.91848 519.686646 144.321426 519.746521 96.673912 519.835632 125.512497 519.924744 57.086956 519.975403 107.574326 520.03363 56.720589 520.062317 53.0 520.126099 62.153847 520.165527 68.136108 520.241638 38.333332 520.299255 2182.152588 520.441223 73.986938 520.483582 29.125 520.563904 22.041666 520.639648 39.816666 520.662781 26.28409 520.696533 13.008333 520.748108 18.142857 520.785522 49.920918 520.8078 50.003571 520.886841 62.041668 520.972412 75.0 521.053833 25.028847 521.095642 16.125 521.146057 16.53125 521.204651 64.007576 521.284119 24.045454 521.347656 30.428572 521.498596 7.102273 521.53833 19.339285 521.64978 52.694229 521.727234 76.446426 521.829529 13.163462 521.911804 7.102273 522.174133 13.027778 523.367798 87.163635 523.932495 17.048914 524.028015 41.321808 543.528076 11.45 543.581665 7.041667 543.814148 35.449074 543.867798 52.215519 543.925354 48.565216 544.006226 40.0625 544.062012 23.111111 544.102478 8.0 544.143066 19.266666 544.239929 23.013889 544.289124 11.041667 544.34552 75.097221 544.47583 8.0 544.705322 24.923077 544.849365 29.721153 544.909058 26.083334 544.950928 25.25 545.236633 7.5625 545.277954 36.058823 545.378235 29.520834 545.499146 30.043478 545.547913 8.0 545.719971 47.603573 545.828308 6.75 546.051819 44.094696 546.783752 14.019231 547.062378 7.5625 547.302368 15232.419922 547.396362 297.445007 547.497253 132.129272 547.581238 117.563354 547.671692 107.340424 547.717896 102.445122 547.752502 56.027439 547.795471 95.720238 547.84552 159.364899 547.901062 120.964508 547.942139 100.625 547.982544 26.375 548.034363 11.0 548.068726 46.5 548.166504 120.444443 548.185181 89.048912 548.241394 90.205002 548.304565 2906.75 548.493652 74.455811 548.541321 109.408333 548.624573 80.070312 548.666443 126.446426 548.762634 24.13587 548.85083 26.086538 548.881897 32.5625 548.942871 5.333333 549.023193 33.066666 549.109131 43.657608 549.272827 10.240385 549.349304 92.001472 549.4151 7.025 549.535217 27.28125 549.597107 35.840908 549.632202 19.361111 550.039673 5.0 550.091492 18.014706 550.140259 29.720589 550.164917 9.086538 550.213928 6.011364 550.311829 6.0 550.630188 9.0 550.744446 33.012501 550.884216 70.005951 551.013916 23.226852 553.02179 25.625 553.425598 21.390625 553.597473 13.075 553.777588 10.0 554.686707 8.086538 554.882507 8.25 557.927856 11.0 563.810547 7.0 606.95813 8.041667 662.540588 5.017857 690.904541 18.008333 782.147522 5.160714 1240.811035 28.107759 END IONS BEGIN IONS PEPMASS=366.117 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688798 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CS(=O)(=O)c1ccccc1C(=O)N(Cc2ccccc2)c3ccccc3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722000 SCANS=5 100.027885 88.977409 104.026543 771.636353 104.067238 35.011906 104.117302 59.5 104.127449 40.007355 105.031784 89.323273 106.628456 27.160715 107.04863 42.551472 109.010132 481.037872 109.028664 745.747925 109.193283 27.112499 109.369385 25.799999 109.512054 28.778847 109.571632 37.529411 110.012779 172.4879 110.036118 254.375 111.039429 231.616028 120.01812 116.488998 121.028061 935.210083 121.071693 30.25 121.128365 24.013889 122.353081 35.016666 124.094795 30.297619 125.00531 166.870132 151.992722 817.224854 152.044495 32.003788 152.161072 59.476696 152.30455 22.009615 152.685303 27.625 152.999329 228.560486 155.011917 38.080128 169.032043 70.280304 177.086838 33.367424 180.23349 37.644737 180.383621 35.375 181.302475 24.375 181.736694 65.021225 181.840881 26.083334 181.876587 72.157051 181.930618 210.266312 181.946701 122.404999 182.001205 293.00766 182.049606 265.564667 182.068329 317.44455 182.115814 243.127106 182.146698 238.760056 182.189758 162.920212 182.242462 146.816666 182.25882 151.875 182.271729 110.25 182.307053 124.408333 182.337234 91.769234 182.390442 120.112656 182.433365 128.081726 182.477142 60.113636 182.519241 90.382812 182.568863 110.046638 182.614059 37.583332 182.639664 21.25 182.666977 73.333336 182.694382 78.008331 182.718719 52.892857 182.789047 67.300003 182.803177 109.706398 182.87944 80.003204 182.914597 34.520832 183.0121 212774.84375 183.415787 261.087616 183.446091 203.560287 183.464279 288.74765 183.518463 283.10614 183.551834 182.831345 183.575439 98.966988 183.610779 95.931633 183.639633 81.194679 183.670731 183.791199 183.730743 118.418304 183.779938 92.135803 183.799637 106.540047 183.840012 158.544479 183.88855 127.14048 183.938782 92.150864 183.978012 158.1129 184.014786 9463.759766 184.071884 348.449677 184.102768 187.506317 184.135574 157.33934 184.168594 123.29174 184.208191 60.029091 184.230301 47.549999 184.259262 53.072414 184.293564 94.845619 184.310608 35.244091 184.350479 37.534885 184.402725 63.368431 184.431213 103.178375 184.478851 43.083332 184.513611 64.186729 184.551819 57.120098 184.567566 47.675198 184.59169 71.136688 184.627029 60.611446 184.688843 35.037766 184.735825 45.002552 184.783356 95.001984 184.848221 59.168571 184.880753 53.575001 184.911072 76.044014 184.939926 55.25 185.003326 93.763885 185.047775 22.711376 185.064819 22.132689 185.132584 70.485291 185.184753 62.889706 185.334518 46.645 185.454865 41.100609 185.469467 30.004032 185.626801 23.005953 185.693863 31.25 185.715942 29.721153 186.052368 35.487904 186.408737 26.008333 186.470428 30.045 186.522964 22.692308 186.93869 50.637196 186.983932 33.05682 188.17749 35.75 188.825089 31.0 190.42981 54.23148 193.53302 26.532894 203.174118 34.224998 258.055206 66.195312 259.059601 148.81012 268.109894 46.431122 269.117279 145.230423 307.250183 55.021225 348.107849 494.627441 348.315002 22.020834 348.825134 40.138512 348.903259 64.0 END IONS BEGIN IONS PEPMASS=354.132 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688756 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCSCC3)c(F)c2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722001 SCANS=6 101.028122 41.440475 102.037575 74.209999 102.684258 16.568182 102.941399 8.45 105.04464 84.445 105.065132 9.875 109.032196 107.002449 109.077003 14.13587 110.005348 83.14286 110.030136 13.035714 110.052361 246.55661 110.085823 24.03125 112.050972 15.266304 116.071175 426.617523 116.112228 26.363636 116.131012 16.125 116.601517 16.53125 117.157104 39.130436 118.052437 260.000488 118.074257 86.64286 118.098701 23.471153 121.042755 28.148809 122.039368 206.293015 123.046173 236.001663 123.100861 49.03846 123.982452 18.0625 124.017769 61.112656 124.053139 289.790924 124.101456 8.333333 130.064636 155.367432 130.106064 7.5625 131.061661 215.115387 131.097015 13.148809 131.116806 6.083333 132.069565 101.028572 132.113358 9.333333 132.595795 18.225 133.076447 340.440002 133.108292 33.011364 134.004318 86.13636 135.053802 220.125 135.090759 20.025 135.352936 12.471154 136.018738 83.476692 136.055969 904.756592 136.106659 25.640152 137.06041 1101.099609 137.111633 35.685974 137.291733 70.689026 137.315414 39.002777 137.344879 18.160715 138.055557 109.122665 138.070435 446.197662 138.127792 16.03125 138.311844 23.005434 139.06691 173.0336 139.098526 26.003204 139.398209 11.008333 142.06076 63.925632 143.059418 133.000931 144.079315 128.900864 144.103485 20.111111 145.075897 237.489807 145.109528 15.25 145.127563 15.160714 147.045547 106.901314 147.060577 160.776321 147.087891 126.241379 147.12204 14.05 147.734253 10.006579 148.057098 1854.717163 148.141235 36.520832 148.174438 13.225 148.266464 35.44643 148.280243 17.076923 148.326843 19.083334 148.453171 18.408333 148.486832 7.446429 148.691452 16.266304 149.062607 1829.588623 149.11554 47.450001 149.171738 9.556818 149.230652 15.408334 149.269608 46.390625 149.286774 18.125 150.053818 87.719116 150.072891 117.781776 150.29509 28.458334 150.444366 18.0 150.478775 7.347222 150.512558 26.521551 151.065872 2698.063721 151.118469 59.041668 151.196289 24.006578 151.466843 25.785715 151.497299 29.388889 151.560165 14.090909 151.585739 15.625 151.609009 16.125 151.69281 27.1875 151.735809 11.0 152.073288 1170.848633 152.126343 56.015625 152.190399 23.016666 152.360413 42.125 152.434708 8.25 153.080383 849.577637 153.349136 27.76923 153.674347 15.694445 154.007629 128.139908 154.068344 82.224998 154.106262 14.322369 155.007736 269.115417 155.074707 21.918478 155.539093 11.208333 156.067719 286.938477 156.116989 7.025 156.282211 25.066177 157.024414 184.009521 157.048294 22.004629 157.07988 132.165329 157.122421 8.011364 158.372238 18.035715 159.091797 51.322369 160.057953 208.1315 160.124084 12.1 161.058441 43.084015 161.099121 16.1875 162.070801 290.512207 162.111099 38.881096 162.155243 7.041667 163.031158 147.346237 163.066574 3807.891357 163.1689 74.080132 163.202423 7.011364 163.322464 9.013889 163.431747 22.408333 163.49144 15.027778 163.518677 23.23077 163.594193 33.799999 163.629684 23.142857 163.733765 6.05 163.898712 6.75 164.041718 162.789627 164.067993 389.709381 164.082947 243.797104 164.148636 38.242645 164.42247 14.006579 164.471222 6.0 165.0495 195.120407 165.082092 1570.69812 165.132797 49.149391 165.168121 32.349136 165.262512 27.025 165.581299 9.333333 165.650284 14.008333 165.763489 16.007353 165.862259 20.942308 166.01033 102.587402 166.084549 25.961956 166.175827 23.013889 167.101379 56.934322 168.030304 169.191177 168.094086 6.625 168.249695 24.222221 168.475418 42.215427 168.606247 12.240385 168.904861 27.191177 169.001678 68.51059 169.035553 3173.354004 169.075668 1111.927368 169.128693 39.720238 169.158173 29.375 169.207626 37.541668 169.266571 45.148148 169.36615 13.125 169.388031 53.400002 169.493103 36.367645 169.821762 29.041666 170.039932 137.011368 170.084656 778.723633 170.215683 14.083333 170.336441 17.083334 170.441116 13.444445 170.642319 24.083334 171.039597 34.595589 171.091629 1034.1604 171.145599 34.080128 171.573761 8.0625 171.601028 26.3125 171.637939 20.918478 171.733337 53.613636 171.990753 37.889286 172.096436 166.042252 172.308151 30.612499 172.481735 13.005 173.062241 57.044998 173.217499 27.844999 173.243973 35.0 173.639526 16.408333 174.065094 266.125 174.104553 158.938522 174.130493 31.004032 174.158005 14.446428 174.24527 28.289286 174.824387 14.4 175.032684 367.121643 175.057877 95.61731 175.178848 20.782408 176.073334 257.59314 176.128128 11.017858 176.230179 17.036291 176.249283 9.347222 176.313324 26.080128 176.580963 13.017858 176.598587 19.225 176.654831 8.083333 176.701569 33.055557 176.913528 57.583332 177.025772 71.264709 177.047897 210.96463 177.082703 7141.963379 177.138351 214.131577 177.178986 63.578949 177.229279 14.086538 177.267929 89.454544 177.321274 32.875 177.332825 14.163462 177.382034 16.025 177.414459 13.148809 177.438797 7.446429 177.491394 11.183824 177.520309 24.360294 177.570114 29.440218 177.595978 22.102272 177.64856 8.5 177.71579 19.013889 177.808563 15.045 177.87352 31.011906 178.08606 340.414948 178.161392 36.185608 178.22171 17.307692 178.500443 9.102273 178.667816 19.0 178.752182 38.0 178.784088 9.086538 178.993484 8.086538 179.06424 537.070801 179.098282 318.017273 179.137909 59.037037 179.199387 46.083332 179.210831 35.400002 180.092209 524.551697 180.14772 20.163462 180.234055 18.360294 180.822678 6.05 181.072418 174.767441 181.127014 15.625 181.164337 6.125 181.273834 76.333336 181.300156 7.102273 181.951874 10.011364 181.980148 12.102273 182.026047 39.363636 182.130234 44.077587 182.191467 34.458332 182.256027 23.333334 182.332489 18.918478 182.379745 32.894737 182.974182 63.555557 183.039932 5966.933594 183.09668 167.288269 183.114838 91.14959 183.17868 45.360001 183.220108 9.125 183.267273 18.208334 183.308868 15.102273 183.376389 52.014706 183.44455 72.005951 183.475586 39.471153 183.507004 9.225 183.542023 61.57143 183.557983 16.625 183.756989 46.845001 183.932892 32.115566 184.046082 2697.556885 184.102936 58.035713 184.116852 52.004032 184.135818 14.148809 184.178101 19.125 184.246429 42.44643 184.277893 41.884617 184.393417 39.520832 184.59166 25.0 184.736694 25.408333 184.830444 25.603571 185.053894 901.955261 185.275299 8.086538 185.299347 11.284091 185.469513 27.063776 185.608093 7.5625 186.305603 43.67857 186.670135 9.0 186.690994 17.654411 187.031296 35.125 187.068253 263.1633 187.135101 13.556818 187.483826 17.520834 187.708954 7.5625 188.038971 60.248077 188.133636 43.402779 188.56543 6.125 188.797882 36.125 188.831039 6.0 189.082077 2569.612549 189.122498 136.024994 189.139862 71.905823 189.203674 24.321428 189.236115 10.086538 189.258789 24.337963 189.307953 21.728449 189.374939 7.2 189.427887 22.041666 189.475479 11.007353 189.729401 39.598404 190.05217 80.705246 190.091782 491.348633 190.180084 34.173912 190.214523 99.322578 190.247223 71.296051 190.264221 16.013889 190.282608 14.041667 190.332031 12.041667 190.621857 14.086538 190.727417 38.398586 191.063858 1313.591919 191.09816 6073.290039 191.156052 154.681824 191.204407 60.375 191.232147 54.007576 191.299591 16.005953 191.314957 22.9 191.352524 22.022728 191.393829 16.625 191.439362 34.100609 191.467316 18.0625 191.496887 9.0 191.558289 35.81818 191.587845 29.363636 191.641998 33.090908 191.675385 37.041668 191.70433 7.025 191.771744 21.75 191.856033 36.25 192.068314 146.481339 192.101654 732.805054 192.156799 22.035715 192.193466 35.408333 192.289658 30.571428 192.537399 21.017857 192.625122 37.013157 192.798508 6.025 192.912582 17.75 193.009186 29.5 193.254089 46.025002 193.376419 6.125 193.461319 68.037651 193.495224 7.0 193.979462 16.041666 194.027908 6.0 194.106247 576.047119 194.168472 16.0 194.45459 15.022727 194.558334 15.408334 194.948318 11.571428 194.993469 6.017857 195.042175 1070.730591 195.096954 186.853195 195.137634 60.793606 195.378632 20.28409 195.551468 13.163462 195.699005 31.266304 196.010117 9.008333 196.048126 32.111111 196.106873 14.333333 196.137436 12.675 196.219711 95.767334 196.248856 16.111111 196.37558 29.003048 196.4133 25.28409 196.497574 14.532895 196.555283 45.842106 196.692596 9.007353 197.064255 4882.887207 197.132919 132.121994 197.180817 12.086538 197.205322 10.0 197.229996 14.321428 197.249222 10.8 197.278381 27.681452 197.332016 23.1875 197.387527 19.6 197.41124 14.2 197.522705 74.135002 197.573563 13.041667 197.611389 34.521553 197.65007 23.226852 197.724487 12.666667 197.777191 16.075001 197.914276 9.03125 197.983704 11.778846 198.057739 438.074615 198.076172 466.39682 198.119949 17.041666 198.170242 46.011906 198.222748 16.03125 198.278732 83.953491 198.345215 16.076923 199.021927 21.306818 199.203583 19.266304 199.81781 28.583334 200.309891 25.026163 200.574768 8.013889 201.021103 202.224518 201.072891 15.075 201.230972 9.0 201.360031 15.266304 201.845398 51.680557 201.860107 39.200001 201.903427 18.007353 202.034454 7.5 202.084534 21.025 202.135849 28.336111 202.184265 19.111841 202.205017 19.111111 202.245377 24.0625 202.329086 39.859695 202.384262 6.446429 202.497849 21.333334 202.671005 15.0 202.799179 16.041666 203.038895 120.349205 203.064316 9305.875 203.123901 210.013535 203.170029 44.224998 203.202728 105.130432 203.234207 42.805 203.265152 43.4375 203.283661 69.083336 203.318176 12.446428 203.336075 62.041668 203.358566 17.025 203.388336 93.224998 203.436569 16.482143 203.458633 24.004311 203.500427 31.111111 203.518387 13.013889 203.604309 10.066176 203.695343 9.333333 203.731079 29.520834 203.746552 13.005953 203.836349 11.2 204.065536 899.164368 204.123581 24.083334 204.183792 30.612499 204.237976 13.444445 204.257782 25.125 204.390137 51.625 204.880341 13.164474 205.087952 20.008333 205.211151 11.075 206.045151 303.049988 206.58287 59.150002 206.877045 31.142443 207.092407 85.003204 207.11731 18.027779 207.387756 11.0 208.045486 93.516129 208.125015 401.542603 208.185471 9.008333 208.230301 13.225 209.054688 698.837524 209.106201 81.639999 209.142609 8.0625 209.19072 44.235294 209.275818 33.002777 209.472137 48.817566 209.720947 17.285715 209.802139 20.222826 209.875015 32.680557 209.885223 32.069443 209.970963 21.560184 210.056625 31.125 210.085785 18.78125 210.127228 14.4 210.273209 35.344513 210.321289 58.047619 210.339844 12.041667 210.423004 13.920455 210.859436 21.657608 210.95137 9.0 211.036346 58.125 211.070786 10751.791016 211.134933 291.590149 211.187515 49.09 211.208466 25.041666 211.245544 62.003571 211.272858 32.404999 211.322861 53.367424 211.350708 41.444443 211.365921 71.156693 211.415588 42.211208 211.465744 16.083334 211.497986 29.083334 211.557678 30.75 211.573593 21.347221 211.62944 14.05 211.706818 26.720238 211.734131 15.208333 211.759277 27.066668 211.779526 16.0 211.855469 37.040001 211.870667 42.041668 211.941483 22.041666 212.027679 17.361111 212.077744 2877.995117 212.171021 63.102272 212.210373 7.125 212.256851 14.008333 212.347046 55.010868 212.442184 19.0 212.465744 33.400002 212.66153 66.0 212.748016 11.284091 212.769196 25.5 212.849121 21.032143 212.920197 23.011364 213.086014 1271.1521 213.145432 38.6875 213.168686 19.009615 213.204559 30.002274 213.234039 58.644737 213.555817 37.599998 213.900238 56.5 214.09166 236.125 214.161743 6.225 214.670059 26.25 214.945282 34.30682 215.060516 66.125 217.045105 131.625 217.077118 102.728447 217.129196 6.013889 218.064987 77.119118 218.26326 68.836006 218.957657 8.086538 219.095383 150.340912 219.730515 19.005953 220.088226 537.687073 220.138153 14.444445 220.168762 6.125 220.189728 14.00463 220.551239 24.038794 220.793579 28.225 220.96994 22.058823 221.059662 1002.460266 221.110229 254.570953 221.218201 19.520834 221.233765 12.006579 221.301682 17.240385 221.394211 40.833332 221.543488 30.375 221.73143 23.049999 221.762573 36.08654 221.824448 41.564026 221.870468 22.066177 221.90303 26.111841 221.930084 50.764706 221.948425 44.002907 221.979523 24.5 222.031708 38.680557 222.104904 5414.105957 222.16983 174.057144 222.208603 60.967106 222.269485 66.046638 222.310059 39.391129 222.330475 53.020832 222.384003 30.246952 222.475479 29.326923 222.508469 50.115566 222.529297 21.0 222.576187 21.291666 222.601471 77.842102 222.705765 14.009615 222.716171 32.021225 222.778473 6.0 222.825211 6.0 222.873672 47.165699 223.040344 259.226257 223.070541 16089.251953 223.178772 148.213028 223.235107 79.671295 223.267029 39.142441 223.295593 97.115387 223.309372 78.215424 223.356339 146.801666 223.373093 109.066177 223.403809 83.662231 223.441833 111.939514 223.516144 13.595589 223.563248 47.137932 223.59404 47.3125 223.627533 36.0 223.66481 34.404999 223.698959 101.052635 223.726288 52.455647 223.757919 41.020832 223.779266 43.272728 223.812973 20.204546 223.84552 50.714287 223.871872 71.315788 223.889542 72.114288 223.921738 70.206635 223.943497 22.266304 223.996231 35.111843 224.074585 2200.0 224.137512 64.025002 224.156799 28.008333 224.187943 18.520834 224.234497 11.041667 224.302521 16.225 224.379898 52.515244 224.40152 21.03409 224.479691 26.289286 224.527512 31.142857 224.558212 51.142441 224.64624 17.657608 224.818604 14.00463 224.938629 12.0 224.996017 8.008333 225.045731 71.263161 225.086365 4661.352051 225.16362 71.204544 225.193924 42.570946 225.317032 88.222404 225.348892 25.720238 225.377121 39.046642 225.454849 12.025 225.570419 23.094696 225.607773 20.204546 225.843018 62.5625 225.904938 9.007353 226.086899 228.211212 226.277145 33.875 226.60495 23.025 227.485718 29.625 227.65593 8.05 228.014648 18.240385 228.160019 29.125 228.300293 9.025 229.044373 2284.220703 229.114349 42.805 229.146988 11.666667 229.19017 61.046642 229.22171 6.011364 229.270737 35.841217 229.309662 30.280172 229.32872 20.450001 229.402161 29.333334 229.426849 14.5 229.479904 15.4 229.664734 18.041666 229.73819 37.511364 229.795822 17.111841 229.97554 8.166667 230.126511 160.153122 230.299393 10.471154 230.360825 7.013889 230.411514 46.6875 231.096024 873.039551 231.169418 22.03409 231.433975 16.11574 231.492188 9.007353 231.762222 9.035714 231.831085 13.148809 232.212631 6.0625 232.253723 14.0 233.07756 25.259615 233.396423 33.964287 233.428223 16.111111 233.901672 31.721153 234.070618 464.349365 234.114349 51.010868 234.149796 13.041667 234.178299 13.006579 234.705643 7.0625 234.849579 56.0 234.897568 9.008333 235.085785 393.613434 235.16423 6.0 236.077148 191.890427 236.121796 650.843079 236.157806 64.010872 236.192352 7.75 236.671112 12.005435 236.874725 29.416666 237.009735 20.28409 237.082611 163.904312 237.136993 36.259617 237.467758 30.694445 237.496048 8.035714 238.070602 123.07547 238.100082 1487.368164 238.187393 14.006579 238.284836 10.066176 238.332443 22.125 238.419113 10.920455 238.488953 11.041667 238.511444 16.571428 238.739395 36.375 238.862488 13.25 238.945831 11.035714 239.060745 147.232147 239.101364 747.876282 239.157181 23.102272 239.178558 14.125 239.300903 19.045 239.414185 86.008331 239.452545 32.400002 239.532379 25.210526 239.909424 20.071428 239.979614 8.166667 240.099838 699.086548 240.159927 82.239998 240.245209 32.796051 240.286774 29.0 240.543518 17.799999 241.043884 246.833328 244.451736 39.510418 245.208771 32.090908 246.069244 315.975006 246.135376 28.149391 246.157288 81.005211 246.419281 36.173912 246.605148 18.75 247.233566 17.657608 247.501694 26.006578 247.627686 15.059211 248.118439 99.965515 248.62001 26.035715 248.89949 27.487904 249.052032 304.320526 249.127197 260.674591 249.265274 38.24662 249.411377 57.852566 249.575989 17.13587 249.62323 8.035714 249.710526 34.041668 249.762878 18.0 249.829514 17.556818 249.876572 45.326614 249.943329 19.003788 249.987442 53.864285 250.09964 1356.947998 250.130005 368.07843 250.209244 29.036291 250.469498 42.805 250.526688 28.259615 250.609283 15.004311 250.66214 22.041666 250.691437 53.490002 250.769836 25.446428 250.943115 47.882355 250.982758 22.0 251.061188 24.025 251.101898 11877.207031 251.167175 373.006287 251.209641 60.5 251.251526 39.694443 251.290955 69.512497 251.318512 107.152435 251.362732 80.889282 251.404556 152.114288 251.453156 28.125 251.504364 51.666668 251.562988 32.210526 251.629196 6.013889 251.66391 16.450001 251.679962 55.206898 251.733383 13.471154 251.772186 27.605 251.817245 51.592594 251.877899 47.040092 251.905716 19.28125 251.935577 12.125 252.020126 26.020834 252.114151 8349.929688 252.181564 225.111267 252.231079 71.002052 252.264709 143.5 252.340057 46.224998 252.413467 65.013885 252.441086 18.0 252.493774 45.76923 252.518356 48.058823 252.565918 54.008335 252.594025 35.454544 252.65947 36.25 252.673416 29.048914 252.76741 58.008064 252.913788 25.076923 252.972015 24.13587 252.993652 19.532894 253.044357 158.043472 253.117798 1617.170898 253.182281 43.004311 253.255463 64.493851 253.276657 32.150002 253.304703 12.0625 253.387192 37.119186 253.459534 6.125 253.508484 35.521553 253.647522 11.0 253.841492 27.003378 253.918152 10.25 254.07373 71.375 254.096008 43.197582 254.358307 36.260418 254.417221 28.020834 254.484863 10.875 254.71489 15.680555 254.810486 15.322369 255.054657 15.8 255.094971 144.117645 255.377823 17.5 255.440338 20.125 255.492462 55.047619 255.63504 16.568182 255.696915 25.086538 255.730515 33.111488 255.902039 19.0 256.054626 190.960144 256.150421 30.520161 256.675812 29.1 256.89917 40.284092 257.075745 4934.183594 257.216858 16.208334 257.256378 22.969828 257.295166 9.125 257.386475 50.521553 257.451538 46.088768 257.526031 15.225 257.56842 17.142857 257.835266 47.894737 257.879974 8.680555 257.926239 22.003048 258.078278 731.704895 258.157104 55.086956 258.258759 18.75 258.438629 12.041667 259.111908 9.284091 259.165741 65.640625 259.440338 19.777779 260.665619 6.017857 262.071777 74.049606 262.101074 808.326416 262.285797 18.13587 262.53186 61.083332 263.001892 16.568182 263.101837 228.290894 263.588898 37.471153 263.942078 32.720589 264.083527 698.039001 264.13855 51.185608 264.410034 12.675 264.454529 9.556818 264.622925 47.260418 264.838654 9.142858 265.079224 94.587265 265.098511 143.612289 265.16629 7.160714 265.262329 15.083333 265.313385 11.778846 265.405121 33.3125 265.427795 50.58604 265.472443 50.29657 266.005035 23.408333 266.093903 1549.397339 266.165161 44.003204 266.208435 26.892857 266.238831 8.017858 266.268494 22.321428 266.292847 8.75 266.375183 6.125 266.5578 21.333334 266.665192 42.612499 267.061249 928.469177 267.133301 29.086538 267.196289 40.315216 267.280609 42.25 267.330994 11.778846 267.631287 6.025 267.768097 37.375 268.126038 221.782257 268.629425 17.111841 269.069672 105.779663 269.132721 86.841217 269.208496 10.920455 269.529877 27.008333 272.095673 87.066666 272.146576 8.041667 272.353241 14.4 277.079163 68.520164 277.46756 9.009615 280.111542 687.745239 280.173492 14.5625 280.712708 7.05 280.784241 22.571428 281.098053 96.201668 281.112244 84.960526 281.202332 20.009615 281.36087 7.375 281.453461 52.30616 281.529327 17.0 281.844635 6.013889 282.106293 509.951447 282.212952 42.007576 282.241943 9.142858 282.271637 15.102273 282.313354 23.035715 282.34906 36.027779 282.408844 17.163462 282.440582 61.142605 282.465302 41.119186 282.510864 45.011364 282.53891 63.816666 282.575134 13.360294 282.657043 37.490002 282.724854 89.408333 282.756866 28.017857 282.867981 17.657608 282.98291 52.845001 283.020721 51.349491 283.093933 53.36842 283.346497 18.0 283.435516 48.371212 283.517883 52.862068 283.674561 8.041667 283.728424 36.0 283.892059 157.371948 283.931763 36.027779 284.087708 21875.716797 284.15918 643.592224 284.226501 88.072578 284.255493 121.375 284.292908 76.28125 284.326538 57.55682 284.364685 119.864288 284.393799 169.160721 284.438202 98.001709 284.464355 127.26667 284.490295 60.453705 284.528564 53.320122 284.579224 33.375 284.66394 76.001984 284.696869 96.698273 284.735657 26.25 284.762177 30.226852 284.803894 112.564026 284.86145 24.160715 284.931641 44.015625 284.977997 13.075 284.996521 57.666668 285.036713 11.035714 285.090576 2640.886719 285.248199 14.090909 285.26712 33.347221 285.302429 38.265625 285.330566 27.226852 285.377502 10.125 285.41275 10.041667 285.42865 19.375 285.471771 12.321428 285.503784 84.001472 285.756989 17.9 285.87146 62.81818 285.906677 25.004629 285.960236 15.102273 286.019257 68.938293 286.075012 239.384064 286.136292 24.211206 286.261505 19.480263 286.794312 13.892858 289.500275 14.025 291.819885 49.090908 292.114502 53.6875 292.277161 16.568182 292.462158 30.09091 293.116455 17.038794 293.391937 26.796053 293.700439 20.036291 293.938995 25.089285 294.126068 1870.452026 294.196838 47.289288 294.221558 19.333334 294.416138 6.083333 294.446655 42.142242 294.486298 20.405001 294.511871 11.035714 295.0914 1146.164917 295.126465 453.737427 295.186829 39.041668 295.243103 19.654411 295.414062 12.022727 295.508911 43.157051 295.539459 42.00658 295.922394 26.6 295.970428 37.049999 296.066376 9.375 296.141022 180.901321 298.064178 12.892858 303.871918 50.669445 306.997559 24.066668 307.500214 17.160715 308.082581 214.569626 308.122284 219.824997 308.61673 46.565216 308.650177 10.8 308.898865 9.0 309.021149 17.5 309.081268 7.347222 309.590179 27.026163 310.06781 18.020834 310.09845 10.125 310.139465 1192.669312 310.207092 167.535004 310.242554 112.185349 310.269287 42.173077 310.318787 145.504776 310.345428 167.072037 310.374542 100.070312 310.433502 49.185608 310.485809 59.089287 310.53537 70.107452 310.587891 22.657608 310.643921 40.045456 310.705444 53.153847 310.742126 31.100609 310.772827 48.045456 310.797119 56.054825 310.851593 42.125 310.907654 47.0 310.944824 63.966953 311.091156 61.094696 311.109009 66.240387 311.141083 138.045364 311.159119 89.009613 311.203949 7.625 311.281952 20.0 311.317322 55.959999 311.368866 10.666667 311.404755 66.001808 311.45993 33.01923 311.513245 23.520834 311.588623 10.017858 311.613495 21.03409 311.64917 49.322369 311.756104 29.200001 311.773193 13.075 311.837769 26.541666 311.988953 10.075 312.119843 56402.609375 312.195251 2346.207031 312.432007 83.25 312.474976 172.280518 312.493835 77.517548 312.534027 135.949966 312.596893 138.044662 312.616943 165.084122 312.687195 204.260162 312.743835 95.875 312.792603 27.979053 312.829315 96.827774 312.861572 37.825001 312.891846 80.814812 312.955841 125.74231 313.004272 61.09399 313.041077 47.299805 313.121796 6731.182617 313.193634 193.220108 313.221527 82.306305 313.256104 53.002659 313.34552 107.025002 313.411652 55.36842 313.443512 124.6791 313.489105 57.076218 313.544098 89.545456 313.573639 61.554012 313.612762 57.356617 313.627411 42.326923 313.684418 16.460295 313.698944 15.053572 313.730713 71.336113 313.766632 33.080734 313.811768 73.384613 313.84552 68.515244 313.878906 6.333333 313.92926 16.285715 313.997742 18.480263 314.03714 23.480263 314.074646 49.135868 314.104675 178.521347 314.173523 44.764832 314.241333 13.1 314.29126 50.025002 314.358521 23.125 314.407867 6.013889 314.506561 11.027778 314.555939 7.0 314.6427 7.347222 314.67334 29.640152 314.765228 28.15 314.850433 12.25 314.907745 25.003048 315.303131 28.125 315.377258 18.009615 315.433319 12.571428 315.747131 9.556818 316.019958 8.041667 316.081207 32.148811 316.125122 36.346153 316.644928 34.285378 317.202332 6.0 317.98938 13.05 318.697662 25.165323 324.174835 11.45 324.311462 8.0 326.091919 142.324463 326.144012 15.321428 328.687927 20.360294 336.113922 112.164474 347.655975 14.008333 350.892761 26.625 351.864563 76.408783 351.902283 72.017311 351.922089 103.089287 351.972626 74.592102 352.030548 46.102272 352.085052 15.017858 352.110962 185.243927 352.160553 62.032143 352.193604 34.840908 352.215729 18.027779 352.249695 51.284092 352.289948 84.120094 352.362701 52.692307 352.422028 44.625 352.578369 29.571428 352.712463 39.432144 352.750641 28.440218 352.857574 37.003788 352.902832 11.083333 352.934235 36.387821 353.058319 23.405001 353.116028 127.324326 353.192139 12.041667 353.284271 44.785713 353.463898 19.266304 353.522766 6.05 353.556061 32.191177 353.596802 50.160713 353.688751 20.25 353.825256 27.222826 353.873199 28.901316 353.928711 19.568182 353.981445 13.225 354.027283 62.845001 354.077972 254.007523 354.130341 47209.4375 354.208893 1997.497192 354.380432 98.074432 354.412842 94.219948 354.505371 328.100189 354.548187 173.837372 354.573151 168.376282 354.651489 112.68602 354.705841 60.217461 354.755402 103.446426 354.792877 92.762962 354.829041 63.265839 354.868988 90.539131 354.920685 38.94643 354.965759 28.160715 355.031616 70.832657 355.063843 95.480721 355.132446 5725.764648 355.256287 90.224998 355.374847 156.703949 355.437927 133.0 355.516754 96.01136 355.600311 79.36364 355.650269 40.360294 355.710907 11.025 355.753448 19.0 355.78949 23.125 355.81546 14.408334 355.858887 18.440218 355.883148 54.384617 355.929779 40.07143 355.966644 77.23214 355.986572 27.004999 356.058472 35.008335 356.087646 67.125 356.123047 107.046875 356.157898 12.0625 356.224609 23.111841 356.262268 25.084459 356.307434 13.0625 356.332214 24.605 356.360321 32.68145 356.445282 25.086538 356.512024 6.25 356.55127 7.0 356.814087 8.0 356.853882 56.476696 356.894745 12.5 356.917511 62.222828 357.067139 11.25 357.291962 23.020834 357.353149 12.25 357.636414 16.013889 357.694427 12.025 357.984772 10.035714 358.059509 26.326923 358.267944 8.2 358.419647 37.662235 358.972809 9.007353 359.256317 17.307692 359.487274 14.041667 359.747711 10.625 360.450958 41.125 361.040253 30.337963 361.389343 6.0 369.00824 6.0 369.797668 14.595589 902.687622 17.694445 1218.289062 6.05 1309.049927 11.778846 1344.273193 13.048913 END IONS BEGIN IONS PEPMASS=333.125 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV676539 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=O=C(NCCc1c[nH]c2ccccc12)C3=Cc4ccccc4OC3=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722002 SCANS=7 115.054718 162.556488 115.085381 10.5 115.098549 8.008333 116.316521 15.125 117.071312 740.033264 117.122177 26.09091 117.149086 9.075 117.243034 23.164474 118.07106 39.200001 118.192078 35.799999 118.474495 12.1 118.680923 20.045 127.055527 368.789459 127.088905 24.005953 128.052292 50.285713 132.07988 139.920914 141.031036 18.777779 142.064606 147.68161 142.251419 12.041667 142.329529 9.125 142.735443 27.225 143.072998 393.095245 143.155334 38.778847 143.191193 45.39674 143.241867 26.53125 143.261078 13.5 143.311356 67.422417 143.344803 60.44643 143.360748 78.006577 143.390045 56.155769 143.414124 97.18367 143.442612 68.223686 143.468369 39.720238 143.50116 56.642857 143.524307 92.166046 143.565018 38.551723 143.585861 20.03409 143.660904 28.235466 143.690308 33.025002 143.763336 150.001068 143.774384 93.695656 143.819412 14.0 143.827866 12.5 143.882065 11.408334 143.9133 24.125 143.944595 38.25 144.047638 254.334595 144.081345 53767.835938 144.2966 167.469452 144.34137 163.592697 144.395691 120.426155 144.428604 125.904358 144.444183 78.725937 144.462936 124.426056 144.493652 107.777779 144.522034 89.337555 144.545715 100.841553 144.559052 27.011364 144.60434 50.133335 144.625534 53.135868 144.671783 19.266666 144.701111 17.321428 144.726425 41.0 144.781326 33.894737 144.805313 37.852272 144.825455 34.923077 144.859848 40.005951 144.872482 30.204546 144.897827 21.004999 144.931335 17.204546 144.948761 47.281979 145.004272 16.666666 145.022202 9.5625 145.083618 3506.09082 145.134552 110.125 145.16597 21.083334 145.216614 55.917255 145.249817 20.326612 145.264862 33.6875 145.303635 20.9 145.346268 17.007353 145.38324 68.230766 145.429703 56.058823 145.442749 25.01923 145.467926 11.025 145.497299 27.174999 145.526672 9.0 145.568649 16.09091 145.590332 26.208334 145.605515 18.78125 145.686066 17.322369 145.715973 24.245689 145.763382 12.892858 145.791199 17.016666 145.824875 11.240385 145.911072 7.0 145.950867 16.1 145.96347 17.307692 146.051895 9.125 146.241013 21.487904 146.440216 35.603573 146.556717 40.0 146.633835 19.125 146.72522 10.011364 147.00351 39.884804 147.066574 19.075001 147.311569 17.027779 148.258926 11.066176 154.062973 58.002274 156.016541 13.208333 166.455566 81.213234 172.165558 16.208334 172.381744 23.28125 172.652603 45.421513 173.023483 2898.200928 173.07756 78.894737 173.112396 28.48077 173.141006 8.041667 173.296051 55.814999 173.47905 41.257141 173.987152 11.45 174.027252 90.679054 175.186737 13.778846 190.050354 659.425781 190.107956 25.01923 190.285477 12.007353 190.439087 12.164474 216.060104 77.287338 217.210663 12.027778 217.380081 41.273647 222.072083 80.273651 288.163666 34.012501 315.114471 186.465118 315.148285 41.027439 315.174896 10.446428 316.096619 61.08654 317.097076 41.406914 334.311066 25.367647 397.963409 24.291666 1541.772949 27.449074 END IONS BEGIN IONS PEPMASS=386.097 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV676526 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COc1ccc(cc1)c2cc(NC(=O)c3ccc(F)cc3Cl)ccc2OC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722003 SCANS=8 108.575867 16.440218 108.983009 195.071426 109.227905 46.570652 109.252647 8.0 109.32032 34.224998 109.487671 22.446428 123.040482 157.512497 128.990845 715.165161 129.03746 29.408783 129.069687 66.406647 129.092789 14.225 129.199478 60.003788 129.428711 6.0 153.450287 10.471154 154.428848 7.5625 155.92955 49.511364 156.016708 37.714287 156.085953 6.160714 156.116669 83.689651 156.134933 53.960106 156.176758 34.44643 156.214325 112.574326 156.245087 59.90369 156.277252 53.009998 156.333328 64.020836 156.383072 81.006409 156.407654 18.605 156.459839 16.266304 156.484451 49.695515 156.585617 8.25 156.604752 18.125 156.627487 20.225 156.642532 26.13587 156.673187 27.976351 156.70369 33.644737 156.738327 21.03125 156.748962 35.805 156.785553 37.875 156.813065 38.227272 156.940399 59.14959 156.985535 50527.90625 157.200058 125.901314 157.225784 80.748169 157.258148 144.077011 157.280334 93.226639 157.317352 52.936993 157.350067 95.333031 157.370041 75.930099 157.388931 78.237701 157.414322 39.718887 157.452301 72.870049 157.463516 91.941353 157.493347 49.892738 157.544144 24.764851 157.562988 63.569305 157.587799 27.80311 157.610489 42.136112 157.650208 62.054825 157.679214 29.458334 157.732239 80.445 157.745911 64.069443 157.843536 42.67857 157.873474 34.48077 157.920944 26.571428 157.9888 2098.37207 158.032944 79.480263 158.055893 26.102272 158.148438 14.083333 158.221985 49.842106 158.241379 23.339285 158.270966 11.011364 158.292908 24.226852 158.354187 16.568182 158.377701 47.222828 158.397919 51.002117 158.429962 60.307205 158.485077 40.059212 158.509308 53.900864 158.524689 41.140625 158.572678 76.625 158.592529 16.041666 158.673981 14.086538 158.722092 21.19758 158.820724 7.625 158.910614 12.059211 158.948669 10.920455 158.982864 210.694946 159.484131 19.266666 159.630661 16.027779 159.780136 13.0 159.805176 29.471153 159.846115 19.022728 159.872498 9.0 159.90329 6.0 160.114532 24.210526 160.129181 21.125 160.44043 7.0 160.72702 8.0 160.909317 34.57143 160.938797 23.094696 161.168365 45.395161 161.190536 5.083333 161.695709 28.890625 163.900482 7.009615 166.902664 16.0 167.194931 14.25 168.051178 76.457527 170.586746 19.339285 198.178787 27.657608 203.107529 71.114288 203.130676 9.041667 203.165237 8.035714 211.091583 36.388889 211.186996 16.111111 212.071045 47.888889 213.089478 244.35202 213.16333 5.041667 214.089035 168.206894 214.149963 14.208333 215.092728 17.266304 216.075562 32.840908 218.488831 16.048914 226.842545 22.6875 228.099442 195.93103 228.138672 9.225 228.200378 11.111111 229.108154 761.77594 229.169098 14.347222 229.191116 9.225 229.273865 48.130318 229.331696 31.727272 229.433029 85.629631 230.095825 137.82045 230.140396 14.041667 241.073914 21.520834 256.324463 23.112499 275.070526 70.102562 320.564972 12.675 355.0755 51.157051 355.132721 6.0625 368.085815 436.257294 371.070892 276.321442 371.155548 9.03125 371.182343 8.0 371.917297 19.53125 372.05722 109.787231 373.006531 108.058823 383.724152 37.454544 383.99411 22.6875 386.095734 3313.780273 386.177887 63.645 386.232178 37.80357 386.286011 59.047619 386.34314 13.125 386.389099 57.349998 386.41626 41.157051 386.519073 47.097828 386.573944 57.04348 386.607178 49.42857 386.737885 30.0 386.7789 13.25 387.091339 88.445656 387.142578 26.083334 387.237457 28.149391 387.644043 54.602272 388.991486 22.075001 389.01947 6.011364 391.658661 9.375 400.745453 19.339285 401.545319 6.125 558.339233 25.125 572.583496 7.446429 END IONS BEGIN IONS PEPMASS=253.098 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV053220 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=NC(=O)COc1ccc(cc1)c2ccc(cc2)C#N INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722004 SCANS=9 116.045319 59.375 127.053566 83.152779 139.054581 185.491135 139.377213 9.0625 140.04837 213.18338 140.084686 5.0 140.101227 11.05 148.255142 55.734848 149.57225 13.920455 150.043655 357.548523 150.094086 13.102273 150.114517 8.45 150.201279 25.35 150.243408 12.240385 150.380692 5.333333 150.480194 64.883476 150.520828 9.0 150.606369 34.375 151.053467 3554.181641 151.123169 65.267403 151.137482 9.680555 151.157455 12.027778 151.187408 13.322369 151.202866 11.05 151.22583 35.140625 151.268738 8.284091 151.312393 49.404999 151.385605 55.920918 151.459259 9.333333 151.499985 6.025 151.52124 11.027778 151.631561 49.56818 151.654022 23.107759 151.793106 41.138512 152.045593 204.034576 152.061615 482.805511 152.102127 22.5 152.125793 9.25 152.192032 46.886627 152.232956 14.125 153.023041 35.183823 153.069855 3386.710449 153.12291 85.032898 153.18309 44.656818 153.200287 10.008333 153.264481 38.285713 153.311371 11.0 153.454437 17.041666 153.487274 16.53125 153.527802 37.920456 153.649109 10.666667 153.691635 14.532895 153.710068 9.284091 153.872757 8.0 154.072617 397.816895 154.13179 10.075 154.789001 39.29657 154.936157 13.360294 155.694901 25.048914 166.065216 405.841736 166.119232 11.225 167.071762 739.627991 168.748306 33.5 169.064758 13.75 174.235626 6.0 176.045624 123.004906 176.489548 19.160715 177.02774 47.002193 177.056458 920.094849 177.112915 30.107143 177.163864 51.371212 177.207779 48.75 177.240234 35.449074 177.282593 66.76136 177.392227 47.223682 177.548523 15.625 177.695663 32.81818 178.065018 18281.619141 178.121674 468.111359 178.164001 107.841217 178.197266 41.307693 178.21199 38.132355 178.24617 30.446428 178.264496 71.285446 178.296371 80.68145 178.314636 84.530884 178.337006 78.183823 178.400711 44.920456 178.416351 35.016666 178.440338 7.347222 178.49942 62.032143 178.514389 70.382812 178.539658 47.409092 178.576263 22.680555 178.588287 33.058964 178.625336 96.142609 178.672073 69.219513 178.713837 12.03125 178.760193 27.100807 178.76973 50.632812 178.89859 17.25 178.966858 8.160714 178.979507 6.025 179.068481 1283.005981 179.123398 37.235466 179.143097 107.004166 179.217163 61.107758 179.257233 92.704544 179.314575 39.469444 179.382462 15.0 179.416794 25.045 179.463394 19.266304 179.477661 103.463234 179.518478 70.473686 179.557404 43.5 179.570068 31.0625 179.621902 22.004629 179.646378 18.75 179.686676 12.125 179.958084 11.571428 180.002899 10.5625 180.080368 16363.592773 180.134476 456.117889 180.168442 88.173851 180.187073 30.049999 180.236877 99.382935 180.275253 122.00338 180.312759 57.297619 180.343918 82.14286 180.359451 73.061272 180.401337 32.326614 180.42482 72.002548 180.448257 70.010132 180.541 39.68145 180.560562 31.011364 180.57666 26.666666 180.634964 106.05619 180.650925 91.669121 180.673141 49.439999 180.695267 73.384094 180.721985 27.272728 180.744995 18.25 180.805328 49.33654 180.874603 20.674999 181.026947 17.680555 181.063187 128.006409 181.083618 868.76593 181.118088 62.44643 181.155701 15.125 181.19194 43.0 181.23877 11.059211 181.252853 22.245001 181.279572 25.666666 181.332458 11.007353 181.387741 32.041668 181.410767 16.5625 181.448257 17.360294 181.519897 41.027439 181.562088 21.107759 181.721497 14.022727 181.777695 28.5625 182.303497 11.0 183.075867 55.041668 183.915817 18.25 184.361298 7.009615 185.132782 5.160714 186.76001 8.0625 189.441437 7.2 190.06543 1121.025391 190.127029 33.80357 190.189362 16.444445 190.231964 29.405001 190.347519 19.022728 190.405121 18.100807 190.698059 23.100807 191.066452 169.236801 192.064896 32.573978 193.516571 67.57341 193.547913 11.009615 194.04184 75.13298 194.056427 175.258072 194.259399 37.111111 194.284424 16.173077 194.455627 56.755436 194.735519 21.306818 195.068039 3316.525391 195.124832 111.445984 195.182419 25.071428 195.199432 13.375 195.240753 10.011364 195.308685 9.375 195.353165 30.969828 195.415787 14.0 195.459564 6.05 195.512375 9.083333 195.566956 22.75 195.586014 12.142858 195.641785 112.941177 195.91362 13.05 196.048325 134.236847 196.074509 2307.17041 196.130066 59.841217 196.205902 14.291667 196.235962 7.041667 196.292068 19.066177 196.316528 25.473684 196.364716 44.361111 196.461731 36.400002 196.532181 27.200001 196.583237 19.361111 196.648148 7.017857 196.857971 13.125 197.074554 215.488525 197.115097 19.008333 197.713577 13.25 204.885284 16.166666 205.029007 18.322369 205.183624 24.165541 205.268341 15.164474 205.626923 21.041666 206.071457 860.584534 206.141434 20.28125 206.157486 8.041667 206.276138 27.642857 206.310562 15.571428 206.561325 33.069443 206.683685 10.446428 206.981583 14.009615 207.036606 8.0 207.064804 180.336533 207.106491 50.030407 207.167801 29.28125 207.504166 39.490383 207.522446 16.363636 207.727982 8.009615 208.07547 9712.867188 208.153961 112.557693 208.19075 43.066666 208.21965 20.322369 208.235199 41.012501 208.256714 74.40625 208.310028 8.102273 208.360107 198.035156 208.41568 32.599998 208.456726 6.333333 208.485245 40.487904 208.50087 27.125 208.582947 14.408334 208.663406 23.125 208.750092 47.404999 208.807419 19.041666 208.836182 41.25 208.875107 29.008333 208.890839 18.025 208.983139 38.125 209.080078 312.157898 209.126022 23.446428 209.165573 12.666667 209.219849 35.920918 209.235046 14.142858 209.310013 44.185608 209.360504 17.818182 209.385941 6.125 209.451385 5.0625 209.587723 34.315788 209.623474 33.015625 209.798767 6.083333 210.383881 10.011364 210.404129 11.408334 234.060471 11.008333 236.064011 90.886627 236.119446 9.011364 251.578735 19.0 251.788635 8.035714 252.245789 6.041667 252.567444 29.032143 252.644852 13.111111 253.097305 1708.917847 253.180893 73.782532 253.206421 56.515625 253.342163 8.017858 253.390305 55.100609 253.414108 70.0 253.446838 17.017857 253.509247 26.083334 253.552536 6.017857 253.590912 24.111111 254.100052 33.25 255.073257 8.160714 END IONS BEGIN IONS PEPMASS=381.171 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV676476 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC1=C(CCC(=O)O)C(=O)Oc2c(C)c(OCc3cc(C)cc(C)c3)ccc12 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722005 SCANS=10 103.054115 334.795654 103.084099 25.777779 103.097198 17.245001 116.642815 32.44643 116.72036 14.005953 116.769264 34.347221 117.069809 283.471161 117.111572 8.041667 117.469788 22.942308 118.383949 23.782408 118.403992 80.37191 118.444794 13.571428 118.455696 17.05921 118.488159 63.929878 118.514107 81.926285 118.550377 18.086538 118.573898 67.285446 118.594398 88.190475 118.615295 97.78125 118.63427 50.055557 118.652847 95.08036 118.683304 51.013157 118.781548 10.0 118.803131 9.5625 118.826843 20.4 118.834984 26.642857 118.960228 34.150002 118.982674 30.06579 119.028137 47.735294 119.086266 59230.765625 119.133827 2815.125244 119.273949 180.730743 119.312279 83.124153 119.3508 137.375595 119.372925 129.743256 119.406738 100.235291 119.41906 129.705887 119.469086 123.002548 119.488991 114.797501 119.517128 66.175003 119.552132 60.400002 119.588516 45.840034 119.60479 104.281418 119.6325 105.006744 119.655525 50.0 119.687424 44.142242 119.712936 45.839016 119.729439 65.692307 119.772781 67.370613 119.793419 46.641262 119.803688 66.708374 119.858559 21.163462 119.908073 41.657608 119.967461 53.032257 120.009392 16.004311 120.051315 20.004999 120.089417 3105.25 120.146721 41.44643 120.178665 11.183824 120.261627 58.285446 120.273468 29.008333 120.303032 9.166667 120.319145 19.200001 120.330002 24.363636 120.362885 18.450001 120.379364 45.010868 120.397697 20.111841 120.466499 20.321428 120.4748 33.112499 120.505577 10.446428 120.541328 24.39674 120.573975 15.125 120.633888 42.445 120.834007 6.0 120.853134 7.0625 120.875458 26.0 120.909744 7.041667 120.933037 38.135868 120.960236 10.035714 121.03891 47.115383 121.177742 18.75 121.301277 7.160714 121.354698 8.284091 121.584717 6.0 121.74205 9.166667 122.803894 52.133335 124.292549 9.007353 159.078461 84.470589 187.071823 93.395348 201.057449 441.935181 201.123779 12.041667 215.231339 19.113636 216.07431 128.019073 241.544312 40.32143 243.065048 164.325577 243.650284 11.5625 243.891663 21.125 293.149841 45.816666 307.168396 79.557693 307.224701 7.0 319.087616 6.0 319.30423 22.041666 319.572571 66.272224 319.633667 15.375 319.915192 27.191177 320.047821 33.480263 320.36908 19.025 320.468628 24.1875 320.786407 22.326612 321.150299 3070.310303 321.232941 57.083332 321.328735 18.004999 321.360046 44.408333 321.50354 57.28125 321.525909 35.205002 321.560059 40.266666 321.584381 38.107758 321.617401 17.556818 321.653625 15.408334 321.703247 33.007355 321.75296 9.007353 321.834076 10.066176 321.852814 16.007353 321.876587 16.471153 321.928223 19.918478 322.112549 36.125 322.152374 706.486633 322.216614 16.450001 329.617981 14.25 333.343994 21.030405 335.164032 906.384033 335.215454 57.375 335.238159 30.020834 335.430695 18.291666 335.922729 23.9 336.09375 33.005951 336.158295 68.612289 336.186096 37.25 337.236206 11.0 343.126007 15.240385 360.15329 47.580357 360.843933 24.78125 360.905762 21.306818 360.955902 14.471154 361.010742 43.094696 361.040192 25.680555 361.097229 6.160714 361.130066 38.00338 361.355194 17.09091 361.388184 37.044998 361.421021 28.644737 361.732727 17.405001 361.933777 23.75 362.229034 44.260418 362.629425 22.405001 362.798004 34.391304 362.835327 13.680555 363.036621 22.5625 363.089783 56.165985 363.158112 9412.821289 363.237671 244.68602 363.263092 111.681602 363.307068 18.375 363.337402 48.8801 363.38089 59.076923 363.407898 39.387821 363.458221 20.041666 363.494232 59.183823 363.542419 80.446426 363.562317 45.183823 363.59436 69.07206 363.63501 59.25 363.700378 99.925926 363.73056 58.969826 363.767639 42.066666 363.813538 7.0 363.876007 90.446426 363.935272 15.5 364.023285 40.375 364.077972 23.125 364.162537 1078.837402 364.261688 47.657608 364.391571 18.375 364.458374 9.5625 364.494202 10.125 364.605957 13.75 364.682373 12.0 364.784424 66.132812 365.29422 7.347222 366.472565 8.083333 367.299835 8.680555 371.785431 15.266304 381.176758 122.104378 382.168518 34.0 382.194336 14.090909 383.449921 60.668652 388.29776 10.666667 END IONS BEGIN IONS PEPMASS=320.103 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV202458 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COc1ccc(OC(C)C(=O)Nc2ccc(Cl)cc2C)cc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722006 SCANS=11 102.581818 29.881098 103.054771 631.346375 103.107491 11.086538 104.051498 149.467239 104.191368 23.907259 104.749939 26.455645 105.069778 447.986115 106.03476 19.694445 106.063789 233.964279 106.135521 24.027779 106.573349 21.6 107.049026 3860.786377 107.072548 1209.556519 107.121429 40.210526 107.163155 15.0 107.248169 15.375 107.264023 19.225 107.290756 22.163462 107.329285 40.236702 107.429893 14.28125 107.445107 36.941177 107.581352 93.047478 107.711266 31.431122 107.801552 17.266304 108.011345 31.011364 108.057152 2234.480713 108.112404 36.102272 108.214203 35.560184 108.224876 70.25 108.289551 26.405001 108.344048 17.405001 108.427238 15.360294 108.481697 27.28409 108.548439 21.027779 109.028076 3049.820068 109.064255 639.788147 109.109367 20.013889 109.1241 15.625 109.138962 17.694445 109.172226 24.923077 109.200325 47.018444 109.230461 19.25 109.378883 12.675 109.44706 35.782406 109.553261 47.735294 109.961502 24.852272 110.037354 273.207642 110.063622 34.07143 110.100136 28.0 111.406128 33.333332 114.611824 30.125 115.052139 266.653229 117.054466 189.704163 117.070724 617.048645 117.118759 17.03125 117.529434 31.045 118.041336 235.765839 118.064163 454.831421 118.36705 40.445 118.428535 25.107759 118.437767 20.892857 118.475311 31.920454 118.497017 44.0 118.51609 21.111111 118.555244 41.942307 118.595467 39.005951 118.636925 51.084461 118.686447 33.002357 118.857063 25.785715 118.872231 25.028847 119.049263 28307.4375 119.093742 769.3125 119.154442 19.440001 119.180634 37.89402 119.203758 147.224213 119.225327 33.873863 119.273796 23.127975 119.32093 91.160713 119.359138 70.032143 119.376633 63.007439 119.406021 21.36574 119.417503 18.680555 119.454285 32.005951 119.485268 165.661179 119.522758 85.3125 119.57769 69.360077 119.601578 18.008333 119.646935 51.005951 119.682938 21.778847 119.73481 29.0 119.750038 21.005434 119.769051 72.053574 119.795731 17.1 119.818802 56.242645 119.855865 83.20192 119.913956 13.013889 120.052483 2178.012939 120.097382 136.665146 120.157738 16.0 120.356125 45.03846 120.417198 37.142441 120.490799 20.25 120.619873 69.236763 120.719635 15.284091 121.064964 1618.215454 121.109283 42.058823 121.147392 28.78125 121.296844 20.416666 121.446404 17.322369 121.547035 41.245689 121.596039 16.720238 121.639404 23.6 122.064903 112.070862 122.426064 73.081665 122.448868 23.013889 122.468178 31.416666 122.489845 22.5 122.51207 60.669117 122.608147 56.489864 122.626823 66.047417 122.743706 46.375 122.834381 32.190475 122.920227 17.008333 122.965424 11.0 123.044243 1929.185547 123.080383 20253.150391 123.128654 543.487 123.183105 95.400002 123.212189 55.007355 123.238342 76.764709 123.255936 65.30867 123.303459 92.14286 123.33992 55.001625 123.370117 54.75 123.403816 109.963234 123.412895 104.425003 123.445755 71.10714 123.477631 157.446426 123.516449 97.444771 123.548882 57.533333 123.601028 40.0 123.650299 46.720589 123.685509 106.560608 123.699013 69.29657 123.737038 37.44643 123.768646 60.0 123.777695 55.135868 123.792648 40.612499 123.819473 20.025 123.838112 88.680229 123.854645 40.390625 123.951141 28.15 123.981926 82.002052 124.02549 84.057693 124.051796 29920.751953 124.159744 110.61364 124.184265 36.575001 124.218773 117.16346 124.256912 79.633774 124.282661 74.555557 124.315041 97.045212 124.33017 85.315216 124.355766 30.125 124.379074 114.673615 124.399101 90.010414 124.410934 55.200001 124.42421 48.063774 124.452316 63.035713 124.490776 155.609543 124.517242 57.004032 124.531975 39.090908 124.559547 71.153847 124.605583 56.005951 124.63092 24.6875 124.660942 43.002274 124.726982 30.225 124.747215 32.117645 124.762253 21.28125 124.804619 17.25 124.812477 37.18409 124.890221 63.260639 124.964104 15.019231 125.057877 3508.49292 125.141991 11.125 125.171326 45.894737 125.202026 36.125 125.248894 52.315216 125.312057 54.805 125.333832 31.510416 125.37674 39.0625 125.415802 16.532894 125.433502 21.53125 125.462395 24.5 125.505264 12.027778 125.524696 37.222221 125.576271 12.5 125.615768 19.78125 125.731972 45.142857 126.022095 313.388062 126.061188 172.264481 126.118752 25.375 126.192177 23.245001 126.536301 12.360294 126.712715 24.164474 127.13575 23.01923 127.375145 17.0 128.045593 168.782288 128.21283 48.165985 128.270889 154.595581 128.444183 11.183824 129.203491 14.048913 130.522659 13.347222 131.519211 20.100807 131.678619 27.011364 132.080505 2015.198364 132.130371 62.153847 132.246613 25.782408 132.302399 30.012501 132.325974 20.041666 132.385925 18.78125 132.427338 30.375 132.470474 25.038794 132.483536 68.777779 132.637939 16.200001 132.746902 13.020833 132.849136 26.5 133.063904 2460.726807 133.088043 3525.064941 133.136124 102.001625 133.154877 38.016666 133.176132 24.036291 133.213028 71.560066 133.256592 41.654068 133.2798 43.68145 133.304749 35.065788 133.328735 13.022727 133.366257 64.905487 133.378067 59.041668 133.394348 16.041666 133.424332 17.200001 133.454559 18.666666 133.495499 44.75 133.550018 14.694445 133.92392 23.032143 134.059753 84.240387 134.089722 109.003204 134.28714 43.166668 134.343704 23.557692 134.40538 57.011364 135.055038 46.561047 135.081894 53.0 135.275833 30.008333 135.393646 17.360294 135.74176 21.1875 136.051895 5947.324707 136.101639 123.01136 136.142715 31.48077 136.180954 24.923077 136.210312 25.0 136.231613 20.225 136.448349 46.002777 136.504974 40.802776 136.541962 54.554104 136.796829 71.796051 137.055817 572.6297 137.102509 22.102272 137.115829 14.375 137.549774 20.408333 138.024689 25.657608 138.492096 25.083334 139.017349 117.630211 139.212494 34.333332 139.249817 44.002357 139.283142 20.017857 139.31601 27.782408 139.35257 33.840115 139.371338 31.571428 139.426529 11.125 139.45961 13.05 139.49968 25.333334 139.568512 12.5 139.602524 16.595589 139.721039 92.228775 139.767548 18.183823 139.775909 19.071428 139.841537 16.208334 140.025803 24665.197266 140.074844 597.918152 140.122986 115.03846 140.170364 119.840912 140.209106 69.6875 140.250458 142.395081 140.266846 87.633331 140.282028 54.008335 140.316605 52.308823 140.34465 57.089287 140.367996 48.25 140.384415 72.408333 140.414032 61.50893 140.441437 96.640625 140.475571 48.099998 140.504562 69.224998 140.516586 46.680557 140.581116 86.858765 140.591599 79.017311 140.632721 33.174999 140.665894 32.022728 140.711105 13.360294 140.731888 16.245001 140.756012 13.375 140.773041 17.307692 140.863907 12.007353 141.032974 4545.151855 141.081284 119.209908 141.118256 51.400002 141.140884 60.06649 141.164963 17.595589 141.210953 12.102273 141.231659 38.094696 141.285339 17.036291 141.327347 35.344513 141.362015 31.520834 141.391312 62.284092 141.461151 42.375 141.686737 28.112499 141.719864 41.136112 142.041687 8443.912109 142.091721 198.155762 142.134354 35.142857 142.155075 13.090909 142.19838 29.163462 142.209 27.0 142.245941 59.285378 142.287827 25.071428 142.391479 30.125 142.421692 28.113636 142.522049 26.805 142.5737 14.471154 142.599304 35.761906 142.641571 52.136364 142.761581 69.878052 142.795166 34.575001 143.046021 670.580322 143.09491 34.845001 143.248062 11.005953 143.280045 23.692308 143.729248 16.242647 144.072571 29.5 144.231674 18.160715 145.085999 20.041666 146.061172 616.432739 146.240662 29.100807 146.543732 14.0 147.041428 45.880436 147.067566 139.625 147.141785 33.367424 147.150803 20.13587 147.212158 27.0 147.35141 21.125 147.437912 36.012501 147.631149 15.778846 148.010132 21.333334 148.42334 26.041666 148.954361 36.065788 149.121155 29.4 149.969391 23.78125 150.012207 52.157051 150.165955 24.625 150.214493 88.023933 150.230301 130.007874 150.248245 122.851639 150.279724 201.800003 150.323578 168.24324 150.338821 187.055176 150.355133 183.692307 150.381348 161.882462 150.393494 102.204544 150.426544 101.10041 150.468445 61.668652 150.501465 59.884804 150.529556 33.005951 150.565201 69.166664 150.593384 104.015846 150.638596 14.920455 150.669266 55.53846 150.703552 64.917374 150.725662 20.05921 150.76886 97.53125 150.796844 40.005951 150.813232 24.163462 150.832291 55.061275 150.862274 25.375 150.914978 81.523552 150.952072 39.49342 150.995499 37.025002 151.032745 482.815094 151.075302 111005.78125 151.448547 152.192902 151.467545 81.766884 151.502365 192.085892 151.519196 176.543076 151.566193 191.053589 151.621857 85.497124 151.646851 125.913757 151.702805 202.232697 151.751801 108.936768 151.762344 95.653229 151.799683 25.173077 151.829895 38.065788 151.870987 112.827583 151.912521 12.5625 151.936584 48.224998 151.956696 56.5625 151.986099 92.564651 152.034561 287.781494 152.078735 5535.17041 152.147141 111.03125 152.185608 27.572693 152.216293 94.935135 152.254395 72.773254 152.273819 83.047417 152.320663 51.16317 152.34491 38.194767 152.361526 83.960052 152.38765 74.0 152.409439 95.98671 152.447556 28.5625 152.481873 18.005953 152.512787 36.218021 152.558777 16.111111 152.594528 27.694445 152.613525 20.875 152.653656 13.111111 152.688965 23.0 152.739777 53.041668 152.787064 41.030407 152.804016 46.058823 152.838699 16.125 152.941559 27.066668 152.987457 16.778847 153.013275 20.901316 153.046326 5259.744629 153.137207 35.892857 153.150253 49.960106 153.174301 13.183824 153.209412 31.102272 153.234665 18.125 153.256317 64.547295 153.269012 39.084461 153.307785 36.695652 153.321121 28.35 153.376801 36.515244 153.394501 58.490002 153.443253 27.011364 153.506638 28.183823 153.536179 32.080128 153.566498 48.414215 153.588013 29.006578 153.683929 23.225 153.747711 20.375 153.76474 12.164474 154.018738 23.444445 154.047775 326.09375 154.202209 12.041667 154.224396 11.666667 154.291397 34.30682 155.045197 60.242645 155.11792 13.142858 155.291473 40.002777 156.337906 17.006578 159.454773 11.0 159.550598 11.556818 160.07518 588.442627 160.143585 14.163462 160.166351 64.570946 160.228882 17.0 160.247665 56.480263 160.282532 60.810001 160.321274 41.016666 160.337143 31.041666 160.383316 24.605 160.423752 47.669117 160.442688 51.272728 160.457336 80.414215 160.508286 15.408334 160.567337 21.694445 160.700226 32.5625 160.710205 37.5625 160.794052 14.008333 160.89563 27.408333 160.995895 12.102273 161.026962 22.681452 161.083435 19431.787109 161.1371 535.314087 161.155334 328.013763 161.187958 143.163467 161.216049 108.361115 161.234161 93.13636 161.258865 49.44643 161.299591 54.764706 161.330902 21.796053 161.364304 49.200001 161.415375 69.046638 161.434006 66.633774 161.466721 89.083336 161.504028 38.222221 161.52356 75.432434 161.561707 49.102272 161.595139 25.901316 161.620377 12.875 161.635559 106.43367 161.665329 29.5 161.703186 39.802776 161.725555 52.892857 161.820694 23.53125 162.085678 1177.403076 162.133057 40.200001 162.181259 57.308674 162.193604 76.612289 162.287567 18.09091 162.354675 37.094696 162.456039 17.022728 162.468872 12.471154 162.50029 11.102273 162.533417 37.640152 162.544922 18.011364 162.589691 14.889706 162.659027 54.888889 162.685928 18.111841 162.712219 50.852272 162.807953 28.78125 162.82428 21.226852 163.242401 13.78125 163.736694 22.6875 163.891434 15.041667 164.549789 31.6875 164.734268 38.017307 165.005463 60.219593 165.27948 48.002453 167.01918 46.01923 167.028885 45.090908 167.055771 34.191177 167.086655 88.48214 167.135864 53.041668 167.1577 56.375 167.204468 29.125 167.231064 143.051285 167.244141 81.077583 167.270493 31.102272 167.307129 65.111267 167.347794 58.267406 167.379639 31.0 167.428864 14.28125 167.464874 52.011364 167.482834 60.045288 167.505432 52.129032 167.545868 27.603571 167.570236 13.041667 167.617905 16.020834 167.659134 15.0 167.712494 12.035714 167.732941 71.633331 167.774277 25.291666 167.806244 30.444445 167.839554 12.333333 167.98204 28.166666 168.020798 40717.335938 168.056839 24577.078125 168.110748 762.202393 168.172577 263.142395 168.205063 134.969833 168.246017 218.960617 168.27359 166.625 168.312561 202.977936 168.347916 156.844879 168.396362 166.867859 168.451218 223.09758 168.501266 161.368896 168.536285 121.0625 168.612427 82.002777 168.646667 66.555557 168.67984 50.333332 168.706345 119.06649 168.775146 70.347221 168.827408 31.25 168.873077 68.739754 168.910233 28.003571 168.976379 21.125 169.024506 1592.62561 169.05986 2121.53418 169.239151 35.090908 169.275452 37.135868 169.298492 72.581398 169.343262 70.336113 169.383713 25.521551 169.40239 55.764832 169.496384 55.099998 169.52478 65.025002 169.541031 29.785715 169.795898 39.0 169.827637 45.035713 169.947449 53.450001 170.040756 35.094696 170.05452 34.458332 170.281311 16.0 171.035736 25.026163 171.340714 21.003788 171.514023 60.484848 172.021698 17.285715 173.228455 17.680555 173.532532 40.28125 173.551178 13.2 177.998108 14.00463 178.040863 349.449249 178.082596 17.173077 178.116745 32.285713 178.922821 21.363636 179.02536 14.0 179.069504 3974.438965 179.125046 106.003204 179.202286 27.432142 179.27562 34.625 179.42543 53.100807 179.446243 21.333334 179.547531 27.363636 179.810928 172.89888 179.8564 20.75 179.882874 13.183824 180.028931 175.429871 180.067719 427.449432 180.116135 22.291666 180.343628 41.694443 180.742447 23.210526 181.03038 95.005951 181.122452 25.160715 181.285385 25.0625 181.496338 14.086538 182.035385 503.081635 182.112549 39.337963 182.19548 22.03125 182.235077 53.260868 182.405273 41.625 182.440918 29.164474 182.462372 35.404999 182.660904 48.564816 182.749786 14.0 183.065018 20.416666 187.101059 19.674999 193.204117 18.03125 194.157654 24.111111 194.444733 69.324326 194.553207 18.777779 194.880524 78.189392 194.954041 23.225 194.992645 20.004311 195.080414 42.685974 195.199631 19.777779 195.289444 33.349136 195.337814 46.084015 195.350494 27.008333 195.37674 16.440218 195.406937 56.900425 195.434967 38.097221 195.445953 15.160714 195.629562 32.045456 195.705566 15.408334 195.922089 16.9 196.000748 64.637192 196.051971 15071.633789 196.109558 355.503479 196.127823 228.994202 196.166733 88.058823 196.188202 64.065788 196.233063 69.594391 196.254028 40.259617 196.2957 27.222826 196.335876 101.405899 196.383377 111.128166 196.436447 65.599998 196.467804 55.245689 196.483322 42.471153 196.516159 19.006578 196.527405 58.408333 196.584686 117.469154 196.60463 50.04348 196.676163 33.224998 196.711349 67.027023 196.722778 52.020832 196.763794 13.45 196.860199 42.011906 196.885117 29.969828 197.059433 11976.701172 197.119965 284.904297 197.159286 45.680557 197.186844 84.157051 197.252228 65.453705 197.283188 18.160715 197.321686 51.152439 197.393677 41.200001 197.438965 49.009258 197.453781 38.224998 197.510803 78.71627 197.525909 55.603573 197.568146 98.308762 197.607346 52.512501 197.641907 34.5 197.66391 21.017857 197.707031 21.595589 197.751968 22.15 197.772873 21.225 197.790741 22.844999 197.835129 14.183824 197.901199 28.625 198.063965 505.389038 198.137115 59.599998 198.339462 36.045456 198.506073 29.235294 198.58078 19.471153 199.10582 23.225 199.258606 16.53125 199.340225 27.017857 199.399216 13.444445 199.982513 13.225 207.151443 19.140625 216.518951 31.520834 271.124878 17.818182 320.104431 943.187683 320.18161 22.225 320.356018 21.053572 320.449402 19.560184 320.49942 28.125 320.613983 17.322369 320.857422 13.5625 320.929108 17.204546 321.060242 19.568182 321.095795 115.951614 357.198151 49.119186 400.763641 13.0 420.608551 13.020833 565.835449 45.016792 853.401978 34.086956 1014.935852 18.09091 1033.966187 43.172871 1605.931396 19.844999 END IONS BEGIN IONS PEPMASS=344.162 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688553 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=O=C(NCc1cocc1)N2CCN(Cc3ccc4OCOc4c3)CC2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722007 SCANS=12 105.033661 1552.913208 105.074173 50.198528 105.395874 52.765625 113.07045 276.907379 113.380371 58.049603 113.650917 38.246952 113.810448 54.007812 115.050011 105.89286 128.060593 122.375 129.067184 90.666664 134.199127 54.625 134.236404 106.45153 134.255722 145.035721 134.308182 396.344452 134.360214 422.000641 134.387894 453.580353 134.421768 383.560974 134.442322 291.479492 134.484528 275.222717 134.507736 157.391312 134.535828 169.524994 134.555801 178.227936 134.591171 175.172409 134.608215 131.232559 134.643509 190.58139 134.694153 149.320312 134.753387 129.761002 134.778198 120.035713 134.805481 123.284882 134.823349 72.361115 134.852142 144.002655 134.905518 106.555771 134.983658 121.906746 135.044418 396548.59375 135.404007 153.839279 135.450455 353.44931 135.514175 226.792068 135.535339 295.395569 135.5793 180.464279 135.597366 116.890976 135.626984 105.621323 135.642624 74.113426 135.660721 87.346771 135.681488 169.234116 135.727203 115.112953 135.747009 57.708412 135.768646 83.392143 135.794159 55.751869 135.836502 149.890213 135.848969 126.499718 135.884293 87.804474 135.901474 75.077156 135.928741 83.07692 135.959381 95.202393 135.990326 60.911564 136.025803 177.095749 136.047775 15348.275391 136.109283 453.574493 136.126404 126.747955 136.147293 98.422043 136.193695 146.707184 136.227325 151.904572 136.26001 132.999329 136.292587 87.026962 136.325974 107.580658 136.344193 93.438728 136.400543 251.716736 136.455978 38.650299 136.501053 68.762009 136.520737 47.31741 136.544815 102.343407 136.592575 62.777779 136.63765 42.003204 136.651062 48.478085 136.686874 99.405243 136.713257 82.606033 136.78891 58.010212 136.804001 62.279465 136.864716 80.481483 136.962692 144.144043 137.025497 57.884804 137.047424 59.125 137.176559 59.219593 137.225586 42.049419 137.494781 58.142441 137.595123 55.976353 137.988205 48.53125 138.340103 40.166668 140.353271 38.322369 153.273651 64.488373 157.06488 552.005005 157.134293 40.816666 157.218048 41.564816 157.298828 42.391129 161.056732 93.75 164.089203 207.944717 165.098862 45.654411 179.114578 94.711021 185.058502 1007.067261 185.118546 39.142441 187.076233 152.371216 188.078339 88.29657 191.115524 109.202271 197.057785 97.260803 215.069992 2241.489502 215.143921 40.0 216.071533 123.356483 219.721146 41.165699 219.773804 68.841217 219.800079 41.272728 219.834457 110.28302 219.853333 64.483025 219.89064 46.284092 219.990601 53.308823 220.025909 56.777779 220.066299 62.907257 220.230927 64.215424 220.856827 58.225807 221.080429 235.802505 221.128525 29984.125 221.190704 958.707031 221.275803 112.071426 221.331482 61.550213 221.37146 135.484085 221.405334 163.145859 221.452026 47.222221 221.5056 62.028957 221.558838 73.3125 221.615021 61.556034 221.704025 77.36364 221.724457 58.142441 221.757614 62.25 221.818268 47.04348 221.870331 48.01923 221.943237 59.321808 222.00827 44.022961 222.062378 51.351746 222.130661 2393.359375 222.19191 61.076923 222.248367 76.16346 222.336914 41.531864 222.575546 86.015846 222.787018 54.889706 222.964828 40.398586 302.160339 40.0 340.985382 59.456898 344.150116 225.560181 END IONS BEGIN IONS PEPMASS=432.086 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV676603 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC1COC2(CCN(CC2)C3=NC(=O)c4cc(cc(c4S3)[N+](=O)[O-])C(F)(F)F)O1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722008 SCANS=13 100.666862 24.728449 100.688881 22.242647 101.059242 403.053467 101.103554 20.083334 101.117546 10.007353 105.067818 169.291031 105.095039 18.0 107.856041 119.278465 113.059479 224.49234 113.096619 806.840027 113.139709 45.96154 113.15065 50.0625 113.209869 24.174999 113.695274 32.541668 114.323387 26.440218 114.486786 17.164474 119.083633 108.083336 119.228897 11.28125 119.806854 37.30682 120.987572 96.346962 122.43734 23.326612 122.452736 12.022727 122.502792 19.0 122.526062 13.595589 122.578995 17.778847 122.653008 26.058823 122.787857 18.03125 122.857292 29.052631 122.970329 40.1875 123.044579 54.960526 123.080246 14244.864258 123.126663 362.013519 123.139397 181.143906 123.170387 36.901318 123.182762 30.595589 123.211136 132.112076 123.23555 50.285713 123.277748 100.325447 123.286133 59.157051 123.321007 18.408333 123.35527 39.469444 123.369987 72.975807 123.404037 53.890625 123.414841 73.727943 123.442108 39.720238 123.460365 52.242645 123.489326 32.471153 123.546051 14.163462 123.594795 69.013237 123.603615 30.75 123.619354 41.851414 123.641396 79.115562 123.688538 30.778225 123.729652 30.4 123.766457 12.041667 123.90065 26.107759 123.989731 23.273649 124.016853 11.075 124.083054 1046.504272 124.129089 34.80357 124.150406 18.920454 124.193367 12.041667 124.408615 16.625 124.483406 20.720238 124.575981 79.5 124.616585 15.920455 125.070221 197.985535 125.100128 24.0625 125.590889 29.089285 125.684471 27.367647 125.977165 19.036291 129.266586 27.349138 129.32077 37.796051 129.742706 15.125 129.828918 12.28125 132.322601 28.470589 132.460571 32.53125 135.083725 106.227112 135.138397 10.075 139.34523 40.347221 140.113312 15.020833 140.133896 14.0 140.211746 12.471154 140.248184 78.25 140.302719 28.022728 140.346756 116.385681 140.369797 85.80645 140.410934 170.055557 140.431259 93.358047 140.45929 52.002193 140.467819 59.201614 140.493408 109.805 140.533081 105.157051 140.57489 56.001984 140.61615 36.201614 140.634369 49.400002 140.649109 26.173077 140.687897 17.654411 140.741745 29.76923 140.768845 34.473682 140.784729 45.926281 140.89946 54.142857 140.92569 13.360294 140.954468 40.408783 140.987183 155.972824 141.066132 199.900223 141.09053 47779.269531 141.142136 1429.864014 141.258774 80.731705 141.297806 34.711674 141.326157 70.644859 141.357864 85.298347 141.386475 54.675705 141.404449 104.550354 141.431595 71.944687 141.447144 52.617203 141.492737 94.849205 141.513367 103.698318 141.537186 136.500305 141.551666 79.440788 141.592728 51.224998 141.618408 86.116478 141.651459 67.639999 141.677765 68.875 141.728088 72.050003 141.745071 89.461647 141.763535 46.516056 141.793579 50.285713 141.825867 36.640152 141.856506 10.027778 141.876266 47.333332 141.906067 66.6875 141.967911 13.78125 141.99324 49.048912 142.016083 21.25 142.06488 48.0 142.094574 3256.634277 142.143631 91.71627 142.176346 36.165321 142.194778 57.041668 142.246262 22.036291 142.309113 52.084015 142.345856 12.059211 142.362457 39.002659 142.417511 53.594387 142.541016 10.125 142.623962 53.04348 142.707184 24.173077 142.723831 13.020833 142.774551 17.471153 143.178894 31.083334 143.285461 35.136112 143.297012 12.666667 143.405548 11.005953 143.444183 38.920456 143.585449 13.111111 143.689697 10.006579 143.789795 11.005953 145.094315 19.006578 145.333267 10.006579 148.63121 32.090908 149.013382 28.125 149.217392 10.0 150.328629 12.164474 150.986877 12.375 151.022751 91.120766 153.139816 20.185606 161.005234 117.26535 166.571304 40.669445 168.145309 10.075 170.032166 81.702827 171.015244 86.444588 173.00444 247.078247 173.072601 10.075 174.018066 77.89286 174.074768 11.183824 182.993439 65.001984 188.026566 12.005953 190.986328 61.001984 191.983185 86.260803 193.985535 112.12281 196.971756 169.207764 196.999268 26.13587 199.996246 242.059494 200.989243 32.036289 202.008499 47.347828 203.002579 131.057236 203.994797 66.125 204.083954 79.880211 204.108627 15.011364 204.192993 43.06818 204.292557 36.01923 204.346024 36.482143 204.971024 114.82843 204.986603 108.263161 215.352859 35.409092 218.012253 426.457275 218.0495 34.942307 218.088181 11.0625 219.27565 12.471154 219.978928 358.020538 220.976883 234.11911 227.006531 85.59375 228.915497 21.058823 229.004379 202.796875 229.605972 27.066668 230.009872 482.257111 230.074966 17.016666 230.207764 21.005953 234.987442 41.351746 240.091812 13.322369 244.684875 24.416666 244.766449 35.0 244.846832 19.78125 245.981827 21.0 246.005447 1340.608032 246.069016 40.002907 246.096268 15.322369 246.200012 10.041667 246.320114 14.022727 246.467529 10.240385 246.799194 43.720238 246.943085 44.639999 247.002609 69.290321 247.489975 19.560184 247.797882 26.595589 247.96106 26.0 248.613373 38.01923 248.96698 328.605225 249.013794 21.005953 249.035767 24.002777 249.978561 674.545471 250.033585 20.5625 250.267319 20.642857 251.315582 29.923077 255.996918 84.864288 256.719177 30.086538 258.008057 168.444443 258.204437 10.125 258.523102 28.333334 258.590637 33.004311 261.997711 56.40625 263.136322 19.0 264.990051 457.806274 265.069336 13.471154 265.421478 23.273649 265.989929 18.480263 266.107422 17.405001 272.622528 36.736111 273.997986 86.694443 274.653656 38.030407 274.97287 539.811768 275.047516 33.557693 275.300568 14.291667 275.357391 14.011364 275.605804 34.246952 276.946869 40.458332 276.988647 1015.000916 277.092102 22.140625 277.216278 27.163462 277.536285 22.148809 277.68338 27.191177 277.993195 23.445 283.122681 14.666667 289.030396 49.136112 290.077942 17.666666 290.165588 38.25 290.187225 36.48077 290.245941 31.219595 290.268616 69.0 290.328033 133.079727 290.393433 67.137932 290.41687 127.917252 290.470612 64.160713 290.530334 103.969826 290.584503 80.007812 290.608795 116.484848 290.648804 34.125 290.714172 32.390625 290.75708 35.125 290.832458 14.066176 290.893524 41.564026 290.957336 52.075001 291.004791 17.160715 291.061157 45.200001 291.08844 34.244999 291.159119 10.027778 291.182892 17.520834 291.209778 70.297623 291.265961 12.086538 291.340515 57.520832 291.416016 31.900862 291.450104 27.020834 291.479767 38.0 291.518372 31.75 291.547455 36.599998 291.592804 52.120098 291.616852 24.4 291.660492 21.6 291.711578 26.089285 291.758972 10.006579 291.812469 17.053572 291.893585 50.875 291.93396 144.66745 291.999878 55935.210938 292.284119 201.006256 292.33728 278.684967 292.383942 84.582336 292.412323 79.24762 292.442383 82.548569 292.471466 125.613937 292.515961 125.914665 292.580292 139.935974 292.616699 77.839394 292.674591 27.67289 292.734863 134.452881 292.780182 75.502464 292.815643 52.238445 292.850189 57.950397 292.901001 25.147619 292.938812 36.846153 293.002502 2707.959961 293.064056 112.747635 293.086426 54.05592 293.129059 35.99342 293.150116 59.50893 293.197845 37.142857 293.228638 52.299194 293.247223 64.80645 293.31012 80.47773 293.341522 34.025002 293.421997 52.718246 293.444366 45.805756 293.494354 18.013824 293.524384 11.446428 293.670502 22.0625 293.720581 38.89352 293.836548 51.419777 293.860413 18.09091 293.914093 19.19758 294.081573 55.0625 294.196228 18.01923 294.445618 77.322365 294.601227 74.586037 294.648254 29.803572 294.672058 24.0 294.74408 30.4 294.767639 12.011364 294.837097 46.485294 294.899872 31.291666 295.027954 36.041668 295.413055 19.038794 296.927917 31.045 297.977814 17.307692 298.032196 53.57143 299.043243 41.670456 300.297394 16.375 300.580872 14.625 302.09964 28.003788 302.115692 58.5625 302.147736 44.080128 302.18277 51.941177 302.202393 26.1 302.253265 44.284092 302.317352 22.204546 302.454163 57.693966 302.50589 46.474998 302.541229 13.025 302.795471 27.842106 302.849121 26.25 302.863708 23.375 302.955261 35.008335 303.080231 26.094696 303.231506 15.125 303.263245 22.6875 303.308746 29.016666 303.358704 24.529411 303.536682 13.8 303.789062 17.245001 303.925568 67.799049 303.956909 166.694229 303.999969 18639.681641 304.117737 91.044014 304.181732 86.14286 304.243011 108.375 304.29834 109.07753 304.317841 61.387821 304.377441 44.013157 304.410034 39.400002 304.458374 39.557693 304.523224 38.130318 304.590302 46.347221 304.655365 78.756248 304.694214 31.225 304.72937 20.011364 304.769531 57.882355 304.798492 41.0 304.833282 60.931339 304.881195 13.05 304.917725 45.470589 304.957855 27.920454 305.002838 2024.251709 305.070038 61.003788 305.106537 19.025 305.149384 30.035715 305.341949 14.008333 305.507538 40.202274 305.56842 14.444445 305.608185 52.165817 305.824341 19.360294 305.881592 18.375 306.159149 32.404999 306.25116 16.5 306.510895 13.375 306.584747 24.013159 308.67157 10.007353 308.793854 20.048914 309.705414 10.066176 310.038727 108.531624 318.652771 20.25 324.078979 51.723213 326.02121 78.472061 327.036804 139.399338 327.069641 18.375 328.047302 521.451477 328.135742 11.160714 328.21286 21.111111 341.054626 16.183823 345.062775 43.284092 356.033051 1141.870728 356.108734 53.375 356.131317 13.347222 356.938477 17.796053 361.19928 30.39674 364.144562 19.05921 367.757965 27.05921 371.620239 30.583334 371.645569 24.25 371.715973 75.736115 371.755432 90.878426 371.852753 65.11364 371.892944 22.5625 371.936157 33.266666 371.977875 69.959999 372.053986 14.111111 372.092865 76.285713 372.168671 86.692307 372.234619 53.27174 372.280487 35.44643 372.34256 42.076218 372.434357 21.125 372.541687 25.083334 372.669983 46.728447 372.744965 51.11842 372.765686 58.213028 372.797424 70.910713 372.891144 72.25 372.931488 29.692308 373.029205 35.347221 373.227142 18.666666 373.249664 44.689655 373.381622 13.225 373.800751 37.633774 373.899811 38.44643 374.042053 30427.96875 374.125763 755.062317 374.223999 200.20253 374.285309 269.273773 374.341156 212.837692 374.392395 219.232437 374.429871 264.263 374.498474 134.142441 374.527069 193.145355 374.547974 93.01786 374.588715 87.08654 374.643341 132.166046 374.684692 136.052322 374.723694 57.0625 374.772583 52.224998 374.828125 117.556816 374.85321 95.969826 374.896271 49.01923 374.935791 65.0 374.983276 28.008333 375.044159 2954.61792 375.16156 69.141304 375.250519 143.3564 375.295685 60.407608 375.33432 86.199997 375.35611 32.005001 375.404999 21.28409 375.452881 30.720589 375.489838 10.556818 375.520752 21.570652 375.578552 22.289286 375.598663 25.1875 375.765961 23.009615 375.787659 25.13587 375.829468 15.125 375.855133 40.015625 375.941315 18.25 376.048767 69.14286 376.205841 15.111111 376.280121 10.102273 376.563568 20.375 376.772888 15.266304 376.799896 35.04348 377.286285 11.006579 377.704987 64.3153 377.77298 17.405001 377.881165 15.1875 378.06369 24.245001 379.045258 20.006578 380.692932 27.181818 382.143372 45.138512 386.088898 182.175003 387.339905 11.075 387.465393 19.666666 387.905457 84.716835 417.078217 83.0 426.259125 21.005953 426.372894 11.0 426.818909 31.03125 428.437134 37.089287 429.164703 32.573978 429.21524 45.530659 429.265106 46.165539 429.308838 88.820457 429.374481 71.951218 429.416412 101.324997 429.462524 211.594589 429.52356 76.764832 429.567627 211.445984 429.642609 99.083336 429.686401 158.242645 429.73877 60.555851 429.771332 103.882812 429.802795 63.408333 429.829437 73.934319 429.878479 26.11574 429.904205 33.920456 429.96106 37.76923 430.029663 30.009615 430.06604 42.34631 430.123474 40.0625 430.140228 47.165321 430.210358 27.020834 430.302216 116.008926 430.370667 60.038792 430.422974 102.972977 430.466217 94.001869 430.568756 120.793106 430.593933 84.375 430.650635 23.006578 430.718719 83.960106 430.752014 82.051231 430.793579 74.520836 430.835663 91.141304 430.873749 74.271736 430.990021 34.013889 431.046631 31.455645 431.098938 22.568182 431.12854 40.560184 431.205536 16.009615 431.224518 28.6 431.418182 30.008333 431.464447 26.125 431.524658 10.086538 431.618591 21.285715 431.660919 35.692307 431.842133 50.510418 431.916046 40.445652 431.965607 41.153847 432.083893 98374.53125 432.716949 393.503052 432.761688 171.995926 432.84848 207.147049 432.925354 187.697617 432.967682 179.481125 433.086395 11135.182617 433.168671 294.521729 433.224884 158.833328 433.249695 30.642677 433.295319 107.298271 433.326691 118.329544 433.385284 85.322876 433.424255 136.410721 433.494202 71.381653 433.547455 38.214287 433.574371 52.138992 433.626892 97.771072 433.64682 88.480629 433.688354 75.560486 433.717682 48.475502 433.783234 79.080185 433.828583 55.459286 433.879974 100.821426 433.92749 57.824223 433.987091 126.48214 434.087006 154.152542 434.184937 44.326614 434.27124 43.235001 434.303436 26.041666 434.362244 61.001667 434.380249 131.729706 434.411163 52.273647 434.492767 34.453705 434.572449 32.570946 434.602051 20.291666 434.654083 43.605 434.8461 10.125 434.869995 17.405001 434.913788 77.0839 435.031982 22.361111 435.07309 10.125 435.160339 60.07206 435.219025 26.142857 435.348755 57.035713 435.471832 17.333334 435.559418 14.019231 435.807098 95.018867 435.973572 29.285715 436.031921 21.009615 436.518982 68.523552 436.550385 34.0 436.650208 54.080883 436.717377 14.680555 436.792419 17.666666 437.02002 21.016666 437.13623 52.041668 437.412842 27.235294 437.434967 16.444445 438.038788 32.045456 438.060638 12.075 438.155304 23.125 438.315613 21.204546 438.905701 10.007353 439.715088 30.0 441.950226 23.03409 444.008179 10.2 446.099457 10.006579 446.925568 15.408334 447.109436 40.612499 602.911133 17.694445 611.45282 17.008333 665.805664 18.226852 829.560425 24.671297 968.05835 21.48077 995.637146 24.058823 1457.851685 17.0 1513.308472 10.666667 END IONS BEGIN IONS PEPMASS=318.091 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV676431 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Cc1ccc(NC(=O)CC2COc3ccccc3O2)cc1Cl INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722009 SCANS=14 103.055435 224.14975 103.104012 11.0 103.326668 15.482142 104.049774 106.416664 105.071182 97.5 105.090195 17.041666 105.650085 9.0 106.125282 8.45 106.490822 24.235294 106.839348 29.16 107.049576 2242.625977 107.071007 630.802979 107.102448 53.150002 107.131065 34.032143 107.149635 61.941177 107.17038 9.125 107.238869 5.017857 107.273102 10.0 107.324913 38.244999 107.350052 21.164474 109.027054 464.664856 109.556038 36.337963 111.022552 38.125 118.474411 17.520834 120.451691 15.059211 120.561829 10.666667 121.027023 790.8573 121.064507 857.413452 121.128456 12.022727 121.140182 9.166667 121.178238 10.0 121.212708 13.059211 121.238594 13.45 121.588356 15.13587 122.030907 41.408333 122.468544 60.001923 122.49157 8.125 123.044777 971.166382 123.073975 54.076923 123.091423 34.78125 123.158569 12.075 123.374649 13.166667 124.04483 139.022064 125.014999 123.112503 125.065392 6.05 128.057816 93.526314 128.090912 9.075 129.805435 16.200001 130.464233 12.0 131.047134 205.963242 131.112732 7.009615 131.192535 30.06579 131.327957 19.349138 131.379791 39.29657 131.601822 48.347221 133.063293 81.864288 133.07988 32.076923 134.089157 53.061275 134.104935 12.2 134.222214 30.013159 134.259171 59.846153 134.285324 58.920456 134.361206 68.432144 134.389587 90.416664 134.420059 15.240385 134.449417 80.001663 134.468216 104.3125 134.516525 36.066177 134.560028 46.905487 134.571548 42.816666 134.609146 22.6875 134.661133 35.25 134.731201 52.172871 134.74646 27.560184 134.803116 5.160714 134.821472 46.541668 134.857437 21.777779 134.875961 21.038794 134.890656 12.446428 134.941544 46.778847 135.00946 51.4375 135.04454 51514.839844 135.244827 70.372131 135.265289 107.753159 135.298157 78.843895 135.333023 43.869022 135.364334 58.502884 135.382263 53.44017 135.39801 82.32692 135.417526 47.537449 135.454422 49.431625 135.473495 95.190475 135.498886 30.112499 135.532364 72.599998 135.573334 95.13636 135.59993 63.88121 135.613281 39.520832 135.639984 29.142857 135.659088 85.321548 135.689453 42.965633 135.713562 44.360001 135.771011 38.142857 135.795654 43.5625 135.826874 29.003378 135.861572 7.75 135.883881 57.001762 135.91716 12.892858 135.967834 11.408334 136.015366 56.844299 136.047211 2207.233398 136.113647 36.094696 136.129333 6.5 136.153275 58.564026 136.196457 27.053572 136.236923 40.010868 136.275635 28.799999 136.342285 17.444445 136.356384 15.920455 136.386917 28.204546 136.452255 20.05921 136.492859 18.005953 136.549774 17.076923 136.561966 32.080128 136.602509 8.0 136.72142 6.446429 136.810226 6.025 136.851517 11.778846 136.9729 22.173077 136.99733 8.009615 137.311035 14.322369 137.723099 7.0 138.63504 14.183824 138.680115 8.0 138.97496 11.571428 139.246185 49.633774 139.259842 18.333334 139.301132 22.148809 139.451401 15.164474 139.600235 78.570755 139.624008 13.053572 140.025742 1322.770508 140.097351 46.666668 140.132645 14.8 140.171295 26.326612 140.212402 30.022728 140.312271 20.454546 140.34845 5.0 141.033813 1923.102539 141.084183 76.454544 141.142227 63.925632 141.202896 25.0625 141.253357 15.017858 141.297714 70.133331 141.314621 77.09375 141.347473 47.224998 141.377426 6.446429 141.508453 24.408333 141.56691 40.120098 141.587494 12.013889 141.66214 18.266304 141.740829 21.058823 141.914719 34.00658 142.00499 17.160715 142.04213 10978.350586 142.093643 304.163086 142.14917 52.009617 142.163864 33.027779 142.209351 75.3125 142.251587 19.339285 142.297562 54.761906 142.345505 51.125 142.362778 49.007141 142.412598 47.002453 142.442215 73.571426 142.453873 72.129036 142.492477 140.559052 142.588394 74.206894 142.62027 57.002193 142.695053 5.0 142.91124 8.166667 142.927872 10.0 143.044922 512.254028 143.127579 8.009615 143.148392 6.011364 143.20668 5.0 143.258118 27.041666 143.323273 12.009615 143.356705 14.0 143.473221 10.240385 143.519562 31.787163 143.677505 19.004629 143.686768 12.347222 143.765106 20.642857 144.080078 320.360046 144.177338 12.027778 144.864426 25.148809 145.088898 789.595459 145.140549 21.892857 145.227112 10.920455 145.250061 35.81686 145.277161 35.25 145.693634 6.446429 145.86673 9.041667 146.094513 51.360001 146.320862 25.387821 146.388214 9.0 148.179672 21.113636 149.05896 1036.651733 149.131332 41.133064 149.226227 5.0625 149.562317 22.605 149.718109 5.013889 150.4272 25.0 150.44841 10.006579 151.073044 108.047417 151.718445 12.164474 152.024399 322.721344 152.037003 205.606659 152.065826 35.197582 155.069641 75.040092 159.043488 450.760071 159.094604 12.125 165.045517 106.029762 165.07373 15.05 166.042206 572.232117 166.099335 9.013889 167.01944 9.007353 167.04924 206.467819 167.100662 14.05 167.166306 16.720238 167.204483 7.083333 168.020889 1659.470947 168.076019 52.025002 168.177261 34.125 168.241898 66.01786 168.301071 36.367424 168.396439 30.964285 168.479782 17.657608 169.542542 15.482142 169.746567 9.2 172.074738 91.140625 172.294342 29.219595 172.358124 5.013889 173.083954 441.297607 173.272812 18.004629 173.666855 9.166667 174.043716 107.630211 174.084808 125.800003 176.142532 15.796053 176.210388 31.625 176.604111 28.006578 176.78006 50.201923 176.885345 48.521553 176.910965 10.375 177.054657 1978.474854 177.108459 48.023937 177.138229 32.125 177.182007 13.471154 177.204407 17.28409 177.219635 18.015625 177.321304 29.245001 177.338577 19.892857 177.488403 24.006578 177.516159 15.225 177.609055 16.720238 178.055222 62.50893 178.867569 15.03125 179.179474 23.765625 180.021103 187.518402 180.057755 1391.492432 180.113098 31.025 180.22876 5.013889 180.307648 18.049999 180.541748 5.0 180.66571 14.625 184.050156 173.604446 184.088028 16.102272 190.049454 15.571428 190.626251 24.020834 191.050766 43.78125 191.064529 31.05921 192.035873 107.245689 192.055389 155.186722 192.095016 6.041667 192.391754 29.375 193.026642 164.4384 194.038742 169.696198 195.043472 39.799999 204.656021 7.0625 206.908325 13.78125 207.141922 36.625 207.252228 15.322369 207.816483 24.680555 207.969498 12.675 208.020386 88.619385 208.052902 8229.942383 208.115082 178.226349 208.161041 69.777779 208.213272 103.659813 208.243393 59.339287 208.290237 22.066668 208.320633 48.44643 208.345474 26.017857 208.368225 7.347222 208.415787 39.190475 208.450943 32.246952 208.501175 32.0 208.523651 21.875 208.58194 31.489864 208.62059 65.240669 208.656921 35.115566 208.697128 25.142443 208.787659 32.066666 209.058807 629.838928 209.190781 26.680555 210.011658 20.113636 210.063644 102.496132 210.121857 8.011364 210.319321 34.470589 212.052673 72.005684 212.245239 34.027439 212.635681 6.0 254.069992 92.14975 276.083466 25.148809 277.079041 118.259262 277.136292 14.007353 298.325531 18.200001 300.075165 149.111359 300.144226 5.083333 300.463806 25.3125 300.843842 6.446429 301.075165 40.222828 316.062775 11.142858 316.109406 28.571428 316.214325 39.125 318.089874 2019.194092 318.189484 17.920454 318.305695 12.03125 318.330536 31.014706 318.385254 9.041667 318.461121 29.219595 318.622345 7.2 319.09317 119.496559 319.67572 19.875 1432.777832 23.375 END IONS BEGIN IONS PEPMASS=346.213 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV676444 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=O=C(NC1CCCCC1)N2CCN(Cc3ccc4OCOc4c3)CC2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722010 SCANS=15 105.033188 1519.5354 107.04731 258.920624 134.202057 71.181816 134.272247 412.475403 134.29277 454.639313 134.363785 636.163452 134.391983 423.390625 134.452896 591.281128 134.522217 555.001282 134.562057 407.071442 134.584534 245.265625 134.638138 323.015869 134.668793 295.062103 134.713898 262.728546 134.793106 198.719116 134.820923 165.360855 134.871033 149.471161 134.897415 229.56105 134.922501 297.142853 134.946899 209.0 135.003632 926.947632 135.044479 726369.1875 135.434845 563.268799 135.487228 412.58252 135.51741 290.97644 135.542496 272.404449 135.577911 318.38916 135.600006 268.634857 135.618347 296.059357 135.640045 268.205139 135.672852 99.58667 135.711807 212.33989 135.761368 225.818222 135.801758 193.422226 135.845673 161.637314 135.890656 96.54052 135.926025 101.479477 135.947433 76.470039 135.966049 114.10553 136.047638 32341.255859 136.097473 1116.361206 136.154922 155.48555 136.206665 113.877136 136.283691 182.04834 136.309616 117.214233 136.330719 101.178726 136.364685 182.745956 136.401611 92.964897 136.427582 108.309845 136.470596 219.142807 136.496414 128.056503 136.517181 173.424088 136.533142 97.047478 136.571365 75.010406 136.593369 189.672729 136.615234 113.096649 136.647339 95.198166 136.670822 79.350945 136.725388 194.233093 136.761169 146.876953 136.839828 80.817169 137.031677 83.226799 137.051102 390.494354 137.507462 92.157288 137.6017 74.993233 138.046646 99.952705 138.746475 109.090912 169.132278 98.778305 210.15802 180.385681 219.810028 164.333328 219.836853 122.882355 219.882935 170.375 219.915695 153.052628 219.966751 169.285721 220.007645 132.004303 220.073242 182.568176 220.153046 75.003052 220.297806 91.841217 220.340988 100.207191 220.535797 95.19104 220.617233 104.202271 220.84108 140.011841 220.856766 96.670456 221.067291 165.035721 221.128998 128839.078125 221.640213 238.677032 221.72551 148.036194 221.774734 117.594337 221.810089 109.133781 221.863419 72.373405 221.958694 86.324715 221.981094 146.990005 222.044083 144.1689 222.131332 10099.196289 222.19429 268.441345 222.270798 92.611649 222.311829 71.300003 222.338882 89.27198 222.475922 127.040581 222.502258 135.747772 222.530945 69.592216 225.147827 105.083336 346.208313 181.077164 END IONS BEGIN IONS PEPMASS=365.15 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV676520 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=O=C(N1CCN(Cc2ccc3OCOc3c2)CC1)c4oc5ccccc5c4 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722011 SCANS=16 105.033363 542.241638 106.033745 133.234619 106.067474 38.107758 111.057518 95.703705 113.070999 429.720245 133.491791 49.272728 133.690964 35.285713 133.847595 30.013159 133.883835 28.014706 134.227615 48.113636 134.249451 97.016304 134.264633 128.213379 134.292999 167.586044 134.334488 265.016144 134.366745 310.569946 134.395844 214.066666 134.411331 259.347565 134.465591 223.796875 134.511185 198.297836 134.535492 103.321426 134.5681 182.242645 134.606247 130.471161 134.64534 102.951271 134.686493 81.680557 134.725845 165.735291 134.757614 63.959999 134.775513 72.484848 134.79541 60.358051 134.828369 71.0625 134.854248 131.248535 134.897034 90.958336 134.922592 100.073792 135.044662 269198.4375 135.403702 44.583332 135.438919 363.351898 135.465988 109.232323 135.488953 244.254623 135.50531 104.090515 135.543289 277.830292 135.573914 109.942307 135.602921 162.107346 135.61998 123.694672 135.664291 159.621552 135.71875 75.173309 135.751312 54.417858 135.77916 125.090912 135.810654 84.005341 135.848343 77.931038 135.874893 53.770988 135.89444 28.502941 135.916901 52.67157 135.936584 51.004902 135.95311 52.190475 135.988342 86.013885 135.999252 99.533157 136.0233 31.0625 136.047333 13182.612305 136.095215 463.545532 136.125809 192.746658 136.140854 138.416672 136.176514 79.282051 136.205246 119.278412 136.226547 71.272728 136.242783 123.01136 136.295471 93.889282 136.342834 74.032669 136.365829 53.152779 136.402481 87.14286 136.415649 82.002052 136.456802 43.121429 136.488861 129.55278 136.514923 73.31572 136.557861 46.408333 136.57988 34.400124 136.595093 48.932091 136.622513 30.633322 136.686707 135.470749 136.700333 77.004997 136.799652 53.75 136.858795 30.603571 136.870682 35.353825 136.899704 50.017857 136.964767 38.036289 137.033646 29.225 137.084274 43.76923 137.119461 41.002552 137.18869 47.003204 137.405228 29.875 137.687164 69.0 137.714462 35.049999 137.870056 28.390625 137.890717 68.045456 138.009171 33.027779 138.475296 39.49342 138.857239 46.778847 139.036896 41.260418 141.599564 38.090908 143.63327 42.761364 145.026749 151.222229 145.05687 28.01923 229.095398 406.075623 229.250366 28.148809 229.563538 41.040001 363.129486 30.100807 365.155609 212.07843 723.525879 38.679054 1249.047607 28.23077 1663.884766 30.333334 END IONS BEGIN IONS PEPMASS=321.013 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV676379 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COc1cccc(OCC(=O)c2ccc(Br)cc2)c1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722012 SCANS=17 107.049492 120.928574 110.035919 175.728577 110.078407 8.0 116.228378 29.0 117.903618 10.0625 118.041237 2586.810791 118.086487 75.760414 118.14164 19.266304 118.179253 46.072674 118.24173 6.5 118.315514 21.266666 118.346756 43.141304 118.478287 25.185606 118.491539 9.875 118.594315 25.892857 118.617058 15.333333 119.040726 63.5 119.419266 13.005 119.457283 38.041668 123.363319 10.035714 124.051529 578.278137 124.098579 21.0 125.059746 755.594177 125.10659 25.654411 126.063225 85.182228 128.591507 7.0 136.042908 75.063828 136.07663 5.375 136.472656 8.017858 137.059265 646.138184 137.268585 27.125 137.307022 22.022728 137.3685 20.020834 142.951309 93.25 142.989853 12.041667 151.039337 346.69809 151.089203 13.090909 151.149033 26.173077 151.179016 12.041667 151.286087 6.25 153.493408 14.027778 168.01091 52.875 168.105072 6.0 168.511276 9.041667 168.964569 2595.020508 169.035797 52.002453 169.055145 15.125 169.218246 16.53125 169.24939 46.1875 169.311783 42.174999 169.410904 21.360294 169.437546 62.49128 169.51535 28.004999 169.548386 11.059211 169.704727 7.041667 169.967896 303.803192 170.001358 18.375 181.059677 156.752655 182.941284 79.939514 183.947739 142.008591 183.974915 29.349138 184.003052 9.142858 192.958755 21.390625 196.029495 36.076923 196.088882 475.760345 196.258255 20.125 196.959473 181.481339 197.086792 41.333332 197.151489 7.025 197.964188 136.639191 209.054596 54.382355 224.077332 145.449631 224.16124 6.083333 224.400085 68.556816 224.442764 5.017857 242.660706 33.347221 242.979385 35.165985 275.006317 1283.922363 275.068085 44.666668 275.248657 34.941177 275.623383 32.041668 276.01059 31.391304 276.74588 17.375 277.221924 84.520836 287.979095 377.131226 288.045349 7.102273 288.147064 14.008333 288.98175 59.470745 303.005615 155.506943 910.076538 5.160714 END IONS BEGIN IONS PEPMASS=585.319 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV690027 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COC1=C(OCCCCOC2=CC=C(C3=NNN=N3)C=C2)C=C(C([C@@H]4[C@H]5CC=CC4)=NN(C6CCCCCC6)C5=O)C=C1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722013 SCANS=18 104.048492 59.447289 104.069565 10.166667 105.032196 54.840908 105.743126 11.5625 106.063972 451.417969 107.218239 12.5 108.043526 106.25 108.078949 11.027778 108.365097 59.694229 108.438187 69.189186 109.679016 20.200001 110.099525 77.0 110.127785 11.666667 112.112328 361.123749 112.249466 10.25 112.285706 64.085106 112.300087 20.322369 117.045753 185.366882 117.106773 22.118422 117.25782 41.066177 118.047516 146.383804 118.085464 10.0 118.653831 23.75 119.059486 446.605713 120.043045 65.432693 120.516617 22.408333 121.065468 584.553284 121.104729 29.25 121.188942 13.208333 121.215836 8.284091 121.27327 53.033333 121.434219 26.030405 122.060272 228.654541 122.109909 15.090909 124.417168 23.361111 125.057152 83.625 129.066513 182.655106 129.112152 11.142858 131.291306 11.017858 132.04126 151.917374 133.037582 96.081894 133.08754 9.0 133.485168 28.025 134.062332 150.476486 135.055405 768.158081 135.130219 30.012501 135.219177 41.010418 135.324402 15.25 135.39151 20.041666 136.058121 77.017311 140.071411 34.224998 143.085846 28.005953 145.090347 15.625 146.061386 111.636681 146.094284 15.076923 146.161209 29.575001 146.181488 16.017857 146.221359 22.681452 146.25087 40.308823 146.316483 21.245001 146.379608 24.408783 146.408661 8.347222 146.531174 30.375 146.940201 35.136364 147.055191 8914.06543 147.137985 55.299999 147.164932 43.404999 147.184662 28.03409 147.22757 24.322369 147.256439 24.349138 147.273529 42.49128 147.303268 70.100609 147.326935 30.0 147.341339 12.125 147.391068 54.240383 147.446472 19.005953 147.46759 43.010418 147.495392 24.025 147.54628 18.111841 147.564789 9.086538 147.598557 18.111111 147.646805 36.939518 147.670746 27.011364 147.716934 10.05 147.761581 15.482142 147.780396 25.015625 147.81424 23.084459 147.949615 13.027778 148.056076 371.111115 148.08786 597.970886 148.140106 15.041667 148.865463 14.571428 149.850952 26.657608 150.056168 205.004379 150.217972 16.111111 150.448547 13.166667 150.842606 12.225 151.086288 1506.840576 151.132645 34.39674 151.200302 12.111111 151.315842 20.083334 151.37326 18.799999 151.459274 16.75 151.525803 61.25 151.847214 24.011364 152.071548 69.306252 152.090576 264.090912 152.113297 35.066177 152.137924 9.025 153.389938 33.002659 159.069275 68.330696 160.077576 313.78891 160.114883 20.025 161.07019 176.560974 161.091431 159.903763 161.26593 16.09091 162.043457 18.375 162.181747 29.01923 162.748398 38.889286 163.112213 976.566101 164.106247 70.595238 166.431595 29.13032 173.071793 66.782257 173.324448 17.111841 174.090637 126.497513 174.392487 31.043478 175.065155 215.003845 176.202728 9.03125 177.088913 235.022964 178.101257 16.071428 179.104996 98.346313 179.585434 17.004999 182.163681 19.022728 186.889359 22.289286 187.10141 59.450001 187.651108 21.25 187.922882 14.035714 187.948486 15.408334 188.004196 13.05 188.028564 26.094696 188.074539 14.25 188.099365 24.289286 188.170944 32.08654 188.204346 11.066176 188.38176 20.0 188.468491 42.284092 188.538315 17.444445 188.696274 14.148809 189.06485 50.022728 189.102158 9795.43457 189.161377 230.040039 189.216507 43.032143 189.270233 40.025002 189.31839 41.100807 189.345673 115.560066 189.379227 51.440216 189.390228 62.09375 189.412857 41.889286 189.444229 59.137932 189.471268 21.326612 189.496124 18.375 189.514374 24.038794 189.605225 11.28125 189.631119 13.163462 189.670944 30.450001 189.686829 50.027027 189.760773 32.432144 189.812607 14.571428 189.835358 23.1875 189.903 12.571428 189.98407 26.888889 190.103333 447.740143 190.13913 16.799999 190.162872 9.125 190.276703 29.094696 190.358459 38.644737 190.617538 32.573978 190.797684 8.75 190.900513 13.005435 191.013885 55.884804 191.038589 11.041667 194.118256 209.508926 194.186676 12.005435 195.097778 179.320374 195.178894 25.112499 195.367661 15.889706 197.797607 23.112499 198.013245 37.680557 199.05101 115.080132 201.842148 45.640625 202.078751 85.408981 203.051514 37.532894 203.076523 16.03125 203.3862 18.5 203.549194 22.969828 203.841843 17.083334 204.052155 168.040054 214.095627 39.080128 215.431427 13.183824 215.964462 10.920455 216.059891 57.003571 216.126465 16.148809 217.063629 138.065567 217.108337 724.695618 217.529404 15.0625 217.655487 23.285715 218.111053 86.297539 218.132111 23.200001 219.076508 713.19104 219.180374 11.007353 220.170853 30.148809 220.662231 26.785715 225.10434 110.01786 226.119415 77.480263 226.890549 18.15 227.091385 160.291672 227.220428 37.083332 227.241791 15.048913 228.099609 77.28006 228.14032 32.066666 228.202545 12.005435 229.250458 10.666667 230.067688 70.578575 230.11557 100.522057 230.154846 266.0 230.600128 18.605 231.075851 404.651367 231.145599 12.0 231.488922 22.657608 232.654922 15.595589 235.086472 34.695515 239.098328 11.321428 240.060013 40.125 240.090088 28.556034 241.102707 294.001282 241.17775 8.5625 241.460297 25.289286 243.109451 124.615387 243.703766 37.136364 245.114212 160.16243 245.159485 10.446428 245.181335 10.8 246.086365 52.23077 247.182297 53.469444 250.122635 135.711029 251.078934 34.265625 251.565643 42.565216 251.609253 8.102273 252.07869 77.259613 252.110458 18.471153 253.096069 131.414215 253.234833 8.45 254.085602 145.296875 254.842377 12.1 255.084961 30.78125 255.109406 130.006104 256.088928 54.924999 257.126984 312.669434 266.088074 69.060814 267.107391 23.349138 267.981384 8.2 268.095032 242.541672 268.167877 74.26651 268.391541 14.889706 268.437134 20.058823 268.978912 26.052631 269.024689 27.032143 269.121002 44.197582 270.099854 277.836761 270.163635 8.0 270.241394 21.416666 270.7742 25.657608 271.105194 419.986328 271.174255 19.009615 271.414673 59.23148 271.525909 22.961956 271.797546 34.113636 271.838287 20.225 272.113983 263.976746 272.407501 13.041667 272.432373 10.920455 272.602875 13.444445 273.123016 5192.464844 273.236633 65.190475 273.273865 81.728897 273.321838 40.657608 273.419922 42.487904 273.436554 47.107143 273.541473 69.021225 273.586517 56.934322 273.672302 20.100807 273.730743 19.321428 273.856506 12.164474 274.123291 202.249359 274.170349 11.0 274.970886 18.5 275.170776 13.28125 276.598053 14.090909 277.698486 12.006579 279.121307 49.083332 279.144135 72.008331 279.196289 9.009615 280.639709 8.017858 282.123749 63.777985 283.111725 224.507843 283.163605 14.142858 283.491394 44.200001 283.761627 40.142857 283.920563 9.240385 284.165497 53.125 285.123077 2010.116699 285.192902 119.900002 285.243652 11.666667 285.625214 47.445 285.644958 46.0 285.74649 34.515244 285.78891 41.025002 285.933319 11.102273 286.125824 286.480042 286.192596 38.065788 286.262787 32.140625 286.282318 21.720238 286.364319 22.6875 287.299683 17.041666 295.127289 220.358032 296.123566 57.107456 296.149261 192.606659 297.530731 28.532894 298.114319 45.310345 298.137054 12.556818 299.134888 108.07692 299.160156 43.020832 300.141998 107.23214 310.110199 80.18409 310.144623 95.130882 310.652039 23.375 311.138489 325.086853 311.212006 12.022727 311.347717 52.080357 312.137146 114.816666 312.182861 24.440218 312.594452 27.0 313.163452 248.385361 313.222168 18.025 313.351593 69.014999 314.23999 22.445 324.816925 24.084459 325.149139 35.107758 325.166046 22.160715 325.19046 32.025002 325.306244 23.765625 325.350525 21.568182 325.563507 26.289286 325.638824 12.011364 326.015625 16.007353 326.223602 20.020834 326.556091 21.0 326.61911 29.006578 326.751282 35.760136 327.123718 22.6875 327.170227 5761.48584 327.31781 61.719341 327.361603 120.065575 327.414062 14.5625 327.48877 22.6875 327.608734 99.160713 327.633789 43.404999 327.673798 12.0 327.788055 32.360294 327.866058 19.408333 327.921844 8.125 327.967438 37.8125 328.144867 75.885872 328.172974 402.274994 328.269226 24.125 328.35675 11.05 328.387207 31.125 328.873779 29.002907 329.801178 34.0625 330.822449 8.0 338.148254 39.360294 338.392731 19.225 338.431244 20.521551 339.202698 92.680855 339.225281 57.25 347.136749 81.224998 350.61618 9.875 353.157654 41.6875 353.220276 49.195312 355.175201 59.326923 355.4534 23.003571 355.886414 38.11842 360.130127 39.900002 364.139557 104.682693 365.184753 105.485214 366.188904 773.827026 366.294556 8.45 366.378876 21.657608 366.407837 8.2 366.525146 27.007353 366.544922 21.1875 366.724792 32.034092 366.904724 38.16346 367.200012 488.680328 367.824829 45.013157 368.202972 128.85141 368.25824 32.307693 369.179901 101.432434 369.218109 552.895081 369.274231 37.025002 369.755524 19.003378 370.219086 122.523552 370.271149 14.532895 372.497192 15.041667 373.105499 119.227112 374.14386 9.086538 375.175262 11.041667 376.117401 78.414215 376.244171 66.816864 377.699432 22.692308 379.17215 169.924622 379.35022 25.0 381.178436 29.875 381.215973 767.805847 381.297546 25.09091 381.332733 16.28409 381.508087 29.016666 381.551453 16.53125 381.600891 42.113636 381.69928 9.45 381.858887 42.805 382.085999 22.816668 382.225861 93.80278 382.253204 32.520161 387.662079 12.111111 387.888184 21.055555 388.200104 80.911293 388.861755 21.0 390.136719 80.240387 390.173462 15.086538 390.22998 131.82843 390.905426 21.0 391.150452 134.542603 391.281189 29.692308 392.209991 13.148809 393.099304 34.200001 393.148529 62.440067 396.255463 32.761364 398.183685 46.57143 401.179596 202.613373 404.181183 45.761364 404.205383 30.875 404.388214 32.570946 404.439972 21.694445 404.542053 30.025 404.730377 19.444445 404.977386 18.005953 405.151062 42.23148 405.27829 42.521553 405.692078 42.625 405.809875 19.657608 406.314362 70.005951 407.171753 3464.609131 407.256836 80.859695 407.292145 101.321602 407.352905 33.003048 407.606201 23.142857 407.644348 17.5 407.729767 22.008333 407.759094 18.347221 407.79538 28.190475 407.887299 26.692308 408.010986 9.225 408.098297 52.351746 408.17453 264.130371 408.246063 86.289383 408.449005 14.027778 408.533417 29.004032 408.633057 30.322369 408.928162 26.455645 409.652222 9.009615 410.11084 22.23077 412.453247 8.083333 414.185333 78.002777 414.298676 14.075 414.779541 21.918478 415.664215 59.535 416.135132 17.444445 416.198944 467.132233 416.307495 38.227272 416.418671 20.058823 416.645905 28.004032 416.858948 14.053572 417.200378 52.605 417.337921 11.006579 417.498505 22.458334 417.939331 8.166667 418.147858 94.375 418.210632 1364.006348 418.289886 62.358051 418.330627 36.013157 418.394653 39.335316 418.480957 19.113636 418.569641 16.333334 418.729187 10.0 418.811066 11.625 418.903625 20.25 419.021118 44.198528 419.214661 237.988235 419.574677 43.047619 419.593811 15.041667 420.012054 26.265625 420.214966 53.25 420.41098 24.107143 420.496582 10.0 420.596619 17.568182 420.779694 31.571428 420.804565 36.680557 420.917603 23.015625 421.090729 50.462837 421.242706 42.148811 421.811768 19.339285 423.264191 4240.752441 423.390869 58.125 423.462402 31.211206 423.491028 47.04348 423.55014 36.349136 423.598633 17.4 423.641449 40.461067 423.67804 38.315788 423.748871 22.174999 423.835297 47.75 423.900238 24.337963 423.937286 27.471153 424.049438 22.605 424.268311 905.449951 424.379333 16.020834 424.536285 12.284091 425.053986 8.025 425.96814 20.625 426.028656 27.605 426.173492 68.137932 426.510803 39.840115 426.697418 16.071428 427.09552 24.225 427.17984 59.190475 427.531464 17.083334 428.172943 119.17308 428.258331 12.0 429.179443 176.266663 430.678375 21.892857 430.933594 50.021225 431.193939 799.976318 431.277191 10.0625 431.352539 22.5625 431.409088 34.445 431.510223 19.48077 431.533203 56.007355 431.555603 49.84375 431.642609 9.25 431.717072 29.53125 431.735565 23.016666 431.800629 14.022727 431.890045 43.0 431.943024 9.5625 432.199646 325.249542 432.221832 193.042557 432.316315 9.5625 432.55011 28.720238 432.740631 29.053572 433.220337 762.601624 433.981812 31.454546 434.210205 272.35556 434.291138 22.15 435.226624 276.950806 435.826599 20.5625 440.563263 35.013889 441.524048 10.125 442.133698 13.125 442.624939 9.556818 443.206665 324.077667 443.598969 24.349138 444.191589 2985.960205 444.277802 58.473682 444.354828 100.878906 444.428345 39.102272 444.507751 36.432144 444.579803 8.102273 444.630035 20.657608 444.662201 26.852272 444.823273 33.926281 444.990387 61.782406 445.193298 300.258789 445.291168 33.557693 445.314056 10.556818 445.38855 21.05921 445.44809 8.025 445.491455 9.240385 445.792694 11.166667 446.071625 30.842106 446.210205 456.731354 446.263367 36.375 446.299561 22.0 446.328949 13.164474 446.563965 8.0 446.689178 27.408783 447.108398 28.0 447.212128 58.799999 447.757477 24.557692 448.9198 13.0 451.466705 27.487904 454.955017 15.005435 457.271484 14.778846 457.369934 28.306818 457.675018 36.592594 458.088654 54.326923 458.144043 43.315788 458.174042 43.034092 458.23407 31.225 458.289673 102.347221 458.334686 108.778847 458.376404 129.712036 458.438843 123.760132 458.471344 116.072578 458.505615 77.592102 458.565979 58.020832 458.604553 65.219597 458.67337 65.541664 458.724548 88.002357 458.816132 24.5 458.873871 51.454544 458.911194 124.003845 458.932159 81.047623 458.981354 60.025002 459.038055 10.006579 459.106567 40.489864 459.199188 150.868637 459.2854 73.142609 459.378052 41.038792 459.432709 88.17794 459.569641 51.595589 459.597382 45.308674 459.655853 16.471153 459.686798 24.045 459.722778 36.183823 459.806122 30.030405 459.914795 79.979652 459.944366 38.224998 459.990845 23.125 460.022522 10.03125 460.197113 162.128204 460.268799 12.360294 460.306549 21.035715 460.373291 23.173077 460.43396 46.30682 460.518311 72.889282 460.557251 75.778847 460.587982 38.32143 460.672607 23.482143 460.881775 25.692308 460.963287 23.006578 460.99295 25.765625 461.095001 36.6875 461.217957 77566.945312 461.68042 262.441864 461.734314 97.025002 461.810211 181.34079 461.890411 173.649994 461.920746 92.638885 461.99408 139.735016 462.045959 129.885574 462.084717 131.679352 462.128448 85.115059 462.17041 196.99321 462.220795 12156.577148 462.318512 217.303345 462.385315 123.853722 462.446381 90.462463 462.506042 70.287766 462.565094 133.625748 462.608276 50.771847 462.656128 88.035507 462.699646 61.48896 462.750061 33.350426 462.793823 205.740601 462.876923 52.208332 462.935547 83.002274 462.960693 82.83799 462.982361 64.086311 463.053986 123.744263 463.08963 58.0 463.150299 70.092857 463.183594 63.614796 463.214386 53.004032 463.292847 114.348839 463.344238 19.984312 463.421783 37.57143 463.491333 26.289286 463.515076 12.25 463.551239 32.224998 463.60202 19.28125 463.641144 26.0 463.693573 24.049999 463.790985 33.0 463.813446 9.009615 463.850861 28.076923 463.887024 43.521553 463.90387 39.115742 463.978851 30.191177 464.038269 15.090909 464.195984 19.595589 464.235718 23.125 464.320557 12.041667 464.383179 56.326614 464.503021 11.025 464.600006 10.017858 464.653168 17.4 464.677887 15.125 464.749878 11.2 465.065308 9.125 465.333191 33.449074 465.55191 25.183823 465.613403 10.007353 465.866394 30.471153 465.898712 16.048914 466.409515 9.086538 466.529724 44.653225 466.798187 11.125 466.838501 17.011364 467.416046 8.083333 467.688751 21.014706 467.834412 17.875 468.117523 17.307692 468.688873 10.0 469.073059 22.048914 469.486084 22.408333 470.12854 8.102273 470.528442 22.084459 472.061646 13.322369 473.392639 26.027779 473.455231 20.111841 473.945679 9.0 473.975983 29.086538 474.119904 18.006578 475.258026 299.015381 475.322296 15.163462 475.65036 26.482143 476.152252 22.11574 476.185608 58.580647 476.359375 17.361111 478.362671 10.25 478.866089 12.408334 479.582245 20.405001 484.306122 92.702583 486.003418 15.164474 486.189728 9.284091 486.226074 54.115566 486.333252 8.008333 487.147034 37.761906 487.258575 71.382355 487.300476 14.009615 487.431488 49.820454 487.845856 11.208333 488.248322 45.485294 488.640198 33.882355 488.791473 9.007353 488.823059 20.532894 489.168121 14.111111 489.223785 2884.063965 489.342896 59.920456 489.460541 21.657608 489.528503 15.363636 489.559937 38.160713 489.707214 41.003204 489.731567 54.420456 489.77652 30.149391 489.830658 35.960106 489.935059 50.722221 490.086212 33.347221 490.11496 23.692308 490.22757 381.22226 490.300537 16.532894 490.393372 63.11842 490.76297 13.595589 490.839813 15.625 491.140259 32.0 492.249481 8.086538 497.295685 50.44643 503.263245 376.875 503.375916 27.0 503.435486 11.347222 503.772552 30.038794 503.958954 15.041667 504.11615 24.003048 504.139679 40.333332 504.233337 17.004032 504.257141 104.046051 504.382111 38.721153 504.671661 25.35 523.645996 37.889286 526.137268 19.004311 526.18512 10.027778 526.911621 31.002777 529.305847 3340.767578 529.424316 72.247948 529.498047 16.571428 529.538879 28.025 529.567139 42.390625 529.643921 58.5 529.715393 48.44643 529.760193 38.240383 529.782471 36.003571 529.815735 19.595589 529.902283 66.052963 530.095154 59.335316 530.166016 8.083333 530.251587 18.008333 530.309692 701.983459 530.397766 28.446428 530.719849 12.027778 530.752563 12.675 530.920471 43.84375 531.04718 16.0 531.268921 8.75 531.306824 62.457142 531.589722 12.75 531.812561 38.227272 532.822388 48.0 533.351868 19.226852 535.604004 15.25 537.664551 11.166667 540.283752 959.704041 540.385742 11.284091 540.559387 17.818182 540.623901 21.235294 540.716797 60.5 540.979675 42.310345 541.021362 24.75 541.287842 303.091675 541.376282 12.086538 541.667725 18.025 542.299561 59.002048 546.374146 10.0 549.566589 14.0 553.545715 28.390625 553.660217 24.027779 553.733887 59.002048 553.844238 70.142609 553.897278 23.102272 553.927063 55.561047 553.974792 22.53125 554.03009 34.160713 554.059814 39.520832 554.099121 28.694445 554.251404 42.852272 554.372009 39.05357 554.447266 20.086538 554.498657 14.8 554.585693 9.142858 554.65802 66.888885 554.717102 47.160088 554.757996 62.037037 554.843201 27.76923 554.881042 13.321428 554.946289 17.520834 555.002563 51.0 555.076782 15.025 555.101929 29.570946 555.145203 17.321428 555.265869 28.132353 555.388855 28.190475 555.487244 24.038794 555.552856 13.0 555.602234 11.05 555.71698 44.06649 555.948669 16.9 556.012146 42.097221 556.038879 26.844999 556.116943 38.625 556.143982 75.169945 556.211548 21.361111 556.239929 21.471153 556.842834 11.025 556.898499 48.002274 557.311707 31830.333984 557.489563 281.597015 557.538818 216.125 557.611572 207.761902 557.687134 128.072586 557.718201 101.734756 557.78418 118.775642 557.844543 143.066406 557.891602 126.020836 557.951416 212.404816 558.049683 126.455643 558.088684 48.361111 558.193298 90.285713 558.247131 106.851418 558.31427 6887.113281 558.435669 180.815002 558.513855 114.333336 558.584106 65.428574 558.6297 114.699997 558.697144 59.49128 558.732727 91.032143 558.769714 56.160713 558.810242 57.926281 558.858704 85.324997 558.903564 44.025002 558.964111 63.68182 559.027405 57.00658 559.078369 99.658783 559.153564 105.041664 559.233154 11.571428 559.280151 107.694229 559.316956 74.235291 559.397156 30.235294 559.552551 13.78125 559.652161 20.183823 559.739197 70.456818 559.842773 10.471154 559.875244 27.875 559.926392 9.8 560.063782 39.034092 560.174011 42.734756 560.236755 33.136112 560.310852 8.0 560.521423 73.555557 560.943848 10.666667 561.044067 10.0 561.439636 9.03125 563.010071 29.694445 563.46936 8.0 569.085388 10.471154 574.888977 14.78125 575.669678 11.571428 579.043396 14.005953 580.718933 12.208333 581.163391 9.240385 581.347595 40.685974 581.392517 22.361111 581.431824 15.053572 581.526306 26.025 581.557922 33.076923 581.60614 12.0 581.649963 70.0 581.72644 53.150002 581.780945 33.892857 581.819885 52.111362 581.894592 73.036293 581.953552 23.889706 582.019165 29.0 582.065063 43.16346 582.164001 26.25 582.27478 44.404999 582.362793 17.208334 582.424988 24.923077 582.523193 43.004631 582.657227 26.004032 582.674438 26.266304 582.824768 13.05 582.884583 15.183824 583.043579 23.016666 583.36377 77.657898 583.39502 31.360294 583.432007 19.78125 583.505798 25.083334 583.530945 20.004999 583.607544 13.0625 583.715576 12.408334 583.774658 22.0 584.045898 24.28125 584.127747 33.06649 584.161377 14.025 584.247253 29.818182 584.329346 43.469444 584.422119 26.160715 584.770081 32.361111 584.859985 49.055557 585.010986 24.603571 585.162476 16.173077 585.317505 32950.429688 585.575073 107.130356 585.624146 221.023499 585.670959 107.79937 585.708252 33.92857 585.783081 130.643158 585.871155 89.451859 585.91449 123.116974 585.960205 65.877975 586.047302 103.748856 586.091064 105.49511 586.20636 93.4375 586.320618 6376.777344 586.466675 129.24054 586.571716 87.303291 586.603027 40.239639 586.646362 151.28067 586.705078 45.113739 586.769775 18.825966 586.822876 55.952702 586.856018 49.791084 586.89563 49.463943 586.957458 56.779411 587.062439 13.446428 587.134216 30.75 587.21344 26.0 587.309326 100.480263 587.371704 46.408783 587.411743 37.450001 587.49762 13.0 587.647644 16.568182 587.706543 32.111111 587.74939 45.493851 587.808228 18.568182 587.841797 10.240385 588.035461 37.5 588.094971 36.038792 588.309998 9.0 588.492554 33.08654 588.530151 20.654411 588.687439 35.455647 588.837524 23.640152 588.912354 9.45 589.116516 24.066668 589.335938 36.799999 589.496155 24.603571 589.771667 17.408333 590.021423 14.625 590.189026 10.0 593.001892 21.408333 602.900146 9.007353 611.440186 29.779411 648.077454 17.1 764.966064 10.0 793.156921 20.160715 END IONS BEGIN IONS PEPMASS=310.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV019189 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Cc1ccc2c(NC(=O)C23NN=C(S3)c4ccccc4)c1C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722014 SCANS=19 103.040146 51.370369 104.049271 785.493469 104.094193 30.003048 105.053032 166.401093 118.060989 48.002552 118.443802 18.225 118.473366 11.009615 118.496826 18.225 118.622803 12.183824 118.682755 29.694445 118.878899 10.0 119.060768 8212.418945 119.106918 220.052353 119.148163 55.097828 119.169266 6.625 119.197746 26.036291 119.222733 56.227272 119.25853 26.004032 119.277954 60.01923 119.315529 20.020834 119.342484 69.755135 119.353531 31.089285 119.399574 19.844999 119.452148 14.208333 119.467583 24.07622 119.509346 19.066177 119.545113 30.361111 119.6045 71.153847 119.634956 9.0 119.691544 9.45 119.725914 12.375 119.759537 60.875 120.04631 15.125 120.19165 23.125 120.263725 33.107758 120.309616 16.28125 120.336998 21.571428 120.351425 20.048914 120.386116 60.320652 120.428848 35.016666 120.450676 31.0 120.488991 11.0 120.522728 37.592106 120.549309 53.814816 120.589493 59.349998 120.64888 42.200001 120.666016 5.025 120.691452 29.349138 120.758232 23.0 120.806236 17.818182 120.855759 9.05 120.920326 20.083334 120.979607 96.025002 121.010941 26016.335938 121.057991 797.827148 121.104919 17.698729 121.163857 107.691231 121.184662 73.262276 121.194183 78.752548 121.225586 120.147476 121.26825 60.0 121.308838 45.896278 121.331497 33.0 121.362053 42.736027 121.37339 27.545555 121.396019 83.137932 121.4263 22.005434 121.442993 33.540001 121.469505 32.408333 121.506035 38.44643 121.532677 19.0 121.565262 29.367647 121.593651 24.892857 121.610512 30.416666 121.690956 7.017857 121.705856 21.142857 121.900612 30.671297 121.912781 28.458334 122.012863 1446.651123 122.044449 80.056252 122.073593 13.5625 122.113495 27.428572 122.190277 8.0 122.221352 10.471154 122.276512 15.8 122.375839 51.959999 122.421249 24.266666 122.533363 57.820454 122.621498 15.363636 123.296661 40.333332 123.323654 8.0 123.435661 22.405001 123.548172 37.416668 124.339912 12.0 124.979019 21.363636 137.621002 33.066666 138.032425 188.785721 144.436966 6.013889 145.07576 727.344055 145.127686 29.40909 145.326096 10.680555 146.081436 182.028564 146.114243 23.6 172.435928 16.0 173.070999 2077.253418 173.144745 23.307692 173.196091 25.785715 173.285385 32.900002 173.337524 8.45 173.364578 28.27174 173.584534 14.025 173.672684 14.008333 174.074936 329.437866 174.171738 14.204545 174.194611 17.568182 174.764542 32.165539 175.141876 14.0 179.063202 377.508759 179.119232 17.520834 276.115356 102.637192 280.592865 11.111111 280.610352 5.0 282.10257 251.784622 282.36145 27.515244 282.414062 19.307692 282.566162 13.011364 283.10376 149.61232 283.146118 15.125 283.18631 7.017857 283.939148 14.5 285.260773 29.571428 310.100891 446.060822 310.199829 11.0 310.481781 38.737244 310.864563 44.173782 END IONS BEGIN IONS PEPMASS=322.087 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV652003 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=OB1OCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc12 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722015 SCANS=20 100.210602 143.449768 101.596878 54.444672 102.033478 420.788635 105.048393 228.200714 106.052696 101.408981 106.073273 16.363636 106.507324 22.816668 106.52523 13.005953 106.579201 24.728449 106.589874 51.114285 106.633049 17.009615 106.798553 32.852272 106.946236 34.003204 107.048759 8183.362305 107.091934 182.349213 107.125107 56.889286 107.172363 51.166668 107.194115 13.142858 107.240074 31.450001 107.260521 23.5625 107.303375 65.401665 107.331078 37.155769 107.352837 74.242813 107.381546 13.0 107.444801 94.625 107.474861 21.142857 107.514435 45.842106 107.573082 21.049999 107.600784 18.674999 107.622681 37.404999 107.695419 22.416666 107.734589 14.2 108.052582 707.53186 109.04467 398.967529 109.206131 29.285715 120.043007 255.623367 120.084839 22.113636 122.657288 19.446428 123.028534 18.0 125.018867 121.695511 125.406967 29.125 129.304901 26.086538 129.321259 15.13587 129.735535 15.694445 130.028229 7373.321289 130.076553 150.81395 130.1203 83.01667 130.145828 20.017857 130.18689 42.100807 130.205032 23.11574 130.234253 89.560066 130.276505 13.048913 130.340271 43.222221 130.387711 43.111362 130.411545 33.142441 130.420059 18.321428 130.460571 29.083334 130.54277 14.011364 130.916656 41.632812 131.030594 550.448486 131.221039 27.025 131.53035 27.011906 132.025406 48.18182 132.049057 1658.890259 132.100464 49.695515 132.123093 17.125 132.145523 23.066668 132.159821 53.833332 132.201523 28.0 132.27243 96.002663 132.307098 39.32143 132.350189 57.011906 132.360672 43.440216 132.381485 69.131493 132.407547 64.922752 132.444611 35.520832 132.484085 64.120094 132.494385 56.01923 132.526154 38.125 132.605835 16.291666 132.645935 15.4 132.75827 33.432144 132.783325 26.455645 132.818069 18.041666 132.832428 15.8 132.930557 30.0625 132.958633 23.100807 133.002762 33.054825 133.04541 38569.542969 133.09465 976.854675 133.194946 107.07753 133.207748 142.012024 133.237381 125.954506 133.278107 69.67009 133.300903 94.714729 133.33017 104.287392 133.354233 83.106865 133.383545 88.336342 133.393921 35.407272 133.431503 89.041389 133.460632 99.614975 133.471893 63.324017 133.519089 146.396362 133.544556 22.78591 133.56601 30.062662 133.586868 24.338158 133.603699 36.185608 133.639282 22.361111 133.672821 63.765625 133.730133 26.898504 133.748764 31.454546 133.849167 14.446428 133.884308 38.280174 133.895432 32.845001 133.921906 19.347221 134.048935 1927.333374 134.09964 65.031715 134.112457 18.027779 134.184418 18.240385 134.290436 36.011906 134.311783 38.520832 134.406174 13.680555 134.488434 50.408333 134.69252 33.5625 134.800537 26.285715 134.926331 27.6875 135.566422 23.041666 135.676208 16.01923 135.700409 20.111111 144.273911 26.560184 144.328278 39.859695 144.357391 28.083334 144.445084 31.003788 144.487045 16.011364 144.507812 14.148809 144.708633 33.737244 144.78154 14.2 144.825836 18.204546 145.025345 5342.562988 145.074066 118.625 145.109406 49.81818 145.216614 13.595589 145.279022 23.008333 145.302322 43.674999 145.375397 22.208334 145.429993 28.568182 145.450531 16.360294 145.49231 45.001923 145.524536 38.005951 145.679398 17.875 146.029572 238.449081 147.682846 13.240385 151.055084 413.122101 151.118576 19.125 153.037857 145.032257 153.075043 13.0 153.762009 24.041666 158.577377 28.226852 161.050903 73.0625 167.207443 30.532894 167.393433 13.03125 171.439575 16.125 171.56871 19.440218 171.908447 20.25 171.993851 123.882462 172.035721 523.688599 172.081421 69.227272 172.141724 115.061867 172.175125 83.157051 172.20694 75.117645 172.232162 112.400002 172.270599 59.0 172.29361 77.494865 172.328537 50.025002 172.371552 54.674999 172.426132 41.140625 172.451279 28.777779 172.494415 147.635208 172.546341 99.586037 172.611053 24.408333 172.659668 18.164474 172.700775 39.047619 172.741898 20.05921 172.755646 31.049999 172.778427 47.013157 172.815308 16.041666 172.842545 22.045 172.874512 69.003204 172.915726 13.041667 172.970276 79.2192 173.020508 94522.242188 173.396011 117.849396 173.440277 181.841309 173.502335 46.162758 173.536911 94.77285 173.585953 98.787514 173.601334 47.201576 173.646011 231.960999 173.667175 95.065788 173.71521 68.490387 173.73082 35.559525 173.75882 77.173615 173.78894 105.065216 173.819595 25.125 173.840424 39.224998 173.85463 35.211208 173.891144 15.240385 173.928619 34.090908 173.97879 73.053574 174.024078 5252.782715 174.075241 228.455414 174.153381 45.736111 174.203644 29.612499 174.231186 14.075 174.257278 20.005434 174.309143 116.086266 174.356628 50.463913 174.37471 64.675644 174.392578 65.449661 174.414658 40.813309 174.429749 17.321428 174.508835 47.900864 174.534424 65.0 174.580032 36.285713 174.593399 29.245689 174.672333 18.05921 174.78772 21.25 174.902435 54.673508 174.920959 14.05 175.059021 20.4 175.2061 31.541666 175.229141 22.080128 175.27919 48.840115 175.570099 13.005435 175.815826 27.160715 175.853027 20.19758 176.04985 27.13032 176.1754 50.297619 177.749985 35.25 178.216827 25.041666 181.039749 70.0625 181.065201 105.160088 183.058929 50.716835 183.244583 14.005953 183.824615 18.918478 190.057724 198.599625 190.093826 18.007353 190.607315 36.473682 191.06398 33.02206 191.074951 23.889706 191.399734 21.0 196.052292 72.003571 196.078522 16.027779 207.528992 22.289286 208.055405 57.09 208.306229 36.406914 209.271225 25.521551 209.397797 38.227272 209.864151 28.347221 209.931366 37.662235 210.072906 330.404999 210.264893 35.33654 210.37233 59.884804 210.480942 22.0 210.528061 21.84091 210.597107 24.852272 210.78125 58.134434 211.078918 8773.395508 211.14032 143.680557 211.193222 27.071428 211.212082 54.34375 211.234329 39.941177 211.27919 27.0 211.309555 27.020834 211.36731 43.449074 211.38797 55.44643 211.418488 40.901318 211.450165 65.037041 211.557907 45.349136 211.58728 21.102272 211.641113 67.428574 211.678574 37.160713 211.720383 17.78125 211.910431 20.720238 211.921906 22.03409 212.081879 635.673767 212.144806 16.1875 212.20079 93.642044 212.266449 25.025 212.748367 33.30682 212.885284 25.387821 213.033096 48.273647 213.733841 17.007353 215.818695 16.9 218.055817 118.388062 225.915787 106.679054 229.454086 21.041666 234.186325 18.480263 235.48085 13.125 236.058792 60.63158 236.313873 27.721153 236.404816 18.0 236.611328 36.205002 236.661636 19.6 236.679276 55.686405 236.754745 73.004036 236.796478 16.200001 236.934021 17.5 236.964615 18.799999 237.106064 24.066668 237.181915 34.164474 237.352661 20.782408 237.5793 18.242647 237.727905 14.13587 237.994965 74.247948 238.065765 18700.167969 238.131302 381.024811 238.168137 108.058334 238.226517 203.190475 238.275055 104.097221 238.297943 91.002274 238.353241 63.644737 238.379425 82.030304 238.395523 119.785713 238.441132 44.760136 238.479446 26.640152 238.532791 70.089287 238.561844 104.155769 238.637558 72.375 238.65509 50.907257 238.709305 17.892857 238.742355 40.017857 238.769699 31.842106 238.898987 20.844999 238.920227 39.275002 239.067444 2968.841064 239.132294 37.782406 239.291931 47.246952 239.423431 34.347221 239.493713 21.680555 239.524124 17.111841 239.592712 15.086538 240.072052 75.438377 240.091278 39.047619 240.589447 27.75 241.411087 25.083334 242.216171 14.083333 243.465439 19.674999 244.751144 19.571428 252.011749 28.015625 252.061432 396.345642 252.735626 20.164474 252.840927 45.975807 256.471741 31.802778 256.504944 19.322369 256.560913 16.363636 256.599854 21.48077 256.654785 27.102272 256.706604 85.321808 256.729126 48.583332 256.771851 42.0625 256.824066 53.26651 256.851959 21.78125 256.894836 30.520834 256.930695 59.349998 256.967865 17.0 257.007507 35.0625 257.0495 41.892857 257.170044 29.321428 257.520264 28.15 257.572662 16.53125 257.710144 29.0625 257.770142 28.556034 257.933929 16.013889 258.014709 105.222366 258.07196 19981.488281 258.140167 398.609894 258.183167 115.223213 258.214691 157.15715 258.255341 72.888885 258.290649 71.007355 258.330048 135.432892 258.371399 85.515625 258.421265 99.494865 258.479401 113.0 258.549896 29.375 258.574677 18.333334 258.621948 18.041666 258.648895 24.0 258.6828 80.314133 258.700439 14.083333 258.743683 41.307693 258.785156 56.669117 258.834137 49.084015 258.873016 14.086538 258.907013 49.431122 258.926941 78.56144 258.962708 63.0 258.99707 65.986938 259.075714 1759.020264 259.175568 61.138699 259.217377 54.142242 259.257416 53.557693 259.283508 86.022224 259.326721 24.0 259.427582 15.004311 259.461609 24.174999 259.489319 27.226852 259.528534 60.048077 259.562103 36.149391 259.909576 18.009615 260.085083 68.5 260.17099 24.041666 260.380951 34.367645 260.460846 32.232143 260.977203 50.200001 262.069153 93.045456 265.645203 40.003571 271.810211 35.29657 272.065613 317.329651 272.115143 24.004999 276.013458 63.0 276.302521 15.164474 276.3396 16.0 276.382599 16.0 276.437378 45.920456 276.459167 68.339287 276.498901 48.080128 276.551483 16.720238 276.608795 77.5 276.643829 31.049999 276.726624 25.28409 277.008942 37.768616 277.03598 61.594387 277.402374 17.440218 277.431366 27.094696 277.519348 34.799999 277.558868 32.026161 277.693298 16.200001 277.715271 27.025 277.840668 33.205002 277.871918 34.210526 277.953583 18.918478 278.078033 29329.005859 278.149689 492.375 278.245422 80.160713 278.286621 92.092499 278.338013 251.390305 278.369751 156.676865 278.410919 102.187378 278.440887 91.7659 278.506744 151.811523 278.591614 135.589233 278.625946 38.093796 278.682617 57.269413 278.70163 53.557995 278.752441 94.217155 278.792542 77.442307 278.841461 53.063774 278.887177 89.297623 278.944153 31.347221 279.004272 86.349136 279.080902 2823.028564 279.191803 38.226387 279.230804 36.07143 279.287018 31.280172 279.312439 16.71875 279.346405 19.28125 279.418915 59.349136 279.498627 20.017857 279.559448 18.322369 279.576111 19.285715 279.650818 30.25 279.667053 28.6 279.794861 30.532608 279.931122 41.432144 279.969452 20.025 280.034943 21.132353 280.077209 43.005001 280.104462 27.918478 280.155792 33.789131 280.196533 19.910767 280.208191 39.177631 280.281555 75.009613 280.319855 50.550018 280.352203 135.529144 280.414337 80.30175 280.445038 134.758682 280.493195 167.044891 280.561981 111.148148 280.595886 105.446426 280.623779 107.736115 280.651123 139.226852 280.682007 104.008331 280.72168 156.214905 280.751099 98.19104 280.775391 38.666668 280.823914 79.925003 280.842621 50.49128 280.867706 37.875 280.926239 93.035713 280.973938 87.454544 281.027191 68.449997 281.075256 141.92308 281.144684 25.208334 281.2341 68.0 281.253082 69.544495 281.29718 41.240383 281.344147 76.072578 281.366486 76.273651 281.407318 38.408333 281.433594 76.275002 281.482971 77.260872 281.516876 57.066666 281.545135 45.142857 281.581757 104.697784 281.61731 57.017307 281.651337 23.532894 281.707458 43.5 281.748596 32.520832 281.795044 37.722221 281.893677 25.004629 281.997711 63.529411 282.073486 132200.59375 282.584778 173.750259 282.636017 197.445435 282.730804 198.657516 282.772552 133.14296 282.809174 91.821098 282.847839 94.941208 282.884308 55.429665 282.908417 34.030357 282.941467 97.41391 282.974457 37.32682 283.009369 100.348602 283.07666 12490.37793 283.217743 85.608696 283.238922 97.027962 283.300964 53.33152 283.352478 28.117994 283.379944 83.133453 283.410248 121.595734 283.44812 63.943771 283.485596 56.906544 283.537903 40.902454 283.561523 51.700901 283.628784 85.245689 283.650085 83.506454 283.691132 38.152992 283.743011 61.017857 283.794678 82.209915 283.853973 20.151493 283.894165 51.960106 283.923462 40.025002 283.977051 25.005953 283.989716 21.102272 284.049591 125.275002 284.092621 15.146341 284.13269 14.57622 284.177338 56.42857 284.259521 60.117645 284.340668 16.0 284.438599 37.041668 284.493225 42.165985 284.517059 21.521551 284.663544 39.531864 284.823242 20.360294 285.003021 20.521551 285.092194 17.657608 285.397522 22.007353 285.415253 22.014706 285.751892 23.805 285.779755 31.140625 285.824615 15.041667 285.943268 15.595589 286.215179 36.431122 286.297577 15.0 286.573059 17.125 286.940857 147.001312 287.164673 49.174999 287.179962 39.0 287.637604 39.44643 287.788879 32.049419 288.485687 25.266666 288.670319 27.113636 288.698456 15.005 289.858795 21.125 294.48645 40.44643 295.327148 14.020833 296.70929 26.5 296.825623 28.0 297.483429 15.1875 297.927643 16.004311 298.889587 29.191177 299.341431 16.0 299.48645 39.388889 299.569275 52.543674 299.673981 91.848076 300.098938 26.066177 300.168457 103.757576 300.206238 113.116806 300.237457 97.469154 300.277374 80.666664 300.302704 139.014999 300.371613 118.010414 300.394226 195.611572 300.437531 156.454544 300.494812 123.782532 300.523071 98.382355 300.544373 66.226852 300.576202 57.450001 300.601532 145.001434 300.65097 169.586777 300.696167 76.185608 300.723511 107.796051 300.757599 51.01923 300.791901 56.444443 300.823059 29.004311 300.929474 46.204544 300.985992 15.125 301.034271 54.045456 301.074066 48.520161 301.16391 75.455643 301.231995 91.320656 301.251251 93.128166 301.325226 146.880432 301.410706 90.449997 301.445221 39.150002 301.50647 47.5625 301.524902 30.408333 301.547607 35.206635 301.579681 27.571428 301.611847 94.258064 301.642914 49.48077 301.697449 107.6875 301.742065 46.004311 301.799713 47.875 301.825104 41.432144 301.95874 43.034092 302.011047 181.043274 302.079559 124061.117188 302.66449 140.175964 302.691803 105.208534 302.765137 471.268433 302.869843 68.709625 302.909943 101.171562 302.943604 179.187866 302.995422 206.113068 303.040344 71.324326 303.082123 10839.358398 303.175629 198.918503 303.247955 122.376015 303.283844 69.770905 303.330261 69.700172 303.354889 45.566433 303.394714 56.871246 303.455109 87.505745 303.502869 85.767242 303.532043 91.288795 303.555634 74.49128 303.659363 28.972443 303.702118 51.003048 303.735901 30.041666 303.772888 22.5 303.815125 104.858765 303.847961 103.065857 303.871887 41.884804 303.924561 24.446428 303.96286 39.920918 304.001465 107.555725 304.072479 52.03125 304.133087 48.026161 304.205933 20.322369 304.260223 40.083332 304.340607 23.75 304.380676 20.102272 304.454437 22.049999 304.539795 79.507019 304.636597 38.409092 304.707092 37.674999 304.772736 30.0 304.879517 18.173077 305.071136 71.258064 305.106049 25.333334 305.717499 28.75 305.730591 19.007353 305.913086 16.0 306.138275 29.089285 306.233154 19.680555 306.326569 28.204546 306.363556 15.053572 306.744263 21.25 306.85144 15.240385 307.716888 15.266304 308.162567 21.084459 308.347198 14.008333 310.057312 37.889706 311.009003 22.017857 311.383118 22.164474 313.22168 13.0 314.349457 13.005 314.968353 23.557692 316.147003 14.13587 317.87912 15.041667 318.433868 17.009615 320.194214 23.640152 320.261566 16.006578 320.298584 55.049999 320.336334 29.041666 320.386108 16.041666 320.504944 18.75 320.603851 22.605 320.660156 28.225 321.096466 28.680555 321.17746 27.002907 322.085327 6183.117676 322.175964 81.0 322.245361 41.842106 322.312683 60.0 322.351288 24.075001 322.424561 37.165321 322.453125 39.204544 322.513794 44.844299 322.566589 25.78125 322.612579 33.458332 322.682159 23.765625 322.71933 51.0 322.754425 17.446428 322.794373 25.720589 322.975616 18.15 323.088745 926.640747 323.169006 26.111111 323.206268 13.78125 323.239441 21.5 323.34079 34.185608 323.489197 20.020834 324.058197 27.612499 324.243561 36.599998 325.124542 43.842106 326.215942 13.013889 328.154419 13.009615 334.620605 27.612499 358.700562 23.125 426.467041 21.235294 760.327271 55.911366 787.326721 25.125 826.227173 18.0625 908.259338 22.521551 1109.134399 66.814514 1133.20752 26.181818 1410.580322 31.605 END IONS BEGIN IONS PEPMASS=341.198 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV000062 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722016 SCANS=21 104.048889 379.822357 104.089737 11.25 104.102104 8.680555 107.046547 88.091415 108.065056 76.889534 119.06115 46.03125 119.291458 16.778847 119.341225 27.818182 119.391365 8.011364 119.437172 23.306818 119.494057 28.076923 119.570099 30.13611 119.581512 25.102272 119.794655 26.644737 119.907211 14.446428 119.966072 20.132353 120.044495 12662.293945 120.091354 286.248718 120.119263 53.68182 120.142441 49.905487 120.155304 31.111841 120.172096 38.570946 120.196014 67.280739 120.248848 17.5 120.285187 40.680557 120.309265 6.0 120.325912 26.6 120.370872 20.222826 120.400864 7.102273 120.428673 23.571428 120.492752 17.25 120.526581 109.266304 120.543098 73.864288 120.609238 24.777779 120.63295 71.544495 120.83844 28.125 120.854637 14.125 121.047142 619.219543 121.332214 8.5 121.449127 6.017857 121.886513 17.183823 122.340256 9.142858 131.243301 9.0 131.296661 17.654411 132.043686 1203.905396 132.109161 9.025 132.181595 10.086538 132.203598 9.0 132.260468 24.066668 132.445724 7.013889 132.750061 15.360294 132.962723 29.387821 133.046249 122.684212 133.080215 8.125 134.903381 11.0 136.06311 81.001663 136.264816 35.226852 136.292938 17.0 136.353867 35.084461 136.390488 33.066666 136.404541 29.075001 136.419281 21.025 136.444916 69.370369 136.472183 8.45 136.536728 19.148809 136.585541 18.0 136.622116 11.011364 136.638 36.135868 136.722107 48.349491 136.805191 10.066176 136.828751 6.446429 136.881882 14.125 137.025009 26.165541 137.070938 12575.262695 137.160004 58.240383 137.192902 78.290253 137.230576 47.102272 137.259644 55.133064 137.289841 9.05 137.30835 54.125 137.331558 138.10228 137.385788 24.6875 137.416077 38.04348 137.538849 46.351746 137.551132 18.086538 137.578766 32.349998 137.60054 91.072678 137.690247 19.242647 137.726379 10.013889 137.752777 14.008333 137.963287 12.125 138.074066 626.654724 138.139053 8.013889 138.163651 27.976351 138.351074 30.657608 138.38765 19.28409 138.461731 49.363636 138.626633 13.321428 138.818268 12.471154 139.681976 50.510246 146.058533 157.428574 146.118332 6.05 146.417068 10.03125 147.093414 59.375 148.099411 368.618073 148.677505 12.0625 149.070648 1995.012573 149.136734 42.361111 149.451889 6.041667 149.634521 14.4 149.76178 9.375 150.075439 52.5625 159.410889 12.005435 163.082275 49.668652 187.055649 42.778847 187.113708 13.041667 188.106232 1634.728271 188.155716 100.422417 188.218307 9.0 188.275574 15.048913 188.344101 44.113636 188.385056 10.083333 188.447952 51.257812 188.519119 26.297619 188.619446 32.055557 188.772537 43.592213 188.867981 14.225 188.963058 29.291666 189.020126 9.125 189.109482 214.026779 189.140778 18.183823 189.64975 12.041667 204.557388 9.007353 205.132919 887.267395 205.418716 88.375 205.463974 38.032143 205.818222 18.571428 206.13826 47.05682 207.353363 8.166667 240.084641 31.240385 268.103546 24.375 268.126007 7.25 268.55719 49.695652 299.172791 62.26535 305.286926 16.482143 306.396515 9.008333 307.144653 1498.405884 307.220032 10.625 307.241364 7.125 307.309174 10.066176 307.35733 21.266304 307.399963 12.022727 307.442749 37.0625 307.46701 54.160713 307.521912 18.520834 307.605103 26.892857 307.870911 27.020834 307.961395 29.015625 308.042511 8.680555 308.147247 453.540466 308.246765 14.5625 308.694458 21.025 308.762329 14.240385 309.233307 10.066176 310.194092 19.844999 319.005493 14.00463 320.111542 16.53125 320.301605 28.961956 321.308807 31.222221 321.74231 24.5 322.104523 56.75 322.136688 66.084015 322.165192 33.654411 322.193726 59.416668 322.256683 56.551472 322.302765 46.002048 322.358337 94.308823 322.407196 73.121269 322.430023 56.242645 322.469757 9.166667 322.5177 50.0 322.577606 59.111843 322.642944 120.164474 322.6698 89.002548 322.718933 56.066666 322.762177 17.571428 322.832184 12.03125 322.861115 55.5 322.933716 36.360294 322.988495 18.083334 323.03714 50.416668 323.119812 59.083904 323.13858 61.006409 323.192383 52.89352 323.264587 19.0625 323.303314 69.028847 323.35434 33.32143 323.394806 60.142857 323.447906 64.681816 323.476257 30.390625 323.537933 18.01923 323.576538 72.19149 323.5896 38.041668 323.626587 23.004999 323.664124 26.07622 323.712494 15.892858 323.820984 32.025002 323.87381 18.654411 324.01651 16.666666 324.040833 20.321428 324.17038 59660.75 324.507507 74.078949 324.543304 117.050835 324.586395 62.554386 324.637909 74.629387 324.689056 73.775002 324.708862 78.875 324.750305 51.422222 324.793793 113.078728 324.839478 78.244698 324.937561 163.618484 324.971649 109.701378 325.020721 79.081207 325.047943 129.536224 325.103455 30.196922 325.174042 7096.022461 325.24527 138.632965 325.289429 72.157593 325.369507 70.069443 325.437103 95.168922 325.485229 18.226852 325.513428 26.918011 325.540161 58.482143 325.594757 43.063774 325.633728 18.125 325.68692 10.920455 325.723358 39.640152 325.747009 22.28409 325.799866 39.480263 325.849274 45.266666 325.902435 37.0 325.921265 53.219204 326.001953 55.695652 326.030212 68.330643 326.133575 29.28125 326.153717 20.0 326.18512 36.215427 326.211578 51.842106 326.261353 31.013889 326.307312 86.529495 326.382812 43.017857 326.537109 33.11842 326.638 14.532895 326.705322 18.0 326.820068 38.173912 326.864075 35.084461 326.937042 35.480263 327.082855 34.56818 327.12204 22.349138 327.524872 20.0625 327.613007 40.551723 327.787048 26.666666 327.990967 6.125 328.279694 11.778846 328.438263 21.520834 328.469971 22.015625 328.627625 12.360294 329.134033 33.347221 329.460663 10.006579 329.517487 6.0 329.586975 16.016666 330.359436 40.909092 331.047546 7.0 331.082184 68.371216 337.872986 13.020833 338.700012 23.005434 339.167908 71.097221 339.224976 78.061272 339.277283 82.153847 339.332733 69.202271 339.378204 73.382812 339.488007 27.045454 339.648041 21.111111 339.667053 17.086538 340.028992 26.480263 340.056976 39.44643 340.078003 18.020834 340.129272 10.05 340.159668 29.796053 340.195648 52.061275 340.264221 17.035715 340.402893 13.5625 340.73703 10.5625 340.777679 17.004999 340.83548 25.15 340.871063 6.0 341.001831 20.444445 341.197113 19521.148438 341.324493 85.045288 341.389709 107.235466 341.481476 56.125 341.524841 45.625 341.556091 80.612808 341.578094 74.351746 341.645966 107.036293 341.68399 100.0 341.761658 125.190315 341.810425 100.531914 341.844055 45.016666 341.8703 42.224998 341.896088 27.160715 341.935944 30.557692 342.01062 86.976349 342.115875 28.446428 342.153442 57.440216 342.200348 2400.115723 342.2789 33.799999 342.321106 32.03125 342.349365 29.004032 342.552612 18.291666 342.596924 11.2 342.639282 52.603573 342.758728 17.166666 342.843079 60.006943 343.07431 21.038794 343.254761 33.09 343.359375 14.020833 343.502258 41.136364 343.588165 18.480263 343.951263 7.041667 344.149414 11.778846 344.603302 18.291666 344.635498 10.240385 345.140503 16.0 345.527435 10.321428 347.114319 8.45 349.374207 11.45 349.392456 16.173077 360.212189 22.125 398.623138 50.632812 779.555237 11.2 941.940491 7.0 END IONS BEGIN IONS PEPMASS=313.192 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV002529 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=O=C(C1CCCCC1)N2CC3N(CCc4ccccc34)C(=O)C2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722017 SCANS=22 105.06955 34.285713 105.147362 71.588234 105.165428 9.025 110.453674 10.666667 111.079742 492.196228 111.123207 26.289286 111.134209 12.0 111.200233 12.075 111.431969 34.003204 115.053658 49.020832 117.070709 217.920456 119.425476 19.692308 123.711617 25.520834 126.045631 87.36364 126.101189 9.007353 126.181862 25.480263 128.063034 69.100349 128.527893 28.208334 128.712189 8.25 128.780167 10.086538 129.069244 1063.299072 129.155014 30.15 129.22226 11.28125 129.479477 31.004629 130.065125 418.082275 130.100479 33.805 130.113632 23.118422 130.314529 53.485294 130.399506 22.1875 131.070435 285.67865 131.121552 9.5 131.311172 29.816668 131.345291 18.75 131.366699 10.006579 131.398605 10.0 131.49234 13.125 131.595032 29.133064 131.797714 25.0 131.849411 27.035715 131.986084 23.444445 132.080414 6474.546387 132.156281 49.845001 132.18248 87.828575 132.196381 70.0 132.217484 69.069443 132.265854 34.191177 132.305435 43.177631 132.336655 22.595589 132.364487 16.875 132.398331 18.041666 132.445602 63.15522 132.463333 32.777779 132.502762 34.557693 132.521866 24.363636 132.57518 13.446428 132.586044 20.720238 132.605774 18.007353 132.621765 60.357674 133.083572 352.458344 133.118088 14.160714 133.444366 8.086538 133.644348 37.625 142.631821 19.094696 143.861664 38.640625 144.079514 528.388489 144.113495 28.571428 145.006454 21.333334 145.086044 149.486435 145.270676 18.005953 145.333176 8.25 145.385818 24.720238 145.399872 11.0 145.438019 19.041666 145.466995 14.322369 145.546448 31.13587 145.807083 31.296568 146.095688 5256.336426 146.14563 165.66748 146.191177 9.160714 146.21785 18.1 146.227478 18.25 146.255569 19.666666 146.475906 39.086956 146.488419 70.0 146.53447 20.013889 146.577072 29.245001 146.704971 8.035714 147.096146 152.46315 147.129166 9.0 147.230453 29.047619 158.096298 1478.726318 158.479538 17.008333 158.608719 12.360294 158.81749 21.222826 159.090546 46.960106 159.16423 25.568182 159.242966 27.208334 173.068176 68.330643 173.085953 87.544495 173.106873 466.341064 173.185577 21.226852 173.228348 58.245689 173.280716 20.28409 173.304581 23.011364 173.518723 12.011364 173.615921 24.225 173.802139 40.612499 174.052017 28.266666 174.091095 10498.37207 174.149353 259.740936 174.211075 20.625 174.23674 35.115742 174.25856 41.052631 174.290817 47.833332 174.327011 53.925926 174.344986 23.0 174.365448 26.125 174.3918 29.132353 174.412781 11.333333 174.460724 36.06649 174.557251 15.482142 174.612396 9.009615 174.667404 35.100609 174.681366 9.009615 174.699875 41.564816 174.784134 24.083334 174.864838 8.45 175.022232 21.291666 175.046539 28.480263 175.092041 889.247925 175.121994 4944.523926 175.193909 55.777779 175.215271 21.066177 175.234482 25.671297 175.293472 10.321428 175.307266 18.100807 175.344131 16.440218 175.371765 33.003571 175.472626 22.125 175.518555 14.471154 175.566635 33.796051 175.596222 19.892857 175.633423 14.0625 175.744186 17.375 176.123489 191.369858 176.299042 13.183824 176.326752 25.15 176.534622 22.405001 176.655365 24.942308 177.627289 24.028847 178.703293 70.003784 183.023117 10.125 184.112396 49.814518 185.10791 170.302368 185.277054 23.272728 185.810959 26.969828 186.092026 255.664825 187.094742 136.621323 195.440598 8.0625 199.370636 8.166667 200.147598 13.142858 201.098541 92.01786 201.842682 28.020834 201.859116 30.052631 201.897781 20.321428 201.910965 43.612804 201.952667 112.493423 201.988342 105.120094 202.035065 44.076923 202.066757 50.026161 202.101349 56.016792 202.117233 41.28125 202.151978 74.960106 202.21582 28.942308 202.230255 59.798912 202.271301 42.347221 202.308258 47.674999 202.337585 65.333336 202.388336 23.071428 202.464111 9.446428 202.487335 13.148809 202.548218 57.969826 202.598557 51.333332 202.662125 79.133331 202.733459 39.845001 202.772659 28.361111 202.826324 22.125 202.876709 20.11574 202.903351 89.390244 202.934464 22.889706 202.972763 21.089285 203.007477 31.19853 203.050186 65.025002 203.118362 70275.804688 203.179581 3532.121094 203.451447 163.39035 203.487503 64.412514 203.534683 41.88969 203.563965 169.30127 203.576294 124.390419 203.613403 105.794769 203.641647 78.195251 203.690414 43.70644 203.7323 127.990257 203.797745 226.462967 203.876007 26.073172 203.913391 34.944458 203.935226 79.21785 203.975586 55.399391 204.000412 54.015625 204.068832 33.224998 204.120102 4605.765137 204.228729 25.0 204.248627 34.351746 204.284698 41.090908 204.305099 44.320122 204.328125 19.225 204.368088 56.03846 204.393051 25.230066 204.443893 37.235294 204.47731 19.03125 204.507248 9.142858 204.524963 29.326923 204.561966 31.089285 204.577484 24.791063 204.626251 52.324154 204.667068 17.405001 204.705154 41.805 204.785919 45.453705 204.87558 9.0 204.920288 49.285378 205.010712 52.53125 205.044983 43.002274 205.208206 37.845001 205.240494 15.125 205.353912 19.211206 205.406479 23.163462 205.43866 44.333332 205.518875 47.920918 205.623138 19.111111 205.688095 36.625 205.957657 27.012501 206.013306 32.0 206.047455 14.0 206.187332 22.002907 207.398071 12.28125 207.61319 9.0 207.729279 27.066177 210.612045 8.125 212.560303 9.03125 242.150482 77.603912 242.184601 15.009615 243.95282 25.025 253.333176 19.266666 254.148224 89.255211 254.397308 12.408334 254.719421 32.880436 255.281631 11.571428 256.16745 1754.242554 256.237518 37.11842 256.259613 20.482143 256.49411 21.568182 257.173126 91.122093 283.487701 35.645 283.701508 19.322369 283.830261 63.633621 283.849884 24.5 285.146881 67.63269 285.194519 1052.834595 285.275269 16.321428 285.626678 54.365261 285.76181 19.045 285.879456 19.245001 286.197113 113.289284 286.585297 15.694445 288.780762 34.721153 288.798615 10.086538 311.248474 17.017857 311.346161 20.020834 311.638489 75.025002 311.671539 30.25 312.544373 16.173077 312.66507 29.961956 313.189697 5298.39502 313.261719 155.83696 313.356781 9.0 313.375244 17.204546 313.430695 31.181818 313.462524 54.727272 313.530121 18.321428 313.578522 37.148148 313.627563 44.036289 313.646851 37.471153 313.709106 24.166666 313.763397 28.0625 313.861969 19.1 313.90332 18.125 313.99826 40.066177 314.192169 443.822632 314.309631 18.777779 314.476746 19.242647 314.507019 17.5625 314.824219 10.125 315.182373 22.038794 316.010712 21.875 316.71524 13.0625 318.343719 28.901316 319.29068 30.840117 339.360199 11.778846 400.611115 11.0 408.574615 20.446428 863.851868 24.125 1030.320923 17.1 END IONS BEGIN IONS PEPMASS=445.161 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV000011 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722018 SCANS=23 114.054855 23.076923 123.038063 6.0 124.038666 105.926468 124.322052 18.166666 126.056702 157.816895 126.187157 9.556818 126.245049 9.225 128.067993 123.900177 128.098083 15.0 137.022629 81.24247 140.064682 104.285156 140.537842 12.05 141.312592 30.778847 142.048706 91.396736 142.11348 6.05 144.470612 17.173077 145.062592 54.08654 147.041229 80.146843 147.080673 58.227272 149.05603 29.005953 153.233597 64.464287 153.290451 25.204546 154.050735 1195.092285 154.104111 32.041668 154.230042 8.5625 154.346375 25.84091 154.422211 15.625 154.68959 21.038794 155.055222 100.224998 161.063385 139.094238 163.749619 8.166667 165.056152 43.090908 169.189728 20.089285 170.084457 41.017857 173.057281 79.603569 173.085709 12.05 173.309479 8.45 173.699646 44.089287 175.075165 287.832001 175.142166 8.008333 177.064941 51.385639 178.046738 184.790939 178.101273 10.011364 179.166138 17.006578 180.067017 97.297836 181.013474 101.185608 182.044128 40.285713 183.081314 156.622299 183.132111 14.00463 183.150955 7.041667 187.075195 54.881096 187.32222 20.211206 188.077316 113.409088 189.069778 42.266666 192.109573 110.273651 192.481506 26.455645 193.012833 56.166668 196.061584 91.495255 197.059479 81.01461 197.093903 22.875 198.081116 67.939514 199.074982 77.297295 199.118561 17.625 201.053513 126.115387 201.086884 152.329544 201.139084 11.0 204.090637 99.127098 213.089539 39.308674 213.35318 36.201614 213.826096 27.976351 215.064514 50.0 215.107758 130.337967 215.130997 30.049999 216.377625 7.083333 219.026382 69.410255 221.057465 74.796234 221.778778 15.444445 221.970032 31.083334 223.079407 37.454544 224.056396 87.859756 225.085464 113.111366 225.148972 7.125 225.175079 9.0 235.80484 12.333333 237.092789 162.16803 237.152237 6.625 239.075974 61.515244 239.846771 20.285715 240.423645 7.0625 241.086639 497.559631 241.163254 16.0 244.103882 124.341309 250.705246 38.06649 251.066467 144.481339 251.09761 22.5 252.040588 25.066668 252.804352 32.485294 253.090317 51.260418 259.098175 118.054207 260.035187 26.222826 260.096893 169.532608 260.142975 15.875 267.064575 270.019623 267.094757 25.125 267.389618 6.0 267.804474 40.066177 268.072723 36.708332 269.039551 15.086538 269.079834 205.459244 269.132233 9.041667 269.901489 36.875 275.068268 95.1073 275.147949 9.240385 277.450287 9.556818 278.057739 150.882355 279.064056 102.403351 281.078888 183.51062 283.096497 132.263153 288.091309 38.881096 289.045715 41.326923 289.083862 27.521551 291.063019 10.471154 293.082672 385.621613 293.160034 9.125 295.095428 70.800003 296.125916 153.161713 296.192413 7.05 296.81604 25.163462 297.076538 49.201923 297.34021 30.005953 298.075134 60.686405 298.096863 53.111362 303.066528 72.115738 306.054291 137.001755 306.102661 6.0 307.876495 20.09091 311.090302 79.289383 311.699829 16.408333 314.136993 62.917374 315.08725 46.242645 317.201263 15.5 320.06955 21.6 320.129303 58.025002 320.695068 27.901316 321.075287 597.693115 322.078827 129.003784 329.003479 12.75 330.105652 15.322369 330.621429 30.901316 332.148193 839.840332 332.448608 13.007353 332.543304 23.035715 332.562927 19.0 332.632202 7.347222 332.790192 33.160713 332.873535 21.363636 333.144562 78.716835 333.391663 30.5 333.782715 25.075001 334.214417 10.125 336.120392 46.440475 337.070831 314.764709 337.147156 13.164474 337.319031 17.045 337.664581 28.728449 338.630188 13.090909 339.090698 76.852272 339.259399 29.799999 339.341187 34.0 339.829224 43.458332 340.10498 35.455647 340.636658 23.291666 342.13504 106.190475 345.922546 54.009998 348.398804 21.006578 349.074249 45.017857 349.341064 9.007353 355.067078 37.551723 356.151062 115.441406 361.13855 76.57341 364.117584 44.099998 365.06665 281.528351 366.130951 54.852272 366.339081 18.15 366.618866 21.642857 367.079803 95.666664 380.91098 23.015625 382.127625 440.321503 382.236176 7.009615 382.323181 25.557692 382.611328 9.160714 383.076324 81.25798 383.127747 30.0 384.137268 105.360657 385.151886 52.333332 392.113068 104.714287 392.162933 8.083333 393.107086 26.053572 397.518707 11.45 398.102936 9.013889 398.712616 26.160715 398.755737 26.760136 400.1409 217.715134 400.529602 20.4 400.564056 7.05 401.142456 40.408783 410.123352 503.335541 410.181152 24.09091 411.126648 60.400002 411.154205 28.15 411.357697 19.166666 414.336853 8.446428 417.770233 61.764706 420.362396 18.28125 421.839661 15.020833 422.834412 13.2 424.322815 28.25 424.609528 9.240385 425.199219 31.918478 425.298004 30.246952 425.341034 20.008333 425.402954 26.892857 425.444611 73.240387 425.493896 42.595589 425.553009 101.941261 425.634064 138.964508 425.669708 57.150002 425.721222 104.083336 425.760895 107.508926 425.846588 47.669445 425.908356 35.458332 425.99057 13.920455 426.051697 22.25 426.102997 23.720238 426.12439 19.142857 426.197083 13.03125 426.267242 29.113636 426.313629 50.28125 426.348236 48.011364 426.393555 55.841217 426.418549 49.925926 426.473572 100.141304 426.521393 28.654411 426.561859 87.046875 426.611938 10.166667 426.661743 53.041668 426.692322 74.100807 426.791656 15.075 426.871368 36.059212 426.927826 20.322369 426.956207 38.066177 426.984894 13.025 427.03418 33.240383 427.086975 72.041664 427.165497 17.204546 427.458099 18.556818 427.50351 19.083334 427.525085 34.040001 427.592773 13.875 427.676147 21.028847 427.768341 23.166666 427.889862 25.674999 427.96402 9.240385 428.014771 23.164474 428.136078 55454.660156 428.497253 267.402435 428.53421 150.592438 428.555573 163.923889 428.621033 102.831398 428.68161 85.779526 428.712097 136.119797 428.753387 93.376808 428.821686 201.212814 428.876099 73.342392 428.933167 156.449112 429.045746 71.833405 429.087433 114.708206 429.139526 6585.992676 429.253082 106.835793 429.283112 36.739304 429.325897 83.379837 429.380188 112.522644 429.467834 76.125 429.515533 25.742188 429.591003 126.642677 429.632446 66.905029 429.694702 115.099937 429.737823 19.125 429.776917 21.446428 429.815765 49.803383 429.85907 46.53809 429.898438 48.375832 429.926178 29.112453 429.977478 53.125 430.097382 28.289286 430.162445 30.285715 430.219696 34.336113 430.263214 42.259617 430.314026 25.440218 430.380768 20.008333 430.452698 21.225 430.486725 12.007353 430.617859 39.560184 430.727661 14.675 430.934387 24.005434 431.18045 21.160715 431.693024 25.002907 432.169891 20.75 432.212708 19.005953 432.382172 8.680555 432.465546 17.0 432.517639 28.173077 433.07962 10.446428 433.481628 19.349138 434.357208 7.0 434.550232 51.454544 434.777924 23.521551 435.654114 13.0 437.063232 18.005953 438.288757 7.2 438.448975 6.011364 438.718567 31.011906 438.861572 14.920455 440.184479 30.375 442.640381 20.204546 443.371613 19.9 445.161255 1989.964722 445.253754 46.56818 445.345612 15.4 445.382263 22.049999 445.4505 9.680555 445.571838 60.361111 445.687103 59.875 445.726959 10.375 446.09613 24.333334 446.163086 253.101517 446.248993 11.008333 446.329803 43.222221 446.447632 9.375 446.601837 17.045 446.697418 26.004311 447.081818 27.333334 448.33017 23.28125 461.569336 13.007353 476.003754 19.361111 956.806152 24.008333 1483.9552 25.445 END IONS BEGIN IONS PEPMASS=169.016 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV003270 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=ClC1=CC(N=C(N)O2)=C2C=C1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722019 SCANS=24 100.012283 23.53125 100.108536 25.473684 100.159935 35.055557 100.322769 19.017857 100.528847 14.571428 100.630577 16.568182 101.757484 10.013889 101.943542 12.164474 103.313759 29.761906 104.988266 17.5625 105.027046 11.125 105.043655 526.166565 105.211678 13.013889 106.027824 184.443298 106.053673 256.443542 107.110924 11.025 107.230095 9.125 107.348221 21.28409 111.990334 38.044998 113.449745 17.360294 113.497284 21.818182 113.669449 41.440475 113.924393 22.816668 114.010368 6354.916016 114.080353 40.072582 114.115646 14.125 114.144684 9.446428 114.164185 18.625 114.178848 21.75 114.238937 17.674999 114.299728 32.049419 114.348061 14.111111 114.366661 27.003788 114.45356 128.194809 114.482025 9.009615 114.504364 13.0 114.521584 47.557693 114.534149 57.001812 114.645874 30.002907 114.653824 14.0625 123.994011 322.178558 124.106468 15.266304 124.745468 22.681452 125.002594 127.039558 125.027428 21.556818 125.418114 13.0625 125.88353 18.083334 126.01033 1259.970459 126.060051 25.041666 126.085732 16.03125 126.105385 12.5 126.167976 16.53125 126.236206 84.111115 126.281555 65.07206 126.296814 50.18409 126.323013 60.08654 126.339043 34.142857 126.351509 27.289286 126.398209 50.142441 126.423187 25.680555 126.441719 22.361111 126.49231 98.001343 126.543167 39.058823 126.560547 52.8125 126.582344 38.058964 126.613174 43.083332 126.641068 25.032143 126.652817 47.931339 126.684082 41.351746 126.723808 18.9 126.805321 40.197582 126.837967 40.889286 126.860405 28.612499 126.927032 13.020833 126.97242 244.857986 126.994255 35409.136719 127.041313 1091.516235 127.13929 101.421509 127.16581 121.663185 127.195587 109.417862 127.214874 77.497314 127.251343 81.186119 127.269127 41.165321 127.295464 63.284092 127.328972 73.082939 127.37999 109.371574 127.404175 93.210136 127.416229 83.76268 127.450096 17.25 127.470604 13.5 127.504662 91.654068 127.554123 29.674999 127.568748 47.25 127.596336 19.5 127.6978 66.125 127.734138 18.799999 127.826355 41.172871 127.877731 16.01923 127.996002 1086.552002 128.029343 111.361115 128.05838 14.007353 128.114365 24.321428 128.156067 65.242645 128.184433 29.06649 128.412949 17.148809 128.610291 39.007355 128.736435 43.045456 128.839767 30.482143 129.06427 15.025 129.281754 13.0 131.377731 19.901316 132.527786 24.875 132.902527 12.041667 133.03891 247.083328 133.091095 14.1 133.107147 15.266304 133.193359 20.918478 133.239639 19.405001 133.274536 80.604454 133.309647 27.76923 133.356155 44.097828 133.409622 9.225 133.436844 38.938831 133.473221 32.125 133.489212 39.5 133.503342 24.571428 133.544998 50.002777 133.557022 32.150002 133.615753 20.285715 133.682037 54.320312 133.704865 22.111841 133.939316 32.003571 134.047134 15850.077148 134.095261 357.444458 134.11554 305.952393 134.149704 28.200001 134.16713 35.901318 134.1931 33.047619 134.225433 101.08889 134.293869 47.0 134.32251 42.222221 134.333664 35.907257 134.359711 61.61731 134.386612 18.0 134.414856 12.111111 134.446838 43.140625 134.471161 47.016666 134.496567 14.083333 134.511688 21.13587 134.558929 18.480263 134.637466 25.208334 134.705475 20.0 134.737732 43.875 134.896622 51.315788 134.920532 14.778846 135.049271 169.11203 135.081818 17.595589 135.211975 22.556818 135.230972 43.96154 135.441315 9.0 135.830536 26.05921 136.536728 10.0 141.020523 1262.139526 141.06955 47.391304 141.211151 37.004631 141.413055 23.071428 141.44545 25.625 141.476776 11.183824 142.004639 2703.375 142.068726 38.777779 142.100739 14.532895 142.245148 15.375 142.263718 62.673611 143.009445 94.280304 151.987381 71.800003 166.085861 27.681452 167.141983 12.892858 167.282394 13.25 167.397156 18.142857 167.494873 23.339285 167.744446 19.09091 167.960648 15.1875 168.019836 38.090908 168.037048 66.264709 168.054871 47.640625 168.080795 86.40625 168.11937 115.532608 168.150711 83.297623 168.17131 43.778847 168.20256 97.756248 168.23616 81.138702 168.254364 90.009613 168.283035 134.0625 168.382538 78.11364 168.451935 145.036285 168.485092 14.25 168.520264 27.640152 168.555908 27.720238 168.649872 39.361111 168.674149 42.689999 168.691849 24.226852 168.714905 12.571428 168.741974 26.164474 168.771729 40.222828 168.80481 75.015625 168.827545 46.047619 168.850067 24.094696 168.877182 10.125 168.92746 37.119186 168.9487 80.666664 168.975891 127.798912 169.016251 86837.078125 169.348221 140.023438 169.379669 98.71875 169.443237 87.433891 169.485504 69.545456 169.52771 241.446808 169.56723 149.160263 169.635025 95.306252 169.653473 73.55024 169.69516 73.593788 169.742157 77.419991 169.7659 45.411739 169.808517 71.56144 169.837021 12.303442 169.865295 34.507938 169.895432 66.778229 169.948853 46.890625 170.018433 3144.771484 170.09108 40.034092 170.117966 40.115742 170.167252 36.200001 170.199936 35.026161 170.227173 14.111111 170.25441 32.004032 170.304352 9.166667 170.340652 46.32143 170.358826 9.041667 170.425522 27.674999 170.467819 12.1 170.508713 9.166667 170.528732 43.160713 170.553497 21.0 170.58345 14.225 170.613495 24.605 170.64209 17.333334 170.654251 17.408333 170.678955 46.138512 170.731384 34.002453 170.863251 21.006578 171.040649 21.0 171.127106 10.066176 171.363846 10.666667 171.37764 15.532895 171.442108 23.557692 171.591629 16.225 171.729477 44.333332 171.842377 12.0 171.892868 11.571428 171.970093 15.1875 172.321579 35.681602 172.819763 23.640152 174.272614 21.084459 174.555176 15.875 174.993866 25.25 180.359756 12.0 182.581818 9.556818 197.269104 20.053572 224.94487 20.036291 266.023132 92.889282 371.081268 12.006579 403.396423 11.25 897.896118 16.556818 END IONS BEGIN IONS PEPMASS=205.191 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV687801 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC[C@H](CO)NCCN[C@H](CC)CO INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722020 SCANS=25 112.561897 33.066666 114.874557 15.408334 115.079727 15.408334 115.279961 17.004999 115.436905 9.075 115.474632 27.111111 115.496719 15.363636 115.526199 19.049999 115.552803 39.025002 115.577034 42.289288 115.592003 79.430557 115.606026 76.880432 115.624626 33.778225 115.646149 41.929878 115.670959 21.53125 115.728203 8.225 115.767868 19.19758 115.781052 21.446428 115.809753 61.440475 115.847672 35.041668 115.983337 35.541668 116.005768 6.05 116.107216 31029.181641 116.153946 1311.042236 116.223824 57.891403 116.24823 52.347221 116.269119 57.742859 116.309196 88.375 116.362 39.96154 116.371048 38.308823 116.407837 57.348877 116.432487 93.667427 116.473679 70.567009 116.495033 51.637222 116.523209 64.002777 116.560547 46.961956 116.598572 26.19758 116.61467 66.739075 116.639969 54.960667 116.673714 43.18409 116.68499 28.328947 116.716133 18.160715 116.73983 77.081078 116.777657 65.006577 116.801903 49.768616 116.816574 12.086538 116.854126 21.642857 116.884254 11.025 116.962433 6.225 117.046043 18.071428 117.07943 24.045 117.108727 645.130981 117.28933 35.326923 117.305901 20.014706 117.328514 32.880436 117.374031 57.165985 117.434052 5.0 117.472939 9.225 117.4842 9.8 117.530472 24.163462 117.554726 20.004311 117.648071 22.28409 117.694328 8.011364 117.884422 11.680555 118.208984 12.892858 118.477608 23.557692 118.927971 20.326612 204.866104 17.107759 205.191574 102.678764 205.225113 9.025 205.573685 23.907259 1001.647156 32.515244 END IONS BEGIN IONS PEPMASS=338.153 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV687803 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(=O)NC[C@@H]1CN(C(=O)O1)c2ccc(N3CCOCC3)c(F)c2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722021 SCANS=26 101.037346 77.388885 104.046188 82.925674 106.064644 85.095238 107.014671 31.347221 107.029869 113.653259 107.059654 7.625 109.044319 254.722504 109.064896 68.274353 109.382156 30.818182 109.435333 10.347222 109.81012 8.680555 110.050438 50.570652 110.686676 20.125 110.962555 14.005 111.046265 19.166666 111.329315 30.0625 114.166275 21.004629 115.040703 84.902435 115.062454 11.8 115.546356 17.694445 115.820496 18.25 116.048645 210.406082 116.069481 378.414276 117.044182 80.891304 117.148651 12.675 118.065109 51.0 122.038757 168.164612 122.071594 8.041667 122.618034 15.020833 123.046265 48.084461 123.772812 43.75 124.032097 7.017857 124.056351 789.420593 124.117882 9.25 124.135063 25.901316 124.202629 17.017857 124.237526 14.059211 124.388748 27.226852 124.409111 31.446428 124.448708 11.5625 125.051003 228.240387 125.506866 13.125 130.064529 115.893517 131.061356 235.288757 131.109421 7.446429 132.073288 154.06897 133.043289 155.694443 133.077011 162.472137 134.042725 57.555851 134.08754 51.556034 134.109253 18.25 134.420242 16.200001 134.640213 20.720238 135.047195 1876.740723 135.112549 24.113636 135.182709 7.347222 135.224854 12.680555 135.531113 25.941177 136.055557 397.670013 136.090561 24.0 136.676926 28.280172 137.05925 570.669189 137.111176 35.015625 137.221191 11.28125 137.486267 29.529411 139.068176 149.249268 139.117126 14.008333 139.126907 7.009615 139.301514 37.375 140.069611 73.13636 142.065063 291.000641 142.100388 13.160714 143.059433 152.125 143.071808 182.015381 143.104202 16.446428 143.419067 35.246952 144.076416 268.680054 146.036194 53.625 146.049316 186.415329 146.083801 261.200378 146.152161 13.78125 146.212662 12.125 146.402924 14.532895 147.046738 174.660156 147.07103 23.09091 147.193375 26.368902 147.282135 13.360294 147.400131 15.208333 147.822861 16.595589 148.055939 4517.208008 148.116058 65.083336 148.142029 18.053572 148.17099 20.78125 148.21463 55.76923 148.240112 43.605 148.284241 21.291666 148.309326 49.55682 148.322189 29.035715 148.335419 16.142857 148.358521 8.625 148.410751 55.720589 148.522263 32.5625 148.670181 20.560184 148.771973 44.020454 148.835266 23.75 149.0625 3570.916992 149.116241 101.17794 149.134155 99.880493 149.188126 18.0 149.23912 15.027778 149.280975 19.240385 149.342499 36.125 149.388702 40.444767 149.439148 43.209999 149.519775 25.11574 149.556473 13.446428 150.016418 21.347221 150.068375 430.280701 150.116943 24.200001 150.253036 33.520832 150.384872 53.320312 150.539093 24.333334 150.683395 25.570946 151.031464 99.539833 151.066574 2708.735596 151.116257 95.19104 151.144989 14.006579 151.213379 26.125 151.234818 23.210526 151.368408 60.052631 151.411926 16.408333 151.522583 18.78125 152.07431 738.148132 152.12529 22.113636 152.353561 11.025 152.416916 12.892858 152.477097 13.666667 152.54686 34.014706 152.663406 30.680555 153.082855 678.351013 153.131805 23.017857 153.175064 19.183823 153.196259 18.322369 153.286819 7.125 153.335327 31.367424 154.066833 47.799999 154.092438 256.558655 154.289291 26.0 155.066422 32.048912 156.068161 484.200348 156.121429 13.25 156.965652 26.888889 157.075058 197.001465 157.131302 7.2 157.148743 20.326612 158.061264 48.598404 158.083847 124.188461 158.297913 37.034092 158.630692 23.048914 159.091492 336.334076 159.143784 7.0 159.271576 18.005953 160.056885 123.924454 160.1008 171.504807 160.137192 18.440218 160.797897 32.148811 161.062424 374.627075 161.121643 13.125 161.191788 27.568182 161.550629 42.695515 161.566742 20.363636 161.730164 40.115742 162.071609 2080.54834 162.14624 33.692307 162.173248 22.25 162.249496 13.25 162.310928 20.013889 162.372574 23.008333 162.466095 12.208333 162.533585 16.778847 162.549789 47.164474 162.562515 39.165321 162.598862 7.0 162.627716 11.0 162.697998 23.125 163.06749 6811.655273 163.181915 32.111843 163.23233 94.01461 163.295242 72.637192 163.324036 9.680555 163.345001 20.0625 163.385025 35.012501 163.509567 82.010132 163.58075 9.007353 163.625259 23.004999 163.669754 10.008333 163.795029 20.942308 163.879013 21.107759 164.003983 17.720238 164.076355 288.156555 164.269669 54.23077 164.369293 24.125 164.591431 12.556818 165.083099 2657.37207 165.139633 74.084457 165.193619 22.041666 165.249435 73.105263 165.302841 18.045 165.431015 19.78125 165.535034 20.208334 165.652847 19.225 166.08815 128.040329 166.50827 8.102273 166.548065 22.360294 167.06134 413.543549 167.097595 115.00219 167.162933 9.225 167.939041 60.019737 168.077011 90.0 168.108307 63.583332 168.130463 17.5 168.304794 23.075001 168.340393 13.360294 169.075699 2637.548584 169.131424 52.026161 169.177155 22.28125 169.226318 40.008064 169.239304 28.142857 169.27005 12.041667 169.376511 31.720238 169.448029 23.008333 169.462784 8.0625 169.530228 55.480072 169.647491 15.1875 169.706421 15.4 169.851334 15.625 170.081024 218.735626 170.136353 8.2 170.344543 58.04348 170.422867 40.0 171.092087 838.66095 171.159821 11.041667 171.249603 12.5 171.373795 23.235294 171.483124 23.089285 171.505905 26.222221 171.573044 21.347221 172.054901 193.160721 172.370956 30.326923 172.386215 9.125 173.048859 94.070312 173.070343 182.900162 173.107498 58.260868 173.128128 32.445 173.156448 16.680555 173.182602 36.011906 173.201279 23.222826 174.017258 104.847656 174.060822 1685.019165 174.109818 63.28125 174.148193 8.5625 174.231918 56.030407 174.277237 17.889706 174.383209 16.166666 174.605011 21.05921 175.06842 483.819916 175.158554 45.272728 175.211655 16.05921 175.244308 64.100349 175.285339 15.006579 175.326797 12.125 175.640198 33.177631 175.681107 26.482143 176.013733 15.532895 176.034622 44.387821 176.081329 582.0 176.120499 66.166664 176.143127 23.140625 176.29158 27.322369 176.304794 12.208333 176.911011 53.257812 177.04776 374.822266 177.082352 2265.723145 177.151642 43.25 177.195847 23.556818 177.368851 14.0 177.391327 17.28409 177.409012 87.33654 177.433243 12.2 177.461548 7.2 177.482101 27.520834 177.50325 20.01923 177.627075 9.284091 177.690994 18.777779 177.820908 11.0 177.878967 35.100807 177.913696 11.875 178.088852 193.003616 178.213135 11.025 178.312698 18.777779 179.060913 70.777985 179.099197 840.819763 179.199112 19.15 179.261642 44.308823 179.330139 14.0625 179.368622 22.889706 179.469345 17.036291 179.618225 14.5 179.686829 35.666668 179.898376 13.090909 180.087982 452.06189 180.27655 12.125 180.318604 27.351744 180.565125 12.892858 180.767365 7.102273 180.948212 35.232143 181.029404 26.012501 181.090256 1629.243286 181.146454 37.391304 181.227234 18.75 181.338547 27.487904 181.367615 8.041667 181.582184 45.142605 181.739716 42.025002 182.080536 47.115383 182.183029 20.125 182.897079 24.333334 183.059525 98.422226 183.092316 100.844299 183.514114 17.245001 184.127426 41.564816 184.415421 25.416666 184.429565 24.003378 185.107193 395.894135 185.137878 54.190475 185.175354 9.333333 185.456253 18.036291 186.092834 205.931198 186.619125 17.444445 187.068039 380.736847 187.095673 137.820892 187.114349 60.25 187.176849 49.470589 187.199188 51.058964 187.411957 40.454544 187.5504 27.113636 187.67688 7.875 187.746368 18.125 187.952515 15.284091 188.018539 19.25 188.078262 233.49588 188.11618 85.132812 188.195084 28.05921 188.211243 25.450001 188.267532 22.625 188.290771 7.0 188.370209 25.008333 188.404007 23.347221 188.443298 27.603571 188.716644 35.165321 188.78862 36.224998 188.848053 13.163462 189.082809 7640.499512 189.138687 165.756256 189.172974 146.680038 189.215652 16.875 189.253952 9.875 189.327225 90.264709 189.377518 76.853394 189.487473 11.125 189.547485 16.28409 189.668167 16.017857 189.80722 30.19853 189.907822 12.053572 189.976227 60.689655 190.061584 113.025642 190.089005 1276.14856 190.167542 74.324326 190.211868 21.285715 190.248367 36.020454 190.281967 11.183824 190.40303 20.454546 190.435562 22.173077 190.489319 25.625 190.512772 33.388889 190.674545 45.125 190.714127 16.004032 190.742676 18.444445 190.762222 44.791668 190.941772 29.693966 191.098312 5067.712402 191.157272 175.960114 191.177322 77.280174 191.20932 28.235466 191.252609 17.005434 191.267044 14.008333 191.305939 35.612804 191.334412 9.0 191.361847 24.901316 191.38736 19.266666 191.435547 13.208333 191.470154 19.796053 191.529419 20.920454 191.57254 45.142857 191.590836 34.020832 191.729233 20.089285 191.80632 29.556818 191.921982 26.003788 191.9991 14.006579 192.046417 63.610001 192.100311 491.785706 192.143311 35.204544 192.174072 91.247948 192.236969 37.449074 192.256195 22.347221 192.302246 43.25 192.347443 14.025 192.428375 13.048913 192.553879 16.083334 193.017624 10.066176 193.096329 254.9375 193.194077 11.875 193.287781 13.375 193.385696 30.680555 193.888672 7.2 193.933792 25.25 193.966141 18.01923 193.990372 18.09091 194.024994 22.375 194.048416 17.183823 194.086273 417.3125 194.114716 67.227272 194.145462 12.009615 194.178452 55.458332 194.203705 8.017858 194.227875 25.058823 194.261826 17.160715 194.325531 14.532895 194.41153 9.45 194.441269 11.009615 194.52861 9.008333 194.619263 48.91848 194.688766 9.007353 194.709335 27.333334 194.970428 10.086538 195.055908 642.515747 195.093155 17732.654297 195.152969 391.61142 195.189728 109.17308 195.220581 134.4879 195.275024 63.0 195.318634 116.095238 195.370209 65.633774 195.390854 29.375 195.42247 33.034092 195.45755 102.275002 195.516068 118.20755 195.534668 110.189392 195.557571 119.248711 195.598633 117.0 195.630325 20.674999 195.655991 16.05921 195.671539 34.142857 195.760605 49.666668 195.815216 22.25 195.836792 24.0625 195.886795 26.446428 195.938354 12.360294 195.973999 32.761364 196.005737 27.094696 196.099869 3408.685059 196.158264 84.336113 196.216461 14.025 196.240387 16.4 196.250137 18.173077 196.297012 21.333334 196.347809 80.204544 196.388382 31.680555 196.43782 13.375 196.49559 22.0 196.541809 31.571428 196.615402 30.405001 196.630478 25.013159 196.688065 22.240385 196.714371 19.125 196.766403 43.049999 196.815903 8.0 196.859894 26.173077 196.889282 22.681452 196.927475 7.009615 197.016235 30.226852 197.071899 1252.206055 197.107132 1520.809692 197.147675 138.148804 197.171371 83.416664 197.240158 41.135868 197.308502 27.532894 197.353149 26.148809 197.371048 36.805 197.402039 23.160715 197.440933 50.025002 197.478394 87.291664 197.539825 11.778846 197.691223 108.545731 197.976074 13.163462 198.087524 312.095367 198.150299 13.017858 198.170212 11.03125 198.483795 10.321428 198.614807 18.013889 198.655365 10.027778 198.807678 13.595589 200.094543 31.007353 200.217758 15.266304 200.380234 12.025 201.016037 27.118422 201.085617 215.646469 201.465164 9.0 201.716309 19.240385 202.089294 86.551468 202.187637 44.757576 202.944366 21.017857 203.117661 484.50769 203.465012 14.532895 205.07579 391.507233 205.112976 942.373169 205.171494 28.541666 206.088028 591.568237 206.107971 403.000763 206.179169 12.571428 206.341385 66.230766 206.603943 24.245689 207.069794 151.610168 207.092484 304.490295 207.128952 19.007353 207.47963 48.028572 207.634949 24.013889 207.948914 29.242647 207.980743 17.086538 208.051239 26.005434 208.119736 271.148804 208.191788 16.017857 208.27211 20.185606 208.375061 7.75 208.630341 37.578949 209.108475 6490.058105 209.171738 190.1875 209.21788 32.204544 209.299683 68.329918 209.402954 15.796053 209.424286 74.003571 209.447449 41.360294 209.469757 11.45 209.524185 16.266304 209.554398 17.307692 209.86676 19.0 209.901093 16.375 210.112061 680.062378 210.17627 22.166666 210.226013 7.5625 210.320618 16.083334 210.359192 35.111843 210.381104 28.005953 211.092422 15.375 211.453445 22.53125 212.075272 49.242645 212.719284 7.25 213.791107 31.25 213.922165 50.471153 213.963486 27.920454 214.092972 62.666668 214.135101 45.16346 214.600418 12.5 214.815979 50.456818 215.003372 13.020833 215.060501 50.680557 215.081223 187.809998 215.118622 4232.499512 215.181656 80.310349 215.212112 47.014706 215.268799 16.075001 215.300995 17.125 215.325287 44.005436 215.437531 17.25 215.500717 29.645 215.535522 22.339285 215.585953 14.375 215.631287 27.013159 215.672195 30.19758 215.71814 11.086538 215.739578 31.166666 215.774353 21.028847 215.840073 13.240385 215.927979 55.480633 216.091324 20.11574 216.120071 309.73172 216.184113 15.125 216.25502 22.285715 216.306213 13.444445 216.37384 12.25 216.446152 26.326923 216.547592 26.083334 216.674881 12.5 217.113815 1272.439209 217.176086 35.165321 217.259598 23.23077 217.330887 9.284091 217.351181 27.285715 217.438477 26.11574 218.096207 402.050812 218.113174 245.929871 218.176163 10.007353 218.632858 17.25 219.092331 114.695511 220.846603 22.148809 220.983032 26.102272 221.110657 830.267456 221.215118 22.226852 221.240982 37.047619 221.277206 38.308674 221.417023 29.458334 221.484283 11.066176 221.749863 8.5625 221.820953 23.045 221.872849 50.395161 221.997162 9.007353 222.031403 32.799999 222.105255 2297.77002 222.178757 40.017857 222.206909 12.066176 222.242706 45.363636 222.42662 16.200001 222.726624 17.408333 222.787506 20.556818 222.806885 38.458332 222.936386 17.0 222.967575 16.245001 223.091141 356.285645 223.124237 1924.846313 223.185471 79.460228 223.211792 34.003204 223.250061 14.285714 223.462967 18.242647 223.654526 29.779411 223.684753 10.284091 224.088242 202.183823 224.123352 72.165543 224.179626 9.142858 224.47142 10.027778 224.786896 37.375 225.139572 23.75 229.09761 36.190475 231.085754 165.25 231.110977 101.637192 231.15062 14.022727 231.780502 63.001762 232.090698 53.125 232.147308 47.219593 232.554382 8.284091 233.10817 179.919189 233.144073 72.160713 233.29335 41.555851 233.324921 8.25 233.368332 55.125 233.430679 24.25 233.531113 12.2 233.558258 14.005435 233.60878 8.875 233.717041 22.038794 233.74173 27.5 233.76123 26.020834 233.788315 46.695515 233.824173 11.011364 233.871277 67.920456 233.915268 17.694445 233.941238 15.027778 233.968155 32.219593 234.015854 32.005951 234.043716 14.347222 234.11409 152.6875 234.160202 45.565216 234.244995 30.219595 234.292633 25.048914 234.388199 19.25 234.415192 13.022727 234.58046 41.086956 234.657272 49.474056 234.721451 12.25 234.772156 24.125 234.942703 16.022728 235.002762 14.347222 235.124557 23306.722656 235.20697 483.698761 235.233139 165.254898 235.268021 85.13636 235.299332 111.675674 235.340073 166.001434 235.363785 101.009613 235.397797 84.125 235.439499 80.006577 235.469131 66.449074 235.507935 74.102272 235.545517 98.339287 235.611298 49.112499 235.629044 20.799999 235.679214 102.422417 235.723389 47.339287 235.780701 19.446428 235.84166 55.714287 235.892868 34.920918 235.926056 19.111841 235.978653 35.636364 236.016495 26.25 236.039963 122.059212 236.09137 101.789139 236.125931 1682.341919 236.188568 92.370613 236.343445 35.841217 236.379425 40.16346 236.411789 78.054825 236.432251 33.48077 236.507751 42.097828 236.610382 19.083334 236.722122 58.673508 236.830322 10.8 236.893158 18.148809 236.935822 15.208333 237.128815 11.041667 237.250656 7.225 237.589767 27.003571 237.643402 34.03846 237.697037 8.0 237.730698 48.471153 238.097366 785.446716 238.139694 52.923077 238.168701 30.23077 238.180023 19.025 238.394836 21.004032 238.432449 22.0 238.711884 39.57143 238.856949 11.240385 239.079819 195.908112 239.118225 305.551727 239.168564 16.160715 239.545761 37.028847 239.680405 45.0 239.831268 24.022728 239.965622 14.694445 240.20842 31.211206 240.326996 33.326614 240.474152 15.125 240.535233 45.625 240.671005 22.571428 240.742645 17.076923 241.065063 77.653984 241.098572 7788.475586 241.167297 156.183823 241.215515 21.285715 241.241028 34.842106 241.297028 60.68145 241.350632 25.53125 241.396194 21.266304 241.447037 48.685974 241.499451 19.266666 241.547623 24.030405 241.601974 10.375 241.642899 38.0 241.666107 24.225 241.82222 19.889706 241.856949 47.440475 241.898422 71.656815 242.017761 19.01923 242.101562 403.07254 242.185257 50.920456 242.245651 9.035714 242.401291 57.976353 242.419769 20.102272 242.518311 71.121948 244.144882 111.64286 244.323608 26.025 244.623947 7.041667 245.102249 15.083333 246.13266 216.205002 246.181885 21.004311 246.403885 11.005953 247.138107 38.003788 247.671127 39.693966 247.736496 18.333334 247.864716 12.041667 248.117981 32.01923 248.65181 36.640625 248.688339 29.004999 248.743179 32.285378 248.907028 29.245689 248.919754 10.160714 249.017609 15.363636 249.129318 627.356873 249.193329 22.100807 249.352615 24.603571 249.384644 7.347222 249.873672 9.017858 250.024994 101.942963 250.099182 1945.87561 250.131699 610.152649 250.179062 44.81818 250.2379 7.0 250.305939 14.889706 250.416611 7.0 250.504944 11.5 250.551529 35.00658 250.709137 19.920454 250.722443 35.097828 250.805145 26.083334 250.848297 47.183823 250.876892 12.05 251.043457 61.18409 251.106903 310.113647 251.139236 297.456024 251.189545 8.5625 251.218475 16.007353 251.266251 11.225 251.411606 45.072674 251.452179 15.408334 251.570206 26.321428 251.698441 23.047619 251.897186 27.428572 251.919403 36.049419 252.07518 66.889999 252.114853 2546.391113 252.206436 37.802776 252.251373 57.90369 252.30098 20.720238 252.322617 50.283451 252.395859 17.008333 252.438766 72.182228 252.470078 29.242647 252.488327 22.1875 252.532532 26.720589 252.550003 17.0625 252.632111 19.017857 252.665283 8.0 252.695999 12.28125 252.790771 18.778847 252.863159 22.160715 252.964874 46.786766 253.120621 907.372925 253.20752 10.2 253.301651 18.003571 253.441589 13.020833 254.102966 103.692307 254.171722 10.006579 254.188354 10.006579 254.410278 8.008333 254.438309 13.102273 258.126678 49.322369 259.130585 20.720238 260.124664 50.102272 261.10495 113.653091 262.107574 19.78125 262.728729 11.240385 264.813782 17.007353 265.123657 58.172413 265.147949 27.076923 266.096039 85.0 267.36087 27.208334 268.273041 12.013889 273.146332 19.875 274.15567 191.93399 274.185883 25.006578 274.52002 8.680555 275.298767 15.0 276.067047 25.387821 276.134857 269.847473 276.182861 24.05921 276.234711 22.058823 276.374451 11.111111 276.662781 24.226852 277.15152 93.0 277.468201 63.89043 277.824615 25.408333 278.096832 15.875 278.13028 1031.738281 278.198822 14.284091 278.358093 13.375 279.115662 980.246826 279.180328 17.0625 279.203217 15.035714 280.108856 332.404846 280.180664 15.0 287.565002 17.375 291.473236 22.003048 292.478088 26.094696 292.513428 24.816668 292.577148 43.23077 292.638641 40.42857 292.661469 25.322369 292.721893 30.118422 292.781403 13.164474 293.118408 196.246918 293.275726 7.0625 294.123779 258.015839 294.161438 4995.34375 294.284149 94.001579 294.316559 80.005432 294.367676 154.595581 294.391174 210.021255 294.430603 68.208336 294.470642 54.0 294.546692 88.155769 294.592194 22.111841 294.633148 115.777985 294.681091 21.5625 294.717102 77.889999 294.753693 72.13636 294.770844 40.454544 294.835266 34.009617 294.874634 20.004999 294.921753 67.197578 295.040222 55.5 295.135895 89.0625 295.163361 464.883209 295.215668 52.796051 295.246765 53.612804 295.380768 62.964622 295.417755 24.222221 295.520233 15.482142 295.638824 12.5 295.696655 31.920454 295.747223 22.125 295.836121 26.307692 295.950958 24.291666 296.035736 31.245689 296.092316 108.033333 296.142151 39609.332031 296.214081 1596.469238 296.360596 104.297226 296.384918 89.4347 296.407867 91.905487 296.474976 58.339287 296.549561 128.915421 296.624298 75.187134 296.6828 97.910889 296.742828 87.297173 296.767029 78.781952 296.824615 133.444977 296.846619 108.896049 296.881714 58.907257 296.936554 16.875 296.992584 98.905914 297.014862 84.674561 297.053467 117.839767 297.079956 54.326923 297.143707 3205.425781 297.220764 112.408333 297.293427 40.349491 297.311127 46.275002 297.337128 35.761364 297.381287 33.00658 297.444183 60.166668 297.503326 67.400002 297.534241 69.07692 297.583588 8.041667 297.617371 46.112499 297.711639 41.444443 297.77121 23.450001 297.825684 35.695652 297.845306 31.390625 297.894623 83.61364 297.92334 19.006578 297.959351 18.053572 298.07312 20.049999 298.127563 60.001923 298.148193 27.408333 298.175598 9.035714 298.212921 49.26651 298.284088 10.0625 298.349854 47.243244 298.424133 29.208334 298.693451 74.78125 298.74057 20.173077 299.071381 17.0 299.104492 45.875 299.294037 15.076923 299.570984 23.390625 299.860565 35.81686 299.917633 29.693966 300.420654 26.045 300.511078 38.335316 303.849426 9.007353 304.090973 21.9 305.683655 8.0 308.732697 14.532895 320.139038 69.029411 320.350586 41.408333 321.522308 18.0 335.605652 26.048914 335.909912 64.173615 335.946503 74.59259 336.044739 62.111362 336.075134 20.0 336.109009 116.375 336.143768 141.333328 336.174591 62.059212 336.207916 69.016792 336.25589 88.654411 336.341003 108.781593 336.417938 64.739754 336.464294 27.002777 336.523193 55.16346 336.591949 30.125 336.620789 8.041667 336.663147 51.666668 336.764038 41.173077 336.808411 52.851414 336.852661 31.844999 336.899261 54.280739 336.926056 129.518616 336.994171 42.0 337.027557 52.390625 337.051697 52.009258 337.090759 60.160713 337.135712 80.111839 337.187653 62.002274 337.21347 26.450001 337.324738 41.670456 337.344849 34.289288 337.378265 13.571428 337.409546 23.642857 337.441406 25.328947 337.559143 23.041666 337.633209 18.363636 337.709381 32.244999 337.748962 17.9 337.773804 16.0 337.799377 16.291666 337.850555 31.017857 337.940063 21.174999 338.049561 35.388889 338.153137 62637.832031 338.231018 3219.386719 338.503998 72.505554 338.530457 53.222221 338.559143 94.176193 338.617126 161.913162 338.664764 188.237183 338.720428 142.201691 338.759125 67.105057 338.788696 186.682632 338.81955 197.158051 338.870453 51.202 338.934814 217.328003 338.973206 142.678101 339.014648 166.69606 339.0784 76.958336 339.154999 5123.353027 339.234894 134.368378 339.286652 159.963791 339.325134 58.771832 339.409454 17.625 339.449036 57.260418 339.495148 79.371216 339.531281 9.107142 339.596252 19.476191 339.644409 26.889286 339.676849 31.625 339.713959 17.31505 339.736084 27.342688 339.773743 10.0 339.806946 22.625 339.826691 26.247789 339.873627 76.454193 339.906372 33.149391 339.97052 32.09 340.149445 8.083333 340.188843 39.612499 340.272034 15.322369 340.419708 17.363636 340.490814 36.487904 340.696075 58.34631 340.862762 31.030405 341.08255 21.875 341.140594 7.5625 341.240295 19.160715 341.338226 19.004311 341.531189 25.235294 341.582123 7.347222 341.601685 14.142858 341.680237 18.225 341.769348 10.375 341.815063 21.333334 342.889618 15.017858 342.979248 9.009615 343.121002 24.5 343.317474 14.532895 344.766235 21.148809 344.837372 10.0 352.189423 7.0 373.661194 26.165541 389.16394 14.035714 408.149353 21.125 481.341919 15.796053 482.430725 19.100807 538.08136 14.011364 551.692932 65.715912 551.732971 17.245001 645.40918 10.008333 END IONS BEGIN IONS PEPMASS=609.115 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV687776 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Cc1cc(ccc1C(=O)NCc2ccc3B(O)OC(C)(C)c3c2)C4=NOC(C4)(c5cc(Cl)c(F)c(Cl)c5)C(F)(F)F INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722022 SCANS=27 115.053078 285.591919 115.352524 26.375 116.062225 62.63158 116.087929 9.240385 117.048431 281.395172 117.094864 17.013889 131.085419 1225.641846 131.14563 17.020834 131.200073 22.595589 131.314499 36.197582 131.373886 13.013889 131.469421 21.408333 131.869751 21.125 158.655594 22.816668 159.071381 106.227272 159.118423 8.875 160.050049 95.764832 160.068512 531.301941 160.285934 14.013889 160.325455 23.907259 160.397079 17.361111 160.547897 9.0 173.290283 35.33654 173.313583 14.009615 173.435089 21.405001 173.620621 8.284091 174.054932 53.695515 174.095581 3380.219727 174.150314 94.640961 174.175735 103.754463 174.206345 40.666668 174.240997 82.881668 174.261597 124.557693 174.314987 63.224998 174.386963 26.038794 174.423645 33.0 174.481262 40.333332 174.583115 48.245689 174.612045 29.446428 174.630554 16.363636 174.666931 42.450001 174.722504 15.041667 174.851608 73.609756 174.893204 72.390244 175.013474 17.25 175.041977 118.469696 175.092392 25662.828125 175.148575 543.796082 175.195312 89.149391 175.223938 68.322365 175.243332 35.25 175.262024 40.285713 175.290833 52.076923 175.334412 75.040001 175.371643 63.003048 175.399857 67.375 175.42482 90.16346 175.448273 56.025002 175.499893 110.510635 175.532272 59.150002 175.55954 85.529411 175.595581 62.117645 175.615631 38.020832 175.642654 28.113636 175.662308 18.166666 175.677521 24.333334 175.721405 12.571428 175.751465 84.489868 175.828003 38.005001 175.846924 18.125 175.878708 43.003204 175.945312 79.47406 175.976379 57.875 176.003281 31.368902 176.094925 1837.990845 176.151352 48.737244 176.224899 6.125 176.294418 20.076923 176.467056 11.571428 176.565155 9.075 176.642288 50.964622 176.676544 54.094696 176.700775 23.148809 176.812546 98.159172 177.033295 5.225 177.276627 59.349636 177.432373 9.142858 177.803299 12.022727 178.077606 20.28125 178.327896 13.0 178.699753 24.226852 215.729034 88.081665 413.023071 38.090908 413.144592 33.307693 415.594421 33.066666 415.697815 53.041668 415.792999 35.004032 415.952545 13.148809 416.140076 21.657608 416.389099 11.28125 416.644989 22.291666 417.014038 16.333334 417.125488 22.148809 417.426208 11.059211 417.779541 27.111841 418.000732 3613.050049 418.087921 84.00219 418.157227 32.003788 418.215576 21.107759 418.329407 29.069445 418.380219 31.291666 418.52771 27.183823 418.550049 23.045 418.592407 37.044998 418.61615 9.125 418.904266 39.942307 418.962952 16.0 419.005066 526.697632 419.069824 39.11842 419.511292 20.363636 419.632599 18.0625 419.993408 209.238861 420.068176 45.761906 420.150452 39.160713 445.755157 23.041666 447.027832 57.967106 447.084961 14.041667 449.017456 82.472061 551.068665 330.52655 552.064514 23.025 555.702026 5.160714 560.894592 14.532895 562.050598 22.6875 562.687988 28.125 562.733398 11.125 564.170898 18.360294 565.10553 1883.860107 565.203735 19.03125 565.236816 12.05 565.340027 56.694443 565.411499 17.796053 565.569275 12.083333 565.61731 26.003788 565.69104 21.125 565.874268 20.844999 566.109802 632.469482 566.167969 84.020454 566.362122 5.0625 566.527832 18.071428 566.642944 33.375 567.068115 93.013885 567.104248 138.65625 567.166199 6.125 567.242371 12.675 567.293457 26.272728 568.375977 12.25 575.268372 33.603573 576.627136 14.008333 591.105286 379.502716 591.168579 24.013889 591.215149 5.25 591.294312 7.0625 591.414429 20.782408 591.490051 30.246952 591.543823 5.013889 591.938477 10.027778 592.106628 111.330696 595.075378 16.796053 595.592346 14.005 604.677429 19.066177 604.75116 47.003571 604.959961 12.111111 605.032166 46.640957 605.074829 57.892857 605.168396 103.222824 605.259644 68.458336 605.331543 74.001923 605.379578 81.002274 605.441284 47.0625 605.550537 46.083332 605.636169 45.0 605.6875 23.326612 605.75061 28.083334 605.786621 117.57444 605.816467 63.036289 605.909912 26.007353 606.012939 25.004032 606.077881 53.923077 606.140686 15.5 606.306091 28.5 606.33844 19.041666 606.385498 43.778847 606.456421 6.125 606.605957 119.191177 606.756592 14.083333 606.818237 39.025002 606.96405 18.008333 607.005615 14.0625 607.161072 23.0625 607.226807 14.321428 607.898926 29.852272 608.108276 107.041 608.216003 21.041666 608.344299 25.204546 608.509216 36.603573 608.616821 16.778847 608.901367 9.160714 608.958374 18.0 609.113708 25992.126953 609.341553 189.906754 609.398315 162.215424 609.432922 162.083328 609.497803 183.125 609.567322 191.326538 609.673401 305.230011 609.75946 143.518677 609.820068 90.737244 609.891724 107.25 609.965332 86.690002 610.017334 115.469444 610.115173 7228.291992 610.225708 180.018524 610.292419 116.481667 610.313416 92.118423 610.378296 26.28125 610.425903 78.875 610.501465 90.064476 610.546082 36.81818 610.615112 63.560001 610.644897 79.890434 610.682861 80.0 610.727173 179.28804 610.796997 17.5 610.852966 46.346153 610.887634 58.002453 610.976746 92.63269 611.023682 44.390625 611.09314 21.657608 611.132935 29.408333 611.171509 11.240385 611.222717 16.066177 611.256775 49.260418 611.342102 74.796051 611.472168 22.458334 611.524658 57.755138 611.566772 19.020834 611.652954 34.224998 611.962769 23.642857 612.248779 33.720238 612.298279 18.48077 612.598755 16.5 612.694336 31.133064 612.823547 48.009258 613.140808 5.041667 613.282288 14.778846 613.426575 8.035714 613.779907 7.009615 613.963684 10.920455 613.995422 15.13587 614.372864 20.454546 614.435791 22.969828 614.486206 12.017858 614.659851 10.2 615.17688 5.0 618.079712 10.011364 624.853699 23.692308 669.038391 5.083333 672.796204 19.022728 789.374878 33.44643 962.231384 38.080128 END IONS BEGIN IONS PEPMASS=183.094 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV001625 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=NCCCC(N)(C(F)F)C(=O)O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722023 SCANS=28 100.056946 499.883728 100.107712 18.375 100.160286 10.027778 100.281494 27.76923 100.308784 19.6 100.502174 40.793606 117.913071 26.03125 118.043671 340.813354 118.073074 23.011364 118.090027 14.675 118.212273 16.440218 118.43811 20.160715 119.140732 14.5 119.31176 64.257141 119.364746 54.324326 119.396347 18.240385 119.440269 39.047619 119.470619 67.615387 119.506317 43.388889 119.539154 60.013889 119.549744 70.400002 119.561974 76.407608 119.589348 30.333334 119.630867 15.0 119.646065 19.4 119.660095 20.450001 119.693092 22.961956 119.71257 18.480263 119.771721 5.160714 120.002831 19.556818 120.032745 83.111115 120.062164 34167.371094 120.110107 1070.416382 120.195847 101.397057 120.240105 168.465302 120.273933 92.380348 120.290665 79.728668 120.316414 121.771431 120.338707 117.644501 120.367775 23.308823 120.381622 74.764435 120.414803 18.097973 120.437447 17.53125 120.46566 31.003204 120.491829 72.164581 120.54586 38.061275 120.577156 55.719341 120.60215 25.35 120.644356 50.720589 120.658012 89.481667 120.684738 31.375 120.69738 42.222828 120.717812 22.071428 120.756218 35.5625 120.783379 19.0625 120.826271 52.564026 120.889885 12.0 120.90519 15.266304 121.013481 19.6 121.044647 109.886795 121.064301 279.005432 121.095139 29.200001 121.257385 36.115566 121.27655 7.125 121.314156 9.041667 121.563499 7.0 121.663841 35.094696 121.686844 21.521551 121.75206 18.520834 121.767853 26.455645 121.840401 18.020834 121.887123 14.125 122.004601 14.666667 122.076302 122.36364 122.096382 52.640625 122.571129 52.044014 123.462502 28.432142 147.519409 11.183824 148.062012 50.680557 148.131058 6.0 165.185593 30.003204 165.243729 7.375 165.288452 29.27174 166.066742 2814.637695 166.121704 81.086266 166.134766 52.008335 166.169525 8.680555 166.25853 15.471154 166.309433 14.694445 166.431305 12.022727 166.462402 8.166667 166.517029 22.041666 166.705902 25.9 167.070816 24.148809 183.098083 89.49128 183.154999 5.0 320.39209 10.0 916.518677 222.36232 END IONS BEGIN IONS PEPMASS=462.046 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV687775 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC1(C)OB(O)c2ccc(cc12)C3=NOC(C3)(c4cc(Cl)c(F)c(Cl)c4)C(F)(F)F INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722024 SCANS=29 117.068436 203.684204 143.081604 59.723213 158.095627 86.114288 158.193283 97.576324 158.335724 5.041667 161.071335 77.128166 187.098007 25.816668 190.94751 99.962379 202.107498 99.980003 202.146332 10.471154 203.312637 42.45153 220.800201 17.657608 260.943054 55.285378 345.056274 98.097824 359.988708 90.678764 360.044739 10.45 378.003815 80.211205 378.05307 7.75 378.205292 6.125 378.706116 28.246952 387.695435 12.05 387.983429 21.390625 390.006531 391.042084 390.986023 81.1661 391.009705 115.044357 400.02298 81.458336 404.005157 98.030304 415.785492 9.556818 416.248291 12.675 417.938721 23.446428 418.037048 3372.880127 418.123138 49.284092 418.153442 32.657608 418.2659 33.130318 418.289368 41.595589 418.39798 27.285715 418.486511 40.360001 418.514954 60.01424 418.545746 49.349998 418.611053 11.75 418.635986 11.208333 418.67868 22.140625 418.817017 10.125 418.931427 22.0 418.985992 5.333333 419.039978 593.532837 419.147552 28.4 419.305359 17.005434 419.351807 60.764706 419.424744 26.694445 419.447845 13.005 419.511963 24.173077 419.562073 27.765625 419.798615 11.25 419.869263 38.011906 420.035156 219.917374 420.146423 6.013889 420.438843 9.142858 421.716736 13.0 423.168274 14.322369 457.16571 12.8 458.928497 19.25 459.04483 13.005953 459.126831 16.05921 459.156647 37.851414 459.259857 28.322369 459.382996 72.270271 459.439972 14.625 459.477173 46.045456 459.902283 28.888889 459.999481 13.444445 460.085236 6.75 460.160309 50.326923 460.215851 5.0625 461.371735 41.520832 461.560242 21.003048 462.044891 7066.959961 462.130951 153.839996 462.20697 18.625 462.233185 15.066176 462.271698 14.284091 462.337891 10.03125 462.367828 20.160715 462.424713 26.75 462.460907 50.003571 462.497192 14.0 462.560028 80.889282 462.659607 28.047619 462.721832 74.884804 462.802277 70.083336 462.854004 29.405001 462.921692 15.017858 462.979187 17.347221 463.047699 1373.720215 463.117218 85.012932 463.184967 33.5625 463.318481 11.408334 463.360535 27.008333 463.430725 24.529411 463.716553 24.444445 463.947632 20.005953 464.091919 14.892858 464.187469 21.174999 465.680298 7.2 466.01355 16.53125 467.135223 5.0 467.206116 18.625 481.633179 12.0 557.378479 6.0 END IONS BEGIN IONS PEPMASS=344.179 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV637229 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=ClC1=CC=C([C@@](C)(C2=CC=CC=C2)OCCC3N(C)CCC3)C=C1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722025 SCANS=30 100.630898 37.275002 101.040054 745.658752 101.543861 42.723213 101.596443 43.422413 102.046997 1690.498535 102.302536 37.165539 102.846924 74.314285 102.862778 39.260418 103.054611 10032.93457 103.108856 152.00119 103.193359 42.805 103.270424 48.470745 103.286575 48.333332 103.332977 68.214996 103.456429 40.510418 103.495438 63.375 104.057343 862.53772 110.097694 259.526886 112.112274 842.26355 112.156639 51.168919 114.404243 46.0 114.494141 62.449467 115.052856 120.347221 128.105682 508.571198 129.111633 115.11364 129.133713 46.5 129.364471 43.599998 129.40419 99.160713 129.473404 149.160721 129.515564 46.923077 129.539597 54.061275 129.571487 58.028847 129.604507 98.641029 129.631027 60.210526 129.670868 115.597687 129.737625 98.489815 129.808151 58.603573 129.909256 75.654411 129.955505 48.002777 130.080231 50.80357 130.123825 72357.890625 130.172775 3499.214111 130.374435 179.774994 130.409058 80.58371 130.428253 77.32621 130.439682 78.736687 130.473923 58.955708 130.489777 108.841881 130.511368 69.48288 130.53476 151.010574 130.592484 138.031769 130.610931 87.846222 130.637589 65.872681 130.698898 94.881668 130.726212 92.703827 130.753998 84.14286 130.823486 78.107758 130.837601 68.851967 130.892487 84.447289 130.940948 56.121212 131.126282 2719.133301 131.233826 63.969826 131.246063 45.280174 131.346939 48.42857 131.396378 48.025002 131.582977 37.125 131.626556 62.20916 136.333435 97.6875 136.387817 67.820312 136.411102 37.387821 136.439026 55.010418 136.476135 59.0 136.753601 48.765625 136.866592 39.052967 136.906479 42.560184 136.982559 362.007263 137.015869 16515.294922 137.06665 477.183716 137.095184 90.469444 137.130478 79.0 137.175476 64.68145 137.235855 72.769234 137.258118 61.160713 137.283569 63.775944 137.383133 43.765625 137.400345 47.153847 137.437363 82.0 137.471603 45.5 137.510574 54.00338 137.740173 35.450001 138.019272 910.061646 138.143509 44.28125 150.048126 115.291031 150.175323 62.081665 152.060608 397.537994 164.199448 59.298782 165.069962 5108.493652 165.122238 148.204163 165.158401 51.720238 165.197174 46.637196 165.377686 38.363636 165.42836 39.41346 165.575775 43.406914 165.861435 35.48077 166.076035 173.163467 166.51944 46.599998 169.011292 48.140625 176.060455 79.01136 177.484406 207.027435 178.077362 1995.507446 178.132294 149.125 178.154526 97.256355 178.261978 70.564102 178.291626 57.0 178.391251 65.756149 178.960129 47.440216 179.03302 116.781593 179.085678 20164.1875 179.142929 576.828003 179.181107 154.966949 179.241394 73.048912 179.312256 129.31601 179.36441 168.753616 179.421143 55.002193 179.436356 37.367645 179.461441 71.714287 179.532379 69.125 179.55899 113.027779 179.583359 89.049606 179.676086 62.816666 179.725128 66.072678 179.745667 56.083332 179.78009 38.941177 179.86058 41.166668 179.87587 42.18409 179.941727 56.844299 179.998886 39.308823 180.0569 130.063492 180.093628 26035.685547 180.150909 914.168579 180.203354 170.708328 180.27713 130.31601 180.310211 94.512497 180.347504 88.005951 180.37706 82.493851 180.412903 75.368423 180.425919 56.01923 180.484833 69.574997 180.522003 104.131493 180.569992 85.015846 180.600998 82.035713 180.639099 39.266666 180.677048 74.909088 180.712692 149.040054 180.740372 56.942307 180.802277 67.485291 181.09729 1985.444702 181.156174 41.058823 181.286743 39.469444 181.330429 99.404816 183.815369 49.03125 184.113556 90.444443 199.030579 213.765518 200.039062 368.612549 201.041779 102.803276 202.523804 78.485214 211.462585 43.560001 211.770508 35.615383 213.045456 385.118073 213.16066 77.040817 213.187714 48.679054 213.276108 48.30682 213.700226 57.336113 213.733429 112.705879 213.763107 182.024994 213.80867 305.094238 213.842422 254.038788 213.884644 330.901306 213.909943 365.65686 213.942978 312.780487 213.968018 314.78125 214.03363 346.893005 214.088135 255.085114 214.129486 263.164459 214.199966 132.094696 214.259277 170.678574 214.304855 120.284447 214.363388 248.23111 214.4646 89.224998 214.507339 90.881096 214.538727 220.600006 214.580139 185.475006 214.647461 70.852272 214.666611 45.076923 214.717209 171.520996 214.803528 124.0 214.825623 117.149391 214.862854 86.471153 214.887238 143.383804 214.910065 133.001755 214.943985 60.224998 215.063614 352539.71875 215.504654 220.46994 215.558487 238.259521 215.591705 364.144653 215.624817 258.116455 215.652023 343.930847 215.717697 270.738617 215.750397 134.163925 215.784485 156.215591 215.816086 119.163971 215.848969 70.200706 215.866776 71.092979 215.899506 144.356995 215.924301 101.761261 215.960449 96.660309 215.987534 165.709091 216.066422 24933.046875 216.165024 175.020706 216.246307 126.072266 216.278137 85.827477 216.317352 192.422974 216.348053 216.166245 216.397858 59.3694 216.435242 133.240189 216.466507 90.2313 216.496796 145.232101 216.542862 94.376907 216.56218 78.408318 216.580643 118.252724 216.599533 72.83963 216.628693 86.524323 216.681061 118.714355 216.731812 75.616798 216.774048 150.071213 216.82637 73.286522 216.847107 149.929138 216.874634 43.57143 216.970474 130.10881 217.03923 62.80357 217.061584 387.30481 217.137802 69.38533 217.249008 54.782406 217.35817 112.740944 217.394196 53.16346 217.472672 71.96154 217.608093 125.108871 217.714172 41.512501 217.736557 65.247643 217.801132 77.721153 217.854446 38.291668 217.884354 43.592594 217.915283 61.030487 218.027832 93.026711 218.102402 55.545456 219.437546 39.537792 219.992035 49.669445 220.251297 46.462837 220.563217 41.5 221.214417 40.007576 224.163635 57.097828 281.760406 37.636364 343.024841 46.25798 344.096558 161.540543 344.17865 4793.0 344.255585 86.002907 344.281525 52.125 344.390259 40.058823 344.435425 37.005436 344.448303 37.041668 344.500427 87.0 344.703796 52.515625 345.053284 39.454544 345.181793 243.363327 710.408691 49.16346 END IONS BEGIN IONS PEPMASS=473.13 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV687800 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(C)N=C1C=C2N(c3ccc(Cl)cc3)c4ccccc4N=C2C=C1Nc5ccc(Cl)cc5 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722026 SCANS=31 152.062241 70.878426 154.059906 86.769234 155.057465 42.469444 155.382462 34.29657 179.059692 131.005676 229.051697 37.889286 256.082825 55.247952 266.057678 65.125 278.059998 127.973991 278.720734 32.0 283.098755 204.60347 284.104218 97.841217 285.113342 169.720932 292.583832 35.351746 293.069153 174.882401 294.078827 552.892883 294.161346 52.816666 294.71875 33.799999 304.065948 45.115742 305.070007 295.087433 306.087921 121.678764 316.045288 48.734756 317.061523 44.557693 318.070526 63.890625 319.071655 212.132355 320.080292 49.537792 346.105774 146.040817 347.120361 69.001709 359.126099 92.61731 368.100647 37.695515 378.078003 58.26535 380.093445 126.782257 381.076935 93.605553 381.098969 49.605 387.548309 45.923912 392.727173 31.19853 394.098328 62.308674 395.105438 1083.275513 395.801239 56.518677 396.106781 317.086273 403.569427 38.075001 404.071808 792.960144 404.227478 31.347221 404.44342 35.266304 408.117706 47.603573 413.659363 45.008335 414.051147 42.009998 416.072174 59.406914 423.136169 100.633621 426.48938 45.020454 427.941345 40.035713 428.565796 34.111843 428.985474 86.390244 429.066254 2807.564697 429.153046 57.266666 429.179474 44.888889 429.23819 57.483025 429.274292 39.529411 429.453766 31.066668 429.520813 41.226852 429.635284 49.892857 429.67627 47.16346 429.708069 43.636364 429.973938 68.013161 430.077423 930.181519 430.154266 35.003048 430.18573 49.760418 430.819397 42.125 431.037384 78.050003 431.083252 11652.194336 431.19574 112.23214 431.287903 76.001541 431.330414 70.778229 431.420593 42.0 431.461243 38.014706 431.506714 81.115387 431.543427 64.020836 431.566071 58.125 431.599274 49.16346 431.640625 70.639999 431.678436 72.06649 431.939606 37.575001 431.98175 40.102272 432.033661 31.75 432.086884 522.625 432.267273 103.001053 432.365784 34.642857 432.512817 62.903225 432.799255 38.055557 432.864471 60.002907 436.348572 36.432144 440.065033 70.224998 443.082916 143.587204 457.090973 61.963234 458.10437 147.727936 460.012238 59.693966 463.897156 42.25 467.419922 32.049999 469.614258 47.408333 469.912018 31.005953 469.970184 43.450001 470.012817 156.213028 470.039642 162.694305 470.116211 211.449997 470.154968 230.474625 470.211273 418.247955 470.27829 409.164948 470.369598 222.142044 470.406982 329.222534 470.447113 264.049408 470.493805 309.573975 470.544647 297.100403 470.633942 246.56105 470.670074 252.065857 470.710785 169.291122 470.771179 179.70639 470.830566 121.111115 470.868958 90.069443 470.967102 148.008331 471.017548 77.360291 471.073486 122.939514 471.103088 105.242813 471.150818 99.006577 471.1987 67.171608 471.276062 131.04892 471.325806 43.450001 471.362457 36.778847 471.405701 72.612503 471.449066 55.57143 471.518799 224.59285 471.564545 150.0 471.656464 125.188683 471.714294 99.24324 471.806366 61.00893 471.901794 104.612503 471.973785 46.210526 472.095551 96.471153 472.151611 83.041664 472.250732 39.964287 472.555237 37.240383 472.5914 36.107143 472.631989 67.142441 472.691589 33.532894 472.778229 179.850006 472.811646 81.050003 472.981781 34.480263 473.131256 300057.875 473.857666 381.643005 473.939972 111.156685 473.970245 79.995186 474.012543 226.694199 474.048676 150.740433 474.13446 40050.984375 474.404755 184.891327 474.459595 144.655319 474.529266 310.526306 474.618835 252.800003 474.686279 145.418518 474.859406 237.719101 474.993958 61.714748 475.072998 142.947388 475.129272 1083.635254 475.291199 72.077675 475.340607 55.15379 475.386475 93.105553 475.415192 110.056152 475.527283 89.450912 475.558472 105.167221 475.598938 92.007141 475.683441 80.570656 475.764435 97.979729 475.825012 175.307693 475.90097 49.76511 475.924805 65.142609 475.970642 56.002777 476.094208 45.111488 476.190948 51.149391 476.224854 32.436783 476.331421 83.185608 476.384125 77.83239 476.433044 67.512955 476.472595 51.891148 476.521027 47.125 476.605835 61.577759 476.645966 76.548241 476.726868 45.979561 476.774323 45.788975 476.805847 44.456051 476.877258 55.288265 477.124939 51.094696 477.171204 62.938889 477.245361 44.979652 477.659271 58.844299 477.69516 96.297791 477.778717 40.391304 479.757965 32.084461 480.997467 31.408333 483.094452 34.025002 483.790955 46.515244 487.270233 34.260418 488.791992 34.02206 1132.319946 31.0 1263.660522 45.923912 1482.308838 33.737244 END IONS BEGIN IONS PEPMASS=387.108 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV020321 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COc1ccccc1C(C)NCC(=O)Nc2cc(ccc2Cl)C(F)(F)F INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722027 SCANS=32 103.048698 3872.864014 103.090805 96.133064 103.107239 46.344513 104.053291 378.015106 104.28022 63.697784 104.564522 60.107456 104.692482 46.385273 104.72097 42.012501 105.042587 76.043106 105.06443 23791.244141 105.108719 808.595093 105.154068 79.875 105.192848 43.031746 105.205437 114.379204 105.294876 48.00338 105.303955 48.308823 105.325394 60.297619 105.344322 126.919945 105.366043 114.431122 105.430656 42.71627 105.527107 62.007576 105.596558 63.820454 106.067101 1172.410034 106.175171 61.694443 107.043045 251.892944 107.079025 828.407654 109.057854 230.75676 118.067772 182.10228 119.043686 64.881668 119.409622 125.480637 120.050911 1834.906494 120.096535 89.630432 120.215973 48.083332 120.248627 44.778847 120.3377 93.01786 120.969551 50.166668 121.051323 89.668648 134.104828 77.490387 134.223511 69.19104 134.248154 48.11842 134.289871 138.52272 134.324356 188.006577 134.386566 340.011353 134.441727 256.297546 134.475708 325.243896 134.499146 226.445648 134.5186 183.907257 134.535568 165.56839 134.563217 251.895462 134.578125 223.462845 134.625626 253.675385 134.663452 202.231552 134.681976 174.742981 134.710693 195.560608 134.726288 114.734756 134.754776 110.5 134.793396 103.779411 134.815399 171.367432 134.854889 78.802635 134.882156 103.0 134.911987 54.333332 134.935226 142.694305 134.953583 61.183823 134.978104 131.039993 135.07489 404075.375 135.437408 130.134781 135.481827 242.161789 135.500992 363.417786 135.529419 223.673737 135.56691 201.175919 135.593109 167.101196 135.622604 126.73912 135.653854 162.706253 135.688324 148.744324 135.703979 81.53846 135.732635 120.428085 135.75946 104.975487 135.789856 141.199631 135.824631 110.203705 135.845901 128.071274 135.867508 237.257477 135.88829 87.710526 135.911819 80.568985 135.941376 120.145531 135.97998 65.676743 136.012512 59.678032 136.022461 84.314102 136.077988 20977.195312 136.126251 786.818909 136.158478 121.913925 136.177811 134.6465 136.201813 149.71344 136.215225 97.672707 136.27536 100.299438 136.321274 72.044189 136.361023 87.839966 136.381332 115.997917 136.454376 107.699959 136.485184 41.306225 136.537781 102.382118 136.62323 69.746292 136.671768 42.96632 136.685501 47.776283 136.731628 94.795311 136.77916 57.789295 136.804962 69.680511 136.94957 53.009258 136.973969 47.136364 137.002533 71.07753 137.06218 114.228775 137.116394 46.014706 137.244461 46.490383 137.496582 52.363636 137.764984 74.001709 137.916245 64.365257 145.363373 42.400002 146.621307 42.851414 158.461609 68.208336 233.982269 142.20076 253.028412 1168.360352 253.188568 44.044998 253.494186 55.53125 254.032486 87.65097 784.708862 55.493851 END IONS BEGIN IONS PEPMASS=368.038 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV006239 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Brc1ccc2NC(=O)C3(NCCc4c3[nH]c5ccccc45)c2c1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722028 SCANS=33 104.0438 87.972824 104.072014 14.666667 129.052841 53.064285 134.273895 23.013889 134.287415 8.333333 143.400085 36.764706 144.075928 1009.331421 144.123871 23.307692 144.144745 11.035714 144.249268 34.01923 144.663376 17.720238 158.074661 16.720238 167.103287 84.050003 167.118988 49.791668 187.871216 36.011906 204.07663 945.01825 204.135376 26.032143 206.052155 16.5625 206.090347 145.454544 206.12851 19.183823 214.061081 85.490196 215.069031 72.945312 215.832428 49.59375 216.074249 221.420166 216.132019 11.183824 217.084274 785.12085 217.146118 19.657608 217.248459 10.011364 217.618896 25.785715 217.646591 16.680555 217.874664 15.625 218.083481 92.89286 218.172989 39.130436 219.969742 35.197582 224.941223 40.08654 230.468567 23.002907 230.61647 9.240385 230.632858 36.125 230.690613 43.50893 230.727768 27.1 230.804565 36.205002 230.826141 19.666666 230.868179 13.680555 230.905975 12.0 231.045914 185.177536 231.088013 2286.29248 231.15007 63.148148 231.277954 40.80357 231.330261 23.083334 231.394012 13.5 231.420242 26.185606 231.515518 48.035713 231.728165 10.666667 231.861191 57.98349 231.908005 31.787163 231.977341 14.285714 232.039948 31.100609 232.095398 8626.916016 232.157547 214.097885 232.182892 82.125 232.258026 69.222221 232.278915 56.723213 232.310669 51.375 232.37355 45.55682 232.450165 22.006578 232.664627 33.140625 232.753555 59.281979 232.776047 61.720238 232.87796 16.204546 232.89389 22.235294 233.097717 837.028748 233.233963 39.002777 233.28299 41.779411 233.387451 44.408783 234.219833 16.53125 234.579971 24.173077 238.092255 9.680555 241.536591 11.183824 241.66095 51.225746 241.93866 49.342594 242.077774 117.004807 242.424149 20.048914 243.086823 3243.040527 243.152161 63.515625 243.176056 17.778847 243.21936 58.805 243.243835 67.031715 243.295731 16.25 243.418076 17.347221 243.47963 12.5625 243.671616 13.022727 243.706497 32.521553 243.861755 30.685976 244.064514 117.481003 244.091995 573.851501 244.144241 30.160715 244.26416 17.011364 244.361832 18.15 244.601181 20.083334 252.145508 21.84091 256.615387 30.654411 256.700684 47.173077 257.504639 61.054825 257.534912 43.041668 257.589203 45.107758 257.620239 72.491379 257.642181 48.016666 257.688873 85.102272 257.705292 33.592106 257.774506 58.367645 257.87384 24.889706 257.934753 40.004311 257.979614 31.458334 258.06778 29.84091 258.101166 13.375 258.232147 27.005434 258.273956 23.720238 258.297028 11.347222 258.324799 14.008333 258.463776 44.142857 258.542877 35.224998 258.561157 70.012497 258.610626 86.3125 258.658569 143.568176 258.700836 30.008333 258.750427 81.17794 258.779083 45.75 258.829559 34.076218 258.863159 14.225 258.906738 90.275002 258.935974 49.003048 258.960907 51.976353 258.986359 41.336113 259.02417 165.298752 259.082489 29969.132812 259.228668 31.793797 259.276917 93.108849 259.327881 106.958336 259.352814 72.119446 259.370819 95.162964 259.402679 9.569445 259.43399 101.933136 259.480225 56.828266 259.513 29.125 259.554901 49.889999 259.58075 157.20166 259.6185 40.645969 259.641205 62.285908 259.67572 46.017857 259.730011 105.108109 259.77536 74.796051 259.844299 115.421051 259.888214 29.027779 259.939911 85.800003 259.964539 31.889706 260.002594 22.361111 260.025238 73.23156 260.090454 35550.164062 260.286255 55.253967 260.344879 94.910904 260.392944 134.649368 260.434296 60.01852 260.47818 119.053795 260.507751 50.300766 260.566895 168.825607 260.651001 40.333031 260.723328 122.180557 260.758118 49.578255 260.808563 76.341286 260.844299 42.224781 260.869629 65.772713 260.914307 66.320175 260.97113 50.497208 261.003357 44.907467 261.028534 56.91618 261.092743 4003.193848 261.221436 104.79348 261.269257 28.166666 261.317871 35.125 261.372192 31.247576 261.416626 31.13587 261.451385 31.133064 261.523865 52.639999 261.547638 24.720238 261.675354 30.31579 261.714447 46.012501 261.731506 47.00658 261.866425 26.125 261.91153 8.086538 261.933746 35.048912 261.956604 30.541666 262.063202 50.149391 262.101837 12.892858 262.260742 24.160715 262.273773 15.45 262.424225 8.125 262.462524 11.556818 262.519989 8.041667 262.544464 47.890625 262.60022 13.160714 263.035461 46.400002 263.258942 13.25 263.750275 12.0 264.04422 19.692308 264.166229 22.020834 265.132996 8.0 265.89093 24.568182 266.972382 108.008331 267.532349 11.041667 271.085327 130.146744 271.245575 8.125 272.087708 159.052353 273.949432 22.0 286.088654 36.223682 292.976044 31.671297 293.991425 155.126755 294.135559 38.929878 294.21759 15.005953 294.986633 184.270264 296.001587 265.22876 296.070435 11.009615 296.184204 12.1 297.119232 25.05921 297.142975 8.013889 297.286896 44.206635 310.005157 15.482142 311.013916 302.363098 312.012604 198.208328 313.140411 12.041667 315.016083 26.9 317.728027 29.556818 319.835297 22.445 320.425079 10.0 321.000427 244.128906 321.386353 12.556818 321.93399 16.008333 321.980896 636.920898 322.058807 12.005953 322.083771 9.008333 322.131561 23.242647 322.200745 27.333334 322.4104 35.222828 322.686798 27.0 324.991913 473.122467 325.100281 8.0 325.884521 20.25 327.110901 27.765625 332.030792 9.0 336.157471 35.013889 336.789581 19.009615 336.890747 24.208334 336.91098 57.048077 336.989532 137.255203 337.010986 96.445312 337.063202 101.653984 337.098907 92.612503 337.142639 89.236702 337.199646 85.530884 337.222961 61.449467 337.261719 80.256355 337.298889 59.845001 337.339233 113.18409 337.42691 57.840115 337.504211 24.446428 337.543518 23.640152 337.60733 32.29657 337.639313 45.137932 337.671265 39.275002 337.710236 37.81686 337.773834 49.048912 337.792358 50.112499 337.824707 12.035714 337.88208 18.4 337.922058 67.884804 337.966278 62.23077 338.00058 33.75 338.032837 82.49324 338.112518 37.04348 338.15094 18.148809 338.194275 28.240385 338.296295 71.903687 338.321014 48.013889 338.52356 35.578949 338.60968 64.446426 338.740906 94.639999 338.810181 29.49128 338.830475 64.801468 338.877747 27.39674 338.919861 34.333332 338.942474 57.844299 339.009338 70982.992188 339.08905 3683.229492 339.413269 28.932692 339.487701 202.59877 339.544373 97.072578 339.587769 161.396637 339.658966 148.197418 339.69931 106.343399 339.739777 204.361237 339.763123 61.402142 339.824249 69.343956 339.855713 75.154762 339.920471 51.220959 340.011505 5693.033691 340.086273 132.393555 340.111359 84.523895 340.187347 105.432289 340.293427 151.54866 340.3302 104.642647 340.41507 93.859695 340.51825 40.270603 340.541595 44.004311 340.634338 68.336113 340.690948 29.160715 340.714783 31.052631 340.748505 48.666668 340.796844 58.450001 340.875305 10.102273 340.894989 54.201923 341.015472 52.041668 341.073059 33.444443 341.119019 10.0625 341.16449 42.102272 341.273712 42.033333 341.299744 47.013157 341.36499 47.007812 341.455963 37.520161 341.485077 28.049999 341.539093 51.889999 341.580902 21.125 341.616119 30.900862 341.659515 21.48077 341.711426 13.017858 341.731995 10.45 341.923584 36.027779 341.961761 14.008333 342.006836 40.284092 342.077576 8.0 342.154785 27.03409 342.766418 16.333334 343.088562 8.0 343.207062 8.25 343.237701 9.083333 344.535339 8.680555 344.896637 51.112068 345.185242 26.25 347.523468 9.0 348.938782 29.225 351.82074 20.654411 354.006744 11.321428 368.015472 903.028687 368.556213 21.778847 368.584625 21.408333 368.634491 20.568182 368.769257 34.462837 368.915344 73.130379 369.020172 144.422363 379.068115 29.779411 723.798096 21.01923 END IONS BEGIN IONS PEPMASS=386.188 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV020591 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(C)C(NC(=O)Cc1cccc2ccccc12)C(=O)Nc3cccc(c3)C#N INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722029 SCANS=34 115.053284 136.862671 115.294998 24.173077 129.384857 45.246952 140.223221 23.796053 140.299271 7.446429 140.315201 29.363636 140.355072 6.446429 140.380783 31.25 140.397156 21.173077 141.07016 8338.393555 141.148834 38.135868 141.164703 20.125 141.215149 34.219593 141.246948 79.155769 141.277359 60.094696 141.313492 41.03125 141.363663 57.003048 141.419281 17.875 141.470993 9.05 141.527191 37.017857 141.549988 44.172871 141.566071 26.307692 141.640701 6.013889 141.6866 98.191452 141.706955 32.0625 141.74057 27.5625 141.764999 24.6 142.074356 405.344543 142.121414 12.059211 142.285797 15.041667 142.353546 40.07143 142.748383 10.0 142.885956 19.140625 143.347565 31.0 148.606094 18.918478 159.055267 80.021278 172.074905 41.058823 173.107697 55.0625 186.18486 25.142857 186.698166 27.041666 201.101822 162.926285 201.13826 21.266666 202.113434 32.048912 217.265305 20.450001 217.303955 39.005001 217.391068 36.125 218.131256 310.031097 218.212555 7.2 224.104126 174.910889 224.157333 13.166667 236.643585 38.799999 238.639832 7.05 238.686279 20.875 238.725998 48.654068 238.75885 44.002777 238.833557 39.183823 238.887695 36.025002 238.947037 15.266304 239.000809 20.089285 239.033081 55.105263 239.097687 25.048914 239.310699 18.5625 239.471222 20.720238 239.54567 37.333332 239.583069 25.113636 239.649368 21.25 239.70192 15.160714 239.738251 34.727272 239.755219 14.2 240.138855 20410.478516 240.206116 528.485229 240.244522 123.284088 240.277176 91.349136 240.336014 89.0 240.360367 148.5 240.377991 113.625 240.429947 108.007141 240.486954 96.822365 240.526016 109.421051 240.561356 80.454544 240.612289 98.470589 240.656616 89.165543 240.714188 133.019409 240.751007 37.149391 240.781311 26.285715 240.806198 34.007355 240.865387 19.1875 240.915558 80.939392 240.94136 35.487904 241.005798 18.005434 241.141724 1932.637451 241.22728 18.048914 241.260162 19.017857 241.372421 7.0625 241.404251 32.125 241.475952 25.720589 241.578644 16.11574 241.649796 14.625 241.849548 33.197582 241.871429 31.291666 242.132675 31.799999 242.229874 34.666668 242.439178 8.009615 242.980316 21.113636 243.10672 23.532894 243.181778 25.307692 243.316818 14.041667 243.666534 27.160715 243.956848 22.674999 244.806747 7.0 266.627563 47.531864 266.718109 17.036291 268.132446 807.098328 268.20285 13.035714 268.706543 41.24662 268.729645 11.013889 269.125977 29.291666 386.181671 64.561043 854.185852 11.111111 END IONS BEGIN IONS PEPMASS=355.274 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV020120 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC1CC1C(=O)NC2CCN(CC3(CCCCC3)c4ccccc4)CC2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722030 SCANS=35 101.585991 71.287338 105.069176 116.444443 106.069862 73.755211 118.073662 105.469513 118.487907 5.0625 138.092285 126.451614 139.085999 83.041664 162.967575 115.449074 166.686539 18.211206 173.13118 181.228806 173.171265 10.0625 173.363937 45.120762 173.703018 12.360294 183.147614 442.792938 183.324142 7.2 183.404205 33.004631 183.453857 14.125 184.150009 124.586807 184.189713 7.017857 218.151703 125.17421 218.217209 5.160714 253.59436 52.911289 254.188492 48.145409 255.196869 47.612289 255.230164 11.28125 256.166351 112.041 256.203552 157.613632 256.238281 22.5 256.408173 7.041667 304.721405 42.387821 319.480743 13.5625 319.852478 50.047619 321.22641 90.023933 339.251587 26.28125 353.102356 24.360294 353.126556 9.25 353.177338 74.440475 354.290039 21.450001 354.662048 35.654411 355.275482 1745.645508 355.370026 105.481483 355.412781 23.160715 355.452148 19.094696 355.550537 15.007353 355.642487 11.321428 355.812042 14.471154 355.952179 19.339285 356.016663 40.625 356.07486 90.284088 356.277405 366.504181 356.363739 11.2 357.001526 31.349138 357.265198 31.852272 357.651337 13.892858 363.554596 21.84091 END IONS BEGIN IONS PEPMASS=400.056 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV000858 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Clc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=S)NCc3occc3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722031 SCANS=36 109.606026 15.125 110.999214 216.989731 111.261833 20.625 111.280556 7.0 113.069855 75.37191 114.07045 181.735809 115.03138 233.021271 115.072258 13.5625 127.028435 62.760059 128.040176 445.031342 128.088562 10.025 140.014694 126.736572 144.033737 53.0 144.098343 21.333334 144.263519 9.8 144.310745 20.15 156.033401 60.934322 156.058792 52.041668 158.96489 92.302322 158.980011 40.027439 158.997986 8.347222 169.575958 29.0 170.221939 17.041666 170.245956 8.225 174.10202 27.210526 174.309006 44.625 174.960083 927.320801 175.016724 23.0 175.242325 16.09091 175.256332 11.408334 175.3022 16.076923 175.644669 20.720238 175.9646 114.299179 190.932861 46.721153 192.113098 54.003048 192.137146 24.1875 207.083374 117.349998 253.017151 16.020834 257.438538 25.75 258.698853 10.03125 259.031982 149.210327 259.091431 8.45 259.355927 26.083334 259.393372 57.058964 259.471649 56.703487 259.516479 7.011364 259.555725 26.603571 259.616455 31.183823 259.633148 21.595589 259.67804 26.089285 259.796783 45.195312 259.865509 10.160714 260.015472 23.006578 260.105286 16.05921 260.329773 8.009615 260.374329 17.360294 260.535797 32.125 260.552948 35.444443 260.672913 30.799999 260.96936 97.934319 261.008575 135.608994 261.045288 15317.135742 261.112671 349.880432 261.186615 105.211205 261.241272 73.654411 261.262329 64.149391 261.302582 25.240385 261.322571 48.224998 261.366882 108.633331 261.41922 110.560188 261.439514 83.297623 261.494263 36.002659 261.532318 48.010868 261.571259 20.408333 261.59256 20.125 261.625732 20.799999 261.658051 48.367424 261.677368 62.231556 261.735291 30.852272 261.821533 19.480263 261.870514 31.592106 262.009125 19.480263 262.048706 612.480774 262.106689 56.272728 262.203369 5.125 262.23703 28.692308 262.365753 29.015625 262.565948 23.777779 262.755066 13.5 262.811127 10.0 263.043121 30.0625 263.134094 18.375 263.895111 22.375 264.18335 5.0 264.868286 15.625 276.053894 79.578575 286.04248 411.683716 286.102509 11.041667 286.644165 40.223213 286.728485 9.333333 288.04776 36.003204 299.754364 23.086538 301.223602 5.625 301.262848 16.071428 301.294098 85.520836 301.361237 11.05 301.397675 10.920455 302.181427 10.142858 302.250183 21.5625 302.713867 8.0 302.769165 23.5625 303.001953 5054.899414 303.118896 8.083333 303.19223 27.570946 303.2742 49.520832 303.36203 6.25 303.442078 13.778846 303.470947 15.1 303.495636 6.017857 303.547211 17.03125 303.573425 21.020834 303.768066 28.211206 303.798309 8.0 303.878601 42.666668 304.003052 194.91803 304.113739 9.0 304.221741 21.694445 304.335236 27.25 304.48172 13.333333 305.704437 12.041667 332.026611 183.777985 332.28186 5.160714 338.903748 28.803572 339.207916 10.920455 367.073853 37.840908 382.0354 54.520832 399.803253 12.0 400.058197 1260.884888 400.228149 7.25 400.483765 40.322369 400.610626 30.058823 400.959167 27.027779 401.00351 16.0 401.056976 39.344513 401.832092 8.5625 609.675171 6.011364 631.016602 14.025 1334.838745 18.48077 1694.415649 33.391129 END IONS BEGIN IONS PEPMASS=395.12 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV020391 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(C)C(C(=O)Nc1ccc(cc1)S(=O)(=O)N(C)C)c2ccc(Cl)cc2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722032 SCANS=37 104.634193 37.032143 107.536888 27.367424 107.673828 20.520834 107.736252 29.225 107.749916 25.35 107.847107 18.048914 107.959137 5.0 108.011772 1335.831909 108.044937 5575.796875 108.102249 98.290817 108.127289 23.375 108.1689 12.0 108.183372 14.053572 108.247314 34.515244 108.272667 20.450001 108.291031 19.471153 108.372299 17.083334 108.433212 17.520834 108.483665 9.0 108.538841 14.2 108.595673 5.041667 108.748611 23.211206 109.049034 152.184158 109.080826 14.5 109.20295 43.964287 109.228577 37.642857 109.531677 38.889286 110.496803 17.086538 117.069138 173.003677 117.132599 7.2 124.280067 22.360294 124.317513 19.111841 124.555069 9.142858 124.717804 37.219593 125.015305 4788.972168 125.107033 28.100807 125.139282 12.125 125.153908 28.066668 125.239372 18.0 125.277176 16.556818 125.302193 24.446428 125.418526 54.008335 125.511993 5.0 125.525208 15.408334 125.586494 13.322369 125.847481 13.164474 125.964592 28.003378 126.015358 22.5625 126.214615 15.164474 132.04155 37.011364 132.237503 15.148809 133.088394 132.5625 133.123138 15.005953 137.105438 360.692108 137.138779 48.112499 137.190552 5.160714 137.393356 28.446428 137.416153 8.0 139.030869 395.746704 139.060562 25.006578 139.166458 11.778846 140.016525 3019.412109 140.173691 12.778846 140.437256 7.446429 140.628006 5.0 151.218887 115.063728 151.232208 110.395164 151.268478 9.347222 154.195679 8.25 154.810318 17.0 155.068375 25.125 155.131073 36.565216 155.165436 37.052631 155.214188 27.9 155.256439 34.387821 155.299759 18.008333 155.312592 13.166667 155.335663 37.625 155.357544 87.330643 155.412903 48.333332 155.490631 32.149391 155.50827 57.476696 155.545685 18.778847 155.612259 22.13587 155.743774 10.5625 155.833969 12.0625 155.887833 27.5 156.011169 23208.146484 156.063065 580.005493 156.142258 81.891167 156.157486 58.5 156.182205 17.46125 156.20488 62.265724 156.233093 110.459351 156.27655 73.625847 156.309845 21.672619 156.342087 22.125 156.360504 37.160713 156.389801 16.360294 156.423828 71.030403 156.460037 60.633774 156.494492 50.373337 156.504944 38.323372 156.530014 103.190475 156.566483 43.934643 156.599136 49.469135 156.629501 47.885349 156.658554 41.55682 156.716415 14.0 156.83403 7.2 156.867279 13.920455 156.921188 11.28125 156.938614 6.05 157.014023 794.18634 157.082443 15.075 157.101074 20.225 157.13916 22.367647 157.217957 26.265625 157.256943 5.0625 157.281128 38.764706 157.312103 5.0 157.35582 61.455647 157.381439 9.446428 157.422699 10.0 157.597443 30.016666 158.091339 11.0 161.278793 15.086538 165.861526 9.075 166.171204 32.695515 166.226044 35.445 166.246445 80.40625 166.278503 23.204546 166.295654 61.363636 166.364288 42.344513 166.423706 28.205 166.524017 16.556818 166.651047 31.16 166.720123 16.53125 166.743118 5.5 166.983398 15.142858 167.037506 30.210526 167.06218 14356.368164 167.118973 265.923065 167.159668 88.084457 167.202728 51.157051 167.218491 56.297619 167.258133 91.056252 167.277893 116.938293 167.331482 35.485294 167.359161 10.125 167.37648 24.84091 167.396652 43.714287 167.43074 76.280174 167.460815 28.245689 167.497681 99.769234 167.541458 6.025 167.568802 11.017858 167.59108 16.4 167.605133 13.125 167.690475 60.5 167.883881 37.058823 167.942505 35.336113 168.065292 1363.328125 168.132675 77.41523 168.192993 50.39674 168.213058 19.164474 168.2267 18.605 168.276398 19.75 168.307907 19.349138 168.339066 16.796053 168.420227 30.408333 168.551529 22.440218 168.57431 22.5625 168.664658 17.245001 168.727875 8.284091 168.886017 26.025 172.72319 19.28125 177.044327 110.168922 177.849152 7.041667 183.109146 15.125 187.030304 92.048782 201.04216 211.681763 201.069168 34.003048 201.104095 11.125 205.284378 18.375 206.106537 93.209999 206.132553 28.066668 207.978561 22.818182 208.072723 119.625 208.112244 66.112503 208.351273 25.066177 212.023376 60.325001 212.052856 9.25 214.034058 16.125 214.779373 10.920455 215.050934 56.272728 215.073837 23.164474 216.0513 130.00325 216.217957 25.020834 217.319885 9.556818 218.031555 133.005554 218.058487 19.111111 227.048508 50.512501 228.049927 38.160713 242.033295 48.53125 243.044876 514.900085 243.07605 140.906586 243.225311 20.045 244.051315 314.08844 245.058945 154.125 258.10257 14.778846 258.576477 18.1875 270.073273 18.066177 274.097351 98.195312 274.143829 10.066176 276.532532 6.125 284.451447 8.160714 284.572937 25.680555 284.612152 75.346268 284.645721 15.019231 284.710815 30.0 284.761505 8.680555 284.845337 15.005 285.186005 15.111111 285.497467 12.025 285.697357 9.240385 286.099487 6132.145996 286.180145 116.435242 286.220001 52.183823 286.282135 17.285715 286.356354 20.173077 286.374054 27.390625 286.409393 36.920918 286.444672 8.102273 286.47464 35.344513 286.51535 18.48077 286.5672 41.728447 286.597778 7.05 286.680054 6.025 286.774323 9.284091 286.862335 35.852272 286.933594 24.030405 287.000183 27.6875 287.016113 26.084459 287.104248 880.236328 287.192963 15.225 287.233978 19.844999 287.346283 12.075 287.426361 33.875 287.565308 9.347222 287.582275 30.012501 287.641205 5.0 288.054413 22.446428 288.292542 10.920455 288.334137 40.160713 288.462158 29.219595 290.60144 21.025 291.043976 12.0 302.096771 73.471153 306.59491 19.148809 314.101288 20.446428 335.056244 21.142857 347.826904 7.160714 347.906586 38.36842 347.977905 29.289286 348.014191 52.402779 348.045563 53.80357 348.072906 53.18409 348.15329 30.205 348.183472 28.326612 348.332489 19.4 348.361481 24.025 348.495117 22.367647 348.566559 40.934322 348.839417 11.009615 349.131683 29.226852 349.326904 19.0625 349.385468 63.036766 349.502869 17.818182 350.062225 13809.34668 350.141724 388.398376 350.200928 117.775642 350.2258 82.324997 350.267456 52.537792 350.317535 66.235291 350.35434 106.340279 350.404572 23.666666 350.455963 66.240387 350.506073 67.449997 350.596039 39.120098 350.65033 83.476692 350.726349 42.25 350.765442 37.080883 350.803131 44.32143 350.838165 49.0 350.890167 16.444445 350.948425 71.090912 350.986725 37.680557 351.065033 884.560669 351.16156 61.347221 351.222809 42.765625 351.397736 14.0 351.520447 14.083333 351.59082 26.471153 351.612366 27.782408 351.743469 14.005435 351.801788 7.160714 351.841278 40.49128 352.061981 22.595589 352.174286 29.432142 352.320007 20.111111 352.494873 8.45 352.673279 18.799999 352.707092 21.163462 352.920074 44.025002 353.285034 7.102273 354.443329 8.125 356.574982 10.284091 366.15918 80.396736 392.658569 55.520832 392.71048 51.575001 393.250488 14.03125 393.513672 12.571428 395.067047 99.0 395.120972 2104.250488 395.255798 112.515625 395.327911 21.0 395.42215 32.470589 395.466675 40.0 395.499115 8.083333 395.64505 29.408333 395.689026 27.164474 395.724243 38.026161 395.859222 9.875 395.897278 14.204545 396.119629 282.0 396.156952 73.778061 396.222748 17.111111 396.304932 15.041667 396.340454 16.008333 396.728394 29.0 397.020386 45.370369 397.11676 40.625 397.316833 45.5 398.046417 14.019231 676.54718 22.066668 771.068909 34.375 1193.998901 14.291667 1254.65332 20.307692 1264.543823 13.25 1269.271118 6.125 END IONS BEGIN IONS PEPMASS=416.198 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV020512 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Cc1ccc(Oc2ccc(NC(=O)CNc3ccccc3N4CCCC4=O)cc2)cc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722033 SCANS=38 104.049614 193.813492 105.055885 124.445 107.050392 709.17688 107.085815 34.25 107.109604 32.599998 107.208382 42.564816 107.298523 20.053572 108.056244 108.04084 116.048309 240.876053 119.059662 657.654297 119.144012 30.01923 119.166855 27.076923 119.188095 30.875 119.2276 14.025 119.248825 21.901316 119.298019 22.375 119.455521 24.405001 120.066925 220.592239 121.072823 89.612289 128.060196 45.761906 130.062805 51.474998 131.059311 107.924454 132.062653 98.762192 133.051712 623.277405 133.099182 30.654411 133.26329 17.4 134.059982 189.5 134.108139 17.020834 139.053909 91.960052 143.059952 45.023937 144.06665 51.375 145.074921 162.147476 147.087799 121.800926 147.200775 20.004032 158.082352 60.0 158.336166 20.0 158.359222 31.900862 158.414932 18.111111 158.476288 23.0 158.513 16.53125 159.091934 5656.899902 159.145569 108.755135 159.182617 37.57143 159.203659 54.510418 159.250015 35.55682 159.283203 39.125 159.292419 26.5 159.311325 46.734756 159.384201 41.510418 159.410522 29.003378 159.555511 32.002357 159.605301 39.680557 159.624954 43.224998 159.648453 14.0 159.677811 18.211206 159.804123 37.520832 160.095261 534.099182 160.158142 27.0625 161.106262 1086.730103 161.15834 18.674999 169.072495 29.222826 170.940323 27.125 171.089798 536.66864 171.372742 24.007353 171.440964 17.0 171.737198 22.107759 172.098816 612.04126 172.417191 23.266666 173.101028 170.382721 173.824997 39.654411 187.289108 38.642857 188.003189 20.48077 188.100037 18.242647 188.126862 35.023937 188.13887 32.6875 188.211288 17.163462 188.265671 27.0 188.372543 58.965519 188.469986 29.360294 188.789886 28.595589 188.82782 14.892858 189.030762 18.005953 189.102554 18722.376953 189.16214 587.125 189.193771 166.31958 189.23587 117.0 189.272278 67.432144 189.310242 82.310349 189.341492 95.040581 189.403687 99.074997 189.43187 61.349998 189.47728 32.852272 189.504303 34.390625 189.557526 80.840279 189.572113 48.375 189.595978 17.083334 189.641617 90.816864 189.695633 53.009998 189.744339 19.694445 189.806076 36.25 189.94809 34.55682 190.01683 19.008333 190.076141 27.449074 190.104965 927.627319 190.780151 14.048913 191.269302 15.556818 192.161774 19.48077 199.086914 353.012665 199.189163 46.084461 199.407074 51.84 200.089798 255.213333 212.108337 107.480263 217.094193 194.0 217.121017 37.75 217.351822 15.285714 219.349701 32.069443 224.10553 50.016666 225.077484 44.185608 241.447098 14.225 285.286102 29.349138 306.308746 21.005953 391.183594 30.226852 392.969818 36.816666 393.23703 18.003571 394.447845 77.29808 395.027557 24.446428 395.454926 32.490002 395.544739 53.225746 395.584381 143.920456 395.631592 88.875 395.679474 179.401917 395.735626 167.680557 395.780182 204.029419 395.809357 152.088882 395.86322 142.278473 395.889587 84.032143 395.949829 183.633331 396.001129 47.132355 396.042145 61.045456 396.075104 64.571426 396.114929 127.223213 396.14801 203.113632 396.18219 150.40834 396.277435 81.92308 396.319977 72.307693 396.383392 74.32415 396.415527 25.240385 396.451599 19.166666 396.478973 30.204546 396.499207 18.9 396.532776 59.132812 396.642822 55.367424 396.752625 173.201187 396.826569 119.073792 396.857574 39.961956 396.896912 106.044121 396.931244 62.153847 396.982788 90.98349 397.002991 64.328949 397.044098 43.232143 397.107849 32.520161 397.165466 31.016666 397.227844 47.001865 397.288879 39.625 397.429047 34.408783 397.531158 36.404999 397.56076 25.0 397.714081 27.333334 397.736481 15.225 397.789673 16.225 397.813171 57.48148 397.872986 25.416666 397.913208 31.889286 398.043457 81.564102 398.188568 133313.90625 398.801758 110.150536 398.834778 64.599998 398.882965 105.741638 398.941162 213.670242 398.992157 307.22583 399.07193 190.516113 399.191162 16749.757812 399.349945 207.932388 399.39798 16.771429 399.444611 30.8125 399.49527 243.160217 399.529846 97.72879 399.558685 29.257353 399.592987 73.596428 399.625275 86.876701 399.670105 102.957405 399.693268 118.931923 399.73291 109.512154 399.83313 123.487617 399.858032 105.480766 399.923615 75.157051 399.982269 31.933712 400.021759 29.892563 400.069397 33.427864 400.110657 26.64097 400.155914 94.335228 400.23291 122.504265 400.270325 56.533333 400.31839 55.25 400.347809 50.251034 400.413879 107.917534 400.452301 56.820889 400.553558 122.803574 400.598175 36.02462 400.723267 27.3125 400.7612 50.387821 400.841248 20.075001 400.971222 46.6875 400.997314 61.06649 401.057648 26.0 401.137451 74.889999 401.190033 15.204545 401.269714 29.575001 401.420013 34.049999 401.442322 39.25 401.489716 16.004999 401.594757 24.291666 401.740723 17.036291 401.901917 33.907257 402.228302 18.025 402.305756 19.003571 403.180756 38.333332 403.395081 14.0 403.901917 35.025002 404.800964 14.011364 404.856842 20.405001 404.996948 14.360294 405.215088 15.4 405.384979 45.285713 414.058197 15.266304 414.545959 17.041666 415.559937 14.00463 416.406738 15.363636 422.775452 20.782408 429.879761 20.25 512.72699 22.84091 1282.715698 35.4375 END IONS BEGIN IONS PEPMASS=446.132 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV085210 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Clc1ccc(cc1)S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N4CCCCC4 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722034 SCANS=39 110.770378 29.183823 110.99807 198.759995 111.090858 30.25 111.196411 47.136112 111.327393 15.45 111.37178 16.083334 111.389931 6.333333 111.446106 64.103813 111.461517 54.142857 111.501259 66.611839 111.519394 12.125 111.552277 56.191036 111.578186 16.204546 111.606705 13.45 111.62664 67.61731 111.641594 58.720589 111.673782 32.049419 111.748856 24.799999 111.791435 8.0 111.826378 19.5 111.861336 23.160715 111.912857 6.0 112.0308 19.75 112.056564 218.070801 112.075676 34108.253906 112.121956 1309.763794 112.222725 75.75 112.240974 66.113098 112.265297 143.196838 112.285271 66.352814 112.303337 102.550369 112.332047 81.866669 112.353546 69.820312 112.395721 152.551727 112.41861 120.226349 112.461288 64.605003 112.481201 61.940445 112.503052 41.243809 112.531586 61.379047 112.559479 65.271736 112.600876 42.445 112.661255 19.094696 112.687332 27.375 112.698448 22.041666 112.722511 126.816666 112.764557 35.005951 112.792976 18.0625 112.811874 6.225 112.830635 36.48077 112.897705 7.2 112.934464 17.818182 113.011787 9.083333 113.027161 19.291666 113.079018 1238.40271 113.137016 34.133064 113.149254 5.160714 113.189796 21.605 113.208412 43.037037 113.235222 44.669445 113.28611 32.25 113.319496 6.017857 113.354401 55.102272 113.415802 16.004999 113.440567 41.666668 113.521973 34.889706 113.535034 42.941177 113.564308 9.075 113.619675 18.100807 113.790321 16.204546 113.914108 31.339285 114.105019 16.242647 114.87278 5.0 115.055092 132.455811 115.121803 12.035714 115.59362 21.014706 117.070938 29.571428 117.482849 6.160714 118.064293 96.0 118.097092 11.005953 118.236549 21.041666 124.79557 15.164474 125.107277 143.10228 125.539543 29.086538 127.05275 155.922134 127.823494 23.272728 128.047668 137.928574 129.451981 17.240385 129.542023 24.005953 129.566299 6.0 129.669281 36.224998 129.756454 14.00463 129.855972 22.23077 129.94278 11.006579 130.065002 10230.570312 130.11261 295.160492 130.142181 93.031715 130.179153 37.041668 130.192764 37.3125 130.237686 65.281975 130.300186 41.004311 130.367477 21.005953 130.403122 40.005951 130.439362 19.025 130.565094 35.361111 130.603653 15.125 130.668045 15.595589 130.792862 8.086538 130.896332 10.0 130.999924 14.011364 131.067551 761.040466 131.115341 32.185608 131.128769 9.160714 131.206985 20.521551 131.243042 12.375 131.490356 7.025 131.661728 32.881096 132.079742 579.005432 132.153809 56.35577 132.292999 41.172871 132.76297 9.8 133.083435 75.605553 133.110275 10.025 138.090393 59.084015 141.101135 1172.123291 141.151016 25.28409 141.340378 14.142858 142.064133 167.271988 142.107971 623.900452 142.161728 10.25 142.230545 8.284091 142.257248 23.444445 143.069199 106.595238 143.538773 19.226852 144.08078 1314.900757 144.14798 22.390625 144.164688 5.0 144.236435 26.291666 144.274658 19.892857 144.302765 23.875 144.428055 20.605 144.609894 10.0 144.959442 15.125 145.082458 111.488998 145.232285 11.0625 156.100769 163.135635 156.154404 9.075 156.446457 6.25 157.075226 999.908142 157.125687 34.174999 157.177246 21.9 157.186737 19.045 157.2043 13.007353 157.256546 42.0 157.292313 16.05921 157.312485 21.9 157.344131 14.05 157.393707 46.185608 157.43898 6.041667 157.46994 39.041668 157.514053 14.148809 157.582047 24.920454 157.653809 10.0 157.819839 32.469444 157.859177 8.05 158.083511 9171.116211 158.153519 123.004387 158.180267 21.480263 158.200317 29.5 158.230103 55.78125 158.2845 62.408333 158.319427 46.68145 158.371033 20.006578 158.410614 56.81818 158.461945 13.160714 158.47847 50.440475 158.532578 35.083332 158.590012 16.11574 158.615677 33.969826 158.642593 22.038794 158.723465 24.041666 158.940826 31.25 159.086029 679.282715 159.141327 21.5 159.344482 9.0 159.386734 14.8 159.578705 31.640625 159.608963 66.081665 159.836716 16.111111 161.530182 15.125 163.405212 5.041667 169.05304 9.075 169.089905 19.796053 169.122864 20.011364 169.310104 6.041667 169.345474 14.375 169.818375 58.014999 170.03212 90.28125 170.059738 8653.22168 170.114578 184.592102 170.146194 101.041664 170.211639 56.111843 170.30368 33.458332 170.346161 10.8 170.37265 35.003571 170.410797 30.285715 170.444611 24.005953 170.491577 6.75 170.517273 9.0 170.594864 70.125 170.635651 29.13587 170.671783 22.5625 170.762619 5.017857 170.771835 66.061867 170.816895 47.210526 170.858902 19.240385 170.912781 14.183824 170.930969 32.017857 170.980988 11.025 171.064301 968.963379 171.131165 28.266666 171.149338 5.017857 171.444061 19.225 171.823349 7.347222 171.975235 12.892858 172.074646 334.717529 172.257095 15.482142 172.618042 17.020834 172.801361 19.025 173.726822 11.778846 174.960175 491.711029 175.225555 10.920455 184.117828 23.333334 213.326599 12.0 221.601578 20.007353 225.743851 10.013889 225.785095 17.11574 225.816452 36.96154 225.900116 7.0 226.052124 7.160714 226.768951 6.0 226.905197 16.9 227.153671 6834.436523 227.215378 168.061768 227.263245 44.892857 227.295517 39.5 227.336472 30.78125 227.357101 52.360294 227.398392 38.041668 227.447922 7.625 227.47464 5.333333 227.618469 55.007141 227.6763 44.076218 227.733963 9.008333 227.77124 32.089287 227.828476 9.05 227.851379 47.045212 227.960068 25.266304 228.033813 25.35 228.15625 446.408783 228.238266 5.0 228.364426 6.011364 228.506393 46.097221 228.570175 36.289288 228.663696 8.45 228.922821 16.0625 229.078171 23.125 229.097519 10.225 229.60788 18.225 229.630585 5.5 229.680679 12.075 252.413269 18.571428 252.822403 14.28125 253.465775 46.523552 253.537781 27.015625 253.589233 29.113636 253.631989 71.064476 253.655182 64.401924 253.689926 88.25 253.74118 26.78125 253.754639 61.484848 253.820679 95.065788 253.845764 85.934319 253.920166 45.0 253.944489 16.875 253.981476 40.367645 254.008881 18.05921 254.090271 88.63269 254.138626 233.881714 254.161804 117.64286 254.212326 73.594391 254.265289 28.445 254.307098 58.200001 254.336121 27.041666 254.393738 28.408333 254.422791 23.595589 254.458191 7.102273 254.478088 41.361111 254.524612 64.240387 254.580322 21.006578 254.61467 43.599998 254.845215 8.225 254.907913 10.027778 254.974701 58.021225 255.007919 21.25 255.149857 47801.113281 255.217529 1977.895142 255.436417 129.009995 255.489227 58.965 255.520905 12.816667 255.546677 100.058647 255.60524 123.372223 255.64328 126.657425 255.681076 35.559143 255.726746 114.073532 255.767914 46.268234 255.816315 131.205811 255.849808 103.429443 255.888275 17.142262 255.925735 46.526062 255.985168 90.598686 256.022614 13.629666 256.052917 57.794666 256.073975 67.0 256.151947 4359.646484 256.238617 62.221054 256.280121 57.182693 256.327271 42.450001 256.37674 11.375 256.439484 34.062271 256.500183 83.049606 256.59375 7.041667 256.622498 22.6875 256.67453 46.185608 256.691376 58.013889 256.795288 33.416668 256.844788 9.0625 256.894531 11.027778 256.932831 34.166668 256.967255 31.473684 257.041351 8.446428 257.292511 37.595589 257.34552 11.160714 257.470825 6.333333 257.530365 19.818182 257.608887 28.416666 257.644165 25.113636 257.743256 48.61731 257.947815 22.03125 257.972473 23.520834 258.073059 72.703491 258.430511 10.208333 259.085297 22.446428 259.454987 10.086538 259.823364 16.450001 260.049622 143.057693 260.111084 19.014706 260.287323 5.333333 260.893707 26.222826 260.96463 10.0 261.330078 19.0 263.430634 7.333333 264.958893 10.0 269.143494 30.13032 270.155548 47.636364 270.197662 6.25 273.999268 7.0 288.045349 1142.648926 288.124542 20.066177 288.199799 8.125 288.430725 16.375 288.479187 36.086956 288.508667 20.173077 288.615448 9.0 288.797791 18.017857 289.709534 21.6 290.523529 9.166667 299.057983 134.85228 315.055206 486.625 315.139069 15.444445 315.421814 11.666667 315.713867 6.05 316.437103 12.008333 317.072113 2005.030396 317.149902 52.737244 317.465271 6.011364 317.837311 9.142858 318.075623 132.628571 319.750977 12.008333 331.121216 7.041667 332.236542 10.25 333.04541 2733.507812 333.11969 80.032219 333.177338 15.321428 333.202148 13.360294 333.258575 22.049999 333.463257 19.160715 333.500732 31.260416 333.568756 13.556818 333.843872 25.048914 333.927185 45.18409 333.964294 12.041667 334.048431 143.222733 334.201965 18.778847 334.238129 17.025 334.351837 13.375 334.68222 31.603571 335.057892 16.9 335.830139 14.204545 340.832397 9.8 340.853607 6.0 344.137268 44.129032 344.182098 23.291666 410.142578 34.333332 425.769623 28.020834 442.727478 23.625 443.356354 10.125 443.446533 30.083334 443.473053 38.612289 443.687836 31.367424 443.744171 31.00926 443.788818 48.810001 444.162598 24.017857 444.330658 9.142858 444.382874 10.025 445.240967 17.013889 446.12915 7357.128906 446.215729 132.050003 446.32843 54.002048 446.374512 55.695515 446.431213 50.487904 446.462311 33.16346 446.51712 82.852272 446.53949 64.880432 446.599609 36.49128 446.669037 31.041666 446.726685 8.125 446.784088 66.032143 446.849518 32.25 446.923187 39.96154 447.037048 15.041667 447.131927 1299.332397 447.203918 62.244999 447.245453 68.469444 447.348419 25.166666 447.453461 49.064518 447.566345 12.160714 448.749725 12.675 449.363281 20.480263 449.906799 20.148809 452.522949 24.25 486.723297 33.002777 798.029236 37.125 1011.37677 36.125 1543.300903 13.225 END IONS BEGIN IONS PEPMASS=425.236 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV675997 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Fc1ccc(cc1)N2CCN(CCCCN(CC#N)C(=O)OCc3ccccc3)CC2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722035 SCANS=40 108.066277 67.5 109.075935 4594.022949 109.120155 114.666664 109.134132 100.005554 109.168739 58.25 109.255379 43.57143 109.42791 42.025002 109.500679 44.215427 110.059242 44.81686 110.096024 1277.077515 110.441872 71.020454 110.723656 36.0625 111.041397 65.469444 111.091408 2594.062012 111.224754 31.595589 111.251839 27.164474 111.407005 32.56818 112.094528 131.349716 113.106895 594.885925 113.202988 29.25 113.301765 66.569031 113.634598 39.015625 115.945778 28.09091 122.039978 398.555878 123.089661 334.551514 124.053299 162.378708 128.077896 150.14975 130.064438 198.116669 131.08847 52.240383 135.047852 49.907257 135.133499 50.183823 135.222488 34.391304 135.611404 70.801315 137.06221 284.114197 137.548065 35.308823 138.070328 1119.125 138.167435 41.530659 139.073959 78.25528 139.105331 102.130318 139.339371 38.016666 140.118607 1074.345703 140.169205 39.052631 141.325272 30.041666 145.076553 105.284088 148.052704 76.508926 148.077545 99.47406 149.11026 41.160713 149.563065 33.224998 150.070999 2098.212891 150.30043 74.451614 150.4561 32.094696 150.534714 31.361111 150.929504 28.322369 151.078064 2711.563232 151.128311 58.896278 151.242188 29.027779 151.302734 33.210526 151.533432 30.0 151.559113 28.0 151.574219 44.391129 152.08638 2101.082764 152.117035 549.440125 152.152618 58.25 152.35289 57.32143 152.64917 47.575001 153.068268 78.440475 153.092667 130.390961 153.125092 995.110657 153.178116 32.094696 153.406418 51.048077 153.794479 35.375 154.088837 211.420456 154.132797 242.691483 154.641312 52.111843 155.081436 149.890625 155.133698 54.816666 155.542465 42.32143 156.089615 48.063774 156.724915 42.120762 162.072266 106.07692 163.068359 284.22229 164.342773 61.903225 165.090118 514.232117 166.094833 47.148811 166.135757 313.191406 166.366989 101.5625 166.425446 57.570946 167.084061 140.294937 167.140564 54.013889 168.08075 105.26651 169.085541 82.370613 174.126953 848.138977 174.180435 28.052631 175.509872 36.005001 176.143921 758.250671 177.063736 178.973068 177.081589 303.571198 177.126419 31.165323 177.179504 46.760136 177.274979 39.002777 178.089981 13760.214844 178.158173 194.247635 178.192398 50.603573 178.232544 108.22715 178.251556 65.055557 178.32785 87.002121 178.378342 59.375 178.447067 33.048912 178.47377 82.720001 178.49086 63.003048 178.560455 39.259617 178.582642 35.28125 178.695831 33.894737 178.792938 27.100807 179.046402 53.290001 179.097397 3500.560303 179.151962 78.149391 179.195923 34.42857 179.221741 32.125 179.235306 30.118422 179.286591 49.362904 179.340866 57.032143 179.56897 45.603573 179.836639 69.230766 179.990494 29.120098 180.047607 71.544495 180.104599 1474.133789 181.113281 3168.202148 181.29512 44.395161 181.341919 38.27174 181.352509 28.28409 181.416885 41.107143 181.52478 61.796688 181.631927 30.605 182.088409 112.209 182.114456 114.802635 183.101181 139.987671 183.13002 46.470589 184.107864 2829.454834 184.166733 71.520836 184.18988 62.734756 184.28186 32.289288 184.336838 52.333332 184.385834 45.025002 184.640442 48.583332 191.095154 269.017853 192.03656 127.900864 192.085037 65.25 192.105362 188.760422 192.148956 83.666664 192.229263 60.028572 192.258087 72.061272 192.38179 49.960526 192.40834 73.493851 192.620148 37.398586 192.678177 44.408333 192.982452 33.285378 193.063339 93.564026 193.113678 39817.0625 193.173737 1828.281372 193.299103 130.696991 193.332489 105.729324 193.377716 116.773712 193.427139 155.115784 193.485458 87.481483 193.504944 90.926384 193.527054 53.081219 193.551987 59.867794 193.570099 76.657928 193.597977 72.318489 193.628143 41.794487 193.703308 31.19758 193.737152 27.004032 193.771042 28.072674 193.811356 32.57143 193.851501 33.875 194.070984 50.297619 194.116714 2543.141113 194.179367 72.002052 194.321136 43.882355 194.446198 51.905487 194.464767 45.273647 194.517563 40.453705 194.779907 27.009615 194.886505 30.297619 195.144012 35.224998 196.102249 65.118423 197.114197 852.375732 198.121109 410.092499 198.348511 30.570652 198.374634 57.375 198.590256 46.002453 198.763626 28.5625 199.060898 37.160713 201.134842 54.599998 203.157806 32.6875 203.551163 29.961956 204.323135 33.0 204.778168 39.013889 205.112701 91.686646 205.170715 131.902222 205.548401 29.06579 206.117172 76.020454 207.124817 444.355377 208.265762 49.125 208.767227 29.657608 210.122818 1479.512451 211.126389 309.651398 216.122406 62.115383 217.132538 110.001808 218.128952 176.085114 219.130219 577.784119 219.702408 39.802631 220.136383 104.897987 220.536255 34.030407 221.142014 117.057243 228.114166 66.467468 230.122086 83.53846 231.128647 1361.260498 231.683929 62.148148 231.710052 34.052631 231.822418 63.041668 231.952118 98.0625 232.043808 29.603571 232.136353 250.188126 232.542282 46.78125 232.635681 31.720238 232.972824 46.5 233.145172 24807.042969 233.206268 822.451538 233.262863 114.890625 233.288635 112.1661 233.314758 152.558823 233.38118 48.011364 233.401627 74.851418 233.435394 80.875 233.469131 75.0 233.519806 84.666664 233.559952 85.346153 233.608932 67.757576 233.628036 76.507019 233.663269 42.004032 233.68486 90.737244 233.7341 102.333336 233.756485 84.344177 233.811722 84.480766 233.83667 49.117645 233.904984 81.209908 233.930038 121.084015 233.99794 91.073792 234.03009 50.297535 234.067352 46.008621 234.147736 1847.919067 234.190323 140.001312 234.216263 50.045456 234.25116 58.533333 234.313324 40.25 234.393555 54.223213 234.429779 28.032143 234.502274 29.102272 234.754333 59.012501 235.124695 236.062149 235.160278 16741.660156 235.224472 529.040833 235.270676 90.349487 235.306213 95.612503 235.339493 139.03215 235.44664 108.404999 235.467346 80.111366 235.508545 54.450001 235.560074 47.02206 235.606201 47.003788 235.627655 42.557693 235.680923 70.264709 235.738983 57.280174 235.776001 45.308823 235.904465 66.391029 235.944183 51.810001 236.062866 40.285713 236.165054 1788.027222 236.324875 74.421051 236.371353 27.125 236.730591 27.333334 236.939911 35.224998 237.225067 60.662235 237.342804 48.41346 238.152237 30.603571 244.118591 138.848099 245.12645 243.266312 248.153687 385.531738 248.773697 27.125 250.171143 9064.244141 250.241425 166.65625 250.280014 68.049606 250.407867 30.803572 250.557358 52.289288 250.589569 52.920456 250.632401 70.314102 250.664108 39.805 250.836288 32.603573 251.101212 56.757576 251.174225 423.061768 251.713272 42.035713 252.172211 28.363636 253.170746 40.222828 256.023468 29.645 260.161316 47.222221 260.571655 28.289286 262.171204 1040.235962 262.242279 34.034481 262.552399 38.639999 262.585358 52.080883 262.648071 34.025002 262.743652 39.025002 262.804291 84.0 262.899231 29.125 263.044739 45.636364 263.17749 600.471069 263.515625 30.038794 263.655762 45.777779 263.675323 33.005436 264.18692 14591.501953 264.254547 366.941162 264.303925 68.048912 264.331787 44.148811 264.380615 91.36364 264.433594 198.731339 264.490631 72.480766 264.574219 137.002457 264.599792 71.761902 264.739655 45.025002 264.785736 80.816666 264.811859 55.0 265.044861 49.231556 265.106445 30.532608 265.188599 1562.613892 265.271515 27.125 265.36795 125.888977 265.543243 32.592106 265.633514 28.13032 268.140015 60.045288 268.173431 71.889709 269.144958 204.431625 271.159912 938.710144 272.160522 178.005203 273.157928 40.28125 273.697876 33.612804 273.81546 50.120098 273.95929 47.142857 275.031067 40.25 275.164825 2398.195312 275.254272 31.961956 275.348816 36.120098 276.167847 556.72467 286.585846 57.195122 287.562408 28.0 287.688171 41.09 287.723633 60.837208 288.149078 257.640045 288.172211 364.171875 288.532715 30.326612 288.556213 50.0 289.181793 5820.625977 289.305084 29.13611 289.396057 30.173914 289.497192 61.125 289.777435 35.008335 289.833405 68.003204 289.957825 43.135868 290.188507 976.671204 290.381744 70.28125 290.481995 63.521553 291.032471 57.934322 291.121094 65.100807 291.187805 196.197586 292.101166 30.097826 297.886963 28.890625 299.473297 37.119186 303.574036 36.173077 305.176483 35.640152 305.213348 29.0 305.304535 28.0 305.961395 31.066668 307.167633 1320.635986 308.129974 70.245689 308.175354 157.391312 316.145203 494.088745 318.942474 82.019737 319.156708 1822.36731 319.249207 27.920454 319.626831 60.673508 319.912659 43.201614 320.157074 244.115463 320.597504 36.047619 322.187958 35.681602 323.189941 1421.715942 323.262878 31.041666 323.69751 35.272728 324.195618 43.041668 325.211426 575.240845 325.330444 28.038794 331.053345 48.240383 331.082611 49.556034 331.160797 49.034481 331.179932 49.285378 331.269257 48.408783 331.294312 80.064285 331.430511 51.240383 331.471252 33.005951 331.513275 32.889706 331.573059 27.111111 331.699188 27.570946 331.89563 29.235294 332.041443 30.65407 332.096832 44.5 332.121216 52.041668 332.155579 48.002552 332.199585 36.680557 332.227875 59.086864 332.396942 42.473682 332.539368 35.375 332.891449 30.583334 333.172516 25175.029297 333.295929 250.51062 333.353302 144.987671 333.445312 125.160713 333.52478 76.34259 333.576111 74.49128 333.609436 96.100807 333.647369 70.515244 333.709229 135.173782 333.774811 103.01786 333.907318 79.125 333.979279 58.315216 334.047729 31.0 334.060852 28.03125 334.179443 13015.732422 334.257019 419.252045 334.319763 139.016312 334.363922 87.224998 334.383789 72.431122 334.429413 103.214287 334.443115 70.025002 334.48587 58.130318 334.505615 99.197578 334.529572 110.882355 334.598541 124.25 334.626953 113.39698 334.695068 36.720238 334.737244 38.892857 334.793915 67.001762 334.81543 41.164474 334.874847 38.166668 334.926331 56.320312 334.989471 56.064285 335.051788 60.520832 335.083954 68.975807 335.181946 1008.280029 335.696747 37.002777 354.233337 968.334656 354.307312 29.778847 355.232819 81.041664 381.244965 1898.520874 381.318665 28.225 381.428223 74.61731 381.45816 28.605 382.245483 153.446167 382.282288 47.015411 384.036713 61.450001 398.220001 577.372803 398.625488 65.53846 399.23111 49.125 407.219269 30.333334 415.673706 35.112499 421.916626 33.142441 422.016907 40.012501 422.352692 30.038794 422.401062 105.025002 422.443695 85.01786 422.522308 221.086533 422.60202 363.042114 422.665253 199.302414 422.73761 254.640915 422.834961 308.30719 422.914459 247.372421 422.964386 229.035721 423.014282 211.924454 423.05188 126.107758 423.07663 90.521553 423.150665 165.115387 423.21698 160.695511 423.301117 114.886627 423.328369 107.168922 423.397552 69.034088 423.438812 111.25 423.485565 97.284088 423.516907 68.16346 423.600983 228.017853 423.693085 140.603912 423.745026 131.976273 423.78476 69.694229 423.846222 131.053574 423.875793 113.605766 423.928467 135.5 423.973328 38.777779 424.053345 63.785713 424.083344 97.11364 424.156036 74.166664 424.204437 44.041668 424.261261 54.083332 424.349823 58.007141 424.38797 28.337963 424.46814 56.91848 424.514984 56.013889 424.602234 61.695515 424.633209 43.39674 424.733063 81.360291 424.846405 64.034485 424.943146 153.256409 424.99472 73.091415 425.071198 117.669441 425.235809 270522.375 425.324127 18632.105469 425.878296 187.197723 425.919769 155.026871 425.997467 182.822723 426.068878 101.474998 426.099915 68.152275 426.238495 33370.882812 426.379547 366.267365 426.473846 111.361763 426.519562 187.444321 426.556793 245.457092 426.620056 181.214096 426.689697 158.616714 426.726105 66.538872 426.749695 79.160446 426.787384 49.173161 426.885529 206.904755 426.94104 187.040726 426.988342 142.485291 427.044647 101.446075 427.11319 102.695236 427.210175 42.069042 427.2677 75.95182 427.345276 54.810097 427.379578 34.03846 427.47345 66.128815 427.555145 159.172073 427.64328 121.961128 427.680237 43.947514 427.761108 54.09462 427.84021 64.604546 427.911926 37.977272 427.969818 54.523552 428.050018 115.556877 428.087158 70.46154 428.21228 43.455647 428.246796 133.848099 428.327515 38.81818 428.364807 50.666668 428.396027 36.5 428.488983 28.017857 428.624725 53.108109 428.872864 49.816666 428.949097 34.0 429.083862 30.09091 429.542145 34.375 429.723969 75.135002 429.749634 35.041668 429.915802 63.166138 430.138641 29.0 430.600555 30.368902 430.840515 63.848076 430.896606 41.833332 431.746552 37.557693 432.175812 35.449467 432.471649 35.307693 432.538177 33.799999 433.775665 45.213028 436.444061 39.595589 438.345306 36.201614 438.388458 29.728449 442.716858 29.78125 476.569427 56.520271 899.478699 63.758621 1370.545776 29.657608 1503.466553 32.133064 END IONS BEGIN IONS PEPMASS=366.195 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV020388 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(Nc1cc(Cl)ccc1N2CCOCC2)C(=O)N3CCCC(C)C3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722036 SCANS=41 100.014954 46.886627 100.111786 21853.914062 100.154861 629.389404 100.17823 110.083763 100.197418 51.080128 100.219452 70.150002 100.240974 90.285713 100.267265 84.470589 100.28611 81.25 100.379074 48.065788 100.423996 48.035713 100.444611 49.001762 100.482971 37.069443 100.5177 128.244568 100.573662 46.052967 100.664207 51.360001 100.689194 33.132355 100.73455 38.025002 100.839005 36.38409 101.114769 734.645142 101.150505 37.307693 101.187714 39.113636 101.277214 41.556034 102.114677 35.310345 102.216873 51.882355 104.04882 35.041668 110.99733 138.445984 117.043243 451.977539 117.055862 512.007324 117.090981 31.038794 119.069923 158.375 126.12764 617.829895 126.608536 54.0 126.664871 47.979652 127.129135 143.07692 128.105164 525.148804 128.881378 31.510416 129.108398 190.385635 130.063705 150.003204 131.058197 76.633774 138.007538 137.946854 140.022766 93.399193 140.140396 53.520271 144.079895 92.852562 145.085693 140.042099 146.084335 58.25 147.089554 326.597687 149.098373 131.011902 149.337128 47.206898 152.012802 3601.88208 152.094513 49.458332 152.185043 37.564026 152.240982 77.285713 152.26004 70.941177 153.021103 1971.116699 153.086136 65.117645 153.171448 44.969826 153.260361 79.702705 153.400864 37.449467 153.473785 36.226852 154.039871 606.198547 154.119949 655.444458 154.281967 35.33654 155.038589 78.04348 155.131363 42.320122 158.080338 63.408783 159.089127 90.148811 160.098007 764.337463 162.113602 64.256355 164.087173 33.25 164.994644 84.91848 165.019791 1280.114746 165.377457 31.720238 166.028305 1450.231567 166.081589 56.909092 166.583313 44.25798 167.03511 2170.974609 167.115707 43.444443 167.765137 43.009998 168.039902 168.057236 168.056061 317.603668 168.16185 36.017857 169.050629 249.306183 171.064514 103.005432 173.101715 45.003571 174.112625 362.986786 174.662979 51.896278 174.740097 55.100807 175.082733 167.779327 175.118332 214.195786 178.039307 249.053329 179.035934 1284.411865 179.127075 46.901318 179.140564 35.04348 179.229645 35.111111 179.252335 39.009617 180.043655 9133.74707 180.101715 238.409088 180.129791 55.289288 180.208481 43.32143 180.315903 38.27174 180.339462 45.084461 180.372696 52.510246 180.392395 74.889084 180.419434 59.200001 180.459122 49.929878 180.503403 32.894737 180.591431 61.349136 180.900757 58.142441 181.021103 97.694443 181.050064 1835.556152 181.105804 60.761906 181.462296 41.069443 182.034927 5879.448242 182.108536 79.0625 182.241394 32.017857 182.29744 50.103813 182.400833 35.920456 182.565353 63.196808 183.038177 402.869202 183.065674 108.011902 183.379654 40.786766 184.531906 34.284092 189.103699 290.598114 190.102615 137.047485 192.054794 109.25 193.050629 1739.471191 193.106583 36.351746 193.275848 119.900864 193.609772 40.84375 193.888412 54.898148 194.05867 5099.795898 194.121704 104.925926 194.246078 73.215515 194.340195 46.005951 194.358566 74.59375 194.472778 42.115742 194.487442 52.456898 194.512024 40.200001 194.604767 136.25 194.94841 64.88372 194.996521 35.150002 195.029846 697.64093 195.066711 2368.422607 195.126297 52.142857 195.150116 70.290253 196.073532 809.26001 196.383698 41.0 197.044708 734.88562 197.082993 78.612808 197.589767 37.778847 198.079803 136.420807 203.114975 1382.193848 203.779785 39.225746 204.123642 1888.002563 204.202301 63.072582 204.580154 40.674999 208.8508 43.191177 208.914108 71.579224 209.012375 52.048912 209.046539 840.642395 209.081329 238.962967 209.225739 46.23077 209.834839 42.284092 209.975403 64.041664 210.05423 17209.144531 210.112656 472.200012 210.130859 230.007355 210.153046 172.169647 210.229385 40.520832 210.262268 86.672226 210.274918 59.125 210.318405 86.859695 210.355209 48.0625 210.378769 96.531914 210.436752 75.333336 210.470322 136.142441 210.525497 61.136192 210.597031 33.224998 210.630417 55.625 210.817398 40.273647 210.875198 87.307693 211.058121 1573.033325 211.100998 232.85965 211.137115 65.025002 211.444321 81.173851 211.456787 85.512497 211.940353 59.483025 212.069336 2746.42749 212.250122 33.44643 212.307846 52.391129 212.566589 38.720238 213.045776 45.130318 213.074265 255.604172 214.06514 64.227112 215.387222 44.349136 222.089554 150.086212 233.705338 59.094696 234.666519 32.363636 235.622269 39.778847 236.203018 54.265625 236.290894 63.140625 237.07901 193.200699 237.425385 35.009258 237.532608 32.142441 237.573151 60.142857 237.629623 285.041656 237.687592 211.15625 237.745392 319.653229 237.790619 340.314117 237.838181 202.032257 237.871338 217.088043 237.890015 131.925919 237.921463 190.720245 237.976471 265.005554 238.026703 202.111847 238.080063 247.25 238.144211 84.001984 238.184128 130.40834 238.238663 153.96022 238.253555 70.041664 238.300674 96.142441 238.363571 84.428574 238.384369 108.242645 238.419876 76.471695 238.475891 91.017311 238.499344 111.360001 238.585052 103.880211 238.643997 61.125 238.748703 54.68145 238.803818 55.013889 238.869888 53.130318 238.918076 37.036289 238.958878 92.51136 239.012711 216.378494 239.093765 317912.0625 239.160263 21244.001953 239.604782 130.919022 239.63797 168.115387 239.68573 163.965561 239.720871 209.87413 239.762039 133.994125 239.80484 158.882339 239.825607 174.264709 239.875885 137.965515 239.937317 174.552719 239.979706 92.412224 240.015945 125.999229 240.039062 90.538399 240.09581 18114.121094 240.159485 712.970886 240.203568 303.098206 240.272858 94.570282 240.30101 44.873611 240.318329 32.208939 240.354492 76.41111 240.404007 140.191666 240.449219 57.652958 240.473083 138.019363 240.514816 119.466049 240.558868 78.054596 240.576309 78.454544 240.617218 81.150002 240.653275 38.78194 240.696518 38.030174 240.727356 60.728058 240.769989 98.202271 240.825424 36.652779 240.86174 61.708332 240.879044 104.293602 241.024857 84.08654 241.064316 53.306194 241.091278 835.388916 241.162979 56.808048 241.242355 70.025002 241.311981 52.830589 241.356125 53.45467 241.387238 58.06081 241.432159 86.558136 241.678757 50.208332 241.711777 46.471153 241.770081 62.206635 242.565826 52.133064 242.917389 35.100807 242.970886 43.25 243.287521 36.289288 243.469742 63.470745 245.164398 99.23558 245.271408 42.942307 267.086639 763.845154 267.172485 33.57143 308.125488 168.876556 339.139893 66.778847 363.681549 39.336113 363.74881 44.015625 363.846619 69.100609 363.886261 101.430557 363.931183 138.857147 363.978333 84.375 364.015686 170.875 364.070557 175.146744 364.123108 45.224998 364.200836 119.083336 364.239227 89.520836 364.27359 94.210526 364.333099 41.040001 364.354858 39.666668 364.45459 74.406914 364.661316 48.003571 364.684967 48.739754 364.815033 36.53125 364.865784 31.444445 364.905243 39.135868 364.938019 80.097824 365.04184 31.674999 365.081329 78.820457 365.220184 73.906746 365.282501 81.235466 365.363129 39.358051 365.416321 44.040001 365.47226 42.035713 365.592377 56.736111 365.957916 66.038795 365.986023 91.471153 366.192596 99378.179688 366.80304 185.998428 366.886658 142.662537 366.974548 143.241928 367.013489 241.391846 367.056274 133.676041 367.106506 208.029587 367.194702 9020.460938 367.272827 415.397919 367.307953 162.099304 367.376282 56.383503 367.411163 94.752602 367.462097 59.162697 367.533356 73.836311 367.62088 75.678093 367.661011 65.561111 367.720917 64.961151 367.75354 37.668453 367.841644 90.493423 368.023285 91.555855 368.050751 48.332142 368.100403 58.736263 368.147858 79.184166 368.184479 54.343437 368.616791 32.482143 368.736816 62.61731 368.780792 38.038792 368.885193 36.003571 369.056641 46.656818 369.229889 40.30682 369.243652 41.09 369.307556 32.111843 369.35733 52.0 370.267212 36.409092 372.023315 50.148148 425.688019 54.125 728.608887 43.564026 1466.195557 36.090908 END IONS BEGIN IONS PEPMASS=359.141 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688508 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(=O)NCC1CN(C(=O)O1)c2ccc(c(F)c2)c3ccc(CO)cc3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722037 SCANS=42 100.035988 71.556252 100.055954 13.025 100.100616 6.083333 100.139709 45.41346 110.039932 91.612244 110.06926 7.0 112.193069 24.603571 112.33316 16.004311 115.054085 20.5 115.683731 16.111111 116.068146 265.228363 116.125946 7.25 142.049103 49.280174 144.63327 20.349138 148.056168 374.475006 148.107056 9.25 151.057495 14.2 152.056961 68.764175 153.067154 57.583332 154.068863 62.445652 155.486267 6.0 170.046921 75.173851 171.136673 24.446428 171.251801 59.382938 171.365189 23.28409 172.024734 40.598404 172.064835 134.960526 172.736267 18.571428 173.076157 75.183823 173.117996 6.225 179.084702 296.445251 179.146835 16.204546 180.080475 279.168427 180.149414 9.008333 183.056778 138.710144 183.136185 5.0 184.067047 198.473679 184.306564 55.719341 185.074371 333.775818 188.086075 99.703491 188.17041 17.568182 191.083206 86.068184 191.13913 5.013889 191.171707 23.025 197.071198 130.038467 197.127243 14.083333 197.235931 36.890625 198.071228 971.979614 198.129837 27.055555 198.178818 10.086538 198.250595 18.657608 198.811111 50.10041 198.902924 40.020832 199.033112 26.694445 199.071304 51.78125 199.093002 29.654411 199.12027 28.612499 199.191437 18.285715 199.951279 25.35 200.086716 1290.155396 200.139404 28.6 200.157486 16.005434 200.27562 8.011364 200.529953 5.125 200.556366 22.458334 200.600372 18.041666 201.039673 30.173077 201.085785 244.941727 201.16777 8.035714 202.075104 193.320999 202.136093 5.0625 203.072922 63.160088 204.085419 57.875 205.085464 104.052963 206.095261 197.899994 206.125641 13.8 206.208649 15.125 206.232391 33.034092 206.443069 10.666667 206.487 43.328949 206.502274 29.038794 206.657684 18.142857 207.650818 18.5625 208.112717 87.219063 208.15538 19.003788 209.916183 36.048912 210.073135 43.240383 210.294098 6.011364 211.077316 612.906555 211.151199 8.333333 211.227966 12.284091 211.407364 14.163462 211.769867 32.0 212.08699 204.496353 212.126144 11.25 212.864838 43.195312 213.094879 58.598404 213.459152 24.173077 214.101044 245.556824 214.233932 18.480263 214.440094 19.78125 216.077484 89.125 216.151108 13.102273 216.34021 20.086538 216.48912 41.112499 216.64473 105.78479 217.091354 196.882355 217.150284 9.075 217.214935 29.133064 217.319153 27.01 218.096573 479.723969 219.093689 129.904312 219.650238 31.787163 222.073273 108.006577 223.079956 148.17308 224.054703 99.762192 224.082672 541.431641 224.117111 54.025002 224.17186 12.25 224.532639 21.560184 224.619858 7.125 224.788055 13.28125 224.820694 7.5625 224.970703 11.005953 225.007233 17.05921 225.095505 483.28656 225.179413 5.0625 225.221878 45.099998 225.393982 59.476696 225.533234 12.011364 225.618225 6.017857 225.736282 18.285715 226.102188 5623.724609 226.164322 113.148811 226.224899 17.035715 226.241562 13.25 226.292511 14.321428 226.361465 31.1 226.387115 13.28125 226.420929 18.625 226.44989 17.307692 226.507126 7.160714 226.770615 13.45 226.795547 16.11574 226.884628 34.431122 226.91243 9.680555 227.105469 825.003235 227.23587 28.185606 227.280457 11.875 227.346024 20.022728 227.377487 27.0 227.609406 24.671297 227.769165 27.242647 227.876068 39.209999 228.028381 5.160714 228.086258 35.032143 228.126343 13.5625 228.245667 22.480263 228.651962 8.45 228.678314 17.163462 228.721832 35.094696 228.769516 40.603573 228.796127 25.004999 228.827682 5.083333 228.865005 26.291666 229.016998 58.058964 229.118774 8.333333 229.269943 13.360294 229.48938 12.446428 229.54599 54.575001 229.575638 8.0 229.633621 42.240383 229.669754 5.125 229.82872 20.349138 230.003036 22.225 230.053452 35.480263 230.097397 10985.076172 230.157257 204.645004 230.178665 152.25798 230.22789 59.640152 230.255264 49.333332 230.307892 21.0 230.353882 91.901314 230.383926 58.148811 230.424026 60.119186 230.474579 51.402779 230.557144 24.052631 230.606644 25.240385 230.657532 30.173914 230.69281 39.445 230.731628 80.560188 230.752182 19.240385 230.7827 27.78125 230.843216 24.337963 230.879593 58.444443 230.927078 7.0 230.954483 19.240385 231.032837 9.142858 231.09993 720.741821 231.244446 30.041666 231.405579 58.89423 231.507599 10.8 231.530762 22.020834 231.629059 10.011364 232.075989 177.364899 232.118149 24.004999 232.154221 18.0 232.218719 61.189392 232.234482 26.066668 236.086273 87.612503 236.120178 11.45 236.158646 16.53125 236.176239 7.625 237.094116 235.599457 237.395279 40.002552 237.427429 11.005953 237.684937 18.041666 238.10289 778.22229 238.141068 31.083334 238.171783 7.225 238.207123 10.8 238.34137 10.920455 238.592148 8.011364 238.727676 6.225 238.978928 10.284091 242.09819 58.004032 242.59079 34.083332 242.738159 77.848076 242.780869 25.066177 242.849121 28.28409 242.878265 21.164474 243.122192 27.0 243.185059 18.408333 243.296341 18.005953 243.722519 17.799999 243.757385 30.720589 244.081985 452.365753 244.113297 6093.380859 244.177063 133.004807 244.200577 88.115509 244.230011 25.132353 244.247894 21.322369 244.312302 14.041667 244.371109 41.473682 244.420349 37.573978 244.466507 60.905487 244.478973 53.375 244.506287 40.787163 244.552322 7.225 244.57457 26.326923 244.685638 9.375 244.714325 9.125 244.855774 20.782408 245.080246 179.039551 245.113983 307.568237 245.171509 7.05 245.193298 6.125 245.743835 8.008333 246.420578 24.306818 252.080963 126.0 252.271545 7.347222 254.523071 16.163462 254.605957 49.0 254.620514 47.244999 254.669937 38.938831 254.727036 29.160715 254.760696 19.75 254.819763 23.111111 254.841599 34.107758 254.897141 7.05 254.971146 22.125 255.023804 12.666667 255.092621 37.680557 255.127777 283.438782 255.19371 9.102273 255.26944 31.071428 255.409698 6.225 255.464661 26.363636 255.49173 37.012501 255.503021 23.11574 255.525253 22.066668 255.569519 28.1875 255.583588 18.041666 255.91774 38.89352 255.932312 19.007353 256.038513 98.571426 256.113342 23178.347656 256.181763 543.648071 256.225861 85.041664 256.274902 76.470589 256.320923 17.011364 256.369843 143.682693 256.39386 45.022728 256.4263 92.340279 256.468872 96.45153 256.496674 81.148811 256.539398 74.032143 256.566193 62.041668 256.600067 99.099998 256.644379 25.375 256.707672 126.040581 256.730133 75.889709 256.765869 79.756149 256.818298 57.880436 256.841522 71.132812 256.876434 33.30682 256.928589 32.25 256.960327 27.160715 257.06485 5.225 257.116547 1562.247437 257.184753 40.160713 257.211029 26.778847 257.243652 53.635204 257.289886 44.901318 257.406189 92.875 257.436157 35.083332 257.492371 24.05921 257.654083 10.208333 257.68634 26.113636 257.748291 51.209999 257.861786 28.446428 258.101044 6.0 258.134583 14.048913 258.458862 44.120098 258.51889 16.0 258.556335 12.0 258.716278 30.041666 258.782684 17.408333 259.337738 8.05 259.460205 24.728449 260.341583 21.041666 260.397736 6.0 260.622345 16.291666 260.707123 12.675 262.086426 1624.142456 262.151947 32.728447 262.337128 19.160715 262.575806 5.333333 262.720551 26.020834 262.948273 25.785715 270.058411 144.169006 270.103424 23.020834 270.86441 33.107143 273.13916 277.080078 273.498932 10.208333 273.584503 51.148811 273.809692 37.00338 274.087708 139.358246 274.122223 140.777771 274.16098 27.367647 274.223938 47.125 281.111511 50.674999 281.146332 7.017857 281.922729 24.185606 282.095154 109.882355 282.333435 40.625 283.636963 13.041667 285.256348 11.0 285.387726 12.556818 285.626831 47.015625 285.654266 33.471153 285.720734 12.025 286.291626 64.557098 287.11911 1239.387573 287.181 23.0 287.207428 10.5625 287.411102 19.164474 287.432312 64.23214 287.489929 34.326923 287.534882 12.007353 287.729584 27.174999 288.007019 19.013889 288.046021 33.720238 288.121307 239.26651 288.308167 5.083333 288.408203 12.022727 297.13678 252.662766 297.195221 8.05 297.327179 25.100807 297.458832 21.035715 297.663605 43.260418 297.974091 20.225 298.125397 48.015625 298.275818 41.639999 298.931061 9.0 299.07135 115.822762 299.118805 3352.257812 299.180389 48.55682 299.215485 24.245689 299.278534 37.226852 299.343262 18.375 299.365356 49.681602 299.455933 36.28125 299.646271 5.225 299.665375 23.432142 299.717865 20.375 300.12085 663.516113 300.195618 5.025 300.255859 15.03125 300.376373 17.107759 300.461273 49.530659 300.62973 23.032143 301.498993 5.013889 302.139709 19.007353 315.016296 8.45 315.1185 85.003571 315.1763 39.681602 315.237854 71.506943 315.350128 7.041667 315.398102 75.449997 315.454102 36.041668 315.521881 63.09 315.559326 13.059211 315.600922 15.666667 315.831329 25.020834 315.876343 23.875 315.917603 52.032143 315.954987 16.245001 316.220978 28.022728 316.271942 23.347221 316.657013 6.013889 316.707458 29.471153 316.722198 30.390625 316.802673 11.225 316.840027 11.166667 316.937225 8.333333 317.129974 25201.271484 317.204773 622.737305 317.293427 149.796051 317.342987 86.654068 317.38681 110.306816 317.426758 55.003204 317.449707 112.601669 317.483948 196.129272 317.497559 169.091415 317.535187 82.224998 317.571198 100.115738 317.609344 60.160713 317.677948 29.200001 317.715302 142.611847 317.74762 81.097893 317.786835 48.099998 317.918732 53.206635 317.955597 25.3125 318.019257 55.728447 318.03949 36.025002 318.131836 2926.243408 318.225464 30.5 318.265839 46.0 318.359222 42.157051 318.497131 36.556034 318.526581 12.005953 318.634583 17.041666 318.764618 10.208333 318.781219 23.640152 318.812897 16.5 318.837006 8.017858 318.887024 12.102273 319.025818 20.222826 319.111267 66.947365 319.247253 14.083333 319.27832 29.09 319.39035 34.224998 319.471069 5.0 319.798737 20.125 319.992615 22.148809 320.044159 64.013237 320.41684 17.4 321.482544 9.0625 322.287842 5.0 329.902222 5.160714 346.419708 13.007353 356.87735 6.017857 359.139465 176.706696 359.346222 7.017857 359.36734 11.160714 359.458374 8.166667 359.668091 13.284091 359.820099 11.005953 361.061188 13.595589 780.720032 10.027778 END IONS BEGIN IONS PEPMASS=385.179 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688410 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CN(C)CC(=O)NCCN1C(c2ccccc2)c3cc(Cl)ccc3N=C1C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722038 SCANS=43 103.053719 92.734695 126.58519 13.013889 127.80127 14.333333 128.153 14.009615 128.19516 41.666668 128.36792 6.05 128.453766 97.222366 128.503754 13.164474 128.516708 38.5 128.551941 21.450001 128.56488 15.25 128.594772 42.689999 128.63205 39.333332 128.678131 16.005953 128.756287 26.541666 128.780151 37.662235 128.948334 57.680084 129.018631 5.225 129.102646 24321.240234 129.149261 820.075989 129.177185 247.195145 129.204254 68.197578 129.229782 22.471153 129.251465 122.889282 129.271652 99.507912 129.289841 61.598404 129.329346 42.041668 129.375397 100.021225 129.437759 81.0 129.454971 40.75 129.498993 71.694229 129.519318 18.075001 129.542953 78.17794 129.626236 15.025 129.717361 9.625 129.745255 55.516129 129.812592 9.375 129.836258 21.285715 129.852112 18.017857 129.91275 22.333334 130.006775 37.002357 130.104111 493.684418 130.154022 8.083333 130.193283 6.0 130.210938 9.8 130.250473 20.0 130.417084 14.4 130.602493 33.368904 130.666107 12.25 130.980621 11.03125 134.116653 9.007353 144.068069 97.76136 169.193909 12.0 170.13002 301.55188 170.186172 10.284091 170.255692 16.242647 170.454285 13.322369 170.609039 27.204546 171.255814 41.779411 171.268463 12.102273 178.180145 26.852272 179.03537 330.095367 179.091278 9.0625 179.12381 47.05682 181.087418 226.563187 181.164368 10.125 183.470947 17.657608 202.918655 35.880436 214.962982 27.160715 215.187317 22.225 216.058075 1680.351562 216.141434 16.005434 216.207703 32.720589 216.221375 14.041667 216.499542 19.291666 216.622574 19.291666 217.060623 100.25 217.767197 7.225 218.055191 92.013237 218.080505 25.28409 234.451263 19.692308 242.070282 171.280411 242.102249 24.694445 242.13649 6.125 242.669693 22.25 242.683243 9.041667 255.403259 15.027778 255.473969 32.005951 255.497787 39.0 255.553894 73.102272 255.603378 33.30682 255.639084 42.485294 255.663193 14.347222 255.727997 35.349136 255.77034 40.0 255.807495 140.257812 255.895325 27.777779 255.988968 26.041666 256.054657 23.041666 256.171112 32.875 256.260193 7.0 256.298798 18.444445 256.38916 51.408333 256.409821 27.657608 256.571899 14.0 256.588776 12.225 256.711548 19.333334 256.879852 12.083333 256.945679 18.041666 257.024902 111.572205 257.084625 29010.507812 257.151215 1093.177979 257.27887 59.926254 257.302521 106.501358 257.335052 92.771431 257.395905 144.96196 257.474457 93.32415 257.532776 37.041668 257.619049 112.335854 257.661591 268.111115 257.709167 99.596291 257.765106 75.365334 257.794189 52.025002 257.842285 26.480263 257.89975 71.14286 257.942413 70.26667 257.962219 20.086538 258.004639 7.2 258.023132 30.0 258.087708 2688.117188 258.179626 33.034092 258.20874 45.852272 258.22995 24.028847 258.297211 8.041667 258.397797 58.471153 258.447327 29.75 258.498596 78.942307 258.547363 33.061275 258.564362 27.408333 258.604645 23.076923 258.940002 29.204546 258.989105 30.280172 259.002136 11.240385 259.080109 27.05921 259.25177 22.0 259.416534 20.076923 259.517395 11.086538 259.546051 53.544491 259.579437 7.083333 259.642975 19.901316 259.915344 20.440218 260.031311 11.333333 260.487946 16.568182 262.814178 62.202274 262.830322 19.471153 265.77005 7.0 280.80777 17.321428 292.523956 11.183824 310.109253 82.410255 367.165344 61.493851 367.204498 71.92453 382.63797 59.349636 382.727448 15.78125 382.813232 67.247948 382.853546 43.816666 382.881592 25.165541 383.064056 61.845001 383.116364 20.480263 383.165222 60.642857 383.204559 27.645 383.25177 14.163462 383.310608 7.125 383.392334 27.140625 383.425232 10.041667 383.488281 30.816668 383.587128 16.164474 383.626221 14.625 383.719391 16.291666 383.992096 5.083333 384.116638 35.489864 384.15686 17.111841 384.224731 9.556818 384.388184 12.675 384.492462 29.361111 384.643005 20.9 384.776794 17.818182 384.966187 47.720589 385.115692 95.764832 385.180542 17396.365234 385.348511 82.083336 385.416931 109.986839 385.443634 67.0 385.475006 52.404999 385.509796 76.17308 385.549805 95.006943 385.581726 74.761902 385.617767 49.875 385.705353 87.201668 385.729095 89.089996 385.787903 79.355392 385.8414 15.013889 385.896423 83.234589 386.040466 48.961956 386.08847 33.512501 386.183502 2293.037109 386.312012 101.161293 386.394012 82.219597 386.430084 24.011364 386.598022 44.041668 386.641846 51.100353 386.730713 44.130318 386.778595 8.011364 386.874695 16.041666 386.929169 30.0 386.964508 22.445 386.997192 30.6 387.166107 27.892857 387.384033 65.625 387.463104 68.479347 387.53949 31.102272 387.957581 11.778846 388.018005 30.003571 388.223602 6.05 390.049408 15.041667 390.723755 47.315216 396.356873 23.720238 401.990967 23.25 448.811584 11.680555 567.525085 36.23077 995.118774 12.892858 END IONS BEGIN IONS PEPMASS=358.095 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV676053 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COc1cc(NC(=O)CC2=NN(C)C(=O)c3ccccc23)ccc1Cl INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722039 SCANS=44 117.056808 92.273651 123.074821 266.673523 123.133881 9.333333 131.048569 103.91848 131.079971 8.160714 132.045471 120.028671 132.105209 7.009615 143.011322 311.64209 143.047409 18.005434 143.068527 12.017858 143.169128 15.125 144.044983 64.592102 144.545074 10.013889 145.052292 86.04808 145.075302 410.248291 145.140793 16.008333 145.318573 10.5625 145.563461 67.800003 146.057785 1212.689087 146.109482 29.015625 146.364059 44.889999 146.395615 14.1 146.618774 13.5 147.062897 266.556213 147.103394 20.942308 155.061172 271.635559 155.307434 51.367645 155.329254 25.6 155.342407 8.347222 155.390533 7.0 156.03804 26.322369 156.064407 142.046646 156.124023 6.05 156.371689 21.444445 157.636246 15.208333 158.036407 1196.868896 158.086899 33.027779 158.117813 106.819885 158.287888 36.42857 158.419235 11.005953 158.480942 15.102273 158.524353 10.086538 158.771515 19.408333 159.039017 37.0625 159.260391 23.102272 159.371033 22.13587 160.041 360.752075 160.06102 179.480774 160.105194 13.225 160.224167 30.157051 161.038651 14.347222 163.059814 93.349487 163.097748 9.225 170.035019 80.102852 170.054871 17.125 170.924484 35.125 172.010696 5.013889 172.124069 54.347221 172.160721 19.444445 172.186005 11.011364 172.216095 30.058823 172.29747 28.291666 172.554108 29.260416 172.668503 21.004629 172.856613 53.00893 173.070572 15071.143555 173.125809 389.777374 173.180176 67.30867 173.192322 98.160088 173.226974 60.041668 173.248016 44.003788 173.296051 47.603573 173.317993 84.84375 173.34259 49.049999 173.382294 29.19758 173.413895 24.942308 173.428131 28.0 173.455032 19.025 173.482727 56.043102 173.506134 48.471153 173.563766 48.333332 173.575699 60.960106 173.614014 84.285713 173.636871 62.469444 173.68428 38.08654 173.753082 51.083332 173.783005 25.520834 173.799408 30.185606 173.840683 15.076923 173.940704 7.041667 174.075851 1307.925049 174.133377 43.160713 174.155151 30.222826 174.217987 38.67857 174.266998 19.125 174.281326 24.210526 174.301987 15.125 174.369614 18.471153 174.523117 13.446428 174.791504 22.071428 174.934723 71.875 175.087646 402.900909 175.147247 11.471154 175.205688 10.102273 175.440643 11.006579 176.090134 192.27272 177.886826 20.016666 181.956039 11.0 184.01532 145.869827 199.817673 18.0625 199.906052 66.222977 200.125015 12.675 200.268204 14.008333 200.336853 32.625 201.06543 2643.2771 201.127396 63.537792 201.167435 29.107143 201.214783 8.008333 201.246353 12.0 201.438934 19.100807 201.612259 25.35 201.71077 56.735294 201.755066 8.009615 202.070618 101.375 202.17038 16.05921 202.229767 51.419777 202.25943 9.035714 202.334564 11.778846 202.676819 9.225 202.690918 11.408334 291.072876 60.787037 340.080994 14.333333 355.852753 24.066668 356.119812 8.5625 356.195618 26.041666 356.357971 30.19853 356.509491 57.798912 356.631317 16.041666 357.597198 43.645 358.043671 14.333333 358.096069 5765.22168 358.173767 103.150002 358.22702 83.052322 358.265533 43.100807 358.330902 40.084461 358.383636 12.125 358.462769 70.119118 358.507629 84.931335 358.551483 71.121269 358.584717 61.391129 358.634674 26.0 358.687958 33.489864 358.884003 67.432434 358.903381 29.164474 359.098999 431.844849 359.181 5.017857 359.216034 13.892858 359.487732 45.25 359.563538 35.0 359.607544 17.471153 359.761475 9.0 359.843964 21.875 360.045288 8.009615 360.101044 21.920454 1384.867065 7.011364 1492.083984 5.0 END IONS BEGIN IONS PEPMASS=245.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV676191 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(C)C(Oc1cccc2ccccc12)C(=O)O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722040 SCANS=45 101.059639 35.68145 101.108284 25.125 109.097244 137.375 114.536896 34.224998 115.055061 500.26532 115.294739 9.017858 115.567619 27.008333 116.05909 401.117645 116.11068 18.053572 116.48185 15.1 116.517525 28.5 116.609619 5.083333 116.737816 34.537792 116.763626 6.011364 116.82869 19.480263 116.850113 18.0 116.981819 30.532608 117.069557 2130.676025 117.159828 29.4 117.227882 75.777939 117.411797 36.183823 117.520035 13.025 119.520729 30.31579 126.39415 12.164474 126.562927 32.08654 127.054489 2930.380371 127.105614 63.289288 127.13839 39.375 127.189392 16.005434 127.20974 11.666667 127.22863 11.041667 127.252144 40.055557 127.334915 45.048912 127.35051 13.166667 127.385643 35.0 127.405281 29.036291 127.743874 33.111488 128.057648 197.640152 128.089478 21.016666 128.235214 25.0 129.070435 208.122482 129.131073 8.009615 129.320908 6.011364 143.049072 1156.061646 143.081451 157.232147 143.113617 33.941177 143.126495 5.160714 143.3367 13.875 143.380432 25.014706 143.397049 18.066177 143.475555 7.347222 144.055817 920.105774 144.108871 22.444445 144.221664 27.0625 144.276199 26.78125 144.332062 17.360294 144.348541 31.431122 144.41037 6.446429 144.428757 70.530884 144.453827 101.569954 144.473862 41.3125 144.486511 21.416666 144.546051 34.232143 144.641281 8.035714 144.770554 30.004629 144.948975 19.125 144.967575 7.347222 145.06456 9414.869141 145.147125 100.048912 145.172974 61.191036 145.195801 68.003784 145.226044 56.232143 145.246246 60.805 145.275681 54.197582 145.321976 26.266666 145.35408 43.349136 145.397263 68.285713 145.46373 55.81686 145.485214 15.059211 145.514053 93.075584 145.552948 39.654411 145.584381 34.603573 145.62204 22.1875 145.653214 27.76923 145.689774 47.98349 145.721191 29.008333 145.756393 19.125 145.808777 10.333333 145.875259 16.347221 146.069534 1071.522461 146.130463 26.107759 146.153595 5.625 146.316742 66.199997 146.327438 50.390625 146.387177 8.125 154.766586 36.130318 156.215546 34.0 157.064072 2038.914673 157.330612 14.011364 157.501175 20.035715 157.52713 14.13587 157.920578 10.471154 158.051804 17.532894 158.24408 59.09375 165.655045 14.13587 166.076691 289.210938 167.775421 21.875 171.078659 348.015625 171.114319 66.83696 171.14856 5.225 179.645294 14.694445 180.700394 26.07622 181.100845 428.846069 181.177734 7.05 181.205841 17.020834 182.356155 19.28409 183.081146 88.112068 198.430206 5.333333 199.111328 2064.715576 199.168945 50.03846 199.231033 23.008333 199.261703 12.375 199.301498 40.29657 199.586472 17.1 199.822449 9.240385 200.115204 106.163757 200.526688 11.571428 1691.51355 14.204545 END IONS BEGIN IONS PEPMASS=341.223 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV675969 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(C)(C)c1ccc(N[C@@H]2CCCC[C@H]2NC(=O)c3occc3)cc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722041 SCANS=46 110.675293 13.675 111.416306 18.48077 111.451187 10.125 111.516121 37.367424 111.53997 10.446428 111.600006 17.066177 111.651443 18.004032 111.710274 13.25 111.952057 29.326923 112.001221 41.432144 112.014832 103.688889 112.039215 17789.691406 112.083702 557.56012 112.113541 96.361115 112.13475 87.515625 112.171417 73.537788 112.191734 118.396126 112.20285 105.520164 112.244087 34.0 112.277527 60.125 112.310036 15.025 112.380554 20.521551 112.414139 75.432892 112.42868 37.083332 112.442978 17.086538 112.46862 10.142858 112.485352 27.148809 112.506996 14.25 112.572372 16.245001 112.594521 32.23148 112.621384 15.45 112.663712 28.086538 112.709091 12.5 112.749809 52.975807 112.776405 17.160715 112.881409 23.450001 112.902733 28.901316 112.919807 13.166667 113.040642 401.181824 113.071243 35.045456 113.11911 24.066177 113.274185 6.125 113.302429 27.449074 113.697311 21.416666 119.787376 7.225 123.233978 11.007353 123.458427 22.140625 123.493416 43.440475 123.504478 23.045 123.687706 15.408334 124.037796 1065.163208 124.073196 107.001808 124.135498 7.0 124.213036 21.071428 124.365448 36.016666 124.379822 18.045 124.721497 9.240385 132.076889 57.019737 132.108932 13.027778 134.182373 18.625 150.124527 44.802776 150.562576 6.025 162.12326 114.301888 162.149399 16.142857 172.106827 73.609535 173.123367 136.505737 173.158936 10.125 173.175995 5.025 174.127045 601.483215 174.180115 23.027779 174.561356 28.07622 188.067398 91.555725 189.746918 18.200001 190.625977 19.349138 190.919113 22.681452 190.975235 110.256355 191.016754 34.454544 191.05545 65.355392 191.104919 24.125 191.118652 16.5 191.154785 50.076218 191.179703 6.041667 191.21228 16.011364 191.250992 47.240383 191.338165 9.556818 191.372055 42.375 191.428299 14.03125 191.510834 5.0625 191.544678 19.009615 191.636032 17.226852 191.664352 16.5 191.746826 40.003048 191.901062 36.036289 192.064987 43.014706 192.10199 27682.392578 192.159027 870.027771 192.179153 545.298035 192.227173 81.125 192.267273 154.75 192.312698 64.941177 192.34462 142.030823 192.397202 90.555771 192.417206 79.125 192.459259 112.523811 192.502487 33.333332 192.53067 50.545456 192.565918 89.666664 192.60051 35.222221 192.643936 78.160713 192.673859 42.183823 192.706711 35.532608 192.745392 21.642857 192.783997 45.08654 192.799347 17.125 192.81781 17.004999 192.990356 9.041667 193.022858 45.890625 193.104706 820.041687 193.16098 37.802776 193.185135 13.005953 193.207687 11.25 193.231064 25.875 193.260971 81.100349 193.437119 58.398586 193.610901 7.2 193.67308 20.782408 193.74646 7.013889 193.872162 19.011364 193.954758 33.223213 194.08992 12.2 194.32341 52.511364 194.377625 14.008333 194.551163 17.307692 194.643372 25.200001 195.124023 21.066177 195.397034 27.041666 195.761353 7.05 195.878189 29.125 198.933228 37.633774 228.856628 8.035714 228.922119 6.083333 230.189407 437.225006 230.251068 14.041667 230.333664 14.889706 230.791794 7.625 231.193008 113.805412 231.555893 13.321428 231.667343 9.0 231.815674 5.025 232.282669 9.556818 244.127609 80.404549 258.212372 8.166667 263.505463 29.515244 268.134583 46.115742 285.160095 518.777771 285.228546 85.630432 285.42868 44.112499 285.661713 39.289288 285.683411 11.125 285.807617 5.333333 306.190491 22.347221 323.131317 16.071428 324.101562 6.25 324.195465 631.858398 324.242218 35.285713 324.271637 63.49128 324.340637 19.020834 324.464752 16.020834 324.48996 23.907259 324.651459 29.05921 325.198944 145.136261 325.225586 35.326923 325.279938 6.011364 326.28476 21.728449 339.211395 10.066176 339.326965 26.0 339.403656 14.006579 339.517242 8.680555 339.732849 13.163462 340.115479 15.0 340.672089 11.778846 340.802338 18.0 341.2229 2805.26416 341.319092 48.720238 341.342041 13.005953 341.393463 16.006578 341.419617 37.132355 341.509186 10.0 341.573486 27.100807 341.598602 40.0625 341.650604 56.007355 341.695648 29.045454 341.727814 26.132353 341.868622 25.520834 341.893372 7.125 341.972321 54.017857 342.036865 13.595589 342.09024 48.047619 342.107849 7.025 342.223816 261.0 342.299377 22.240385 342.674683 9.556818 342.835358 18.041666 343.002411 11.142858 343.782501 16.016666 344.517639 23.25 348.477631 17.654411 421.973602 7.0 440.065918 54.755138 651.808716 26.694445 1125.862061 31.245689 1519.57373 24.326612 END IONS BEGIN IONS PEPMASS=335.156 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV676204 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Fc1ccc(cc1)C(=O)N(CCNc2ccccc2)c3ccccc3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722042 SCANS=47 106.063072 183.266663 118.064186 256.809998 120.079094 1424.762939 121.043137 69.901314 122.328957 96.086861 122.368034 109.225746 122.427177 102.150002 122.457413 78.68145 122.489616 107.168922 122.516182 63.009617 122.543243 73.058823 122.56884 66.063774 122.593697 81.347221 122.743851 68.625 122.954094 82.255211 123.023384 105885.085938 123.416359 62.825085 123.4608 90.0 123.512611 93.428902 123.541077 137.336105 123.60334 64.393936 123.616867 100.233742 123.64315 69.009613 123.682816 63.058823 124.026146 3839.240234 124.074181 122.222221 124.138039 80.165543 124.397469 66.005951 124.522591 75.005684 196.438095 62.222221 198.066589 175.524994 211.118881 69.444443 216.079971 177.689575 222.270142 122.975609 239.239609 80.083336 240.155411 74.005684 240.353394 133.790176 240.505264 74.136108 240.553497 128.415237 240.635254 523.344177 240.658218 367.066162 240.785446 823.148071 240.867706 534.349976 240.899246 453.063721 240.944321 486.046631 241.02005 265.745697 241.091263 220.270264 241.155304 233.667923 241.198853 145.151123 241.230148 116.0 241.275314 243.055237 241.352036 175.523804 241.414536 227.156479 241.482697 124.085106 241.517807 172.633331 241.606506 220.227844 241.637024 149.171616 241.687897 219.016739 241.711319 180.127106 241.743759 282.319702 241.827347 129.853394 241.871094 163.133331 241.961685 129.003204 242.096924 619896.5 242.166382 41949.925781 242.582962 237.534958 242.619003 205.405594 242.64119 235.442902 242.669205 319.218903 242.710068 331.893402 242.768677 573.833557 242.807816 224.846939 242.879608 348.482056 242.935303 286.090118 243.016266 239.830505 243.099884 49749.371094 243.334854 223.991119 243.376831 143.64772 243.409027 148.673492 243.44873 132.305786 243.46489 127.207932 243.495514 85.293495 243.575165 124.962357 243.679031 86.56855 243.746475 94.517136 243.805939 125.84375 243.835739 71.797951 243.894958 143.36586 243.940186 155.807373 244.039566 75.641548 244.171158 95.264999 244.225128 183.623138 244.287216 104.120094 244.361252 98.125 244.429855 72.696426 244.498642 95.200546 244.548874 154.0 244.574539 76.778305 244.686829 105.79348 317.145447 174.795105 END IONS BEGIN IONS PEPMASS=403.085 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688179 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=NC(=N)Nc1ccc(c(Cl)c1)c2oc(cc2)c3ccc(NC(=N)N)cc3Cl INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722043 SCANS=48 140.023819 94.640465 163.290604 9.075 181.196793 29.246952 201.053772 110.816666 201.103485 16.360294 219.086014 102.0 229.073227 93.099998 232.680267 27.084459 251.696777 13.035714 253.610153 9.0 256.043549 26.337963 267.039612 233.461533 267.109833 13.041667 273.089874 75.333336 274.011414 118.0336 280.062195 77.037041 282.928314 23.432142 284.071075 363.47348 284.135101 10.142858 284.168945 23.222826 284.463593 33.0 284.598602 48.002907 284.61618 34.107143 292.03595 23.48077 292.072479 5.225 292.142853 19.066668 292.678345 17.066668 293.045349 84.938828 293.25589 13.090909 298.093719 139.769226 299.006897 51.603573 302.01297 71.019066 303.662598 21.125 304.709167 14.009615 309.065155 200.656616 309.115814 8.125 310.07251 65.858765 315.083832 16.011364 316.043365 240.283783 317.024811 201.720505 317.105682 8.45 326.055664 95.045212 326.093475 249.811768 326.285004 16.1875 327.005707 395.743958 327.06131 16.75 327.092834 7.041667 327.335266 13.041667 327.794983 14.148809 328.020874 201.161285 328.292786 19.006578 334.857605 21.111841 339.119659 24.471153 341.04071 103.041664 341.13031 7.2 342.022186 176.684937 342.353363 19.349138 342.46814 34.076218 342.693512 17.245001 344.034058 522.5 344.118317 6.0 344.789764 8.284091 345.012054 17.163462 345.041504 72.076218 348.957062 61.260418 352.333801 7.0 352.859924 22.5625 353.010712 95.104378 358.865051 19.692308 358.905823 42.25 358.9263 19.166666 359.042267 124.654549 359.108673 8.0 361.059692 998.490356 361.164978 14.625 361.406708 25.245001 361.429993 15.625 361.475159 22.961956 361.625122 16.038794 361.850494 36.736111 361.883362 73.108871 362.065491 142.13208 362.314545 24.918478 367.778168 34.714287 367.971222 36.565216 369.030273 815.477051 369.106323 13.009615 369.213623 17.142857 369.246704 19.094696 369.326904 6.0 369.387482 45.0625 369.433899 9.240385 369.487396 54.064472 369.681366 19.006578 369.796661 23.28125 370.034668 138.225006 370.207703 30.5625 370.285278 13.125 370.792603 27.032143 370.939941 5.083333 371.040955 31.307692 372.429016 12.022727 383.855865 25.487904 383.890961 29.133064 384.020721 22.570652 384.230438 15.625 384.264343 48.164474 384.434814 10.240385 384.479218 8.625 384.59256 13.78125 384.625885 12.025 384.96109 13.78125 385.335815 18.004629 385.568115 24.852272 385.60199 9.284091 386.056366 5261.70459 386.158966 52.692307 386.200226 73.285713 386.247681 20.901316 386.29718 15.225 386.350342 59.57143 386.400513 60.880436 386.444 37.289288 386.505402 9.45 386.554993 34.432144 386.642944 11.8 386.703491 15.240385 386.757721 47.516129 386.826019 19.1 386.839722 15.008333 387.059723 824.754578 387.278564 12.0625 387.481171 59.41346 387.558533 7.009615 388.052612 13.78125 388.236877 8.008333 388.394562 15.022727 390.351135 35.041668 400.386688 41.041668 400.45816 13.011364 400.52771 13.0 400.67392 14.03125 400.729675 18.211206 400.806122 22.1 400.833923 51.260418 400.868958 11.03125 401.020264 30.681452 401.240479 11.920455 401.286987 11.183824 401.414398 14.008333 401.477905 17.654411 401.546997 15.408334 401.59021 17.125 401.711426 32.333332 401.762054 25.556034 401.841827 6.333333 401.887238 16.9 402.067993 23.1875 403.084564 15284.96582 403.167053 432.655518 403.219574 91.084457 403.282074 134.091919 403.3284 186.136108 403.407288 150.004379 403.48053 46.086956 403.525452 99.032143 403.582214 103.778847 403.639587 58.103813 403.687317 30.066177 403.71579 93.072678 403.775482 113.086861 403.824127 41.416668 403.846649 75.760002 403.897491 72.888885 403.971741 23.285715 404.021393 89.10041 404.085632 2899.114258 404.170776 91.102272 404.198486 77.125 404.247406 20.025 404.26886 28.405001 404.345367 19.204546 404.373199 38.583332 404.640411 5.125 404.674194 31.0 404.786194 12.059211 404.947205 13.035714 405.078644 127.70417 405.141388 23.111841 405.185272 21.446428 405.294647 39.16346 405.380737 15.102273 405.613556 9.083333 405.858978 5.225 405.899933 5.025 406.110931 34.066177 406.278473 6.0 406.415802 8.284091 406.511536 31.918478 406.734406 13.005435 407.352783 12.471154 407.616455 5.0 407.659973 45.487904 408.040497 5.0 409.024963 7.102273 424.296875 12.125 END IONS BEGIN IONS PEPMASS=336.023 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV687243 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=NC(=O)c1cc(Br)ccc1OCCOc2ccccc2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722044 SCANS=49 102.745369 18.005434 107.048187 1031.355713 107.092735 24.004032 107.110161 19.166666 107.341583 26.875 118.041687 433.065094 118.097969 7.009615 118.173996 8.160714 118.400673 27.976351 118.427147 27.529411 118.511971 96.365654 118.542725 10.446428 119.048256 3511.868652 119.09259 74.802635 119.106506 31.875 119.126869 18.0 119.18187 18.568182 119.196251 44.612804 119.227219 13.240385 119.268158 7.333333 119.344727 12.0625 119.401497 27.666666 119.432564 17.11574 119.53904 8.086538 119.843536 16.066177 120.049446 117.307693 120.154655 13.333333 120.169846 16.408333 120.302246 44.337963 120.348511 17.818182 120.526253 8.086538 121.06292 1271.224976 121.122887 27.006578 121.14389 7.375 121.187927 8.086538 121.206497 25.125 121.371834 17.020834 122.07177 123.605621 122.096733 19.595589 122.521027 11.025 122.903564 19.446428 123.043556 1071.887573 123.091087 37.01923 123.245605 15.076923 123.304512 85.969086 123.337906 8.083333 123.454262 48.58604 123.494141 20.361111 123.512253 10.075 123.603714 23.556818 147.042145 610.939148 147.079773 41.224998 147.111816 16.245001 147.18779 32.458332 172.605652 50.799999 172.957306 574.125 173.03418 9.375 173.082794 19.285715 173.375427 10.625 173.409775 41.080357 180.963242 63.671295 180.985947 15.053572 193.524109 32.063774 194.073822 7.75 194.489456 8.284091 197.92894 41.072674 198.938309 286.043915 198.974152 234.134552 199.031754 13.075 199.071014 12.28125 205.060715 54.307205 212.080658 75.116806 213.080353 197.734756 216.353394 11.75 221.059341 61.757812 224.951904 510.824005 224.995438 26.6875 225.192047 21.025 225.616928 28.113636 225.953964 29.166666 241.023911 39.490383 241.975891 158.556824 257.839752 51.375 300.993408 128.009613 301.160828 11.375 305.340088 29.557692 317.343079 69.680557 318.995026 932.969238 319.074371 31.036291 319.516571 27.066668 319.648621 17.111841 319.757812 13.008333 319.824768 19.571428 320.040649 12.022727 320.972076 13.03125 560.098328 23.349138 END IONS BEGIN IONS PEPMASS=299.213 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV687146 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Cc1cc(C)c2cc([nH]c2c1)C(=O)NC3CCCCCCC3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722045 SCANS=50 104.232513 111.008331 104.253784 7.009615 110.587471 16.450001 111.006096 34.30682 111.11647 2636.75415 111.16095 75.453705 111.197105 60.222404 111.253166 17.654411 111.284958 17.818182 111.476883 46.640957 112.120064 203.04892 112.189438 6.05 116.062569 321.028564 116.107811 12.892858 117.070549 493.049683 117.126427 35.680557 117.14695 31.23077 119.082123 40.125 119.237701 40.901318 128.058868 107.236839 128.082291 18.076923 128.192322 26.888889 129.072754 15.28125 129.187119 18.918478 130.064377 547.881226 130.120636 8.025 130.324234 12.25 130.396591 58.881668 130.423538 12.0 130.443405 25.011364 130.522888 36.235466 130.594437 25.0 131.019058 8.333333 131.072983 2159.319092 131.119781 52.17857 131.139709 53.05682 131.179535 23.094696 131.223373 50.017857 131.355148 10.125 131.646164 23.048914 131.745972 10.009615 132.076843 45.032143 140.092285 43.002357 143.327469 5.125 143.375366 20.778847 143.943863 16.245001 144.048233 6.05 144.081497 899.887085 144.13176 30.473684 144.458771 7.446429 144.8461 31.482143 144.859436 16.1875 144.887711 28.321428 144.906906 6.25 145.223694 50.375 145.244934 23.016666 145.279022 65.198532 145.316025 85.349998 145.340866 27.942308 145.362656 44.130318 145.417892 93.578575 145.453003 88.963234 145.542694 47.04348 145.567947 15.322369 145.588943 31.009615 145.635437 15.796053 145.717529 45.799999 145.769211 46.210526 145.795532 63.156689 145.807755 58.190475 145.840912 27.09375 145.857727 17.005434 145.883118 13.595589 145.937561 42.097828 145.979813 37.102272 146.017319 28.025 146.030045 21.004999 146.061172 227.679993 146.097214 47080.882812 146.145248 2166.624268 146.282684 88.763062 146.320084 139.264801 146.357697 106.459969 146.405212 147.103622 146.430267 103.137383 146.479492 106.808899 146.530075 83.291954 146.569702 60.454544 146.602005 14.337406 146.63002 79.532898 146.656036 77.125 146.690262 67.307693 146.749481 38.189655 146.775024 51.841133 146.796936 19.239098 146.825714 23.140625 146.88121 15.78125 146.93956 25.174999 146.991058 12.778846 147.017227 57.960526 147.066101 13.0 147.099121 3842.321777 147.150925 97.114288 147.167374 66.455811 147.192703 10.0 147.209457 9.2 147.234482 33.066177 147.247589 12.086538 147.270081 42.561047 147.323364 50.052631 147.340057 33.125 147.370026 20.017857 147.403824 42.002907 147.429169 36.102272 147.456238 44.361111 147.500992 13.0 147.524124 41.138512 147.562119 47.391129 147.640488 19.140625 147.683594 87.964508 147.725464 12.2 147.778763 82.565216 147.926178 54.449074 148.029617 24.118422 148.093124 29.015625 148.118958 20.720238 148.199249 14.5 148.254044 28.013889 148.279419 5.0 148.322418 39.967106 148.447098 19.6 148.472763 16.041666 148.580521 43.260418 148.62706 21.01923 148.847992 34.714287 148.987793 8.0 149.068497 6.0 149.093979 13.125 150.098206 36.358051 152.074051 30.006578 152.245529 9.007353 170.349625 37.367645 170.726913 18.027779 170.90065 6.333333 171.01268 29.183823 171.063568 33.603573 171.094635 215.473679 171.141663 40.404999 171.172684 25.013159 171.215652 80.234589 171.255447 52.57143 171.295593 10.007353 171.338608 55.0 171.407761 44.111843 171.494156 17.818182 171.542313 24.360294 171.637268 25.003788 171.69194 15.25 171.723892 44.3153 171.796844 17.0 172.075806 17527.052734 172.14473 320.375 172.170059 203.252625 172.200943 113.260414 172.240097 108.76136 172.292145 94.153847 172.317413 81.408783 172.338425 107.686401 172.389862 65.08036 172.408737 47.125 172.451691 35.444443 172.48381 42.515625 172.507401 60.875 172.524612 56.133064 172.544617 11.041667 172.581924 15.017858 172.626373 130.705887 172.691071 73.404999 172.706268 42.004631 172.724503 24.048914 172.787231 69.057693 172.856674 14.694445 172.906693 38.11842 172.943314 26.473684 173.02298 16.11574 173.079514 578.185608 173.149261 47.034481 173.163559 30.164474 173.289398 33.961956 173.311813 40.125 173.323288 22.006578 173.362991 29.889706 173.373657 35.089287 173.460693 18.022728 173.547592 64.125 173.675842 45.259617 173.81337 23.041666 174.240585 15.1875 174.617645 37.440475 174.75351 34.223682 176.914261 9.007353 187.960754 17.009615 188.040237 38.333332 188.175354 37.013157 188.222076 49.404999 188.280014 25.440218 188.294693 10.007353 188.35231 14.05 188.457031 12.059211 188.535263 54.777779 188.715088 16.568182 188.748489 13.03125 189.102402 8644.898438 189.220581 73.820312 189.256439 20.674999 189.27623 33.333332 189.317703 30.011906 189.352234 86.760872 189.393631 39.5 189.429932 26.720238 189.466431 69.641029 189.52832 68.001503 189.548218 42.888889 189.710434 11.28125 189.807388 68.380745 189.848007 80.760414 189.868896 26.844999 189.889999 45.138512 190.066757 19.556818 190.106522 410.003387 190.156342 14.009615 191.396118 8.166667 191.796204 44.049603 256.31604 11.059211 256.787689 12.680555 297.487061 22.289286 297.525848 24.560184 297.546539 18.0 297.626801 25.720238 297.700043 12.102273 297.741852 12.059211 297.928131 15.625 298.033081 9.5 298.19104 24.408333 298.354553 19.692308 298.658051 10.625 298.815582 9.8 299.212585 5154.330566 299.28772 139.484848 299.356384 47.570652 299.408569 51.537792 299.438568 58.224998 299.547974 21.025 299.605774 101.107758 299.671967 49.290321 299.691101 20.083334 299.740601 17.53125 299.76413 43.67857 299.895569 17.595589 300.093719 40.308674 300.215027 944.71936 300.291748 16.571428 300.316742 8.0 300.527802 30.13032 304.551758 15.532895 873.362671 57.111362 1019.353821 9.240385 1123.299927 19.125 1683.581665 33.0625 END IONS BEGIN IONS PEPMASS=384.135 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688846 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Cc1ccccc1CN2CCC(O)(CC2)c3ccc(Cl)c(c3)C(F)(F)F INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722046 SCANS=51 103.054657 3015.407471 103.097534 89.512497 103.112801 85.5 104.059608 362.703491 104.292793 38.038792 104.333054 62.735294 104.405746 57.555771 104.449142 45.18409 104.47039 43.11842 104.496429 178.284882 104.525024 267.691895 104.564156 473.208344 104.589317 310.560303 104.616615 277.28537 104.656013 405.694244 104.683357 269.081726 104.725067 224.001984 104.759171 82.449997 104.785126 114.428574 104.824638 88.941177 104.864479 85.0 104.91526 151.346268 104.951744 69.266563 104.972534 131.107147 104.983673 67.484848 105.005043 54.473682 105.041107 425.11264 105.070396 360843.28125 105.11573 23373.185547 105.403221 324.456085 105.432487 172.527618 105.457726 184.806427 105.474228 119.035645 105.490578 125.168114 105.511719 229.97377 105.538551 384.673615 105.565887 111.816399 105.587975 208.230316 105.622208 75.25 105.647362 263.352264 105.705421 268.841217 105.756081 131.053207 105.778976 135.209824 105.790245 65.446053 105.822166 73.651474 105.850288 48.714287 105.883339 70.407143 105.89341 60.78986 105.917946 55.478207 105.969963 94.297607 105.995819 78.346886 106.018341 53.663593 106.041878 137.326645 106.073326 13030.59375 106.117004 551.645386 106.145447 161.588974 106.160599 113.989296 106.182709 100.32737 106.204384 81.722038 106.236214 86.709511 106.246368 72.354591 106.279716 90.458633 106.353851 80.68145 106.385292 74.197578 106.415215 50.947323 106.435364 82.942162 106.510468 43.920456 106.526932 62.304298 106.551292 39.25 106.637764 39.111843 106.725433 37.68145 106.782074 60.603573 106.881729 58.920456 106.968063 55.065788 107.103996 44.191036 107.118317 59.010868 107.133423 69.404999 107.499123 37.0 107.665932 42.111111 107.742386 41.172871 107.800079 68.008331 109.060745 37.49128 110.698112 51.299999 113.953941 74.364899 131.084747 101.08889 134.094467 212.36293 160.515198 52.470589 192.997406 47.166668 213.692108 143.120102 233.033279 240.643295 234.014755 38.197582 235.012573 99.390488 235.048019 171.03215 260.045654 139.238403 260.649628 51.333332 260.674164 48.367645 260.932007 39.100609 262.060333 7760.651367 262.146301 105.066177 262.196899 49.0625 262.251892 100.094696 262.421906 109.556122 262.589874 53.333332 262.741119 71.081665 263.063812 351.257721 263.777954 64.007812 265.265472 127.146843 273.498077 36.322369 278.055206 6264.414551 278.129822 135.714279 278.167938 47.066177 278.32724 42.556034 278.418823 41.004311 278.480804 48.0 278.513702 51.787163 278.865662 66.387817 279.060516 616.950195 279.121338 44.1875 279.254181 42.11842 280.075104 535.37262 323.07309 144.744385 363.718506 41.349136 364.018066 39.191036 364.111115 41.16346 364.383331 58.041668 365.943634 51.909092 366.123627 16079.382812 366.2005 441.061249 366.253632 177.5 366.340515 38.5 366.378143 70.022057 366.430267 111.035919 366.470154 96.150002 366.555084 160.447311 366.588074 121.125 366.68219 59.025002 366.739807 37.81818 366.785339 53.521553 366.956757 50.224998 367.053558 117.716743 367.124847 2016.381958 367.192657 114.446785 367.224182 61.041668 367.349731 47.41346 367.838684 42.964287 368.49231 40.511364 368.746155 39.049999 374.985382 41.037037 381.586395 44.529411 381.614227 105.008621 381.690491 136.491272 381.753937 174.380753 381.787292 149.277405 381.820953 139.147964 381.860199 96.111366 381.897552 177.927444 381.976654 113.640152 382.010559 88.099998 382.048431 98.917374 382.105286 90.495255 382.165039 73.18409 382.223938 118.900421 382.274475 88.375 382.312347 70.008926 382.330688 78.021736 382.384857 50.013889 382.427551 54.012501 382.52121 43.047619 382.536072 42.150002 382.568542 65.054825 382.671539 43.964287 382.697083 104.75 382.7211 159.355637 382.760681 51.26651 383.008148 90.84375 383.091431 52.799999 383.129822 44.017857 383.241791 80.673508 383.264099 39.009617 383.319794 37.785713 383.380585 80.199997 383.481995 54.633335 383.722168 47.68182 383.81076 38.471153 383.84729 39.450001 383.880676 81.449997 383.943024 41.0 384.012756 36.200001 384.134949 106395.664062 384.779297 234.443939 384.826599 53.125 384.881195 167.580353 384.929291 100.956352 384.955261 99.837959 385.007233 158.127182 385.060059 191.202484 385.137939 9641.249023 385.224792 324.795258 385.295197 81.048859 385.33783 76.295753 385.408142 115.885529 385.451538 81.224838 385.499298 155.726364 385.589325 124.400002 385.630737 145.71579 385.67569 67.405228 385.74411 62.226852 385.779999 49.311325 385.827362 76.960182 385.86264 51.0 385.953491 80.025002 386.050812 57.964287 386.083466 101.579735 386.133362 76.096901 386.18396 67.219513 386.279785 54.26535 386.331329 37.22472 386.645233 66.533333 386.665527 66.444771 386.847809 41.048912 386.882935 46.778847 387.025238 40.398586 387.249176 45.595589 387.949463 53.030407 388.189117 36.03125 388.271881 38.791668 390.462646 47.920456 398.147339 37.75 404.12912 45.18182 END IONS BEGIN IONS PEPMASS=428.238 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688125 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CCCc1ccc(cc1)S(=O)(=O)Nc2ccc(CN3CCN(CC4CC4)CC3)cc2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722047 SCANS=52 100.0952 106.840279 103.050217 245.0 103.095757 50.360073 103.512886 43.030407 104.061607 437.570374 104.463913 82.199997 105.066071 154.059464 106.06591 58.347221 106.07605 40.462837 106.602425 40.939518 107.048386 141.370697 115.054543 304.189514 117.069969 239.700928 118.435074 58.18182 118.492836 66.130318 118.56868 46.926281 118.61792 86.760056 118.720085 56.183823 118.764755 67.635567 118.883682 62.281979 118.994057 41.490383 119.085785 36391.6875 119.131058 1238.938354 119.217171 46.377975 119.248726 67.858231 119.298523 139.28093 119.36264 84.806877 119.380226 43.3125 119.415771 62.232143 119.478729 42.363636 119.498192 54.453705 119.551193 43.0 119.593071 44.003571 119.679512 50.799999 119.703384 60.131493 120.088776 1421.359863 120.294159 47.945312 120.511261 50.273647 120.641281 40.680557 120.974838 54.333332 121.050827 91.0 122.5261 52.68145 137.096024 311.757446 139.123077 1670.205933 139.171509 48.177631 139.313446 50.802776 140.126617 94.601669 140.328079 84.820457 140.370544 83.693962 140.414093 148.595337 140.446152 225.77594 140.501007 136.0 140.526688 130.571426 140.550552 136.242645 140.577133 51.445 140.607468 121.463707 140.622833 89.001625 140.677902 92.80278 140.732422 45.111488 140.764877 54.456898 140.777435 40.094696 140.809738 58.125 140.978271 40.680557 141.01265 57.219204 141.036301 71.0 141.053467 60.0 141.109177 203.65097 141.138916 109080.609375 141.520996 50.226063 141.562469 190.719391 141.600113 160.673462 141.632339 93.129868 141.657257 40.638096 141.682465 103.251091 141.708328 62.272915 141.721848 112.721725 141.756805 44.664654 141.780334 37.975925 141.823959 97.90625 141.844208 50.364429 141.953247 97.623802 141.990417 112.631577 142.141861 4645.013672 142.226913 73.041664 142.28331 66.53186 142.414841 100.099998 142.470673 53.084015 142.578415 70.432434 142.760605 40.515244 142.860886 62.225746 146.446304 51.190475 147.090805 1049.382935 147.227997 59.228775 147.258713 50.361111 168.013809 396.501892 168.055756 178.044708 180.083145 38.32143 182.00354 49.00658 182.035873 58.862068 182.115616 43.529411 182.221588 43.882355 182.453156 79.209999 182.5448 54.599998 182.792908 47.035713 182.816849 46.727272 183.047668 31791.708984 183.106049 1232.910767 183.182297 59.372223 183.224304 92.215492 183.255447 82.13501 183.272934 62.753117 183.319672 53.142857 183.37265 95.431122 183.400833 102.956985 183.437759 92.341141 183.462265 89.770317 183.49205 86.326126 183.513 75.353546 183.546356 56.116379 183.601181 46.880699 183.635849 39.559971 183.662689 82.424156 183.749725 51.654068 183.763153 48.0 183.806534 57.880436 183.856857 65.181183 183.875763 47.625 183.927963 74.24324 184.051666 1577.799561 184.652008 58.837688 185.199661 40.653225 187.838135 42.909092 196.11087 466.088867 196.952194 78.004547 223.065109 48.04348 224.143539 2202.796143 224.241058 50.694443 224.380402 38.037037 224.397354 38.080357 224.472 75.030304 225.146164 278.474823 230.170273 50.728447 231.552429 64.569031 261.172211 75.737244 284.329163 39.880436 286.225067 56.30682 286.270691 203.515625 286.30072 304.469391 286.327087 212.121994 286.357483 215.619385 286.376984 245.388519 286.478455 524.357422 286.541412 496.048004 286.569092 485.896332 286.614838 416.190094 286.65509 299.25 286.712738 356.422546 286.755219 183.043106 286.797913 169.384094 286.866302 126.125 286.894409 126.975807 286.9151 162.875 286.977386 70.223213 287.013702 44.011364 287.072144 123.054825 287.140533 55.165699 287.202057 205.001236 287.271149 182.135864 287.3461 99.761902 287.367706 106.242645 287.398254 90.007576 287.451263 129.442307 287.495087 223.485291 287.542511 111.391304 287.576324 81.225746 287.610291 141.753433 287.653992 136.545792 287.679199 72.285713 287.722382 81.456894 287.777039 312.486481 287.838745 178.4375 287.859589 122.120094 287.913452 73.171608 287.949249 87.211205 287.980194 77.79348 288.106384 390755.1875 288.636108 301.536682 288.697693 80.311958 288.73584 311.739288 288.777832 263.426117 288.826813 154.360245 288.856628 220.586578 288.904724 326.873291 288.992706 238.262482 289.036774 89.85585 289.108917 34961.328125 289.29892 200.643524 289.329163 183.241074 289.358521 82.828194 289.458344 143.497314 289.497894 319.164246 289.5448 170.291946 289.637146 79.207123 289.665863 67.33152 289.728485 48.623791 289.77597 124.137329 289.838806 135.761963 289.902893 69.667046 290.008575 48.186539 290.072876 105.520836 290.108459 108.312897 290.139893 102.198532 290.210358 126.028847 290.285522 74.004997 290.319702 120.623825 290.339539 181.357956 290.386749 46.687859 290.482574 96.061272 290.622925 45.48 290.656891 52.776764 290.675995 44.005001 290.797089 94.111366 290.818481 87.679436 290.857605 70.875 290.975677 59.308823 291.003418 72.484222 291.026978 69.589546 291.052521 46.065788 291.107208 102.059212 291.34198 64.199997 291.365601 52.041668 291.620514 57.207142 291.662384 44.351746 291.747803 63.45153 291.924866 49.674999 292.095612 38.3125 292.575806 82.757576 292.599945 42.165321 292.662964 45.133064 296.293457 40.75 298.375946 46.148811 426.783264 43.002453 427.128265 39.297619 428.235657 5919.797363 428.32251 112.213387 428.489899 52.375 428.524292 57.03125 428.966309 55.487904 429.239746 656.807495 429.343842 68.941177 1516.942139 38.142857 END IONS BEGIN IONS PEPMASS=331.311 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV687273 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(=CCC\C(=C/CNCCNC1C2CC3CC(CC1C3)C2)\C)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722048 SCANS=53 106.647263 17.657608 107.084801 236.564102 107.132774 9.142858 108.219414 14.00463 108.640869 24.083334 109.100998 585.837036 109.158821 9.007353 112.111351 121.945312 113.112366 22.084459 122.105759 70.840912 133.629227 5.0 134.328796 23.01923 134.404831 50.165321 134.416245 51.666668 134.452347 27.449074 134.714294 7.225 134.786621 7.347222 134.838455 8.05 135.116302 10250.866211 135.165192 382.768524 135.18132 162.818939 135.219742 39.642857 135.249176 84.960617 135.296387 37.8125 135.339691 51.29657 135.366776 67.140625 135.405289 17.240385 135.424881 21.01923 135.457275 5.333333 135.48436 10.666667 135.498306 18.694445 135.54155 49.115742 135.557861 28.657608 135.591949 43.013889 135.652039 51.510418 135.755051 23.272728 135.931808 24.075001 135.98822 18.100807 136.120132 552.124329 136.166794 22.041666 136.337112 27.48077 136.674911 58.555771 136.699127 19.004032 136.96524 15.5625 137.109329 145.199997 137.132141 4657.789062 137.192245 78.005432 137.215561 30.183823 137.238098 13.163462 137.269196 30.556818 137.29393 21.25 137.311798 26.053572 137.356659 48.205002 137.381302 8.625 137.40007 20.086538 137.466949 7.875 137.507797 62.510418 137.518723 45.25 137.554672 37.414215 137.619965 31.023935 137.636292 51.001713 137.666214 14.017858 137.743835 25.205 137.873123 8.0 138.136139 214.846161 138.167404 18.0 138.184448 10.347222 138.474701 53.094231 138.7733 34.510418 138.818481 56.618149 146.703262 14.011364 150.127457 745.76001 150.180649 26.892857 151.248779 24.75 152.144363 1086.453369 152.48999 24.002777 152.577515 15.408334 175.454391 13.166667 176.987915 6.125 177.045929 51.315216 177.068451 35.008335 177.10849 43.041668 177.131073 25.291666 177.173782 32.520832 177.200256 35.211208 177.228714 83.092888 177.274261 48.799999 177.312286 20.75 177.330994 17.240385 177.387619 34.284092 177.44339 18.333334 177.539124 12.075 177.585602 47.449467 177.644562 19.28409 177.752426 46.01907 177.767654 55.130436 177.81041 6.625 177.890518 13.666667 177.9422 12.571428 178.031586 29.25 178.158997 33385.519531 178.335953 66.661148 178.370102 60.563988 178.414001 138.744507 178.455521 206.058334 178.492645 59.640152 178.535492 91.041664 178.570999 166.42308 178.603043 99.853569 178.630157 102.775002 178.667084 32.375 178.698181 54.890625 178.720245 79.102562 178.799042 30.779411 178.826263 78.29837 178.853424 27.443037 178.896881 58.449627 178.924118 47.5625 178.951141 30.09091 178.965118 31.0625 179.027008 28.211206 179.118683 13.142858 179.162369 3419.355713 179.217148 76.408333 179.238983 26.208334 179.273285 67.156693 179.289978 31.720238 179.32373 29.48077 179.407532 9.240385 179.461731 29.326923 179.477432 24.032143 179.496704 35.404999 179.533417 23.025 179.5457 19.571428 179.593933 18.440218 179.664017 20.692308 179.712219 25.361111 179.72934 12.408334 179.884125 6.446429 179.934494 12.360294 180.011963 28.595589 180.031342 6.333333 180.17421 4299.798828 180.230133 106.85714 180.261307 29.347221 180.298676 8.035714 180.3237 17.125 180.358078 16.778847 180.39212 15.027778 180.416061 13.0625 180.445633 37.889286 180.483841 21.480263 180.556366 62.975807 180.728714 8.102273 180.798126 10.556818 180.842468 20.242647 180.859695 40.18409 180.93457 44.370613 180.986343 26.013889 181.175934 200.047867 181.220215 5.160714 181.288589 65.878426 181.581635 20.005953 181.613754 53.191456 181.716919 24.408783 181.773209 15.363636 181.91864 22.003571 182.061142 14.285714 182.778366 14.022727 183.437485 7.041667 187.731354 5.0 187.755188 7.0 190.602783 16.9 190.96286 44.260418 191.496964 13.595589 192.171371 35.469444 192.523483 17.25 192.748123 27.875 193.168152 1179.848511 193.234406 31.454546 193.314499 12.041667 193.369385 56.29784 193.389587 6.041667 193.434662 33.0625 193.635498 5.083333 193.838852 37.130318 193.951004 14.875 193.979813 13.322369 194.012115 50.190475 194.042267 53.005001 194.061279 102.09407 194.125122 57.010868 194.170547 94.006248 194.22612 92.385277 194.251312 49.012501 194.282013 30.625 194.313782 7.025 194.392853 16.446428 194.420532 7.0 194.489807 25.923077 194.519608 43.926281 194.559784 35.445 194.57579 37.030407 194.619476 14.03125 194.64917 41.226852 194.722519 29.0 194.757385 26.142857 194.808807 14.083333 194.876801 27.052631 194.910797 18.480263 194.935089 24.5625 194.957809 15.5625 194.985336 47.785713 195.032211 27.842106 195.095398 19.245001 195.128036 76.76136 195.185654 27553.177734 195.24379 875.474365 195.281891 290.004181 195.339172 142.404816 195.360474 91.041664 195.387177 159.343216 195.412155 76.177635 195.461761 94.005951 195.491867 85.440475 195.521332 51.289288 195.552887 112.57341 195.590088 157.088882 195.6483 57.165321 195.695206 129.005096 195.734955 56.004032 195.759155 71.199997 195.801697 38.142857 195.829697 125.256248 195.888153 18.657608 195.929993 35.183823 195.98082 32.18182 196.000305 19.107759 196.03952 102.072731 196.062592 38.245689 196.107468 11.0 196.188004 1854.266968 196.250061 38.532894 196.293381 65.551727 196.316818 34.160713 196.356262 37.289288 196.385269 21.15 196.429321 13.05 196.479004 80.29808 196.516937 30.289286 196.558578 36.840908 196.59816 12.125 196.61937 17.048914 196.712387 39.190475 196.742081 24.0625 196.771133 25.520834 196.816925 50.136112 196.863678 11.017858 196.890442 51.39674 196.980484 38.097828 196.994751 19.778847 197.033813 19.625 197.083084 11.035714 197.112442 32.964287 197.225037 46.020832 197.297516 20.28125 197.586456 12.022727 197.624969 32.0 197.66954 8.125 197.723419 11.025 197.938721 24.016666 198.663803 12.0 199.493378 7.0 200.506927 24.020834 200.859344 8.375 205.938934 17.361111 206.017838 11.2 207.183838 421.498627 207.247681 12.0 207.392563 18.142857 208.185028 55.052631 313.85498 27.142857 314.280121 49.881096 323.312866 11.025 329.11261 18.48077 329.184845 22.333334 329.230225 136.797104 329.291565 40.778847 329.333008 33.08654 329.387451 18.009615 329.438751 10.240385 329.506378 34.284092 329.554535 28.200001 329.614563 20.125 329.630402 36.450001 329.655609 7.102273 329.698334 62.882812 329.782196 34.390625 329.850098 6.333333 329.914917 37.662235 329.999451 22.408333 330.129761 18.125 330.174072 59.518677 330.218018 14.048913 330.268616 47.382812 330.303711 63.72794 330.355072 131.388443 330.446838 21.321428 330.634735 20.208334 330.716949 61.453705 330.768127 13.0 330.812744 9.375 330.9646 49.026161 331.112579 46.041668 331.310638 31608.755859 331.518127 167.294769 331.557404 76.963127 331.594818 164.542236 331.627991 133.768692 331.655182 143.095276 331.714722 153.875397 331.837738 67.295532 331.891113 111.118423 331.990479 121.425285 332.040802 67.668793 332.069946 87.972794 332.113403 35.369999 332.149017 32.604374 332.184753 58.666668 332.259033 5.160714 332.314545 3337.236572 332.418365 81.388885 332.459656 51.007355 332.502563 37.23077 332.531952 35.680557 332.575104 59.778847 332.606384 13.533307 332.643829 64.0 332.675385 27.09091 332.711029 16.1875 332.808746 16.009615 332.85965 27.160715 332.929382 54.002453 333.078796 19.75 333.107178 32.089287 333.144257 39.639999 333.178864 19.321428 333.215149 12.0 333.269714 10.666667 333.316803 15.009615 333.345123 7.009615 333.418396 7.009615 333.465515 52.963234 333.539093 15.005953 333.6297 22.28409 333.655243 92.508926 333.703644 8.160714 333.820984 10.006579 333.873352 37.361111 333.996735 11.183824 334.187805 10.471154 334.448517 46.241379 334.956116 9.125 335.424377 60.469154 335.543488 8.2 335.680573 31.25 336.595673 63.015625 338.353455 5.013889 339.607605 19.339285 341.222137 32.761364 342.410034 14.090909 365.17984 11.408334 368.758667 25.226852 368.795288 5.160714 708.592773 45.923912 731.362122 16.799999 END IONS BEGIN IONS PEPMASS=340.167 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV1198433 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(C)c1ccc(NC(=O)COC2=CC(=C(C#N)C(=O)N2C)C)cc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722049 SCANS=54 103.817047 12.102273 104.872726 15.360294 105.033531 96.271736 105.37915 33.210526 105.472023 13.090909 105.502945 42.557693 105.512238 28.142857 105.532768 7.0 105.543495 17.160715 105.568176 12.675 105.614807 28.027779 105.640099 5.025 105.68248 13.375 105.699631 37.674999 105.849701 9.25 105.897659 5.083333 105.915878 23.25 106.038513 98.781593 106.06543 13670.567383 106.107567 399.959991 106.134636 40.388889 106.165031 12.8 106.214966 36.78125 106.242188 50.810001 106.27462 30.28125 106.298988 5.0 106.345627 17.005434 106.363564 32.032143 106.383026 33.445 106.404381 33.408333 106.431999 7.083333 106.458328 24.48077 106.544838 41.125 106.56765 52.96154 106.586639 51.209999 106.613083 12.25 106.683006 24.560184 106.940796 21.666666 107.067589 146.884705 107.098091 9.013889 107.565765 53.484848 107.750145 6.041667 108.132584 17.0 109.669624 12.446428 109.686501 5.160714 112.037041 200.334396 112.067726 11.125 112.266548 10.125 115.69902 13.025 116.0495 246.327209 117.067215 51.113636 119.070175 51.260868 119.085869 442.333344 119.114677 26.408333 119.236786 63.686405 119.687859 33.021225 119.738739 41.734756 120.046562 164.027771 120.076401 26.003788 120.092339 5.041667 120.308517 20.113636 129.043015 126.083336 129.109543 6.75 130.062012 28.685976 131.214142 27.28409 131.414856 35.125 131.925507 14.0 132.079605 35.272728 132.093262 18.075001 132.397644 14.291667 132.6017 10.208333 132.685837 9.075 132.762054 10.007353 132.978378 16.041666 133.087753 414.015625 133.098923 306.237427 133.219391 18.0 133.313126 65.842102 133.337006 26.008333 133.365448 38.224998 133.394821 86.493851 133.441574 80.16346 133.485519 24.125 133.513306 42.190475 133.544693 15.625 133.565536 20.405001 133.581192 26.291666 133.60849 76.521553 133.641342 5.0 133.713776 18.520834 133.759796 9.8 133.840683 21.066177 133.881317 5.125 133.979385 22.306818 134.025177 201.504425 134.060593 44159.355469 134.110275 2002.256226 134.250946 142.918472 134.263336 87.060715 134.311371 53.836365 134.345993 58.892982 134.367142 57.070175 134.408676 131.799316 134.468521 85.28791 134.502106 116.31842 134.516098 60.032566 134.53479 31.78327 134.568344 54.323376 134.593216 47.764034 134.626114 51.666668 134.662781 61.926281 134.682022 23.006578 134.69754 6.083333 134.737534 16.022728 134.797485 144.704163 134.833984 23.102272 134.860992 44.721153 134.950882 29.520834 134.972137 36.640152 134.996094 26.020834 135.06369 1980.321045 135.109222 34.375 135.121902 43.09375 135.150131 60.480633 135.170074 32.020832 135.198303 8.0 135.283264 13.0 135.343979 24.005953 135.396561 19.008333 135.421783 19.200001 135.47757 27.049999 135.500931 36.852272 135.578827 28.583334 135.603134 24.052631 135.662186 30.520834 135.695816 57.297619 135.723297 26.482143 135.749008 24.273649 136.015213 5.125 136.06131 8.166667 136.110367 66.102272 136.264374 11.013889 136.321411 45.920918 136.422729 51.117645 136.602982 11.5625 137.098114 18.01923 137.640427 31.222221 137.652679 5.013889 138.380188 9.03125 139.191727 24.416666 139.460556 7.009615 139.475067 22.049999 146.09549 1042.779907 146.139709 27.942308 146.227478 7.102273 146.252716 28.112499 146.283905 22.148809 146.610565 24.720589 146.843155 12.083333 147.100677 246.800003 147.147232 8.160714 147.276199 15.675 147.350937 57.89352 147.433426 12.164474 147.725616 31.117647 147.99086 13.148809 148.02092 17.041666 148.112061 10782.132812 148.160995 234.054825 148.180618 159.360291 148.209671 52.24662 148.236862 6.0 148.265915 89.422417 148.309814 37.245689 148.330261 38.398586 148.349564 24.5625 148.374756 51.25 148.390823 38.25 148.414825 16.005434 148.435364 26.25 148.452972 11.28125 148.491318 35.458332 148.59729 43.008335 148.643784 25.3125 148.783157 28.75 148.795624 12.666667 148.834763 13.086538 148.936615 31.347221 149.113968 439.550812 149.1577 12.125 149.18721 11.28125 149.246704 6.0 149.352997 43.012501 149.416824 10.142858 149.570465 18.796053 149.642746 10.007353 149.714584 17.164474 149.863632 10.208333 151.323746 11.025 155.877487 7.125 159.102737 52.148811 160.017654 23.907259 162.088257 105.020836 162.419006 10.8 164.074036 9.0 164.108154 11.680555 164.136597 66.85714 164.145721 46.027779 164.256775 17.111111 164.406693 15.5625 164.453812 58.450001 164.496399 32.333332 164.595245 14.041667 164.65921 7.041667 164.738815 70.555557 165.066132 10396.355469 165.121017 270.097595 165.166443 35.557693 165.216843 25.066668 165.278122 56.164474 165.338425 62.367645 165.424423 49.125 165.474594 16.408333 165.489731 11.142858 165.516647 32.003048 165.579575 80.413269 165.619583 48.18409 165.735977 25.004311 165.74942 11.007353 165.771973 18.183823 165.874756 14.142858 165.915192 8.035714 165.938263 72.472061 165.964554 29.107759 166.050201 212.199997 166.06723 242.166672 166.10228 24.570652 166.121521 12.408334 166.166122 44.015625 166.193298 9.017858 166.224365 16.720238 166.35022 15.111111 166.386047 15.0 167.333282 27.240385 168.1763 27.568182 169.421295 14.4 175.127701 41.086269 175.231308 39.0 176.028488 10.375 176.106857 1199.440186 176.33136 36.174999 176.377838 10.471154 176.752609 66.601669 176.766052 20.066177 176.891251 9.284091 177.065002 656.395203 177.114807 863.716248 177.169067 24.657608 177.247437 51.013157 177.269775 35.787163 177.323746 21.5 177.58313 12.892858 178.107681 53.625 197.072693 218.457794 197.132935 8.347222 205.057785 179.181824 213.098175 150.163635 226.449966 39.015625 238.089813 88.599998 239.081696 204.029999 239.112106 155.334671 239.146011 22.045 239.24408 21.009615 241.092667 68.266563 253.132248 176.682434 253.322266 15.148809 253.638443 28.041666 255.146072 165.82045 265.678192 17.654411 267.075531 312.326813 267.126373 22.818182 267.212433 10.102273 267.62973 35.339287 268.087463 29.28409 270.669861 9.240385 281.128143 418.286957 281.198883 38.174999 281.280975 23.291666 283.144989 2304.354004 283.276337 38.041668 283.297699 54.080128 283.326569 30.003204 283.370483 5.625 283.418762 41.142857 283.474762 19.6 283.532471 33.440216 283.595642 27.1 283.648651 19.520834 283.719055 25.680555 283.941833 15.183824 284.011444 60.25 284.111908 22.816668 284.143494 72.106583 284.317383 16.142857 284.632355 11.778846 286.235657 22.375 296.171661 108.458336 296.206543 75.006943 297.176086 146.654419 309.117493 38.929878 312.166626 76.510414 318.378479 39.219593 338.069458 35.53125 338.129547 39.185608 338.168304 15.0 338.193909 23.211206 338.66153 18.918478 339.030426 10.446428 339.743469 29.48077 340.165253 4279.68457 340.238098 82.009613 340.263977 47.112499 340.311371 24.09091 340.327789 21.006578 340.372772 40.0 340.430176 19.183823 340.444397 21.595589 340.488312 13.444445 340.564575 46.541668 340.608521 36.5625 340.706055 32.480263 340.904114 27.321428 340.950623 17.226852 340.970062 40.450001 341.008392 23.446428 341.041779 10.75 341.171753 383.783691 341.216003 48.36842 341.240143 49.14674 341.284119 24.041666 341.332489 28.920454 341.786346 8.017858 342.34082 23.445 895.901489 20.086538 1400.823975 20.471153 END IONS BEGIN IONS PEPMASS=313.099 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV689060 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Clc1ccc(CN2CCN(CC2)C3=NCCN3)cc1Cl INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722050 SCANS=55 109.061111 65.010872 109.08049 13.446428 110.071152 278.220337 110.119766 8.680555 111.077759 126.375 111.530853 12.208333 111.641151 67.006943 111.672371 37.875 111.690468 25.520834 111.715103 13.571428 111.88755 22.004032 111.994843 20.0625 112.087761 8046.706543 112.142296 119.289284 112.158066 71.107452 112.182091 63.028847 112.195969 59.259617 112.233734 37.030407 112.255898 21.204546 112.305222 76.801727 112.325844 48.06649 112.365463 11.666667 112.414406 9.0 112.476997 13.041667 112.516762 7.225 112.588631 16.200001 112.627296 9.225 112.698021 51.612499 112.72966 12.041667 112.875969 8.680555 113.079399 116.073792 113.093536 219.515244 113.20887 23.0625 113.227379 29.140625 113.282921 26.045454 113.364441 21.48077 113.375511 21.036291 124.085693 25.560184 125.09211 65.0 126.100082 202.520065 126.418098 13.225 127.110466 53.285713 127.13578 10.875 128.613358 19.111841 131.072479 77.455811 138.103745 1442.096802 138.155334 34.285713 138.184265 9.017858 138.2332 24.100807 139.107147 445.1745 139.476395 30.016666 140.123322 48.125 152.104996 117.313637 152.150085 7.333333 152.236893 15.360294 152.520462 20.055555 152.84288 50.356014 153.114349 474.125 153.159195 19.5 153.178558 12.0 153.449936 8.011364 154.123688 217.565216 154.154449 17.125 154.494644 31.473684 156.668762 46.285378 158.031616 30.446428 158.104675 16.022728 158.179108 45.027439 158.227188 30.011364 158.314728 20.185606 158.385071 7.025 158.430756 24.75 158.818466 8.017858 158.97699 8017.993652 159.02977 258.084167 159.063583 80.939392 159.101776 54.882355 159.129974 24.100807 159.160507 36.044998 159.216156 24.680555 159.278915 13.571428 159.318939 78.763885 159.420654 28.918478 159.446152 10.240385 159.480667 18.595589 159.499603 22.222826 159.541092 43.367424 159.55658 8.160714 159.599915 7.041667 159.762405 28.375 159.949051 73.375 159.985657 486.99765 160.057343 7.011364 160.132172 8.0 160.514557 11.347222 161.481979 25.148809 172.990173 44.219593 177.321808 10.027778 178.04538 36.038792 184.926224 25.785715 184.993759 557.133057 185.050735 10.375 185.147659 36.656818 185.207245 11.8 185.417831 20.942308 185.630844 16.363636 185.993576 83.930229 200.001282 67.820457 200.980148 12.125 201.464615 17.532894 202.018936 1180.114014 202.065369 34.361111 202.086624 18.208334 202.180984 22.235294 202.666077 12.025 203.022812 49.198528 204.014618 15.2 206.871552 15.008333 208.065552 89.002357 214.01889 27.307692 216.034073 120.102463 216.065384 9.25 216.137131 39.521553 226.152237 45.633335 226.682449 40.016666 226.748856 46.052967 226.822205 34.737244 227.47821 17.025 228.035156 2599.048096 228.09845 41.32143 228.15033 8.160714 228.359726 30.375 228.645615 42.119186 228.739899 20.05921 229.036728 378.664734 229.096817 8.284091 229.187515 21.28409 229.612091 15.2 230.035034 17.568182 235.831589 40.23077 237.347565 37.041668 242.176025 10.5625 243.043945 124.762711 243.236557 13.005953 243.518799 29.021227 243.64949 11.571428 244.041367 1751.034424 244.241318 8.017858 244.290329 10.0 244.405365 25.852272 244.584305 15.208333 244.602402 23.532894 244.658813 23.454546 244.839844 35.130318 245.043015 186.966049 245.352768 69.248528 245.980103 42.333332 268.960419 12.45 270.058228 730.445129 270.144043 10.142858 271.057556 214.519394 271.111298 14.009615 271.248535 24.009615 271.299713 22.05921 271.73642 50.395161 275.812164 35.004032 292.51358 12.892858 296.070801 448.492554 296.135864 21.471153 296.337372 7.5625 298.681702 21.005953 308.591553 40.445652 308.615112 7.009615 310.093811 23.008333 310.980408 17.818182 311.049011 43.802631 311.085114 262.540192 311.180054 78.199997 311.259705 80.05896 311.328735 105.032219 311.355255 134.083328 311.400299 84.18409 311.43927 68.225746 311.474976 95.053574 311.506256 48.284092 311.55545 58.190475 311.580811 41.005001 311.617645 59.916668 311.640045 24.78125 311.776855 17.333334 311.795807 15.5 311.825989 15.13587 311.914825 18.0 311.985687 49.640152 312.059631 56.675674 312.093079 44.142242 312.128296 56.408333 312.168915 35.0625 312.194733 14.1 312.291779 66.677818 312.317719 26.487904 312.360718 14.225 312.415802 18.657608 312.446808 7.0 312.496002 18.226852 312.544495 65.135002 312.645233 7.225 312.677551 25.075001 312.736511 23.13587 312.832245 32.55682 312.868835 18.408333 312.922455 27.035715 313.10022 68803.046875 313.483582 103.720795 313.515503 124.472305 313.568573 53.237179 313.602386 95.498253 313.631714 106.770073 313.686462 73.400963 313.755554 135.87149 313.797699 134.316574 313.82547 89.934265 313.876831 93.657394 313.915009 95.808792 313.950562 54.918896 313.987091 118.850616 314.022339 91.041084 314.049652 64.24984 314.102264 4102.230957 314.225616 60.342026 314.265259 42.612804 314.325165 37.659981 314.369446 57.100807 314.430298 159.520828 314.504974 100.224998 314.577454 108.720001 314.604889 108.201614 314.659241 56.224998 314.739594 75.05896 314.796143 50.894737 314.831238 22.132353 314.877563 42.125 314.905731 74.254906 314.998505 57.11842 315.060455 62.975807 315.092682 54.388889 315.110199 63.006409 315.380554 26.164474 315.405792 15.142858 315.46936 10.920455 315.683685 41.002453 315.702301 10.013889 316.163757 26.125 316.180847 15.125 316.357849 12.360294 316.47348 15.45 316.566101 22.778847 316.778748 15.004311 316.829102 88.619385 317.237457 10.375 318.174805 32.232143 318.266602 14.0 318.310059 32.004032 318.833466 9.035714 318.899994 25.002777 318.95813 25.720238 320.230896 10.208333 320.38913 21.025 325.940247 13.0 326.433624 21.875 326.920807 10.006579 328.589905 8.008333 334.586182 11.45 355.230408 21.560184 358.663666 10.920455 359.784241 28.5 369.508911 27.035715 637.084473 17.041666 990.42688 22.458334 1318.80896 43.945312 END IONS BEGIN IONS PEPMASS=384.022 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV687807 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Oc1ccc(Cl)cc1C(=O)Nc2ccc(c(c2)C(F)(F)F)C(F)(F)F INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722051 SCANS=56 105.06987 104.274353 110.999374 104.695511 126.566185 10.125 126.71067 22.041666 126.993782 597.584045 127.059395 10.208333 127.29422 21.889706 127.959557 17.657608 129.008667 1111.370972 129.055847 51.165985 154.048874 12.022727 154.079102 5.0 154.099167 18.225 154.148209 8.011364 154.170242 37.315788 154.225967 7.05 154.274857 61.416668 154.309113 38.360294 154.325684 76.22715 154.384323 10.05 154.411804 33.471153 154.440826 36.875 154.468124 22.009615 154.496124 16.5 154.532883 43.026161 154.567398 11.013889 154.591263 5.5 154.61972 36.720589 154.67131 38.112499 154.682541 30.454546 154.705856 19.225 154.727554 19.0 154.749176 6.083333 154.770844 41.0 154.818451 11.059211 154.912048 41.805 154.989029 33390.488281 155.144333 114.778847 155.165375 105.956253 155.188385 156.403748 155.227783 137.582626 155.245956 94.336212 155.295273 45.446236 155.316879 42.360569 155.342346 65.685966 155.360764 29.517094 155.385895 65.763885 155.430023 9.916667 155.45195 79.920456 155.49411 32.58559 155.538345 52.097828 155.578018 80.791664 155.589981 62.525177 155.618011 48.604168 155.644241 45.092392 155.667969 42.361168 155.692215 54.635574 155.720322 26.008333 155.746216 11.006579 155.785278 23.487904 155.855103 23.017857 155.869049 28.005953 155.913208 27.654411 155.992661 1143.172485 156.047867 31.595589 156.067551 49.573978 156.103119 19.166666 156.174911 21.125 156.188629 9.45 156.21109 20.027779 156.257217 34.599998 156.334518 30.816668 156.35022 22.148809 156.4823 12.041667 156.523346 19.113636 156.55542 14.889706 156.630615 21.025 156.68544 26.049999 156.789978 21.005434 156.946289 13.284091 157.034027 9.166667 157.084488 35.76923 157.12178 15.041667 157.251541 9.556818 157.369904 24.03409 157.540009 9.0625 158.143341 10.006579 158.22113 8.0 158.327148 5.0 159.594818 19.13587 161.043365 636.111145 161.085403 62.474056 161.490021 17.208334 162.18074 24.072674 162.658401 6.125 165.091385 20.225 170.850418 44.81818 170.885223 6.083333 178.030106 29.111111 178.05513 9.008333 193.00592 73.336113 193.078842 5.013889 208.007172 110.027657 208.045624 8.008333 208.926407 14.889706 208.97583 10.0625 209.527817 26.265625 210.033234 3037.069092 210.109924 33.482143 210.147369 9.008333 210.209595 36.125 210.238708 15.025 210.278519 16.007353 210.414749 14.204545 210.488037 27.889706 210.591415 26.181818 210.784195 21.242647 210.843918 32.132355 210.944382 17.694445 211.037231 214.59314 211.096588 13.225 211.415161 9.03125 213.011307 144.537796 215.968903 8.013889 228.024521 500.396118 228.075928 14.025 228.09845 7.333333 228.380142 7.0 228.595749 5.0 228.9617 48.148811 229.074677 21.003204 229.143127 23.25 229.533005 22.222221 229.580444 7.0 230.039124 4612.882812 230.099594 109.734756 230.171082 12.5 230.190536 20.347221 230.225433 47.675926 230.240494 67.476692 230.288879 32.5 230.354691 47.191177 230.403519 20.003571 230.472183 13.322369 230.495453 19.163462 230.557358 42.938831 230.576614 31.444445 230.670776 7.5625 230.731094 66.014999 230.806152 17.28409 231.041229 188.052628 231.10318 8.25 231.244003 18.164474 232.161133 16.0 233.636841 14.889706 254.236221 16.440218 254.396286 28.844999 254.519211 36.157051 255.435867 22.006578 256.017487 1381.471191 256.10907 16.041666 256.343811 13.284091 256.461029 27.625 256.539642 35.005951 257.021637 47.680557 257.208313 6.125 257.259918 7.041667 297.013 52.680557 307.19397 103.640152 320.217224 41.639999 364.016968 24.173077 366.009491 320.152435 366.084259 5.0 366.674561 24.125 366.770203 7.0 367.023468 45.045456 367.283356 38.034092 367.303253 29.022728 381.468201 22.333334 381.513641 21.020834 381.581604 32.002117 381.602234 26.816668 381.622375 17.173077 381.760071 48.666668 381.782288 33.025002 381.853485 20.005953 381.996887 49.598682 382.137085 18.361111 382.261505 38.041668 382.325104 11.875 382.351624 21.200001 382.397125 21.75 382.472382 16.0 382.547241 35.639999 382.582001 21.291666 382.668854 9.45 382.758209 40.026161 382.839905 17.204546 382.899017 20.480263 383.014221 17.657608 383.166901 12.5 383.233856 24.020834 383.473267 68.8125 383.602692 25.473684 383.850647 14.285714 383.942169 92.240669 384.022552 21308.982422 384.103699 464.059204 384.210571 66.427887 384.291901 96.143875 384.334808 81.478058 384.394257 165.5 384.497406 42.907257 384.569397 91.384094 384.630524 106.18409 384.700531 38.175926 384.747803 90.355553 384.824738 59.720238 384.889801 73.734756 384.939911 18.75 384.987518 65.900002 385.025665 1679.904175 385.118164 34.657608 385.163635 77.49128 385.221954 31.480263 385.357513 102.161766 385.423584 22.183823 385.46524 30.603571 385.511719 27.111111 385.638977 29.605 385.962677 18.083334 386.839294 22.458334 386.908936 6.125 386.945374 35.75 386.978424 20.892857 387.088043 19.05921 387.154114 5.0 387.412048 10.225 388.058624 29.132353 389.498993 9.375 389.642761 6.025 390.123169 16.595589 390.40567 27.016666 396.471405 6.125 398.906616 10.0 405.740692 5.0625 424.241913 35.009258 1086.798706 5.0 1311.966309 9.075 1424.498535 31.901316 END IONS BEGIN IONS PEPMASS=385.249 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV008439 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COc1ccc(CN2CCOc3ccc(cc3C2)C(C)(O)CN(C)C)cc1C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722052 SCANS=57 102.089355 318.003387 102.123779 17.09091 102.317238 41.165985 102.339073 16.0 105.884491 29.326612 107.080704 157.493088 107.108826 11.125 108.083496 90.289948 108.09761 37.094696 117.068382 48.454544 119.044586 41.34375 119.432472 12.375 132.075241 130.007141 132.831451 29.289286 133.063782 197.445129 133.114532 10.0 133.630829 24.0 134.33107 33.640152 134.371872 28.045 134.404114 28.15 134.42511 22.125 134.448837 74.557098 134.463821 38.102272 134.491348 36.048912 134.50943 87.199997 134.528275 131.920456 134.589737 22.333334 134.610413 42.440475 134.626053 40.173912 134.662415 49.03125 134.694672 35.778847 134.790161 12.680555 134.81987 17.11574 134.912811 13.148809 135.024246 24.53125 135.046219 13.053572 135.077988 32583.939453 135.12854 1346.045532 135.156876 370.337524 135.20726 108.473686 135.258377 121.6875 135.278763 66.015625 135.308899 84.757576 135.334106 46.244999 135.368378 77.285713 135.388474 69.592102 135.419037 134.654709 135.444946 84.889282 135.47261 71.690002 135.488693 62.942307 135.553024 113.945312 135.587662 18.471153 135.620331 25.4 135.629074 32.599998 135.649277 31.0 135.681854 25.560184 135.710052 16.0 135.73439 33.387821 135.79361 15.680555 135.827621 14.4 135.860046 20.006578 135.872223 21.083334 135.990372 13.284091 136.080704 1160.204102 136.127625 49.27174 136.159912 8.025 136.274002 24.0 136.290298 30.038794 136.557755 43.183823 136.591034 15.4 136.628708 17.125 136.679825 66.431122 136.86882 9.8 137.206009 21.125 137.46637 13.321428 144.266876 11.208333 145.061096 83.975807 145.619781 37.002453 146.092422 153.986298 146.128204 14.007353 149.090942 59.675926 153.054901 46.025002 156.078293 98.166664 158.148758 12.28125 159.101349 97.310349 161.079773 124.349136 161.396332 11.0625 162.089798 146.420135 162.322586 10.125 164.182907 24.020834 171.074631 71.097893 172.190948 29.028847 173.092834 55.236702 173.114059 277.533752 174.083282 138.919022 174.190643 8.125 175.096252 448.695557 175.355377 10.321428 175.396805 26.006578 175.821243 10.471154 176.104736 505.921173 176.157944 27.0 176.379761 11.013889 176.407379 9.142858 177.113754 46.375 186.10968 83.65097 186.344315 15.13587 187.090698 30.625 187.118683 255.411758 187.25238 9.2 188.101868 148.140625 189.056412 9.0 189.114487 139.431122 189.160431 38.666668 189.173096 16.75 189.238235 18.375 190.120743 920.304199 190.211029 15.03125 190.226944 13.25 190.275345 11.142858 190.456055 25.560184 190.629623 9.160714 190.757217 31.321428 190.835449 49.698277 191.125931 135.414261 192.10144 22.0 192.708893 53.259617 199.11586 53.445 199.417236 26.0 199.692459 20.004999 200.102005 143.097656 200.164719 14.0 201.131851 92.971535 201.342834 8.009615 203.114838 641.093018 203.146332 129.03334 204.121628 493.444702 204.50473 25.049999 205.140686 80.470589 212.987473 39.875 214.959106 43.964287 215.148849 54.125 215.17804 9.0 216.046494 29.089285 216.12439 104.413239 216.189697 8.0 217.132141 145.100006 217.158539 21.595589 217.987701 40.400002 218.11145 97.26651 218.140121 101.688889 218.189316 8.011364 219.147034 84.571205 219.326981 19.266304 219.67131 8.083333 231.144516 344.504181 232.131271 19.568182 232.154037 184.181824 232.784561 24.844999 233.162079 327.187012 233.320358 24.003788 233.602798 45.061275 233.649963 30.289286 233.883774 16.532894 234.102158 48.003048 234.165115 244.706451 234.230011 20.1 249.639771 39.00338 253.037354 18.03409 282.142517 60.05682 297.160919 77.222565 309.190735 26.480263 322.17453 184.0 323.208252 245.177856 324.162109 12.035714 324.469116 23.640152 349.723785 34.185608 350.538513 30.125 351.207397 54.08654 351.454071 19.560184 352.211578 1020.718384 352.284302 18.25 352.352509 22.242647 352.367798 13.041667 352.47879 27.13032 352.755951 25.520834 353.213135 237.038498 353.348053 9.011364 353.701294 10.03125 353.792908 62.085106 360.467194 25.556034 361.372131 15.796053 361.817413 16.53125 361.874451 12.005435 362.463715 22.020834 363.119843 20.25 363.384979 16.071428 363.590698 16.183823 363.928986 9.0 364.810486 58.976353 364.888458 74.786766 364.936554 95.344513 364.980408 73.578949 365.071655 160.035919 365.100464 169.005005 365.134277 91.555557 365.199371 64.489868 365.240143 85.63372 365.269989 214.967896 365.372711 51.076218 365.441864 44.875 365.477448 64.339287 365.506958 36.375 365.552948 60.786766 365.573059 104.629761 365.641327 19.480263 365.709412 51.375 365.726715 63.515625 365.757111 45.671295 365.795258 30.208334 365.825195 52.089287 365.897736 63.574326 365.934235 55.400002 366.015778 42.42857 366.099731 74.844299 366.136444 101.33197 366.216797 46.644737 366.293701 31.595589 366.340698 14.045 366.375519 14.13587 366.401611 34.090908 366.555328 45.0 366.59668 77.075584 366.746368 19.666666 366.782196 30.681452 366.851807 18.0 366.901764 21.005434 367.0513 29.148809 367.092102 33.76923 367.109192 21.625 367.17807 149.032257 367.236633 77447.210938 367.318146 4357.685547 367.745453 347.959717 367.791992 184.195984 367.854645 115.373199 367.890503 62.524857 367.941315 136.849365 367.97699 119.978584 368.026489 112.215607 368.086121 101.107674 368.239685 9917.112305 368.320129 289.917603 368.371155 216.732407 368.473022 30.263081 368.505219 59.178867 368.532013 45.665215 368.653992 77.159401 368.708832 62.239853 368.750549 34.007309 368.792725 74.922951 368.84494 77.81382 368.872772 53.653511 368.922852 49.278126 368.944672 54.759529 368.97876 62.662998 369.030762 50.246952 369.110901 10.920455 369.178375 59.441177 369.212616 90.5 369.237854 52.002552 369.291534 31.083334 369.332001 38.0 369.391235 9.142858 369.504883 110.178574 369.565552 16.076923 369.669952 23.5625 369.729828 27.163462 369.761902 10.009615 369.792999 15.4 369.846832 36.125 369.98526 23.454546 370.020508 14.009615 370.050293 25.642857 370.167938 18.4 370.415436 9.0 370.4422 9.0 370.498749 31.272728 370.537903 35.367424 370.810181 27.204546 371.494232 45.272728 371.739044 44.75 372.156433 26.339285 372.42688 12.086538 372.767303 18.450001 379.40802 14.0 385.243591 923.69696 385.329956 15.4 385.388123 28.245001 385.41568 23.25 385.477814 15.166667 385.6185 29.6875 385.767548 12.75 386.246063 87.134438 386.755737 55.080357 386.883057 13.680555 387.00885 27.976351 389.807556 18.225 404.507782 16.5 426.497131 21.75 436.568024 21.13587 447.797577 34.351746 1200.409424 56.440475 1293.011841 19.022728 END IONS BEGIN IONS PEPMASS=423.221 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV689061 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC1=C(F)C=CC=C1CN2CCCC(CC3=NC(C4=CC=C(NC(C)=O)C=C4)=NO3)C2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722053 SCANS=58 101.039635 95.183693 102.04821 210.338882 103.054543 2979.556152 103.095291 99.102562 103.12722 42.052631 103.179909 49.625 103.966324 34.012501 106.063293 167.692627 108.080788 774.816528 109.064095 266.917175 109.079399 101.058823 111.093681 346.031372 114.089912 90.987679 120.493057 94.009781 122.019775 74.889999 122.058914 233.314133 122.167198 30.721153 122.186668 31.1875 122.32946 57.44643 122.384689 273.477081 122.437675 158.82692 122.462074 196.072586 122.510689 288.136353 122.553757 322.16507 122.580635 211.333328 122.614494 145.189362 122.632591 186.776413 122.659622 126.007355 122.689903 68.449997 122.70533 70.570946 122.73336 115.199997 122.752518 116.2192 122.783707 48.347221 122.821442 98.202271 122.872322 100.889709 122.886017 56.174999 122.911987 61.612904 122.953056 101.400002 123.061157 284539.09375 123.409813 206.27919 123.4617 296.45874 123.494469 342.402618 123.558067 317.694244 123.602272 259.95108 123.637825 206.510818 123.660851 99.007141 123.685677 72.060295 123.738121 59.186081 123.766106 82.441887 123.808601 102.188919 123.836082 77.357597 123.857834 60.551888 123.896072 105.922043 123.914215 72.847443 123.939514 143.812332 123.979424 50.878529 124.00296 29.008772 124.034866 74.905418 124.070114 13546.507812 124.176979 101.669266 124.21727 141.785248 124.279099 96.006027 124.297371 81.789474 124.334091 62.965351 124.357368 51.286358 124.387154 76.210526 124.403168 46.434212 124.437073 75.348175 124.450829 76.507202 124.474373 61.779778 124.502686 69.435799 124.534569 60.248905 124.600235 34.570347 124.62265 60.236427 124.650948 70.160904 124.689102 37.563499 124.719521 47.125 124.780472 43.945038 124.799942 43.820454 125.067078 30.674999 125.079475 87.810974 125.106369 372.138458 125.177193 32.880436 125.326057 79.111839 125.337677 50.645 125.422806 147.004028 125.455605 72.654068 125.489586 57.029411 125.524376 150.199997 125.561798 43.33654 125.588196 88.669121 125.615685 112.111366 125.630898 51.041668 125.664536 57.013889 125.690636 63.920456 125.741905 105.333336 125.853699 58.612499 125.863197 33.017857 125.912781 48.72794 125.937881 89.695656 125.999168 33.694443 126.027153 30.020834 126.091835 45766.144531 126.138176 1888.169922 126.245712 116.903305 126.312515 232.047623 126.335625 79.471672 126.382607 150.71962 126.395569 169.719528 126.441269 129.236877 126.452324 133.04126 126.479111 136.443069 126.512268 59.843143 126.532372 110.047333 126.566383 86.747551 126.587418 89.19519 126.616768 30.655012 126.644516 112.592216 126.708199 68.71627 126.755058 48.066666 126.811363 56.662735 126.825523 71.074997 126.931 38.040092 127.034752 46.138512 127.093628 1532.245361 127.139534 34.160713 127.308022 33.164474 127.409981 43.5 127.53093 49.960106 127.554985 40.191036 127.582581 30.976351 129.246368 46.285713 134.070068 151.625 135.053482 125.033333 137.041534 67.026161 137.057144 29.520834 138.071808 200.003326 138.091354 118.028572 139.084717 122.569031 146.069168 80.814514 148.078171 120.444618 148.643555 30.111111 150.079102 562.412903 151.078033 120.238861 158.06723 82.001663 162.054016 243.699265 162.523773 36.455647 163.086136 43.289288 163.336075 57.132248 167.101212 132.469452 173.070724 120.120766 173.447128 29.045 175.073654 120.214287 175.39061 39.086956 175.628708 39.016666 176.082382 2390.882812 176.150513 30.083334 176.184052 37.020832 176.529282 49.714287 176.821091 47.30682 177.062363 31.260416 177.083084 46.138512 178.096741 148.035919 188.081924 78.56144 190.101196 110.554108 204.218842 88.454544 206.08847 32.111111 206.131485 68.012497 212.085388 137.657898 215.074066 78.041664 216.077621 61.889286 216.114609 50.532894 218.134018 864.962463 218.333832 35.408333 219.133926 102.044121 220.148468 71.791664 220.325256 59.028572 220.459747 77.692619 222.068695 39.532608 224.112259 49.889999 227.105042 96.901314 228.114761 114.723404 229.120544 617.404114 229.26506 36.75 229.475815 36.076218 230.089066 83.795105 230.132492 574.333618 230.875961 32.347221 231.091034 237.014267 231.12558 116.432434 232.123703 66.090912 235.160019 130.446426 237.096939 39.929878 237.321732 88.432892 239.096191 170.560486 240.112076 196.753433 241.118179 102.763885 242.093475 438.19278 242.130249 241.705887 242.159393 119.89286 242.843811 47.339287 243.095367 29.058962 244.109833 541.609497 244.421249 51.757812 245.109894 76.005951 245.177322 34.011364 246.127472 351.016907 246.350433 42.680557 246.604431 46.0625 246.650375 40.173912 246.718872 110.032143 246.739716 119.125 246.808228 130.762192 246.831268 85.10714 246.87059 127.280304 246.892136 142.001663 246.975906 79.68145 247.005829 62.001865 247.130356 139.491379 247.160385 856.580383 247.263306 48.107758 247.296234 47.160713 247.323212 30.333334 247.350388 49.240383 247.42247 29.125 247.443481 73.128166 247.535248 101.11364 247.584778 134.840912 247.638443 66.557693 247.784424 66.444672 247.810608 98.166206 248.014694 78.6129 248.043442 104.053574 248.145676 76897.453125 248.213654 4053.012695 248.54158 320.461761 248.608704 125.993347 248.642868 130.332428 248.669937 109.71962 248.696381 132.648087 248.734436 201.15303 248.7771 126.092827 248.801788 123.015572 248.838791 78.14286 248.877945 93.722107 248.900925 147.374023 248.91687 85.875 248.96875 65.939796 249.007538 53.070381 249.033524 35.610294 249.148697 6033.055664 249.216293 183.956818 249.255966 80.897522 249.285187 92.927269 249.305695 51.519482 249.393005 49.44643 249.409454 42.961956 249.448166 52.561047 249.474533 30.361111 249.5 84.226669 249.521698 41.398148 249.587555 49.013889 249.613922 68.839363 249.632584 82.548866 249.6931 78.775642 250.231705 35.191177 250.296127 31.918478 253.477646 36.130318 254.131622 101.820457 255.097229 176.699997 255.130875 123.315788 256.079315 45.375 256.127197 279.881622 256.393951 47.189392 256.427032 55.685974 257.114136 154.227158 257.141907 233.163467 258.146484 341.934204 258.213226 35.047619 259.108734 50.653225 259.124176 32.208332 263.154144 389.242737 266.13028 44.555557 267.160461 32.322369 270.126587 306.930939 270.561493 41.551472 271.121979 271.201202 271.154846 229.983932 271.397583 33.284092 271.586761 41.275002 272.137543 207.123596 273.134491 60.208332 274.149689 90.025002 276.361145 41.458332 281.108826 114.966103 282.121674 43.200001 282.149506 99.131577 283.126953 122.13636 283.154388 96.662735 284.140076 2288.235107 284.223145 37.157051 284.27417 55.599998 284.468079 34.57143 284.528656 33.177631 284.869995 37.209999 285.119995 108.48761 285.141174 103.85714 286.145111 30.219595 296.261749 30.245689 296.490265 40.320122 296.944366 31.375 297.564667 71.125 298.136353 1158.839966 298.270966 30.291666 299.151428 3211.202393 299.225433 95.533333 299.298676 42.391304 299.364349 45.640152 299.389435 52.284092 299.522705 37.56818 299.560303 55.173782 299.616882 50.666668 299.83316 30.595589 300.157959 2648.636719 300.235809 76.889282 300.274445 29.004032 300.462524 50.565216 300.661346 43.45153 301.166016 1129.97168 302.171051 92.310349 313.165375 448.329468 341.040924 30.449469 353.204987 70.041664 355.41333 46.515244 363.194824 41.160713 364.142365 128.846649 365.14743 41.06649 378.196686 70.074997 378.577545 65.240082 378.842865 32.680557 381.209015 2751.099365 381.317627 33.347221 381.483582 42.308823 381.575897 50.421051 381.616669 33.034092 381.679535 37.8125 381.759277 38.450001 381.797424 54.720238 382.211975 260.362946 382.548309 37.003204 383.546478 60.208332 385.773682 50.371212 391.226044 87.274353 396.401978 38.291668 405.205383 339.455658 405.271362 94.0 406.198029 415.182037 416.303314 52.520832 417.590668 31.083334 418.444366 35.102272 418.83606 36.406914 420.368073 59.040585 420.459656 74.409088 420.510956 164.045288 420.575562 280.008606 420.607574 221.686401 420.655945 154.680557 420.740509 227.183701 420.80957 199.737701 420.839417 206.533081 420.882141 104.231483 420.934235 146.769226 420.961426 147.289948 421.029266 155.40625 421.059357 87.656815 421.111328 63.273647 421.160492 77.014709 421.2034 82.171608 421.295898 40.260418 421.341705 37.242645 421.43988 58.347221 421.501129 40.450001 421.550873 151.001755 421.660004 114.25 421.708832 203.171875 421.789307 43.347221 421.827881 40.280174 421.853821 100.617989 421.8974 56.289288 421.953552 60.148148 422.001221 54.555557 422.026093 48.363636 422.161896 32.232143 422.220093 78.578575 422.249359 71.228775 422.313446 59.160713 422.383789 29.225 422.466827 31.086538 422.504211 48.083332 422.568054 68.323273 422.654236 29.066177 422.713776 34.693966 422.803925 51.002659 422.917267 44.583332 422.998291 39.666668 423.124176 67.16346 423.220886 178607.953125 423.917999 448.117645 424.017731 189.273163 424.111572 158.323975 424.222595 21162.478516 424.386902 200.53215 424.415283 37.125 424.464539 66.676552 424.512451 62.60857 424.592041 119.197067 424.638031 90.291229 424.700287 68.26075 424.763275 121.174149 424.807739 75.997078 424.863281 70.407738 424.94458 89.754349 424.970123 31.731014 425.008881 34.988041 425.05954 58.800285 425.089142 57.563381 425.171173 137.219879 425.19751 169.17746 425.276611 78.179581 425.320251 197.787811 425.36676 53.74762 425.390778 46.469444 425.46759 63.025002 425.531769 33.363636 425.577118 62.004311 425.650696 45.969826 425.693695 67.603569 425.884369 105.011841 425.958679 75.236763 426.062653 46.900002 426.101074 29.185606 426.122589 31.612499 426.179504 45.960106 426.226685 66.00219 426.253265 57.224998 426.288452 66.247948 426.345215 38.49128 426.456604 45.75 426.549164 33.57143 426.814026 51.223213 427.552979 36.737244 427.638641 30.266304 427.841736 33.529411 428.107147 34.880436 428.359375 43.041668 429.050568 50.419777 429.348328 43.44643 430.789307 45.490002 454.54303 42.387821 1017.542175 35.68145 1518.720825 53.917255 END IONS BEGIN IONS PEPMASS=444.269 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688124 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CCc1ccc(cc1)S(=O)(=O)Nc2cc(CN3CCN(CCC(C)C)CC3)ccc2C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722054 SCANS=59 100.09613 800.911133 100.112679 2094.741455 100.168121 47.0 101.113663 124.818939 102.677444 45.454544 103.055466 564.698425 105.069633 5386.008789 105.137726 53.402779 105.323219 72.236702 105.556221 58.5 106.068703 491.005005 107.048203 129.128052 110.094475 62.633774 112.106735 274.467468 113.119232 253.666672 114.127693 1965.413208 114.170448 56.049419 114.549568 45.512501 115.134804 96.625 117.607384 47.201614 118.065361 1621.095337 118.128624 40.09 118.298973 45.125 119.040161 131.015381 119.07309 8772.116211 119.11956 234.017303 119.191544 49.76923 119.236038 67.320312 119.287048 45.339287 119.414078 54.063774 119.70343 39.888889 120.080688 2283.654541 120.144753 45.939655 120.315758 48.728447 121.06324 73.979729 121.088646 1989.89978 121.480186 63.653225 122.08889 85.408333 126.127815 719.447998 126.370079 38.605 128.143799 1117.1427 133.073227 116.629761 133.099472 127.85965 134.06015 2098.12793 134.124649 44.160713 134.475204 43.778847 135.067627 244.569 135.091476 382.66864 136.034668 114.938889 136.077087 150.088882 141.14035 454.075195 145.089111 165.219208 145.194321 46.314102 145.230423 61.462837 146.095108 235.899261 147.093277 285.913605 148.098465 2864.981201 148.518723 58.764706 149.103668 231.827179 150.11496 43.009998 151.020111 170.344467 153.035233 572.983582 153.066269 141.030304 153.137772 69.32692 154.077011 107.504463 154.261032 45.157051 154.332809 113.787041 154.383194 56.025002 154.432144 126.555557 154.465286 106.851418 154.492249 45.76923 154.588318 37.347221 154.611206 39.5 154.651886 59.520832 154.743134 48.265625 154.832886 45.066666 154.9245 47.969261 154.991302 43.28125 155.026855 38.100609 155.1548 51901.28125 155.346558 208.453384 155.37587 88.1875 155.440948 104.237183 155.496262 82.259972 155.519852 142.213013 155.539993 110.16346 155.585968 138.0 155.631226 51.360687 155.659805 61.428619 155.678452 73.015381 155.706741 62.793758 155.721786 40.76511 155.75499 49.089424 155.765625 151.33696 155.859299 37.25 155.978088 39.016666 156.116058 62.09 156.159439 3177.48999 156.233597 60.38409 156.293716 55.041668 156.320587 42.859695 156.380478 85.370613 156.412704 64.654411 156.456375 46.08654 156.524887 55.969826 156.556473 42.81818 156.917679 53.662235 157.169754 7256.807129 157.304764 52.0 157.787476 39.654411 158.171829 289.507812 159.034744 63.526638 160.100113 759.584229 161.104492 343.720581 162.048187 60.267406 162.115829 56.583332 163.04335 84.236763 166.029449 156.950653 167.071198 176.862671 167.152512 46.679054 167.707962 43.275002 169.031555 1547.036865 169.171768 270.011627 174.613525 185.898148 175.123642 365.392578 177.121552 106.565216 178.07753 201.125 180.080002 129.492538 181.904739 53.207142 182.093445 100.163292 182.111969 63.284092 183.114334 49.288265 184.123734 107.064476 189.138397 117.01786 190.133423 238.134949 194.096573 1237.535034 195.10408 1722.271973 195.163498 41.026161 195.371643 89.851418 196.108917 443.379211 197.130386 392.480255 207.11734 546.281067 208.112152 440.49411 208.578369 41.408333 209.11937 1045.875 210.121078 197.504501 212.852753 38.224998 217.042419 52.166668 217.0625 56.026161 217.596085 43.523552 218.165619 2532.14209 219.170914 93.391304 222.129852 241.429764 222.722046 39.384617 222.757187 73.17308 222.786148 70.219597 222.821564 79.028847 222.851379 69.002357 222.874237 178.266663 222.933823 136.764709 222.963821 154.837692 223.012787 195.03511 223.049515 122.166664 223.10849 114.80278 223.142548 84.008064 223.16185 58.439999 223.199295 60.190475 223.296661 64.036018 223.342285 64.720238 223.416245 53.785713 223.454086 58.889706 223.65596 79.070206 223.691422 90.009613 223.75679 60.148811 223.896927 40.0 223.935791 90.472061 223.982742 67.886627 224.020721 79.245689 224.065903 105.36364 224.144318 120235.289062 224.634064 121.011497 224.665314 75.888885 224.69162 145.901001 224.737167 104.226189 224.766479 104.81057 224.81163 175.000137 224.839462 190.681671 224.877548 85.931816 224.924911 93.548378 224.963928 132.784592 224.986389 60.005001 225.04776 118.728897 225.094955 102.385635 225.147018 9576.662109 225.248978 109.333336 225.279221 50.967171 225.333801 84.633636 225.367157 111.426888 225.385254 87.719337 225.438217 60.298611 225.476791 47.807693 225.534042 52.058823 225.553253 138.562012 225.576431 51.871876 225.614914 84.379913 225.652374 120.336937 225.676117 69.135872 225.783966 63.136112 225.883377 75.695511 226.27887 49.450001 226.292755 44.01907 232.175522 54.347221 232.606461 43.449467 237.107224 158.992767 240.143677 88.01844 242.057083 119.629631 245.913101 88.0 252.079529 102.025002 274.220581 59.645161 274.973755 43.80645 275.236664 1245.006104 285.401581 47.782406 286.404877 43.142857 286.462128 38.002907 287.818481 49.02206 288.10611 23235.125 288.175873 688.454407 288.224121 162.53125 288.259705 176.784637 288.311676 77.284088 288.342346 65.47406 288.375244 73.778847 288.392548 94.439186 288.450775 141.191177 288.482513 123.920456 288.52005 177.917252 288.598236 63.030407 288.657501 110.015877 288.700867 39.244999 288.73288 48.002777 288.772614 55.793606 288.789215 58.120762 288.817932 40.125 288.910431 47.017307 288.945068 58.722221 289.012482 38.030407 289.052917 38.297619 289.110504 2148.289551 289.212738 65.002121 289.358887 65.480766 289.456696 82.002274 289.691895 42.0 289.709381 47.573978 316.765869 48.10041 317.002167 142.443787 331.147339 341.236359 332.15686 37.976353 345.161621 139.444855 346.162018 110.18367 357.16214 102.447289 359.176086 123.088997 371.680817 44.125 374.190338 329.55127 375.187622 114.047104 435.059143 37.633774 437.600128 43.892857 438.815887 39.961956 441.266541 57.165699 441.29892 116.934319 441.332581 110.120766 441.469208 406.151978 441.536163 371.506836 441.572266 430.917358 441.652039 349.157043 441.706482 385.692322 441.7435 338.288147 441.786316 298.25 441.853027 325.197052 441.943512 206.481674 442.0271 171.625 442.04953 170.710785 442.093323 247.225006 442.140594 161.005432 442.189117 157.090912 442.254333 313.862061 442.283142 190.951279 442.407166 250.274384 442.475586 174.285721 442.574493 317.000793 442.683594 141.432693 442.743958 197.555923 442.791321 156.801468 442.852173 64.165543 442.894562 108.083336 442.953064 77.06649 442.980499 122.570312 443.040619 67.30867 443.114899 69.002449 443.202209 113.239998 443.255432 64.816666 443.304016 104.457146 443.377747 57.084461 443.435913 83.349136 443.495514 82.333336 443.528351 132.061569 443.632812 70.612503 443.664154 94.0 443.779236 74.010414 443.800995 83.917252 443.875092 45.322369 443.928314 50.012501 444.003845 69.224998 444.062927 47.113636 444.111176 166.592148 444.269989 375320.8125 444.359131 27398.011719 444.992065 448.682678 445.032806 300.08313 445.093689 57.750717 445.146484 208.984695 445.19397 90.28611 445.273163 42814.496094 445.558136 124.642807 445.660309 144.332474 445.708313 52.490505 445.770966 150.233353 445.838501 210.520157 445.933167 186.898148 445.992584 130.172623 446.024231 117.415657 446.103973 146.958374 446.181519 96.348412 446.259674 76.341843 446.28717 78.565308 446.311584 74.550476 446.383942 118.640854 446.459503 150.847855 446.490967 108.743057 446.566315 150.93634 446.629944 75.048912 446.713867 52.521553 446.742584 51.796051 446.821808 51.86607 446.864105 45.426872 446.987396 94.490601 447.043915 82.218376 447.070129 100.041298 447.107391 117.0 447.208405 50.955681 447.287292 68.521736 447.344086 90.013885 447.401764 94.739235 447.467957 102.010002 447.601257 46.100758 447.637512 39.450001 447.681183 67.2192 447.802887 57.113491 447.878845 47.084461 448.112915 38.496273 448.421631 51.875 448.56012 92.591835 448.812439 49.400002 449.014893 37.003204 449.13382 52.200001 449.206696 58.120098 449.258209 43.290321 449.332062 97.236115 449.829163 38.136112 450.056152 47.57143 450.562134 39.55682 452.317261 48.491379 455.45163 50.23148 457.071594 38.695652 461.669281 58.041668 487.883484 38.06649 1079.459961 43.010418 END IONS BEGIN IONS PEPMASS=352.178 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV689709 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=O=C(N1CC(C2=CC(NC)=CC(C)=N2)OCC1)C3=NNC4=C3C=CC=C4 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722055 SCANS=60 105.06913 275.699188 105.093315 35.005001 106.066704 200.773514 106.094208 25.027779 107.072182 246.529007 108.080544 83.322365 117.044937 285.675385 117.248924 36.190475 119.061607 433.098297 121.0746 133.207642 122.082733 485.003235 122.516624 37.367645 122.536034 29.01087 123.090858 321.893463 131.438065 35.297619 132.921753 24.520834 134.081894 159.991928 134.770111 26.782408 135.065475 25.1875 135.091507 3479.351562 135.167053 40.0 135.421402 40.909092 135.436691 29.052631 135.481812 38.094696 135.598877 61.183441 135.692093 47.040092 135.723053 65.307205 135.813477 31.174999 136.099594 2449.870605 136.147705 46.91848 136.305817 69.333336 136.342789 57.900864 136.410141 26.002907 136.552383 35.778847 136.601181 31.028847 136.61734 52.09 136.637772 36.09 136.715057 29.321808 136.759552 30.307692 136.845261 27.004032 137.081345 51.08654 137.107239 15288.931641 137.155609 491.960175 137.204193 87.185608 137.232986 62.920456 137.260574 28.053572 137.275589 25.066177 137.32254 39.224998 137.351578 113.756248 137.368073 59.0 137.387085 32.0 137.411652 44.723213 137.440094 44.125 137.460846 79.493904 137.525848 61.103813 137.551437 32.541668 137.676788 35.387821 138.109955 1127.634644 138.158844 37.450001 138.191589 27.041666 138.5681 36.03846 142.376358 64.485291 143.205612 26.265625 143.339447 62.979729 143.388885 34.05357 143.621017 48.315788 143.963196 34.56818 144.055115 5584.460938 144.13562 55.135868 144.172852 29.211206 144.207031 29.568182 144.327362 49.005001 144.465027 58.157051 144.557434 38.010868 144.703873 34.336113 144.745621 47.414215 144.847702 36.595589 144.94281 28.266304 145.001328 192.035919 145.03923 18096.625 145.10672 246.232697 145.158096 53.793606 145.173035 36.5 145.189819 34.004311 145.222702 42.173077 145.237381 108.375 145.26532 70.387817 145.279022 56.125 145.340332 48.0 145.371994 34.157051 145.406876 78.199997 145.494888 33.625 145.523743 49.587265 145.538132 73.35601 145.621262 27.086538 145.773041 28.19758 146.04071 916.272278 146.075821 34.307693 146.197357 30.005953 146.496323 33.570946 146.648026 39.308674 147.091904 518.50946 147.617599 36.117645 147.733215 26.265625 147.758255 33.190475 149.10643 2708.634766 149.15802 47.5 149.264114 46.675926 149.357422 82.400002 149.524796 54.370369 150.112701 347.979645 151.086182 646.700562 153.802139 27.657608 154.846222 46.224998 158.070084 190.597687 159.825302 98.28167 161.104111 59.840908 162.112335 299.780975 162.729385 47.482143 163.085983 2826.948242 163.120941 542.847046 163.175079 46.681602 163.211319 26.285715 163.363022 44.0 163.430267 30.520834 163.526169 40.662235 163.628799 33.470589 164.089508 174.094803 164.117233 1144.521118 164.171616 61.002274 164.193695 85.135872 164.229202 42.03125 164.263229 91.493851 164.286163 53.55682 164.299866 42.165321 164.327408 39.5 164.479477 52.551723 164.498413 47.136364 164.587524 27.694445 164.657303 31.4 165.102264 23655.75 165.155914 759.310669 165.186218 164.100403 165.205139 83.112503 165.228653 89.125 165.281204 87.026161 165.319275 115.735001 165.358215 116.375 165.402191 72.25 165.443558 94.788933 165.466995 77.003571 165.499268 42.765625 165.525009 77.005554 165.538467 59.016792 165.558304 33.778847 165.6064 42.142441 165.718018 55.090908 165.745102 38.489864 165.795639 25.163462 165.855392 24.240385 165.88829 63.764706 166.104691 1062.06189 166.149399 36.471153 166.201431 57.111362 166.49321 41.084461 166.521942 31.361111 166.641434 33.84375 166.749252 35.165539 167.013763 36.48077 167.068848 26.245689 168.655701 26.666666 170.067596 30.625 173.105392 128.040359 174.100967 266.518585 176.117111 352.253937 177.649963 24.107759 178.099594 164.225006 178.133224 1340.472534 178.188156 54.44643 178.722534 28.13587 179.072006 52.008335 179.120071 77.172874 183.110855 136.55188 186.102676 93.444618 186.993103 36.028847 187.083755 24.006578 187.185745 31.640625 187.20929 42.375 187.270096 32.0 187.597443 40.791668 188.081741 14578.335938 188.155502 302.149017 188.203125 36.004631 188.226791 79.07753 188.266754 109.32692 188.320251 38.416668 188.362808 92.844879 188.397903 63.174999 188.427948 74.25 188.508667 35.165539 188.541489 31.875 188.561691 70.006577 188.617996 91.803574 188.642654 94.005211 188.688568 35.6875 188.723694 35.013157 188.737991 33.005001 189.083755 898.003296 189.111877 237.072723 189.221039 40.11842 189.299591 36.78125 189.383743 40.089287 189.397827 54.089287 190.097 640.57489 190.132416 2749.674316 190.189255 66.026161 190.300781 81.75 190.371887 64.852562 190.395386 58.005814 190.424728 45.98349 190.46463 45.50893 190.503845 51.923077 190.722122 27.521551 191.134888 166.347229 191.39296 32.041668 191.87825 25.78125 193.625504 36.565216 202.095291 383.557129 206.127426 231.069824 206.218353 32.036289 206.486404 37.150002 206.773682 24.482143 206.872391 44.68145 206.919983 127.103813 206.960846 127.712837 206.978424 96.705246 207.008575 111.069443 207.050491 56.802776 207.095795 189.653992 207.134537 172.011841 207.174011 101.125 207.22937 122.047623 207.29425 67.599998 207.32872 67.440002 207.383118 58.066177 207.407501 29.005953 207.440903 76.945312 207.466156 66.222824 207.48291 56.120098 207.514282 81.449623 207.545197 35.25 207.572037 28.083334 207.631042 41.08654 207.654205 60.820312 207.692612 32.75 207.814087 54.791668 207.854416 66.259613 207.883728 45.013889 207.934418 85.545792 207.96402 29.038794 208.085693 208.0896 208.145065 105615.375 208.581375 155.743088 208.615967 186.889374 208.63472 150.680435 208.659164 145.258865 208.692978 175.875931 208.71965 128.760971 208.741882 136.70929 208.770233 123.182281 208.792572 46.753048 208.829559 56.201416 208.881271 135.189346 208.913132 188.942307 208.934219 32.234509 208.971222 51.456196 209.001282 157.117722 209.049973 83.506248 209.093628 56.0658 209.1474 6226.747559 209.210297 201.408905 209.248611 108.055305 209.282959 92.85849 209.29895 47.788841 209.360611 56.806492 209.416763 43.305027 209.442032 61.620934 209.461899 42.351746 209.501923 30.185606 209.558929 51.0 209.589249 92.578575 209.62825 37.013889 209.688446 35.095589 209.772583 28.36076 209.798752 27.359177 209.819458 35.004311 209.894257 41.521553 209.929733 36.094696 210.206223 76.470589 210.224075 40.375 210.329437 26.075001 210.419571 33.026161 210.678528 46.33654 210.803268 34.174999 211.158829 42.875 211.446594 24.166666 211.500961 24.005953 212.134033 27.09091 213.565216 32.0625 216.076218 159.59259 217.07634 98.719337 219.080368 107.881668 220.098114 70.031715 221.073364 35.136112 224.083878 83.01461 225.138016 622.032043 226.140396 25.25 230.088043 145.401001 234.124954 486.674316 234.35965 64.291664 234.567657 29.027779 235.102478 81.074997 236.105988 90.0 236.131134 207.550003 237.137756 123.001472 238.109802 232.870483 251.126999 330.19342 251.957565 52.760418 252.133331 140.296051 252.508133 39.247643 253.138962 206.214905 253.221893 29.721153 263.128754 131.024994 264.100433 516.96582 264.231079 27.605 265.104279 71.065788 265.14386 958.330078 266.147797 127.740738 277.67395 29.032143 277.733063 37.56818 277.778656 39.049999 277.929535 61.140625 278.004608 62.041668 278.033295 38.028847 278.085815 42.066666 278.355621 123.867928 278.637115 103.004715 278.966553 36.44643 279.077484 80.070206 279.124023 13211.02832 279.193207 341.695007 279.236023 70.08654 279.329773 42.125 279.355164 92.239998 279.392151 59.75 279.450806 84.321808 279.494568 117.485214 279.515106 83.027435 279.546539 147.775543 279.578583 56.002777 279.636383 132.0 279.658722 151.66774 279.731873 69.355766 279.79718 182.000809 279.83194 64.112068 279.85199 29.004311 279.893707 62.592594 279.922852 33.008335 279.96405 75.241379 279.985962 35.289288 280.080719 177.259888 280.126831 1301.540649 280.219421 52.153847 280.303925 31.778847 280.329926 41.0 280.369598 47.090908 280.44043 46.246952 280.514008 54.449074 280.664734 40.654411 280.709686 36.487904 280.754913 68.003784 280.914948 41.625 281.024994 112.5 281.052277 26.125 281.139984 35500.046875 281.208435 1544.961426 281.359589 127.654068 281.437347 94.715912 281.463348 92.598289 281.535675 108.014122 281.585663 108.586624 281.628174 54.988354 281.66864 87.809525 281.720856 57.111111 281.754272 58.865963 281.801849 140.625412 281.853943 135.374451 281.907959 32.14603 281.944244 79.222824 282.009644 58.258846 282.142029 3062.423584 282.269043 24.680555 282.295929 42.75 282.351135 54.448277 282.380463 46.551514 282.432861 82.448273 282.611847 26.094696 282.658417 38.045456 282.675964 76.036888 282.725037 33.816666 282.765289 53.816666 282.990143 25.347221 286.049316 49.470589 286.07312 33.032143 290.13559 34.810001 291.12323 1338.724487 291.197266 42.030407 293.143219 106.916664 306.418091 44.080883 307.837799 38.002453 308.149048 1054.358032 308.437927 26.28409 309.149475 79.125 321.138123 71.844299 324.163696 41.515244 334.165985 765.497192 334.492096 24.432142 334.70813 33.125 334.909424 67.841217 335.165558 277.080017 335.541382 76.803574 344.072205 28.347221 347.734589 43.456898 349.364746 33.398586 349.586029 52.440067 349.682983 29.642857 349.7435 40.909092 349.813599 35.022961 349.839813 54.08654 349.901672 118.215515 349.964355 181.320053 350.08017 460.642365 350.136719 344.010925 350.188141 225.166672 350.212982 193.886627 350.26123 226.960526 350.331696 438.673218 350.383545 209.571426 350.448303 138.287338 350.475769 117.336113 350.533386 95.201614 350.610016 111.139534 350.627136 94.052963 350.664215 111.33654 350.694336 157.289948 350.815613 46.38409 350.848969 31.266666 350.874908 83.049606 350.913361 67.226852 350.971191 48.015625 350.99411 122.661407 351.051941 97.306816 351.091766 114.266563 351.109924 75.041664 351.190491 142.007355 351.218323 144.058823 351.301666 109.25338 351.338318 70.010414 351.383514 155.290329 351.410065 120.308823 351.454071 78.215515 351.475983 76.390625 351.611481 54.198528 351.65155 61.136112 351.716187 31.015625 351.766205 62.979652 351.870758 36.900002 351.916382 99.408783 351.977753 70.409088 352.009125 125.742981 352.056152 30.025 352.177429 244106.484375 352.755341 432.072174 352.842682 278.41861 352.873688 262.01358 352.914642 65.779999 352.952271 249.778839 352.999634 97.182693 353.180542 26781.009766 353.260864 1186.177979 353.366608 122.472824 353.390289 69.289688 353.436157 84.265968 353.496765 284.549988 353.556213 195.021255 353.617554 185.671707 353.698059 177.327591 353.746765 137.221558 353.788635 63.766026 353.841003 138.408447 353.87616 172.324997 353.932831 101.610855 353.992981 86.29213 354.02356 64.179214 354.136749 33.396126 354.169464 61.34795 354.238098 116.0 354.347626 47.580196 354.445282 33.23077 354.481964 81.262367 354.507294 34.425781 354.542328 71.268318 354.585907 77.647156 354.617065 36.614582 354.653351 37.015625 354.693939 64.814812 354.79187 62.487904 354.844482 26.0625 354.955017 51.728447 355.064728 52.595238 355.123322 29.071428 355.177277 62.939392 355.538483 64.045288 355.620209 35.222828 355.806427 35.125 355.863068 25.471153 356.705719 42.125 356.804108 27.125 356.87027 24.094696 357.086395 48.0 357.500763 34.458332 357.714844 25.25 358.080139 27.387821 358.327484 26.440218 359.411224 38.136112 360.691376 25.035715 373.250885 29.125 486.661072 24.025 591.90332 49.29657 END IONS BEGIN IONS PEPMASS=441.99 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688891 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COc1cc(Br)cc2C=C(C(=O)Nc3cccc(c3)C(F)(F)F)C(=O)Oc12 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722056 SCANS=61 167.196838 47.8801 193.573151 41.96154 196.962906 248.00061 197.000458 27.48077 224.957062 17.125 252.948914 190.462936 253.184372 16.004999 253.388916 37.603573 272.887726 33.720238 277.831879 22.816668 278.540344 18.005953 279.196136 33.100807 279.283264 25.681452 279.358978 11.183824 279.428986 13.595589 279.475281 16.148809 279.504517 9.375 279.614471 12.059211 279.78363 8.05 279.978607 20.0 280.244873 14.083333 280.365814 10.102273 280.484985 7.083333 280.563934 13.322369 280.842316 24.083334 280.944305 12791.981445 281.016998 200.0 281.056549 47.036289 281.135101 91.022957 281.226624 74.779411 281.27475 19.0 281.316223 108.884804 281.335968 91.625 281.386078 39.017857 281.431915 15.571428 281.467896 21.006578 281.489868 39.148811 281.543793 11.0 281.594421 10.208333 281.64151 37.44643 281.707886 24.4 281.800323 18.918478 281.862671 124.006577 281.889893 54.796051 281.907227 36.23077 281.948975 918.001648 282.01236 40.455647 282.039764 42.720238 282.098633 23.014706 282.16095 9.556818 282.184631 8.680555 282.215607 42.112499 283.309631 56.201614 283.356354 7.011364 283.534149 5.017857 283.737091 12.053572 291.582855 31.0 293.989502 10.2 299.967377 36.01923 304.740204 11.183824 307.044403 119.703705 380.962738 108.666664 381.012146 13.25 381.046295 6.083333 423.982025 427.290253 424.08548 6.0625 424.364807 37.005436 424.98941 76.625 441.795319 44.761364 441.820129 19.006578 441.990143 442.26123 442.046448 26.125 END IONS BEGIN IONS PEPMASS=459.181 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV595321 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC1=C(C)C(NC(N2N=C(C)C=C2NC(C3=CC=C(S(=O)(N(CC)CC)=O)C=C3)=O)=N1)=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722057 SCANS=62 104.023575 221.173218 104.061867 10.025 104.373993 15.363636 104.589485 17.799999 104.62117 5.25 104.719604 5.333333 105.032852 2199.515381 105.060059 218.454544 105.075729 104.029762 105.135422 10.556818 105.156212 51.370369 105.201378 9.8 105.221626 20.160715 105.264458 15.0 105.283295 27.721153 105.2966 27.529411 105.42157 15.048913 105.486267 20.720238 105.89843 25.205 106.694801 32.529411 107.385132 14.889706 108.273643 45.18409 118.063225 155.639191 120.047607 873.29303 120.094231 28.240385 120.144531 5.0 120.251343 12.208333 120.263031 47.456898 120.285896 7.347222 120.499443 20.004999 120.510826 11.05 120.771103 8.45 123.057098 17.78125 123.384598 24.720589 133.087524 89.347221 133.187042 20.041666 175.407837 48.739754 175.712021 26.245001 175.744431 5.0 176.077194 62.945312 176.106476 4252.71582 176.163223 109.425003 176.191833 44.094696 176.226883 18.200001 176.252136 31.045454 176.301178 67.133064 176.312546 48.027779 176.353729 14.027778 176.428833 28.113636 176.512833 23.285715 176.529007 18.086538 176.582443 6.375 176.607986 15.482142 177.106537 288.0625 177.149323 19.0 183.080063 301.802765 183.116531 27.165541 183.13884 7.125 183.271606 14.5 183.622253 5.0625 184.086136 412.455658 184.148514 8.25 184.243439 16.1 197.141052 13.360294 200.077866 52.102566 212.040268 93.438377 221.107132 17.036291 221.590714 6.0 236.079468 74.448532 238.542267 13.25 238.585785 41.0 238.602066 36.760136 238.634155 20.226852 238.666611 21.75 238.687881 33.01923 238.704575 28.875 238.73085 13.28125 238.760178 44.308823 238.777313 32.011364 238.826141 81.13636 238.880692 15.25 238.922958 8.680555 238.962708 72.432693 238.990524 20.360294 239.05925 53.401924 239.087936 16.920454 239.118744 22.78125 239.155746 10.0 239.212799 33.125 239.267502 37.75 239.314331 47.387821 239.339066 42.450001 239.404205 17.013889 239.433945 19.125 239.478531 37.100807 239.536865 79.33532 239.558823 41.173077 239.645599 27.721153 239.726456 31.071428 239.885986 30.326923 239.928238 7.0 239.958786 48.761906 240.06868 33603.589844 240.131683 1152.34668 240.25798 106.05249 240.308228 53.195137 240.344009 93.569557 240.370331 90.112503 240.409256 81.365662 240.461884 72.381729 240.489853 81.852272 240.537033 143.776321 240.58519 100.218018 240.600006 57.984196 240.622147 79.0 240.668304 130.33139 240.699677 85.578682 240.743393 96.818184 240.810104 51.016666 240.853516 6.125 240.928665 68.022957 240.950928 76.026314 240.983246 11.013889 241.020935 19.1 241.069946 2404.247314 241.134369 60.06649 241.209839 8.041667 241.248581 77.055557 241.296906 13.025 241.345444 50.063774 241.415359 11.208333 241.448486 22.5 241.49646 17.13587 241.639755 21.125 241.686508 40.011906 241.796234 13.675 241.815552 13.066176 241.97757 11.25 242.203491 30.111841 242.243118 11.011364 242.264786 6.125 242.372482 9.025 242.412766 19.666666 242.698471 43.094696 242.790939 44.26651 242.860809 9.166667 243.018066 8.041667 243.148254 17.076923 243.571732 15.625 243.970825 6.75 244.229004 31.583334 245.006592 12.571428 246.601944 17.654411 250.114151 8.0625 262.09433 23.183823 278.116455 33.0625 291.084778 28.39674 302.354919 25.200001 313.682556 7.347222 316.703522 11.041667 317.184021 20.0625 317.204865 17.375 317.254425 60.097828 317.310516 75.476692 317.356445 26.041666 317.421112 8.013889 317.493347 22.778847 317.601959 22.333334 317.619507 29.446428 317.645569 25.005953 317.724915 18.1 317.901672 26.625 317.92337 8.102273 317.965454 6.225 318.297394 95.411766 318.339142 45.0 318.388794 13.048913 318.569702 69.571205 318.661987 17.027779 318.748962 21.6 318.798706 30.012501 318.834869 48.48077 318.891815 9.0 319.023529 13.083333 319.12149 18368.111328 319.265076 137.506195 319.328033 44.284092 319.374847 90.530663 319.418732 115.960617 319.440887 141.920456 319.525909 136.911362 319.553711 102.760414 319.619629 48.094696 319.650208 22.03125 319.687286 79.033333 319.704254 59.375 319.74472 99.290321 319.799133 104.15593 319.851776 37.224998 319.904297 100.453705 319.93399 39.765625 319.96524 74.690002 320.005066 11.0625 320.045319 21.625 320.124451 1708.026001 320.22168 54.325001 320.268188 7.875 320.284973 11.183824 320.358154 75.271736 320.384064 78.858513 320.453125 38.698277 320.527924 36.125 320.639496 11.284091 320.739685 66.037651 320.802856 24.0625 321.058563 7.347222 321.288208 17.05921 321.412292 26.041666 321.457153 21.025 321.568665 18.075001 322.16272 42.025002 322.436646 9.0 322.837433 61.097603 323.1315 50.208332 324.520874 19.360294 326.522888 14.4 328.096649 153.133331 328.184998 8.45 337.130798 45.432144 337.284546 24.720589 340.884888 24.160715 363.120117 38.083332 370.088165 49.0 386.081116 35.485294 386.156189 31.671297 386.745941 24.75 441.169708 58.444443 441.53183 41.066177 441.569244 10.125 441.9534 32.242645 442.176575 110.728447 454.538452 27.208334 456.162964 10.321428 456.242432 35.671295 456.269257 22.333334 456.317383 27.053572 456.405426 65.421051 456.487213 48.259617 456.505676 33.075001 456.534546 56.703487 456.586548 56.013237 456.616302 11.035714 456.664764 18.450001 456.708099 23.008333 456.787292 6.013889 456.863464 13.25 456.921906 22.041666 457.077332 13.225 457.115326 19.625 457.155243 57.165817 457.240906 18.225 457.270752 8.102273 457.351105 53.520832 457.412079 24.416666 457.60202 178.657852 457.649017 26.020834 457.694885 15.0 457.740509 39.941177 457.786438 38.367424 457.845612 15.160714 457.962891 17.173077 458.053711 7.041667 458.089447 23.140625 458.210144 48.720589 458.260742 17.005434 458.29068 25.025 458.402313 18.605 458.514313 17.363636 458.558685 10.086538 459.180756 30464.626953 459.271545 1046.507935 459.368256 191.204544 459.431091 181.084747 459.473663 112.778847 459.520233 105.130318 459.55835 209.101517 459.606506 140.0 459.641907 185.820312 459.688507 97.340912 459.768616 113.421509 459.816864 150.512497 459.894287 51.100807 459.935272 75.166664 459.989136 131.080887 460.078064 31.337963 460.116821 47.027439 460.182709 3458.875977 460.292236 99.297623 460.335754 96.684212 460.394257 77.734695 460.44104 19.920454 460.513 82.025002 460.542633 38.036289 460.606873 22.045 460.646606 59.016666 460.706482 40.140625 460.733459 25.408333 460.828918 86.669441 460.893494 9.007353 460.988647 63.083332 461.172821 43.923077 461.214447 7.025 461.248749 112.599998 461.272034 61.349998 461.371643 58.0 461.572021 65.146736 461.888 6.25 461.950989 24.39674 462.201111 10.471154 462.351318 9.2 462.399872 9.375 462.680298 15.076923 464.236053 38.81818 464.290619 5.013889 464.800293 8.0 465.879395 13.347222 465.92627 6.0 466.726379 21.0 466.934021 21.360294 598.872559 22.004311 719.464355 23.142857 719.519714 14.125 971.581909 38.440475 971.616394 14.45 1118.739014 22.728449 1251.890747 12.360294 1470.762939 28.0 END IONS BEGIN IONS PEPMASS=475.182 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV689028 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=O=C(N1CCN(CC2=CC=C(NS(=O)(C3=CC=C(C)C=C3)=O)C=C2)CC1)C4=CC(C#N)=CC=C4 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722058 SCANS=63 107.047333 191.041672 109.063675 179.406921 115.205338 43.355392 118.985184 44.848076 119.059692 431.311951 121.051422 121.489815 122.756943 111.03434 139.019073 93.364899 149.48851 49.681602 153.505142 52.792912 154.143494 55.020454 154.160721 37.052631 154.341125 54.888889 154.359482 41.002907 154.386841 78.544495 154.419998 43.011906 154.500183 40.76923 154.973938 51.0 155.016068 33308.574219 155.066132 1076.873047 155.151657 60.25 155.184189 48.106945 155.207855 95.363853 155.25676 165.76944 155.290146 78.526489 155.315033 83.408012 155.361511 100.511971 155.391953 115.241135 155.415497 41.335938 155.440735 106.500168 155.460251 51.498699 155.506393 74.768517 155.53981 46.64352 155.55983 68.003784 155.606674 69.083336 155.659225 55.00338 155.697098 59.529411 156.018311 1252.802734 156.061905 55.471153 156.160675 37.125 156.528259 49.002357 156.707458 55.06649 157.360703 35.004311 168.01062 806.224976 168.063278 34.026161 196.117035 84.532608 216.11116 548.545471 217.11702 126.003784 237.203537 48.79348 256.977448 41.246952 257.022522 68.111366 257.347107 51.45153 258.452637 209.088882 258.544159 353.001709 258.61496 388.320312 258.648193 331.502991 258.704498 349.445648 258.763947 331.259094 258.789612 334.363373 258.819092 263.930237 258.844238 196.024994 258.877655 172.240082 258.908783 156.435242 258.973541 114.510414 259.005524 133.001816 259.055145 160.195129 259.095703 118.043106 259.124023 86.074997 259.196228 117.349487 259.252136 142.007141 259.294189 87.757576 259.322052 71.044998 259.346924 48.142857 259.386688 43.125 259.415039 92.47406 259.466278 141.191177 259.50885 112.074997 259.559998 41.23077 259.665314 60.44643 259.715668 94.197578 259.743622 74.49128 259.790558 45.224998 259.851685 68.065788 259.876709 37.625 259.925751 69.666664 259.983765 121.64286 260.074554 348683.40625 260.586853 137.399994 260.616211 293.178558 260.683044 264.543152 260.738953 367.867645 260.825989 213.5625 260.877747 98.75824 260.902924 86.626373 260.934662 127.750244 260.98349 121.743507 261.012329 81.326302 261.07724 26581.974609 261.188324 304.304626 261.217377 128.17186 261.264618 123.240234 261.289764 93.511314 261.328278 102.497673 261.355652 156.976364 261.393738 96.952904 261.42627 265.267395 261.490967 81.188889 261.536743 204.416672 261.600739 146.694824 261.664825 108.155487 261.744507 72.409088 261.765961 143.683197 261.791168 60.453705 261.844147 81.640152 261.863708 81.935593 261.92926 83.301537 262.030365 102.790192 262.052734 105.31356 262.104218 52.757439 262.166626 35.650425 262.18396 72.10231 262.218567 36.016666 262.32959 62.094696 262.374786 45.032692 262.483246 34.426102 262.525787 73.408333 262.805267 54.53125 263.104919 36.25 263.130127 34.889706 263.228821 80.666664 263.326508 43.013889 263.437531 84.920456 263.669342 51.285713 264.344177 37.89352 264.459869 38.592594 265.137421 39.900864 265.604736 48.491379 303.870209 40.0 360.402618 47.610001 END IONS BEGIN IONS PEPMASS=491.177 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV689029 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=O=C(N1CCN(CC2=CC=C(NS(=O)(C3=CC=C(OC)C=C3)=O)C=C2)CC1)C4=CC(C#N)=CC=C4 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722059 SCANS=64 102.030899 32.761906 106.456543 27.058823 106.758087 33.640152 107.049339 8686.179688 107.092667 252.309402 107.203339 24.25 107.226494 105.941177 107.291153 47.020832 107.35743 29.005434 107.37281 24.471153 107.424408 23.907259 107.46846 32.125 107.535004 35.55682 108.051224 260.602509 108.183258 24.942308 108.3965 32.002907 122.456505 26.326923 123.043884 4947.701172 123.090042 111.094231 123.207001 36.55682 123.343857 57.111843 123.367851 53.905487 123.47361 58.06081 123.594368 24.671297 124.04528 354.707123 125.013138 59.015846 135.055115 376.969604 135.400345 54.601665 155.014984 96.127426 165.67363 45.612804 168.010544 595.213989 169.360535 40.027439 169.945099 33.321808 169.997482 70.199997 170.071243 103.120193 170.088074 89.07206 170.124573 68.778847 170.149078 72.215515 170.190262 96.005951 170.226822 24.025 170.260422 38.5 170.276596 38.529411 170.311951 63.197582 170.336044 46.164474 170.363831 35.244999 170.485229 26.038794 170.515121 31.53125 170.549011 55.889706 170.610748 27.666666 170.621994 24.041666 170.645233 76.199997 170.775391 36.125 170.80574 61.515625 170.951096 129.244995 170.973526 104.925003 171.011307 75258.0 171.066483 3820.537598 171.299973 88.771996 171.357346 134.473679 171.393417 31.174515 171.414337 28.150375 171.443604 86.971054 171.467865 60.552311 171.512787 162.396591 171.532379 36.049107 171.57547 130.920349 171.606766 129.00766 171.674957 66.894478 171.687927 64.553574 171.731308 54.712868 171.750107 70.199997 171.800018 30.440218 171.827927 27.052198 171.846191 89.041084 171.871307 72.25 171.919098 26.048914 171.965012 37.025002 172.014282 2362.781494 172.089035 51.888889 172.162827 82.007812 172.183319 68.008926 172.221375 28.240385 172.339081 37.009998 172.357315 40.469444 172.466904 47.453705 172.506058 33.148811 172.581223 26.004999 172.605118 36.56818 172.659561 51.692307 173.001938 104.862244 173.22583 27.605 173.69873 35.592106 174.391083 37.644737 201.918228 58.041668 215.455597 37.120098 216.112961 362.040985 269.35199 63.33654 274.246582 64.113762 274.308044 103.153847 274.36676 231.913635 274.441772 301.559204 274.484741 233.064514 274.512085 280.000885 274.552368 288.456909 274.625183 288.734741 274.677856 224.259613 274.701477 161.326614 274.721069 185.281662 274.772308 122.404999 274.808136 77.140625 274.834442 102.153847 274.863342 73.015846 274.904297 182.69606 274.95697 75.680557 275.008331 167.248993 275.044586 126.121948 275.088959 131.057693 275.127563 99.708336 275.248444 97.679054 275.289856 50.469444 275.325531 65.640152 275.383209 64.320122 275.435516 97.119186 275.486877 79.510414 275.512451 94.030403 275.547424 61.131493 275.598938 77.942307 275.644806 147.5 275.69455 34.01923 275.731964 66.537788 275.75238 80.0 275.812866 72.79348 275.83847 74.822762 275.873901 29.219595 275.928009 57.520832 275.980103 141.411758 276.004547 185.125 276.069672 234942.109375 276.628662 378.8078 276.70871 386.807281 276.760284 199.871338 276.796326 361.392395 276.847839 97.052032 276.874817 125.896805 276.921326 151.363541 276.990753 166.201706 277.072266 16658.904297 277.140991 528.378052 277.185577 221.885422 277.254974 128.212769 277.278107 99.194443 277.328217 89.920784 277.361572 174.940292 277.405396 148.722229 277.469452 77.149307 277.507477 57.454544 277.547668 77.725456 277.577881 26.912598 277.616608 93.875877 277.634369 81.758522 277.680328 87.075035 277.708252 40.904762 277.754944 93.489014 277.786469 58.054466 277.822723 23.248579 277.876648 61.274349 277.904907 49.732685 277.953003 49.406914 278.021362 26.989197 278.065033 158.428574 278.1492 46.704247 278.1651 35.655869 278.199768 33.244999 278.241211 58.385639 278.305237 35.800213 278.319916 35.816666 278.519775 28.942308 278.55365 35.28101 278.629395 40.55682 278.655365 64.791664 278.695526 44.192028 278.765869 85.986938 278.898499 35.020832 278.915771 30.049999 279.020782 24.017857 279.154114 40.625 279.183014 40.84375 279.240967 42.174999 279.702728 36.520161 279.89859 31.926283 280.184723 28.4 280.625366 23.321428 280.883118 30.003571 280.92392 33.285378 281.028687 71.841217 281.110413 38.005436 283.028839 50.112499 283.091492 51.44643 290.13559 43.015846 299.32132 24.094696 301.505768 29.005953 404.54715 32.08654 END IONS BEGIN IONS PEPMASS=449.06 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688371 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=NCCN(C(=O)c1ccc(Cl)cc1Cl)c2ccc(OCc3ccc(Cl)cc3)cc2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722060 SCANS=65 125.012169 98.630615 171.996185 5.0 172.955429 641.016052 175.259903 12.1 213.358536 13.125 214.661118 13.680555 215.047089 14.694445 215.256012 15.017858 215.633987 19.03125 215.917999 39.57143 215.935425 21.041666 215.998016 4334.445801 216.095245 17.471153 216.127182 33.0 216.169586 12.778846 216.210556 63.852272 216.267365 45.333332 216.316223 40.138512 216.380432 15.007353 216.406021 13.148809 216.452087 20.185606 216.503265 22.013889 216.561417 16.674999 216.656662 17.011364 216.958496 21.049999 217.002457 216.391495 217.066742 10.125 217.084671 5.625 217.430817 16.11574 218.88504 22.0 272.046661 246.665466 272.616608 26.28409 287.061798 46.03846 307.017426 881.983704 307.105255 19.005953 307.465424 44.844299 308.024689 272.400574 308.168091 9.45 308.185547 11.208333 310.081421 26.28125 429.314056 33.165539 429.397766 19.25 429.63797 21.595589 429.784027 30.489864 430.266907 15.007353 430.505096 36.27174 430.822845 51.003048 430.93811 12.408334 432.032257 3708.375 432.194946 26.322369 432.246521 20.446428 432.333527 6.25 432.390778 10.0625 432.420135 36.0 432.441345 27.111111 432.550354 21.285715 432.723999 33.387821 432.788696 21.657608 432.831085 58.942307 432.874481 6.333333 432.982452 28.160715 433.034668 347.783691 433.190948 14.625 433.216278 8.05 433.259735 9.035714 433.328339 31.816668 433.353912 17.03125 433.407288 28.5625 433.471252 28.625 433.643402 100.054878 433.700775 40.285713 433.723572 15.041667 433.959625 32.599998 434.492249 18.208334 435.014404 7.347222 435.131592 27.367424 436.10672 22.25 449.055756 136.8918 END IONS BEGIN IONS PEPMASS=368.269 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV011511 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COc1ccc(CCN2CCC(CC2)NCc3cccc(c3)N(C)C)cc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722061 SCANS=66 102.67205 29.165541 103.049683 287.640625 103.092003 21.11574 103.127258 5.160714 104.585976 13.041667 105.066704 621.064514 105.333275 27.367424 106.511581 16.0 107.583702 69.022728 107.610909 6.0 113.104309 80.152397 119.067284 129.884811 119.851944 23.053572 120.052917 114.368423 120.077774 114.5 133.297058 6.225 133.328308 7.05 133.404648 24.004032 133.439819 54.75 133.475632 57.787163 133.493073 21.100807 133.561417 29.097826 133.581238 28.333334 133.97966 20.25 134.030472 11.375 134.072525 11.059211 134.09288 9592.422852 134.14267 317.415527 134.169983 78.723099 134.212891 38.224998 134.253571 70.09375 134.282333 34.84375 134.31781 14.160714 134.338791 86.922752 134.360428 69.456818 134.380737 124.28167 134.406311 88.842102 134.444504 69.005951 134.467621 35.235294 134.507721 40.044998 134.552338 26.100807 134.596741 42.0 134.624985 40.206635 134.640274 19.225 134.665359 20.058823 134.704468 15.408334 134.746201 33.07143 134.812057 19.005953 134.870682 19.471153 134.968735 49.605 135.039886 73.117645 135.076843 20629.693359 135.125626 762.080688 135.177643 102.0 135.214813 54.04348 135.238815 21.285715 135.267075 45.111111 135.31282 111.714287 135.336029 69.371216 135.364197 92.308136 135.420944 36.907257 135.443741 82.008331 135.506424 20.006578 135.537399 59.805 135.563293 56.026161 135.593521 38.0 135.638641 24.778847 135.66037 21.226852 135.682144 5.025 135.747498 30.125 135.781906 28.692308 135.842346 36.599998 136.049393 7.25 136.07933 1352.730957 136.147049 20.642857 136.220139 22.032143 136.296387 26.222826 136.504532 7.0 136.543152 23.625 136.633484 68.827583 136.711914 14.020833 136.736496 15.360294 137.262299 17.571428 138.561615 11.778846 138.872665 16.9 141.445114 32.111843 155.971848 83.385635 160.107147 169.170135 163.379013 22.038794 163.424805 37.368904 164.102325 384.578522 168.787354 6.125 175.317154 19.482143 176.10379 870.173889 176.175354 15.017858 176.270813 34.471153 176.411667 26.125 177.012024 9.240385 177.067429 12.013889 177.132935 108.77594 177.211121 16.005434 177.368622 23.273649 178.935211 14.285714 190.1194 763.080139 190.179047 19.408333 190.195389 17.003788 216.136627 25.183823 216.413513 14.125 216.541977 42.083332 216.602661 11.102273 216.669815 7.347222 216.751404 10.013889 216.812439 16.9 216.890396 52.368904 216.915176 67.037041 216.962433 27.208334 216.989655 14.013889 217.01384 7.333333 217.053787 25.285715 217.096695 51.605 217.137543 57.44643 217.173691 38.32143 217.202423 7.009615 217.254135 26.440218 217.284515 40.333332 217.333557 24.163462 217.470291 25.222826 217.614731 75.111366 217.658997 11.0 217.741165 10.102273 217.828415 17.405001 217.895203 25.803572 217.951675 30.469444 218.099686 126.880493 218.149918 29539.673828 218.210327 1029.158936 218.297562 28.466463 218.331116 84.080879 218.365234 33.392014 218.394897 38.037479 218.428192 146.320175 218.468979 127.030655 218.506149 81.173615 218.544708 36.792782 218.578064 65.408333 218.621292 34.753246 218.645126 32.216896 218.67659 80.007576 218.694916 58.23077 218.728714 43.045456 218.777573 61.07143 218.868011 46.145409 218.907501 31.367424 218.929504 31.306818 218.964722 28.458334 219.013611 45.375 219.07338 64.564651 219.119232 7.013889 219.151932 2015.185181 219.211884 74.011841 219.233414 25.041666 219.294281 15.090909 219.340652 17.333334 219.402481 31.038462 219.440643 37.816666 219.500412 16.09091 219.538589 19.041666 219.576599 16.027779 219.661835 20.720238 219.758209 6.0 219.794312 15.125 219.851349 27.191177 219.940216 8.446428 220.005829 6.0 220.152924 9.625 220.19783 45.41346 220.319122 47.349998 220.46521 23.1 221.486755 10.125 221.567017 15.0 231.787506 43.141304 233.16011 819.650513 233.361526 34.210526 246.374512 17.125 247.516174 30.680555 247.537506 5.013889 254.147018 77.408333 268.177979 13.225 268.375519 15.053572 268.524261 12.675 327.207336 111.001663 351.237366 86.037041 352.235657 7.2 359.106628 12.1 361.040771 6.041667 366.010681 28.645 366.075592 45.130436 366.139038 30.03125 366.20108 41.880436 366.308105 24.208334 366.360657 12.006579 366.587219 25.13587 366.627167 37.260418 366.735504 34.722221 366.925903 37.816666 367.121338 39.55682 367.363068 46.545456 368.265717 12646.713867 368.361786 188.008072 368.396637 71.6875 368.421906 37.1875 368.484955 92.917168 368.537567 53.388889 368.575378 69.148148 368.640564 33.075001 368.747559 61.083332 368.842041 25.058823 368.867981 17.796053 368.97345 77.938828 369.036285 62.299999 369.080292 38.23077 369.16629 83.455643 369.216278 6.013889 369.269806 931.853455 369.330627 73.419777 369.37674 34.351746 369.438873 16.5 369.517853 100.368179 369.563721 27.816668 369.591003 35.888889 369.611633 22.049999 369.66272 37.796051 369.709045 21.347221 369.757996 27.721153 369.825958 11.183824 369.985748 14.083333 370.099243 7.0 370.273285 53.0 370.395447 35.111488 370.450928 16.625 371.251404 56.601665 372.203247 37.349136 372.507141 34.223682 373.587799 19.0 453.134247 39.570946 491.097748 7.009615 END IONS BEGIN IONS PEPMASS=408.234 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV020291 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(N1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(C)(C)C)C(=O)N3CCCC3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722062 SCANS=67 100.074814 573.55127 105.067917 81.671295 111.09243 2816.934814 112.099159 2933.564209 112.14254 88.756248 113.107185 1575.361694 127.086182 1536.334106 138.009842 78.941177 161.131149 103.240387 181.065109 277.937744 194.163849 154.051224 197.065445 100.49128 197.200897 61.093021 225.179794 86.102562 307.245483 509.840271 307.348022 588.22229 307.408051 682.694458 307.442444 573.662231 307.478729 585.263672 307.525818 441.719116 307.553711 340.358063 307.586243 489.779999 307.665649 429.5625 307.718445 257.111267 307.756409 178.903168 307.810394 169.48027 307.864349 230.003784 307.901855 254.001373 307.968445 207.07692 308.023407 190.027771 308.07724 214.00119 308.124634 185.308762 308.153442 128.045288 308.180664 142.0 308.230225 170.396744 308.335602 255.035721 308.367676 246.160263 308.453308 262.267242 308.484985 259.576477 308.529968 135.360291 308.562164 128.025635 308.583374 163.024994 308.631836 115.321426 308.659851 168.241379 308.70282 145.844299 308.731445 192.136307 308.769775 116.445984 308.802826 78.765625 308.861847 81.175003 308.961304 181.23671 308.981171 144.321426 309.164276 583757.875 309.69873 455.1875 309.728394 340.829498 309.765747 614.399963 309.848602 491.326599 309.887024 615.152222 309.930786 371.0755 309.975616 176.729828 309.999115 170.332748 310.035187 139.679367 310.086304 124.735428 310.167084 52858.703125 310.241791 2525.982422 310.473633 226.0 310.579742 227.756042 310.638153 174.443314 310.714935 144.962494 310.745728 84.558823 310.768829 178.935928 310.832397 241.095245 310.931641 92.540207 310.948425 88.26326 311.024475 221.174393 311.060638 95.254631 311.157837 348.274811 311.187256 130.20665 311.234833 96.439819 311.283234 76.653946 311.329865 184.27533 311.372223 68.277176 311.412415 141.821701 311.451935 108.414658 311.497742 124.473091 311.526306 96.522987 311.548462 59.314053 311.611664 97.207664 311.653687 153.098297 311.744873 139.784454 311.794647 60.607449 311.862152 151.142349 311.891541 71.010414 312.071106 82.37838 312.086853 75.025558 312.140747 102.911293 312.238892 70.395622 312.381805 73.431122 312.583099 60.959999 312.632233 70.358047 315.848541 111.689651 405.57196 110.727272 405.663605 198.003128 405.70932 195.551468 405.735626 100.349487 405.819122 264.456909 405.873718 143.480774 405.925354 140.278412 405.994202 249.51059 406.044159 132.0 406.070862 64.210526 406.120239 152.314133 406.171783 59.260418 406.222626 140.654526 406.294006 207.216888 406.337189 74.840118 406.436127 81.686401 406.491608 71.00219 406.603485 150.001312 406.665344 121.326614 406.689178 117.0 406.875031 72.07692 406.931732 99.08036 406.99408 94.001625 407.043243 82.0 407.116821 95.84375 407.178711 70.690002 407.52887 80.409836 407.575043 60.888889 407.682251 62.002193 407.842194 73.002274 408.231812 144814.4375 408.85907 75.483871 408.887939 140.441177 408.921234 98.779411 409.000519 215.596786 409.06308 121.888885 409.109741 161.392014 409.141174 76.687355 409.234283 15011.912109 409.323608 502.325562 409.385925 169.837952 409.409943 65.641411 409.462677 154.529922 409.544708 240.1362 409.579254 91.042732 409.63031 101.307182 409.680573 131.590317 409.793762 81.935242 409.886108 117.400299 409.913849 102.019234 410.105011 71.165321 410.178314 94.677811 410.235229 126.671295 410.326843 82.570946 410.360138 86.449471 410.594452 60.160088 410.84848 73.555771 412.47467 102.529411 1448.73291 197.579437 END IONS BEGIN IONS PEPMASS=357.197 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV676269 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=C[C@@H](N1CCCC[C@H]1c2ccc(OCc3cccc(F)c3)cc2)C(=O)N INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722063 SCANS=68 101.112587 33.013889 101.123001 17.322369 101.23156 32.346153 102.319595 14.066176 106.493881 94.76786 106.525703 65.246948 106.593414 14.142858 107.048744 2862.250488 107.098816 73.0 107.186897 14.532895 107.338165 29.391304 108.090599 35.308823 108.360313 20.657608 108.412086 79.29808 108.440407 34.390625 108.462013 34.30682 108.503632 40.0 108.522224 67.26667 108.560364 52.112499 108.57399 91.406647 108.585701 67.135872 108.610603 19.03125 108.624626 50.541668 108.641319 29.39674 108.66967 52.086956 108.725929 18.78125 108.741264 20.05921 108.869659 17.654411 108.917816 33.889706 108.955391 16.173077 109.045029 61521.8125 109.239105 79.808319 109.273392 108.71743 109.299065 19.909615 109.348007 115.76667 109.371109 51.349998 109.383102 76.040848 109.401825 27.157408 109.418747 70.199997 109.432724 65.877777 109.464737 194.5961 109.483284 54.625 109.527138 57.639694 109.556038 63.939392 109.566772 49.450001 109.599106 32.045456 109.620667 87.285713 109.661034 33.084461 109.67926 16.009615 109.694092 61.022961 109.754112 66.019066 109.769669 51.458332 109.834709 64.6875 109.859818 22.125 109.945389 44.44643 109.967369 26.6 110.003799 20.1 110.047585 1931.370972 110.095734 1548.505371 110.139259 54.135868 110.165764 23.446428 110.186279 26.030405 110.29026 41.671295 110.316696 135.153488 110.340225 28.75 110.416603 60.191456 110.481735 14.125 110.562752 22.326612 110.577332 15.0 110.636139 51.723213 110.683563 48.333332 110.89608 20.844999 111.067551 132.959213 111.134705 45.362904 111.358612 48.884617 111.498077 28.071428 112.111694 159.782608 112.141541 16.086538 112.233498 21.307692 113.0606 22.0 114.553047 49.802776 115.052292 122.0597 115.086975 147.302414 115.709312 14.0625 116.224319 20.450001 117.072411 177.371185 117.109924 20.015625 118.658623 33.297619 119.050209 198.005203 119.724945 14.45 120.509041 16.53125 121.015457 17.013889 121.064713 79.564026 122.058449 55.680557 122.566895 25.164474 123.023087 230.337311 123.059662 396.516571 123.234436 42.002777 123.338737 22.416666 123.416382 27.692308 123.562935 33.026161 124.063805 192.391556 124.101067 23.112499 127.085732 280.522003 127.12162 169.942307 129.071838 64.01667 129.769043 32.111111 131.048676 120.894737 131.084366 563.157898 131.740906 19.225 132.089905 54.510418 132.514282 28.556034 132.594391 26.28125 133.043137 154.835129 133.064697 940.285706 133.111038 22.266304 133.516113 53.55682 133.605408 14.166667 134.068481 167.052322 134.088852 27.285715 135.067123 54.367424 135.117203 242.120193 135.149765 65.002052 135.177475 15.0625 135.807831 36.280174 136.353577 24.521551 136.649429 20.111841 138.074219 68.10714 141.100998 255.031418 141.313553 14.0 141.340561 54.89352 141.433502 19.446428 141.445282 14.2 145.06308 857.580627 145.114685 24.390625 145.257217 22.017857 146.071198 160.024384 147.058121 172.851364 147.080322 470.594482 147.115662 96.25798 147.138382 21.125 147.906296 39.680557 149.075546 239.841217 151.079544 62.120098 152.085464 825.652283 152.275299 41.419777 153.090836 58.289288 154.107544 66.306252 154.409668 30.489864 155.065598 17.405001 155.118118 1704.777222 155.152756 87.333336 155.454742 25.595589 158.165527 19.0 158.57489 26.5 159.07962 1078.227783 159.131302 22.5625 159.186234 32.094696 159.360474 45.361111 159.509903 29.347221 160.088486 1337.706299 160.168503 47.44643 160.338745 39.06649 160.393143 50.120098 161.017853 33.100807 161.096512 1892.537231 161.206802 18.471153 161.223953 16.041666 161.27504 26.222826 161.393356 19.004999 161.472916 21.084459 161.503967 26.071428 161.85701 22.003378 162.109573 17.036291 163.050598 31.920454 163.086884 89.463707 163.24678 27.025 164.25264 58.360073 166.10228 192.520721 167.105759 144.009781 167.140778 19.605 170.075089 49.041668 172.142059 14.892858 172.401199 35.25 173.071899 67.480263 173.095917 196.422165 173.131195 20.008333 173.460342 17.520834 173.951294 42.98349 174.102295 285.117706 175.087997 233.441864 175.134415 110.222366 175.198898 58.515625 175.556992 19.339285 176.086548 37.002357 176.108017 558.0 176.337646 15.408334 176.553818 34.367424 177.112442 115.848076 177.999786 15.360294 178.121216 147.964447 178.179428 15.005 179.100937 125.331421 180.139023 62.96154 185.073975 102.78241 185.094376 113.760056 185.114304 107.119118 186.099915 32.002453 186.224167 39.112499 187.089645 58.80357 187.183578 16.048914 188.106918 138.80278 188.350708 62.756149 188.647705 43.160713 190.120071 73.723213 192.119827 192.09758 193.119232 69.049416 197.108643 88.01667 198.081924 89.029411 199.090836 62.023937 199.121094 22.125 199.347107 25.225 199.783417 14.006579 202.122803 91.130432 202.838913 17.045 202.90863 34.05357 202.996338 25.408333 203.037567 69.407608 203.071869 21.15 203.102478 32.100609 203.129303 1578.417358 203.186005 19.444445 203.209015 21.666666 203.262497 20.892857 203.438904 24.03409 203.908905 42.367424 204.045746 41.782608 204.138016 10334.064453 204.198074 255.565216 204.239304 59.3125 204.262115 66.911362 204.317108 81.601669 204.328293 41.01923 204.368027 25.405001 204.388275 16.694445 204.415665 42.125 204.442307 28.027779 204.474487 86.285713 204.54216 18.657608 204.586746 18.03125 204.631699 85.002357 204.658356 54.666668 204.711212 15.03125 204.753586 24.102272 204.790482 19.041666 205.072723 82.526314 205.142456 869.895996 205.209259 21.482143 205.313965 31.802778 205.802795 16.005953 205.902008 34.642857 206.132645 402.075012 206.19426 17.163462 206.397141 31.07622 209.075089 87.217781 209.961105 27.28409 211.386185 19.111841 211.972275 30.259615 212.060898 78.977409 213.07222 437.020844 213.111374 207.001465 213.154114 16.025 213.417038 20.5625 213.794662 63.025642 213.814972 35.094696 213.866653 50.125 213.891769 34.642857 213.932404 15.321428 213.973892 130.716736 214.047653 52.694443 214.064774 27.291666 214.101532 28.0 214.221939 24.48077 214.292084 37.625 214.675354 30.083334 214.792618 41.880436 214.995148 14.225 215.030579 163.604996 215.086288 20362.117188 215.198929 76.206635 215.271271 66.0 215.306686 82.25 215.34935 115.19149 215.38829 90.225807 215.478683 109.023811 215.498917 118.909088 215.542969 45.0 215.57254 59.100807 215.631592 84.347221 215.705124 59.281979 215.730942 67.027779 215.767776 60.330883 215.80394 35.032143 215.842209 27.163462 215.891495 36.889286 215.946671 32.0 216.053207 18.595589 216.089325 1393.765625 216.167038 19.208334 216.202377 20.045 216.263962 44.969826 216.384659 30.571428 217.165222 61.066177 217.20639 44.50893 218.793427 16.1875 221.306 157.163635 225.106659 87.051231 226.084381 65.400002 227.086578 42.5 227.118088 99.581734 228.11882 159.56044 228.14917 35.003204 230.019592 19.339285 231.128311 22.844999 235.083344 58.361111 236.103104 202.295166 239.117371 111.0 239.161972 15.025 239.948135 40.072674 240.327698 19.5 240.379425 25.173077 240.97316 46.0 241.06076 26.900862 241.102264 856.100586 241.138641 1202.54834 241.230011 23.225 241.590805 18.361111 241.730576 18.595589 242.108032 202.790176 242.141037 316.680328 243.118546 87.360077 243.151489 97.0625 243.354446 38.907257 244.118042 33.0625 245.103287 23.25 247.142487 731.072083 247.189102 16.333334 248.145966 98.029762 251.119049 161.920135 253.100067 97.51136 253.294373 41.142857 254.263962 27.03125 255.11853 216.360046 255.151657 73.666664 255.180435 22.125 256.121155 48.004631 257.134949 204.425003 257.20163 18.25 257.592285 36.022728 259.01825 129.121002 267.114838 472.225464 267.159241 76.714287 267.189423 30.125 267.299896 23.654411 267.598846 33.160713 267.849579 24.852272 268.120117 134.315796 269.012299 18.0 269.104004 98.419777 269.133087 3955.061768 269.197723 97.680557 269.223114 51.038792 269.280609 40.666668 269.330414 44.453705 269.366211 38.030407 269.399689 84.391304 269.450806 46.560184 269.491821 46.008621 269.590118 44.778061 269.736115 17.041666 269.771759 32.308674 269.811279 15.05 269.879364 30.322369 269.912994 16.778847 269.97113 58.474998 270.08313 17.333334 270.13678 719.490356 270.194794 29.003204 270.274933 45.260418 270.606689 29.165541 271.110413 31.326612 274.32782 14.28125 281.13092 92.688599 282.104401 126.17794 282.805542 28.226852 283.141266 168.116806 284.047821 36.094696 284.142273 71.440216 284.178986 165.345673 284.293793 18.720238 284.310974 34.023937 284.37674 58.224998 284.451782 40.235466 284.482452 16.125 284.534729 131.46022 284.614502 61.760418 284.682159 97.721153 284.738861 55.368904 284.768829 35.140625 284.816895 53.881096 284.887299 40.669445 284.955139 41.142857 284.99176 36.347221 285.143097 20.454546 285.344391 27.529411 285.430237 25.03409 285.489899 20.720238 285.612366 86.592216 285.772034 17.066177 285.811249 40.555557 285.860962 18.5 285.914703 16.005953 286.160034 32887.578125 286.232635 736.47345 286.372284 123.5 286.423706 80.769844 286.448395 83.235443 286.468353 25.777779 286.523285 56.338444 286.568909 66.934723 286.625061 169.429764 286.67691 45.080791 286.733765 90.264709 286.767395 111.714287 286.809479 45.049999 286.857086 14.0 286.875549 90.414253 286.927612 95.146736 286.987793 89.183823 287.05249 65.236229 287.086578 36.310436 287.125641 15.395885 287.163391 2877.209717 287.240753 80.0784 287.288452 74.570946 287.377686 42.737701 287.411407 52.98777 287.469849 27.173914 287.494507 28.778225 287.553314 75.928574 287.608917 62.100609 287.655365 31.163462 287.707336 17.266304 287.856384 18.102272 288.032288 45.002552 288.060852 67.612289 288.207886 19.0 288.253418 36.778225 288.476013 22.84091 288.622223 21.113636 288.981903 21.235294 289.297882 19.892857 291.928741 17.015625 293.184326 17.307692 294.164062 22.961956 295.149689 153.401917 298.158966 328.892853 298.257843 15.360294 307.582367 25.041666 310.003754 28.470589 310.16864 31.132353 310.223419 142.163467 310.280182 152.03215 310.328003 131.324326 310.401215 251.344177 310.426605 294.113647 310.454865 201.595337 310.52594 151.054199 310.591736 108.06649 310.64093 51.022728 310.673706 65.172417 310.754578 74.796051 310.814331 100.30867 310.867523 30.003048 310.898651 88.255211 310.922424 65.103813 311.001129 68.370613 311.018188 37.400002 311.058105 22.48077 311.112 29.020834 311.141357 91.568184 311.201996 68.205002 311.280396 63.197582 311.341675 99.470589 311.366974 95.900864 311.383911 106.191452 311.453186 41.027779 311.487366 45.018444 311.530304 22.007353 311.561462 42.137932 311.621887 83.289383 311.683807 32.150002 311.714203 90.631172 311.761993 53.644737 311.792664 45.674999 311.819031 40.0 311.894897 64.556816 311.954254 49.011906 311.978516 91.1875 312.046661 107.094696 312.072998 125.290176 312.1763 136836.34375 312.703186 165.384995 312.756561 127.637337 312.789703 272.001678 312.824707 166.734619 312.872772 205.086823 312.923798 197.891876 312.983948 196.133224 313.041626 93.927353 313.079865 91.114494 313.144043 246.82193 313.17868 16499.927734 313.255524 338.250732 313.316315 110.122459 313.373383 75.639999 313.396332 63.050823 313.454437 55.712551 313.516418 119.99836 313.558533 161.554779 313.608429 56.261089 313.649719 37.087551 313.677582 41.642094 313.732697 116.71627 313.771301 105.475792 313.830261 75.21418 313.852692 80.285713 313.934296 66.86441 313.966553 31.897598 314.016235 37.204136 314.059235 33.04623 314.097168 41.686329 314.152313 61.616138 314.190155 102.027779 314.252686 51.083332 314.318268 42.237152 314.35498 15.779661 314.379456 36.670975 314.410797 17.071428 314.451782 43.445 314.499298 66.541664 314.545013 41.482143 314.681763 65.090912 314.713135 36.18182 314.750366 45.008335 314.781036 29.055555 314.899384 88.902229 315.026459 14.160714 315.104523 18.777779 315.231781 17.053572 315.250305 40.054825 315.299744 23.185606 315.312103 19.007353 315.565979 18.041666 315.738281 44.246952 315.824066 23.4 315.849823 17.0 315.916199 15.125 316.011444 25.049999 316.084595 15.28125 316.143341 40.025002 317.242767 26.009615 317.919098 39.521553 318.634796 32.266666 318.924011 39.235466 320.61618 22.306818 323.608459 26.222826 325.575195 14.0 328.715179 23.529411 332.496429 20.571428 337.443268 15.446428 339.189117 55.125 339.22467 15.086538 339.835052 22.6875 340.169922 1357.606689 340.438477 40.55682 340.532745 50.926281 340.722717 32.48077 341.129272 17.0625 341.169739 178.646545 349.057922 32.674999 351.4888 23.640152 351.915405 17.654411 353.095154 16.291666 353.991333 37.723213 354.064117 46.125 354.489807 21.041666 354.620331 65.001984 354.77478 14.532895 354.848419 109.130379 354.873505 73.881096 354.92511 154.763885 354.981079 151.1875 355.038086 323.271545 355.112427 248.083328 355.185425 275.141907 355.215942 129.625 355.276184 110.884804 355.300293 100.859695 355.3591 78.889709 355.405304 128.8125 355.483948 106.846649 355.568665 65.375 355.600616 70.041664 355.624695 137.653122 355.671661 63.200001 355.696228 35.520832 355.734619 26.349138 355.792694 59.297619 355.893707 27.363636 355.924286 67.384094 355.975525 68.75 356.007294 83.111115 356.031281 69.247643 356.069183 76.842102 356.098755 101.201218 356.154724 67.0 356.186676 77.398582 356.248718 49.034092 356.326477 24.125 356.355621 18.920454 356.424957 68.271736 356.45816 71.583336 356.505859 82.530884 356.562317 14.5 356.650116 77.102562 356.708374 18.605 356.779327 49.125 356.804871 44.284092 356.929749 63.009617 357.0177 53.469444 357.078125 118.453705 357.197876 141391.40625 357.843628 202.054138 357.89212 119.717613 357.926971 197.208374 358.005859 185.108719 358.102539 22.398546 358.147186 30.473684 358.199921 15239.425781 358.282898 341.297333 358.327423 146.362762 358.372559 98.181816 358.421631 149.023148 358.476013 123.558609 358.519562 99.496368 358.552979 69.361961 358.583374 37.992989 358.628052 60.934048 358.658295 148.787033 358.717987 144.984695 358.762512 114.073524 358.798706 80.671135 358.870605 50.820251 358.928192 58.359238 358.993561 47.299248 359.040314 19.886076 359.069672 29.736368 359.125732 95.492348 359.17981 62.002274 359.228882 38.041668 359.283295 56.045456 359.351349 31.337963 359.385559 45.449467 359.420685 44.857841 359.44519 28.266666 359.544067 19.266666 359.605194 51.25 359.649628 15.142858 359.73938 63.349998 359.777069 92.047623 359.821198 47.114285 359.858185 24.041666 359.880676 38.727272 359.939972 22.017857 360.016907 23.008333 360.101135 29.39674 360.126007 45.720589 360.179016 45.934322 360.213654 25.408333 360.28421 30.266304 360.325073 36.785713 360.440735 30.844999 360.481415 26.102272 360.523834 24.39674 360.547485 17.027779 360.730408 37.969826 360.902771 32.625 360.925537 35.845001 361.115875 15.125 361.30838 65.160004 361.420715 41.090908 361.505981 21.045 361.85144 23.408333 362.243988 22.694445 362.479004 16.225 362.651276 20.01923 362.977081 71.762192 363.513062 15.0 363.586029 14.00463 363.790161 15.125 364.324799 40.200001 369.34024 21.030405 373.53714 17.086538 380.759369 126.471695 380.807617 22.084459 471.889832 16.666666 528.925171 23.432142 708.071167 17.0 741.619934 26.390625 761.284607 16.071428 943.532959 30.025 986.141846 36.432144 1066.862061 40.720238 1101.591919 128.266586 1198.535156 41.761906 1619.667969 23.041666 1698.925537 21.006578 END IONS BEGIN IONS PEPMASS=322.067 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV007803 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Clc1ccccc1CSCc2oc(cc2)C(=O)NC3CC3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722064 SCANS=69 101.001556 59.598404 106.06514 115.645164 107.045479 112.543266 107.079132 13.0 107.158348 22.125 107.37886 13.083333 107.489769 41.066666 107.533066 22.291666 107.634674 51.510418 107.689178 12.920455 107.717606 15.796053 107.963181 17.360294 108.021042 11520.691406 108.063286 360.299194 108.079269 222.908615 108.123718 63.232143 108.137306 60.29657 108.173492 134.675003 108.20359 51.117645 108.243896 31.086538 108.270454 12.053572 108.292175 36.0 108.323105 12.009615 108.346718 74.042557 108.366524 46.39674 108.390045 10.375 108.42617 20.226852 108.444283 13.0 108.46965 45.016792 108.501152 9.680555 108.538506 17.0 108.581543 23.086538 108.616508 13.225 108.675339 21.78125 108.762718 11.008333 108.782028 16.875 108.932381 24.163462 109.023987 394.028137 109.066833 444.287323 109.116051 8.025 109.170685 26.048914 109.439247 11.28125 109.462151 23.222826 109.518112 32.570652 109.705124 10.013889 109.74263 21.333334 110.06723 138.026703 110.999229 24.125 111.927086 21.25 111.997566 1164.46228 112.040413 36.5 112.219559 28.670454 113.000038 184.656845 113.042381 17.482143 113.057251 12.1 113.079445 22.004032 114.995377 310.920929 115.030701 21.408333 115.663872 13.446428 118.063362 487.295685 118.107964 13.347222 118.202011 49.342594 118.217194 20.347221 118.250122 14.28125 119.050667 184.049881 119.083817 34.089287 119.099388 11.375 119.689911 18.48077 124.202225 10.0 124.298729 29.164474 124.417488 84.666664 124.439278 41.636364 124.468567 44.089287 124.565582 26.556818 124.578987 49.532608 124.615105 23.25 124.63343 24.05921 124.664047 28.408783 124.700233 43.337963 124.727524 59.645161 124.765068 14.183824 124.885727 53.16 124.914848 46.266666 124.940155 63.390625 124.980202 108.348839 125.015915 26765.773438 125.062065 894.566895 125.091431 250.022217 125.140472 89.236839 125.172302 88.002274 125.184074 63.135868 125.216705 128.125 125.236725 110.901314 125.258308 79.321808 125.268318 65.205002 125.313293 80.084457 125.333717 49.002659 125.361702 48.541668 125.40181 48.920456 125.418335 31.333334 125.431595 26.125 125.449608 20.017857 125.484901 55.06649 125.503372 24.78125 125.535683 16.0 125.644157 18.285715 125.662766 19.163462 125.68763 45.284092 125.71907 25.006578 125.734558 17.006578 125.755814 47.421513 125.769272 45.960106 125.839958 8.2 125.890663 58.148811 125.923836 9.5 126.018684 1106.493042 126.074211 47.003048 126.210945 12.111111 126.257736 12.408334 126.304756 16.066177 126.457588 38.938831 126.512093 24.022728 126.555122 10.066176 126.569336 13.8 126.986641 10.556818 127.051125 188.467636 127.084 16.142857 127.430954 17.163462 127.523682 26.408783 128.059967 98.236763 133.464798 9.0 134.061111 324.454315 134.114944 10.083333 134.291321 39.333332 134.406967 17.015625 134.932022 34.048912 135.026169 73.604454 135.455002 10.25 135.488678 42.785713 135.576965 35.391129 135.911697 21.363636 136.051117 83.507912 136.076157 3464.929688 136.140671 63.78178 136.18219 31.113636 136.208359 33.787163 136.264709 39.005951 136.2771 42.022961 136.321899 27.875 136.362167 65.164474 136.434067 17.778847 136.46373 8.086538 136.48497 16.125 136.516571 16.0 136.642609 12.022727 137.01535 423.801331 137.057739 29.003204 137.079285 92.80278 137.098465 46.022961 137.192734 22.444445 138.311737 51.390625 138.42157 35.315216 138.862061 38.266666 138.986404 4815.716309 139.03302 139.321426 139.053436 180.856125 139.081284 26.066668 139.122314 12.007353 139.146927 21.0 139.208496 14.007353 139.238403 63.285446 139.260147 18.799999 139.27832 20.05921 139.298828 46.370613 139.371597 30.595589 139.449844 20.200001 139.46312 17.038794 139.517899 22.778847 139.545639 41.100609 139.656296 11.007353 139.992111 2335.587402 140.039642 71.1875 140.057953 73.08036 140.071991 16.011364 140.185974 35.5 140.529266 20.416666 141.370468 12.041667 141.473312 15.625 142.080292 29.521551 142.275864 23.113636 143.555038 15.160714 143.669296 80.878052 146.160538 14.090909 149.014679 106.25 149.035934 25.347221 152.05838 78.720238 152.228348 12.166667 152.298645 23.6 153.007065 268.417938 153.045151 20.076923 153.999527 78.222221 156.407928 22.844999 156.986374 203.506195 157.059601 29.471153 157.279373 27.642857 163.023758 207.7258 163.099503 8.45 163.265579 12.375 164.07077 1765.002075 164.14325 50.0625 165.075577 104.656509 166.391434 27.560184 168.163773 38.395161 170.071991 86.191177 173.042542 216.367462 174.048279 184.145691 175.029587 144.089554 175.07251 9.007353 177.046494 90.25798 177.386688 17.004311 177.456757 23.337963 183.024673 55.720589 184.044388 22.680555 184.627319 12.006579 186.955688 17.005434 189.931198 14.291667 191.025528 2977.484619 191.064667 140.225754 191.083664 67.070312 191.158035 16.25 191.187897 74.777939 191.211441 53.485294 191.353577 27.322369 191.385574 8.166667 191.467606 10.347222 191.514145 15.75 191.588776 17.160715 191.661011 22.107759 191.685059 36.583332 191.964066 32.728447 192.029694 292.02652 192.082275 11.571428 192.297363 13.444445 192.590164 19.666666 193.019516 18.75 199.939316 20.041666 201.038986 151.469162 202.04567 342.043701 202.10672 8.017858 203.027908 76.003784 204.025513 53.066177 205.037277 114.490387 205.06543 11.102273 205.409241 32.058823 209.015045 8.284091 219.021378 630.006042 219.082275 20.004999 219.138687 32.226852 219.337753 19.654411 219.555939 21.482143 219.594009 44.462837 219.814117 26.25 220.021667 185.041672 220.080093 12.011364 230.040192 44.171612 232.028809 36.025002 237.014984 611.345093 237.07959 16.066177 238.445923 25.5 238.552963 28.008333 260.91217 9.0 260.958191 22.125 261.894409 51.625 263.25238 23.004311 263.280243 32.125 263.362457 16.875 263.384094 78.01786 263.406067 113.066177 263.440063 126.520271 263.548157 71.779411 263.619781 177.074997 263.647614 150.28125 263.698486 22.005434 263.729187 70.002777 263.750275 67.398582 263.803833 36.165539 263.864075 89.281975 263.935822 38.615383 263.992706 57.125 264.01474 57.613636 264.054962 18.291666 264.10495 40.140625 264.118286 40.44643 264.149261 25.480263 264.170441 41.125 264.19043 24.148809 264.222351 38.222828 264.246094 31.0 264.275055 20.089285 264.330353 29.240385 264.361633 39.55682 264.395966 42.016666 264.451263 42.204544 264.485535 51.013157 264.54657 51.761906 264.62085 52.969261 264.699371 40.055557 264.829895 31.032143 264.928619 98.034485 265.009888 77497.71875 265.077911 3959.747803 265.372589 216.359924 265.435242 127.372025 265.486633 116.769608 265.535034 42.840466 265.577667 134.739914 265.601288 108.272629 265.650024 53.181404 265.708801 74.838821 265.755402 105.817123 265.771759 25.870613 265.810638 101.297623 265.834259 35.184715 265.850525 69.021156 265.878876 44.117645 265.905609 29.417255 265.964935 29.464109 266.012482 5707.365234 266.088531 192.816666 266.173035 70.21122 266.212463 25.310215 266.240692 76.459114 266.294159 67.531532 266.339142 46.520832 266.406464 18.920454 266.437012 17.875 266.466156 29.680555 266.492767 27.643429 266.543488 64.01136 266.617737 32.842106 266.656555 23.333334 266.684418 55.18409 266.775116 8.013889 266.826935 55.246952 266.874786 40.55682 266.939911 51.002659 266.996918 28.173077 267.070251 34.008335 267.210297 36.520832 267.261627 36.432144 267.326752 9.375 267.400604 18.008333 267.434784 27.226852 267.451447 28.446428 267.623871 22.6875 267.679382 13.066176 267.770752 13.321428 268.134827 14.208333 268.272949 8.013889 268.744873 8.0 268.900269 41.564026 269.463959 32.880436 269.641083 52.0 270.997223 8.45 271.535309 37.0 271.718781 12.0 275.448059 21.183823 276.123627 14.053572 295.776154 18.605 322.06131 62.367424 453.879852 16.333334 518.534485 13.778846 914.19458 41.013889 1043.292847 28.454546 END IONS BEGIN IONS PEPMASS=415.147 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV006833 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Cc1cc(Cl)c(cc1OCC(=O)NC2CCCCC2)S(=O)(=O)N3CCCC3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722065 SCANS=70 107.727402 67.375 110.096619 75.809929 112.110916 92.555855 112.147865 9.009615 118.027283 24.066668 125.013733 43.00893 127.030289 119.868645 127.21328 50.023937 127.413536 13.25 129.010925 18.818182 134.027969 775.04541 134.074127 28.15 134.092743 8.025 134.858902 7.041667 141.008972 68.457146 141.113785 105.048782 142.040741 96.26535 142.06633 15.666667 142.096481 12.053572 143.22644 23.017857 143.244476 7.333333 152.036301 107.929016 153.010849 42.197582 153.950089 6.05 154.172104 23.272728 155.025833 120.474998 155.054977 17.875 157.005798 392.817322 157.060486 15.321428 157.274429 12.142858 158.123703 18.777779 163.054626 228.317764 169.654892 11.041667 171.025558 13.166667 179.988663 30.680555 180.016083 106.245689 180.05304 20.09091 180.246338 39.00658 180.478806 15.75 181.001633 309.870972 181.061157 9.03125 182.242874 14.041667 183.018494 122.166664 190.113266 16.360294 196.262863 57.42857 196.946564 21.004311 197.001434 49.612804 197.058899 32.541668 197.195633 14.164474 197.249405 26.266666 197.493774 11.025 198.03157 1580.592773 198.306717 17.049999 198.32132 44.083332 198.430832 26.285715 198.496307 12.892858 198.590775 61.165985 198.752289 33.49128 199.039154 205.693176 199.105591 26.002777 200.90152 18.245001 204.97316 226.698395 205.030106 10.0 209.00618 135.609787 210.032532 126.372932 212.824341 34.224998 214.027115 226.415237 214.074646 13.148809 214.100098 6.011364 214.640121 24.025 215.986557 85.53186 223.090836 13.011364 223.919891 17.361111 224.080963 356.493408 224.172165 15.284091 226.035797 109.877808 228.971237 257.309418 229.060944 9.8 231.678452 14.291667 233.998184 167.360291 243.9879 33.391129 244.962585 61.0 245.154816 6.0 245.700165 8.2 247.707611 24.556818 252.072342 26.107759 260.670624 48.640625 260.820068 11.45 261.325653 30.605 261.993622 1462.783203 262.066925 53.680557 262.112915 35.086956 262.14917 74.796234 262.201935 26.642857 262.270782 15.142858 262.405823 9.166667 262.557068 15.571428 262.697205 17.796053 262.994019 279.320068 263.07135 67.01786 268.095337 66.041664 268.133698 18.225 271.735443 21.125 274.316559 18.100807 274.408508 27.245001 274.500977 14.0 274.56488 20.041666 274.656647 36.120098 275.033325 83.102272 275.591522 20.642857 276.046265 5391.29541 276.116791 125.540176 276.183899 73.228775 276.209381 39.603573 276.26236 36.157051 276.342896 36.005001 276.362396 26.347221 276.407013 52.040092 276.432953 40.57143 276.469971 10.027778 276.510895 48.002274 276.585754 13.005953 276.718872 17.053572 276.798309 21.375 276.824799 39.200001 276.915649 29.246952 277.045166 236.564056 277.118347 34.515244 277.184021 30.5625 277.263123 15.204545 277.645599 45.05682 279.020691 132.240677 279.103821 12.920455 280.000336 62.467464 280.994751 28.107759 286.326477 27.05921 286.544647 16.440218 286.70755 11.5625 287.375763 17.482143 288.045624 2751.83252 288.178284 18.889706 288.284607 8.041667 288.332642 24.446428 288.41568 9.5625 288.576172 38.003571 288.681305 52.53125 288.751343 5.0 288.803741 19.694445 288.943604 12.0 289.046204 13.125 289.177246 9.086538 289.329742 27.694445 289.396179 22.015625 290.231232 40.11842 291.020294 256.835663 292.232483 33.639999 298.031677 129.014618 298.14975 20.692308 312.077026 54.173912 316.04187 573.987122 316.110535 17.048914 316.134613 6.025 316.369476 26.058823 330.900787 39.125 330.92749 40.920456 330.952179 33.012501 331.013153 79.136108 331.091736 47.097828 331.123962 89.151123 331.173553 29.038794 331.214874 48.266304 331.27832 42.020832 331.32373 35.5 331.357208 17.0 331.438995 40.130318 331.528839 46.086956 331.578552 39.432144 331.745697 72.100349 331.805267 66.065788 331.857697 28.00255 331.933746 19.045 331.970245 13.45 332.031464 11.571428 332.059052 27.200001 332.083405 33.75 332.104919 20.148809 332.213562 9.25 332.275635 18.360294 332.320251 51.041668 332.411774 50.671295 332.498108 13.007353 332.517151 7.0 332.637634 44.027439 332.656738 33.165539 332.764893 23.969828 332.883942 14.675 332.97229 16.25 333.004364 22.086538 333.068359 40725.71875 333.144501 1599.98291 333.29953 38.852394 333.339386 180.630798 333.388397 174.212906 333.467133 152.115173 333.533783 182.107956 333.586975 85.010101 333.651947 80.427856 333.726837 161.801468 333.798126 96.878128 333.833038 106.110184 333.879456 66.474998 333.916779 87.0 333.984924 75.044998 334.071014 3152.477539 334.181366 62.82394 334.26474 85.054825 334.286377 79.366669 334.366638 100.696152 334.423035 9.106982 334.45459 13.408334 334.486694 11.0 334.524506 17.532894 334.563049 24.032143 334.67218 28.008333 334.715942 42.833332 334.742798 33.089287 334.792114 19.692308 334.830383 12.053572 334.86908 31.489864 334.894043 14.007353 334.971466 14.889706 335.106415 24.556818 335.131775 46.695515 335.169983 20.125 335.225403 21.164474 335.416321 7.0 335.511902 22.0 335.70871 10.0 335.88324 13.125 336.008087 20.796053 336.158203 30.225 336.347229 9.240385 336.78775 22.148809 336.960022 10.0 337.176361 9.45 339.044678 22.657608 342.931885 28.49128 350.596802 19.102272 411.082794 8.347222 412.003143 17.375 412.643463 14.532895 412.706085 40.708332 412.805023 19.173077 412.830597 12.680555 412.87561 70.007576 413.105499 12.625 414.192383 8.160714 415.144867 4063.005127 415.282806 83.007141 415.311401 61.107143 415.430756 26.125 415.530823 29.020834 415.601868 72.001579 415.717072 15.008333 415.750702 5.0625 415.956512 25.020834 415.986694 16.008333 416.008881 17.571428 416.147308 266.04538 416.196747 43.002777 416.29718 20.071428 416.346863 17.307692 416.406158 13.163462 416.552765 35.149391 416.69278 20.454546 416.744507 7.2 416.781097 18.0625 417.156616 8.2 418.458435 11.375 484.799164 5.0 1418.249878 17.03125 END IONS BEGIN IONS PEPMASS=317.187 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV085230 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CCCNC(=O)N1CCC2(CC1)CC(=O)c3cc(C)ccc3O2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722066 SCANS=71 100.379128 32.125 101.989281 40.5 105.065475 32.0 105.082909 6.083333 105.561813 19.444445 106.063126 196.338852 106.108826 11.011364 107.047668 302.481018 107.442558 7.0 107.612114 17.405001 111.066154 31.125 112.073402 63.408897 115.083778 243.646698 115.115402 20.05921 115.829414 10.0 116.058105 63.30616 116.091667 87.048912 116.114166 7.0625 117.071587 42.148811 118.789215 15.875 119.049507 367.0 121.035393 44.335316 121.063278 238.953125 121.107742 12.0 121.188156 18.045 121.232201 13.75 121.245514 26.446428 121.456398 37.030407 121.478645 7.041667 122.059097 342.356415 122.132141 34.639999 123.430748 38.120098 123.458336 29.047619 123.519516 70.432144 123.558853 14.125 123.573715 93.120766 123.58532 62.368904 123.620491 12.183824 123.818153 34.224998 123.837456 9.0 123.884201 50.0 123.904205 13.556818 124.034836 191.440063 124.075691 24772.199219 124.121864 778.790222 124.150421 152.209 124.177994 71.845001 124.201797 30.560184 124.243011 80.119186 124.277847 56.888889 124.3022 68.669441 124.319832 79.368423 124.345741 71.146736 124.389336 74.084015 124.430511 32.18409 124.451347 71.222977 124.467804 38.939518 124.505684 35.204544 124.535316 32.022961 124.554863 22.969828 124.589783 43.200001 124.613014 26.226852 124.666893 10.027778 124.684105 40.894737 124.717049 29.785715 124.734497 42.5 124.838997 20.408333 124.856705 31.222826 124.95491 28.038794 125.021095 20.173077 125.044327 6.25 125.079849 541.210754 125.137817 12.025 125.33638 14.048913 125.403099 28.670454 125.57798 5.0625 125.727409 31.520161 125.905685 14.045 127.053024 59.924999 127.083443 11.025 127.574165 15.1875 128.064026 158.632889 128.58606 25.266666 130.141251 9.375 130.685379 10.321428 131.086334 133.232697 132.593613 14.125 133.064957 278.691254 133.110184 12.017858 133.269318 6.5 133.42807 8.125 133.722656 8.680555 133.849716 47.570946 134.068466 46.080128 134.144287 9.009615 134.305695 97.01786 134.34993 8.125 134.36705 75.094696 134.390137 46.532608 134.414352 54.021225 134.430786 42.578949 134.462845 18.066177 134.48851 76.56144 134.544006 92.63269 134.589935 54.059212 134.624847 23.083334 134.676544 39.224998 134.745346 25.387821 134.795929 8.025 134.82843 77.387817 134.864685 126.189468 134.898605 29.408333 134.923096 8.086538 134.97171 82.008926 134.987762 42.153847 135.044434 48378.183594 135.094849 2258.955566 135.223724 112.75 135.267181 78.397057 135.291397 20.725807 135.32634 86.651237 135.347885 108.198997 135.373886 101.766891 135.403168 135.052094 135.431442 64.888885 135.457214 54.100353 135.497421 59.618828 135.541992 69.035713 135.57045 23.003788 135.595551 75.125 135.629364 123.827171 135.646622 94.273651 135.678436 36.339287 135.708923 54.408333 135.734406 44.049 135.775146 73.445 135.810486 50.41346 135.833878 21.045 135.966919 17.889706 136.001099 59.531864 136.024948 19.408333 136.04805 1677.338867 136.101013 51.387821 136.133499 45.926281 136.154053 40.603573 136.182785 38.069443 136.195602 23.208334 136.291641 27.004032 136.304718 17.482143 136.369263 63.275002 136.50592 12.166667 136.540329 16.173077 136.579422 14.285714 136.628311 24.892857 136.638229 19.041666 136.682541 46.028847 136.985031 14.532895 137.313812 34.049603 137.330124 13.0 137.416306 24.23077 137.542145 24.025 137.647614 5.225 137.754456 26.132353 138.064972 5.013889 138.465866 10.125 138.585434 17.889706 138.682922 7.0 139.96225 23.875 141.070007 85.837029 142.078369 359.961029 142.120346 13.347222 142.759232 21.6 142.846176 10.0 143.083328 271.008331 143.143021 19.01923 143.809769 17.102272 144.056824 89.210526 144.330338 19.242647 144.736679 16.200001 144.942184 8.083333 145.043182 9.142858 145.063538 311.643219 145.101028 52.857143 145.245392 19.160715 145.409042 37.337963 145.8405 38.055557 147.043625 388.686432 147.074295 78.15593 147.091949 30.785715 147.132385 5.333333 149.059128 52.044998 149.51416 41.259617 150.054718 14.321428 151.062286 59.036289 151.088104 11.041667 151.245178 24.375 152.06601 121.347221 154.076172 326.446442 154.122375 12.009615 154.139587 13.059211 155.083435 278.315552 155.134338 8.160714 157.098877 611.612915 157.151764 19.09091 157.177399 16.125 157.470642 62.26535 158.071579 148.014282 158.104111 32.0 158.585541 42.26535 158.738754 12.05 159.054626 8.284091 159.078613 684.161499 159.129669 19.28125 159.334747 72.4944 159.696228 23.142857 160.116653 104.942307 160.472076 43.284092 160.629379 10.208333 161.058716 238.365326 161.09552 154.961609 161.49472 25.142443 161.766724 16.0 162.09877 58.0 162.120056 8.225 163.036957 17.520834 163.074463 31.408333 163.876846 20.408333 164.07077 163.003784 164.113281 8.25 167.086273 81.066177 168.89592 68.232689 168.911911 38.680557 169.060455 115.728447 169.101242 489.907959 169.170258 41.787163 169.20224 7.0 170.096222 220.546326 170.766006 14.160714 171.07933 266.724304 171.113586 92.764175 171.144669 27.367647 172.086182 60.5 172.120041 14.083333 172.138306 29.166666 172.398575 24.004999 172.458221 39.859695 173.057602 138.6306 173.095963 1057.463501 173.138062 61.145409 173.171432 13.111111 173.382065 20.1 173.777496 14.285714 173.854523 32.219593 173.927811 36.881096 174.065155 294.095245 174.094421 84.285713 174.136703 12.1 174.153214 9.160714 174.391876 24.4 174.40976 17.083334 174.708496 25.285715 175.073471 161.336807 175.110474 213.163467 175.150269 18.09091 175.597183 25.473684 176.067596 23.1 176.448563 29.901316 177.052811 19.28125 177.070328 13.571428 177.349869 7.125 177.459991 10.011364 178.04924 760.078796 178.10614 12.25 178.373993 22.03125 178.615494 8.083333 178.680969 8.008333 179.272064 46.215519 179.502472 6.25 179.854813 21.125 181.168335 22.816668 182.071228 133.155212 182.124512 9.125 182.560043 5.0 183.035797 6.333333 183.079163 660.659729 183.149063 1480.001831 183.206268 46.23148 183.516449 24.102272 183.583786 17.166666 183.936905 14.0 183.965576 35.285713 184.10965 136.012817 184.149734 91.217781 184.184509 9.125 184.287674 44.402779 184.461014 10.208333 185.095917 2353.556885 185.165176 24.041666 185.199814 28.032143 185.26976 49.633774 185.417053 27.058823 185.552551 30.78125 185.615738 24.15 185.666611 21.28409 186.06514 20.163462 186.097137 156.1875 186.123383 66.015625 186.34166 9.075 186.498123 37.603573 186.983337 13.007353 187.045135 31.19758 187.074173 1526.582397 187.111404 786.855042 187.193756 13.45 187.788177 7.041667 187.916122 31.125 187.940781 22.367647 188.079697 223.287354 188.110977 54.670456 188.227051 6.0625 188.494812 22.75 188.527878 15.076923 188.91037 34.100609 189.088058 172.096344 189.145157 8.45 190.011215 26.111111 190.660843 21.571428 190.895035 24.125 194.15506 25.222826 194.247498 17.920454 195.07814 167.471405 195.756454 19.048914 197.095078 1142.305054 197.152237 40.0 197.326675 37.266666 197.405258 78.001984 197.429611 20.041666 197.473648 31.432142 197.668945 10.2 197.694336 31.225 198.045609 33.307693 198.200729 8.035714 198.600677 60.844299 199.098404 118.670456 199.996948 11.25 200.078674 99.057144 201.177063 15.0 201.878372 23.0 201.950836 23.361111 201.97963 76.800003 202.023178 26.889706 202.065704 33.907257 202.119949 144.837021 202.190338 9.284091 202.214615 15.183824 202.39061 47.185608 202.441208 26.083334 202.531403 36.011906 202.582825 18.200001 202.633102 14.011364 202.660141 7.0 202.964371 39.802631 203.061951 162.526413 203.106293 12263.837891 203.165802 319.014679 203.185303 172.083679 203.21608 47.603573 203.256088 33.05357 203.302948 60.947369 203.338425 72.578575 203.354462 26.204546 203.382629 27.595589 203.441864 61.047619 203.512817 18.009615 203.548019 87.021278 203.581512 45.272728 203.604446 36.391129 203.622406 46.50893 203.677811 66.456894 203.70787 31.445 203.800659 40.094696 203.829865 10.45 203.860474 20.004032 203.915115 11.027778 203.964798 12.164474 204.024429 5.0 204.039337 27.612499 204.109634 411.000488 204.183487 10.008333 204.223312 13.208333 204.371597 41.470589 204.42218 12.022727 204.632187 8.284091 204.878281 53.625 205.047806 10.471154 205.174591 41.888889 209.124313 90.107452 209.161118 7.5625 209.317673 12.920455 209.371246 6.0 211.074493 449.972412 211.193069 26.020834 211.253159 53.0 211.352982 20.0 211.394775 7.0 211.415009 18.211206 211.652802 12.142858 211.981949 15.020833 212.078934 48.406914 212.105698 249.520096 212.868637 31.23077 213.090683 66.00219 213.119431 14.25 213.626282 6.05 213.692398 15.1 213.814392 5.017857 213.879089 19.375 213.903046 58.68182 213.917007 38.266304 213.963684 43.025002 213.987473 12.005435 214.063934 29.65407 214.121597 2601.05249 214.232605 27.78125 214.254318 48.320122 214.282745 23.049999 214.361313 23.004311 214.407135 24.39674 214.441956 46.240002 214.467224 25.113636 214.523071 14.285714 214.548111 6.160714 214.611526 14.0 214.634766 24.568182 214.675278 11.0 214.788834 7.5625 214.879822 5.333333 214.904709 19.692308 215.067337 103.38942 215.105988 8304.448242 215.190033 111.195656 215.217697 64.666664 215.280075 24.595589 215.303223 61.297619 215.321854 34.240383 215.349747 45.695515 215.419693 45.058823 215.481247 27.045 215.5457 32.224998 215.59581 46.027439 215.660492 27.291666 215.683197 16.041666 215.839539 39.111111 215.862457 25.556034 215.976898 18.100807 216.035294 23.799999 216.107941 780.934937 216.151855 61.656818 216.181473 15.075 216.242889 32.881096 216.319534 41.125 216.37178 48.440475 216.420456 28.9 216.476807 31.681452 216.583038 6.333333 216.611343 15.053572 216.635941 50.416668 216.677826 11.240385 216.94429 6.125 217.712341 32.284092 222.085846 43.141304 223.436798 27.160715 224.938751 5.0625 226.025375 15.017858 227.77536 7.160714 227.804794 10.375 227.861511 10.321428 227.92688 17.125 228.222244 17.520834 228.763901 23.432142 228.795288 6.025 228.858582 15.035714 228.883362 17.125 228.994827 29.048914 229.083923 3991.066895 229.144196 71.779411 229.203491 6.5 229.246658 27.111841 229.268829 61.099998 229.291412 32.482143 229.373825 26.818182 229.408997 9.375 229.441635 31.844999 229.4758 15.125 229.497604 10.920455 229.533005 16.720238 229.630585 35.39674 229.659317 9.007353 229.704132 17.25 229.74025 21.125 229.891922 58.641026 230.058533 248.0 230.081238 5812.626953 230.114944 1146.900635 230.232971 16.242647 230.286621 43.32143 230.34523 19.125 230.387817 27.03125 230.412582 30.333334 230.446091 48.939655 230.514221 27.473684 230.545929 27.003048 230.606293 52.964622 230.715408 82.061272 230.762573 23.487904 230.794312 36.005951 230.825623 56.333332 230.857697 27.351744 230.906876 19.480263 230.9617 45.142857 230.998688 40.900864 231.043182 44.048912 231.08519 417.260864 231.118851 198.629623 231.153351 116.532898 231.190704 18.075001 231.213608 43.644737 231.254898 8.45 231.291122 5.025 231.391663 16.532894 231.558624 7.625 231.582443 7.011364 231.666367 24.208334 231.688248 28.487904 231.868408 25.321428 231.905487 10.240385 231.942673 27.976351 232.093597 96.001434 232.132858 20824.353516 232.194336 719.97229 232.234985 126.942307 232.262772 79.083336 232.285172 70.132355 232.333221 58.969826 232.357483 39.778847 232.40181 86.032257 232.434753 112.893517 232.506287 85.066666 232.540802 92.0 232.563141 29.075001 232.603302 66.462837 232.621445 54.007576 232.65097 25.920454 232.698212 103.604454 232.755798 99.6129 232.786774 42.41346 232.828262 39.351746 232.860092 13.041667 232.960999 7.0 232.992737 29.148809 233.036438 67.052635 233.134918 1255.484985 233.204102 27.017857 233.392014 34.111111 233.604675 35.907257 233.651703 40.654068 233.673126 44.49342 233.694855 15.017858 233.779861 56.739754 234.008316 58.047413 234.063477 29.083334 234.317627 8.160714 234.33432 18.225 234.391617 11.28125 234.871185 26.173077 235.340286 12.0 235.767838 20.004629 236.767944 20.782408 238.086578 12.0 238.752686 22.6 238.908997 32.68145 239.204483 31.920454 239.78595 15.008333 240.100723 1239.068726 240.167435 32.337963 240.195938 30.245001 240.255936 14.083333 240.428146 19.113636 240.54631 33.281979 240.613068 48.470745 240.633179 18.5 240.69313 21.570652 241.032028 8.086538 241.085648 50.235466 241.106949 44.135868 244.017319 24.328947 244.898514 7.05 256.512604 10.875 256.564667 64.077583 256.578339 57.032143 256.65213 43.76923 256.690002 61.917374 256.732788 25.083334 256.777771 32.44643 256.813568 109.273056 256.850708 43.025002 256.872131 12.025 256.944672 10.05 256.985443 21.242647 257.022705 29.132353 257.069977 20.011364 257.141479 77.740944 257.15979 66.592102 257.204773 36.75 257.234039 21.360294 257.342194 30.900862 257.500305 25.125 257.812012 49.347828 257.932648 19.0 258.005341 29.089285 258.111816 37964.835938 258.17746 1431.647339 258.292419 42.365685 258.354095 90.86232 258.372192 61.44659 258.409271 111.948158 258.434387 186.655441 258.473541 139.765503 258.536743 100.053177 258.588318 180.222092 258.643829 55.638905 258.6633 21.845125 258.704285 31.692513 258.736389 26.592949 258.772797 88.432434 258.834259 81.069817 258.862762 145.506851 258.877655 129.891891 258.920715 129.433792 258.961945 61.285713 259.01767 48.240383 259.038391 10.225 259.11557 2752.916992 259.252716 48.471153 259.298004 47.008335 259.376099 79.009613 259.443695 25.390625 259.471497 10.0 259.511017 38.469444 259.555542 13.008333 259.57843 49.066666 259.650696 26.375 259.690094 14.006579 259.719879 10.0625 259.764893 22.778847 259.830261 35.884804 260.204712 44.692307 260.26181 19.208334 260.531494 38.721153 261.436401 34.390625 261.552582 31.892857 261.668976 25.889706 261.693695 39.841217 262.044403 5.0 262.461426 17.036291 262.584595 7.0 262.756439 27.1 268.14502 27.047619 299.172028 49.760418 315.344574 8.45 315.584198 5.225 316.364746 14.920455 316.61615 37.09 317.184845 1071.223633 317.452545 28.27174 317.675018 8.025 318.134644 8.013889 318.192139 63.510418 328.353699 6.041667 466.234619 21.235294 559.139771 11.027778 780.77655 34.25 837.855103 6.0 1122.83374 9.5 END IONS BEGIN IONS PEPMASS=380.152 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV001059 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CCCS(=O)(=O)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722067 SCANS=72 100.054672 126.89286 102.069756 51.002907 108.010559 138.09877 108.103584 10.0 108.948051 43.03846 110.097839 139.840164 111.066475 150.739731 111.114922 26.200001 112.073997 57.81818 113.083878 144.133072 113.452888 46.235466 113.556793 46.177631 113.571625 17.1 113.635277 69.202271 113.652916 33.941177 114.091171 10240.05957 114.138893 310.399323 114.162308 99.455811 114.199379 56.764832 114.217186 47.333332 114.245148 35.125 114.258568 14.125 114.329994 13.920455 114.353683 31.816668 114.385048 8.166667 114.407372 44.041668 114.443771 48.02206 114.456245 35.816666 114.489311 20.160715 114.521378 46.595589 114.549118 11.284091 114.600319 48.416668 114.634483 5.0 115.093307 200.183823 115.131042 5.225 115.15657 34.84375 115.167549 37.760136 115.425529 6.0625 115.557312 7.5625 116.259651 21.111841 118.998024 22.5 124.109764 197.140808 124.142799 13.892858 124.155327 7.102273 127.05275 43.097828 127.201797 45.315216 129.06926 303.429413 129.096008 24.066177 129.121964 9.013889 129.14711 5.0 130.364899 18.480263 131.080933 91.625 133.045135 25.75 134.024017 166.074402 134.092194 9.03125 135.104523 23.005953 135.444321 12.556818 136.042435 1243.290527 136.088882 28.360294 136.104706 18.778847 136.126266 27.0 136.170349 23.0625 136.198608 8.0 136.313049 33.273647 136.382172 22.816668 136.508057 28.11574 136.540207 12.375 136.874161 57.207191 137.041229 42.768616 137.889679 30.416666 138.056076 123.609535 138.078568 20.53125 140.428574 30.408333 140.88385 7.017857 141.012329 18.005953 141.068161 321.224152 141.115936 16.78125 141.437149 24.102272 141.487457 14.360294 141.582581 14.006579 141.996338 46.25 142.249954 80.290909 142.677551 27.028847 143.086044 104.160713 143.139206 19.09091 143.635422 29.160715 145.198608 16.01923 145.994415 40.142242 146.022324 87.694229 146.055908 323.645172 146.072693 217.0625 146.121811 10.025 146.431488 11.778846 146.644318 21.349138 147.059875 588.718323 147.092377 26.375 147.11618 13.125 147.222183 30.022728 147.535675 7.446429 147.885559 6.0625 148.064911 74.520569 149.081039 27.521551 149.176651 13.125 149.262283 33.889706 149.302612 103.10041 149.331787 21.107759 149.378601 22.083334 149.591568 11.284091 149.893509 7.2 150.057846 5443.528809 150.12735 119.340424 150.170715 14.375 150.194519 15.333333 150.251175 61.200001 150.275635 53.333332 150.312668 9.75 150.354691 68.833336 150.417633 22.720238 150.483063 8.680555 150.511765 6.05 150.541626 16.005953 150.58197 50.400002 150.59787 12.041667 150.624557 22.875 150.746643 13.444445 150.80777 54.703705 150.921432 31.094696 151.058075 55.708332 151.332489 8.102273 151.442322 30.450001 151.526215 8.680555 151.812088 5.0 152.060791 73.186729 153.067764 144.12854 153.111908 63.520832 153.176331 41.645 153.290268 7.102273 153.771698 10.006579 154.356094 37.125 154.796814 19.142857 155.083206 93.03434 155.152405 11.066176 155.291214 28.125 157.357681 12.675 158.997375 10.347222 159.0401 771.596313 159.058517 1058.298462 159.099655 46.04348 159.133362 10.160714 159.186798 12.027778 159.274445 36.01923 159.309723 16.004032 159.335342 12.125 159.542542 37.820454 159.637863 20.720238 159.660141 20.889706 159.691299 25.160715 160.233963 48.390625 160.246765 25.041666 160.330109 13.053572 160.370117 11.125 160.91275 17.920454 161.071045 43.198528 161.141693 20.015625 161.179504 11.375 162.058411 442.145355 162.128052 8.05 162.193985 10.027778 162.293198 64.6129 162.363022 45.493851 162.38797 15.482142 166.072327 8.008333 166.278625 53.083332 167.066422 133.952698 167.085831 842.544434 167.136536 38.017857 167.158951 29.07622 167.468338 27.408333 167.498901 33.480263 167.729019 27.125 167.794281 18.005953 168.058517 186.1427 168.078873 215.325333 168.092331 190.026703 169.06221 98.274353 169.100479 404.242584 169.14418 13.321428 169.228058 21.408333 169.460831 29.210526 169.56897 10.013889 169.696426 10.007353 169.850952 36.612804 170.069717 238.227219 170.104416 81.012932 170.286423 11.571428 170.465714 33.777779 171.120575 26.23077 171.468857 18.01923 172.069748 364.414825 172.117706 105.76786 172.385452 18.15 172.412949 37.005436 172.431137 11.006579 172.540787 5.0625 173.039276 8.041667 173.076645 831.010742 173.145538 20.25 173.17659 6.017857 173.809723 10.666667 175.08638 10.013889 176.072769 317.546722 176.11911 21.48077 176.138062 8.25 179.081985 316.062103 179.121155 27.901316 179.170242 8.0 179.229126 12.920455 179.254074 32.004032 179.299927 44.349136 179.347809 15.796053 180.058472 25.875 180.080231 103.03434 182.064011 249.234573 182.12175 6.446429 183.040634 82.9375 183.077545 150.680847 183.116714 10.45 183.140732 7.25 183.329407 18.076923 184.087296 689.086548 185.055069 454.522308 185.095428 1173.403076 185.185349 33.023937 185.252075 19.28125 185.293427 10.347222 185.355515 14.321428 185.41745 41.285713 185.635391 12.0 185.7397 12.360294 185.772888 17.0 185.851135 11.0 185.952881 10.471154 185.967361 9.03125 186.062256 50.026161 186.085831 240.641022 186.12735 115.796295 186.153015 43.603573 186.186554 64.161293 186.222656 36.670456 186.323364 21.13587 186.366409 7.160714 186.494568 29.219595 186.641174 12.375 186.689194 8.008333 186.77005 10.240385 186.823761 20.225 186.8461 18.333334 187.05072 22.728449 187.091202 11215.657227 187.148438 225.473679 187.193588 47.142441 187.236084 13.111111 187.250519 53.225746 187.287247 85.80278 187.317276 65.005554 187.336334 36.107758 187.365891 27.113636 187.392395 12.892858 187.441025 43.36842 187.489197 35.799999 187.517365 36.041668 187.5625 33.75 187.577728 29.4 187.607758 17.048914 187.645889 34.215427 187.671616 19.041666 187.72995 38.454544 187.780136 108.481873 187.846863 15.889706 187.925171 8.25 187.961395 18.111841 188.093903 819.268799 188.190674 52.720589 188.585907 32.0625 188.605026 14.0 188.633698 7.0 188.777069 17.05921 189.293701 10.102273 189.882553 7.083333 189.963028 8.446428 190.08844 36.204544 190.107819 21.796053 190.814377 14.595589 191.605835 42.666668 193.104614 17.200001 194.024139 40.739754 194.076538 306.263672 194.097214 929.374695 194.163895 14.035714 194.416046 8.166667 194.804413 30.211206 195.103714 1098.502197 195.164185 55.17857 195.227081 15.111111 195.304779 7.2 195.507645 24.78125 196.078613 13.075 196.111771 862.840698 196.17363 12.75 196.223831 15.889706 196.276688 49.778225 196.3564 24.045 196.373474 5.5 196.400192 31.020834 196.707565 8.0 196.775894 25.03409 196.907684 23.165541 196.985794 13.225 197.057297 111.203392 197.095703 1116.457153 197.112549 619.352112 197.155304 90.0 197.230011 38.656818 197.357269 22.520834 197.953796 17.245001 197.973373 14.225 198.061508 53.207191 198.087967 222.875 198.140121 10.2 198.159744 33.612804 199.062073 72.012497 199.092957 1227.903931 199.1745 16.05921 199.297958 7.102273 199.35643 13.5 199.444672 57.375 199.739914 64.653984 200.089279 245.016663 201.092911 145.775864 201.172943 8.0 201.320999 23.03409 202.091812 33.04348 202.936554 14.8 204.137222 264.223175 205.082825 75.53846 205.508835 12.1 205.897919 41.29657 206.073807 94.75 207.085938 1019.480286 207.273178 10.075 207.398148 46.246952 207.426834 21.333334 207.468552 45.011364 207.50592 12.059211 207.629227 10.2 207.799438 39.198528 208.190796 29.206633 208.487076 5.0 208.617844 12.5 209.06517 16.1 209.145966 29.388889 209.185913 18.014706 209.596375 9.556818 211.070496 144.301834 211.144501 6.5 211.927826 21.595589 212.003113 10.006579 212.067764 173.222824 212.104691 83.035713 212.8452 28.266304 213.113846 1076.80249 213.174881 17.008333 213.192215 8.333333 213.237518 30.4 213.271408 17.004629 213.329758 22.625 213.36879 38.444767 213.510284 23.083334 213.565536 29.083334 213.873901 5.5 214.101257 882.161072 214.120285 1373.684082 214.181839 38.008621 214.298141 34.875 214.314224 16.008333 214.458725 26.242647 214.490738 13.163462 214.604645 18.014706 214.670914 7.013889 214.696304 14.360294 214.787003 28.025 214.838928 99.142441 214.869415 24.225 215.038177 11.05 215.113556 1657.456421 215.206421 43.00893 215.390244 20.416666 215.461685 25.048914 215.529785 10.086538 215.560242 8.333333 215.61496 9.009615 215.650726 6.0 215.879074 20.361111 215.970886 50.003788 216.118622 3251.986084 216.178665 74.689651 216.261429 39.013889 216.31012 18.125 216.346115 9.142858 216.375534 7.446429 216.443344 17.004629 216.471039 87.840118 216.612289 43.201614 216.64978 32.761364 216.713379 36.23077 216.807404 13.444445 216.837662 18.025 216.97139 28.680555 217.035355 35.961956 217.122147 376.240662 217.191284 11.0 217.475388 21.225 217.493896 19.004032 217.732132 47.133064 218.028564 19.102272 218.046692 10.680555 218.547623 9.556818 219.099426 258.107513 224.075607 109.410713 224.100464 25.160715 224.741684 18.75 225.090714 127.400002 225.132874 12.022727 225.467087 9.086538 226.082825 570.414246 226.146713 16.333334 227.088074 335.129028 227.162796 12.0 227.566788 34.165539 228.097488 53.917255 229.136856 83.462837 230.141434 55.924999 232.114807 168.086212 232.266983 32.185608 232.898407 28.28409 233.871033 31.510416 234.127914 1287.005005 234.195648 31.640152 234.22435 14.5625 234.313553 59.431122 234.365967 62.070312 234.440674 14.019231 234.653793 11.28125 234.728409 9.0 234.754974 35.038792 234.817505 8.333333 234.856674 73.006943 234.942688 16.200001 234.968338 20.089285 235.115952 724.935791 235.159088 49.125 235.235062 15.0 235.256912 22.291666 235.384491 8.008333 235.463959 33.907257 235.501953 17.520834 235.823898 10.125 236.014755 9.041667 236.089813 50.002777 236.124832 4529.267578 236.204391 76.285713 236.250015 43.414215 236.296356 33.777779 236.321701 80.480072 236.341064 12.240385 236.401169 8.680555 236.433273 24.6875 236.489319 24.142857 236.597183 12.571428 236.633301 22.777779 236.665131 18.285715 236.921585 21.0 237.26178 66.007576 237.465347 26.048914 237.483337 74.140823 237.555954 17.041666 237.637009 12.005435 237.8172 38.326923 237.947647 8.347222 238.155289 155.396973 238.221939 7.125 238.245132 20.242647 238.377747 18.03125 238.458191 16.035715 238.60585 11.778846 238.9422 12.321428 239.103561 62.012501 239.137299 7.875 240.097656 40.349998 242.118164 126.340912 242.161469 11.225 242.385406 6.0 242.520844 6.017857 244.643631 16.142857 250.141464 109.235291 252.534454 19.041666 252.790482 18.0 253.915588 12.075 253.987656 14.006579 254.113617 755.499084 254.403671 13.148809 254.525772 18.036291 254.574966 7.375 254.641876 33.44643 254.670258 12.5 254.700302 67.232689 254.753418 22.006578 254.812469 5.125 254.839813 61.121269 254.903412 37.880436 255.122253 617.316223 255.190659 8.333333 255.214142 9.240385 255.297867 43.080357 255.375687 8.011364 255.456558 6.160714 255.525253 16.5 255.595901 14.375 255.67511 11.408334 255.698364 16.125 255.870178 21.0 256.082611 52.862068 256.130524 11292.341797 256.199646 322.522522 256.246552 53.0 256.329803 55.020832 256.359222 50.907257 256.399445 41.0 256.45871 81.897987 256.509766 49.537792 256.546997 29.893518 256.634827 24.445 256.664673 17.208334 256.7276 66.633774 256.761932 16.027779 256.789795 24.017857 256.82373 65.653984 256.850006 23.285715 256.900879 11.375 256.942535 51.964622 256.995331 9.160714 257.099304 24.125 257.132721 1011.447998 257.198059 32.5 257.466248 6.446429 257.625702 11.778846 257.984253 19.1875 258.163757 68.118423 258.369965 14.204545 258.403534 6.05 258.935822 19.113636 260.079163 75.281975 261.353607 14.183824 262.068451 58.048077 265.770386 12.005435 271.524384 29.728449 272.124603 1901.107666 272.195099 36.015625 272.224701 71.806252 272.321259 18.053572 272.390717 22.942308 272.487915 8.011364 272.514526 27.666666 272.562592 11.009615 272.598572 47.240002 272.690704 42.666668 272.763641 30.165541 272.830261 38.449074 273.133667 123.347015 273.234772 25.148809 273.262695 21.595589 273.313446 12.333333 273.343628 19.694445 274.040253 15.5 274.141663 2746.714355 274.212463 47.529411 274.281342 42.165321 274.295502 35.91848 274.326996 50.894737 274.36438 48.760136 274.501648 48.029411 274.547974 86.029411 274.593536 27.405001 274.842926 22.113636 274.884583 8.086538 275.14328 155.321609 275.237488 30.326612 275.517303 21.009615 276.517029 15.0 278.170807 642.198792 278.573975 28.520834 278.766937 39.41346 279.177277 74.349487 284.728516 17.226852 290.059265 5.333333 298.087738 141.722229 298.178741 1191.918457 298.240997 18.013889 298.276642 21.006578 298.354706 5.025 298.388611 10.125 298.457153 20.657608 298.553589 37.80357 298.76358 18.605 298.907867 15.066176 299.184418 25.013889 299.481995 19.901316 300.085602 216.360123 300.455719 12.1 301.113373 11.075 301.174408 8.45 302.078613 29.321428 302.121552 1312.089966 302.253784 9.8 302.679016 14.005 302.728851 27.557692 303.136688 10.471154 303.32193 15.889706 314.108307 99.960526 314.183655 8.086538 315.230286 13.163462 316.188385 206.518616 318.087616 114.067307 318.161469 29.06579 318.546204 16.071428 318.571045 21.13587 320.093719 991.501404 320.127472 565.492126 320.400177 27.482143 320.442871 13.225 320.541687 9.347222 320.593628 41.782608 320.621674 13.125 320.884705 13.017858 320.953552 21.066177 321.03479 11.027778 321.141052 60.578571 321.196899 6.125 321.707489 30.125 322.127655 1681.022461 322.21402 17.066177 322.306213 43.782406 322.341187 27.125 322.623138 13.5 323.092651 21.680555 323.131897 63.532894 323.372437 14.225 323.525177 21.471153 323.545441 17.035715 337.582703 8.125 338.076813 31.654411 338.329193 14.111111 339.046295 22.5625 339.268799 10.920455 340.076233 81.784088 340.138641 1223.958374 340.21286 22.017857 340.271179 38.315216 340.315887 47.077587 340.348724 49.328949 340.464417 24.142857 340.740082 25.520834 340.810547 23.782408 341.141541 410.414978 341.1875 46.969826 341.216675 13.347222 341.375671 17.0 342.133453 3515.099854 342.237518 21.142857 342.261963 16.200001 342.284698 50.355392 342.326996 36.521553 342.374786 44.450001 342.430542 17.183823 342.495056 16.291666 342.520813 11.142858 342.63028 41.516129 342.644073 28.125 342.682739 20.222826 342.851074 8.680555 342.904053 9.0 342.958801 6.05 343.049011 19.083334 343.136932 185.013885 343.190796 34.275002 343.243408 21.333334 343.279785 25.166666 355.599548 12.892858 359.024567 11.166667 359.264771 18.005953 359.830963 45.375 359.893036 45.796051 360.142914 313.540527 360.208405 17.625 360.250732 9.25 360.370514 14.4 360.570099 40.322369 360.965088 18.03125 362.106079 75.595589 362.139282 4218.390137 362.251099 68.145409 362.321381 43.003788 362.376007 73.972824 362.39682 81.228775 362.495148 38.142857 362.55658 27.0 362.59256 73.761902 362.62738 31.113636 362.71228 15.053572 362.746857 93.346237 362.807434 84.567566 362.860046 55.289288 362.886658 31.160715 363.146545 140.991974 363.28363 70.225746 363.355286 39.351746 363.521088 27.351744 363.560883 7.05 363.601562 14.0625 365.68338 5.5 365.787476 123.235291 371.303284 5.0 376.624969 15.164474 377.57785 40.140625 377.605316 8.160714 377.658691 9.03125 378.010345 9.008333 378.039459 17.666666 378.118591 23.273649 378.220062 21.052631 378.829498 21.066177 378.849579 14.164474 379.241821 19.208334 380.151855 3434.080566 380.236816 42.920456 380.33548 29.444445 380.36792 7.0625 380.422882 38.285713 380.503662 11.0 380.551483 34.009617 380.57431 18.450001 380.618378 16.148809 380.724792 26.0625 380.804596 26.041666 380.917755 21.100807 381.061432 47.375 381.10788 5.013889 381.155701 248.285553 381.440765 11.027778 381.652496 5.333333 385.344116 19.349138 557.026306 45.560001 END IONS BEGIN IONS PEPMASS=322.192 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV026550 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(C)(C)CN1C(=NC(C1=O)(c2ccccc2)c3ccccc3)N INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722068 SCANS=73 103.530258 19.016666 103.54911 30.111841 103.562408 71.529495 103.607216 12.321428 103.632942 15.053572 103.64711 11.0 103.679901 17.0 104.049332 8507.87793 104.09362 236.861603 104.118996 94.214287 104.14019 14.321428 104.160759 18.889706 104.182655 27.326612 104.205101 76.793106 104.240494 24.166666 104.250565 43.284092 104.264442 21.035715 104.290161 21.920454 104.323624 64.355392 104.338448 27.844999 104.389519 33.556034 104.408241 49.125 104.459793 13.322369 104.514572 15.225 104.538307 15.796053 104.556099 27.907259 104.599434 22.125 104.752945 32.083332 105.053062 488.403168 105.104378 9.009615 105.162537 17.556818 105.186432 11.03125 105.246994 12.408334 105.354202 18.036291 105.462723 55.48148 105.5382 57.456818 106.658043 13.322369 113.156387 17.102272 114.972656 18.322369 115.193985 16.0 115.553795 9.375 129.044357 23.004629 131.304626 19.777779 131.339035 48.906746 131.635574 14.285714 132.043884 6093.500488 132.105804 52.46154 132.124374 23.570652 132.237656 42.100807 132.318787 9.556818 132.341461 31.685976 132.677856 12.0 132.76001 11.0 132.838196 28.799999 133.045685 112.632896 134.753708 18.211206 144.449142 23.089285 152.060577 81.10041 152.146561 11.059211 157.534607 35.0 165.070175 92.285378 167.084473 204.190323 167.135925 15.321428 168.113297 19.041666 173.336731 67.272224 174.065857 3046.489502 174.123184 77.008331 174.190109 15.240385 174.29071 35.004311 174.346436 17.240385 174.451324 16.360294 174.626434 35.636364 175.068695 57.75 178.839554 25.0 180.1073 35.0 180.139923 33.185608 180.808319 10.027778 180.897705 26.066177 180.948441 23.011364 180.971298 35.841217 181.002182 57.1875 181.036896 90.875 181.080139 127.298782 181.114456 149.002197 181.154892 31.31579 181.220718 141.125 181.289932 54.166668 181.323212 50.310345 181.346542 36.107758 181.396881 63.842106 181.423111 51.480263 181.461349 67.138702 181.48259 15.053572 181.506516 37.852272 181.529465 30.084459 181.570145 48.889286 181.63176 51.570946 181.652023 22.160715 181.668488 26.892857 181.707077 28.471153 181.731079 29.541666 181.749695 23.4 181.798508 72.24662 181.844772 28.240385 181.878845 34.25 181.893143 35.53125 182.059402 146.056244 182.096588 62710.722656 182.387817 121.147057 182.439621 200.174622 182.488022 149.363235 182.547394 57.815475 182.589798 62.097221 182.611267 123.987183 182.666855 62.752861 182.697906 171.255325 182.727295 80.001923 182.765076 86.723404 182.787323 60.23568 182.814972 128.00769 182.834656 49.27174 182.866974 102.165321 182.88504 70.625 182.914932 58.260803 182.953308 94.410713 182.965897 80.391129 183.00914 9.284091 183.05603 12.164474 183.07753 191.960571 183.098938 3451.25708 183.155441 107.148811 183.198837 65.724434 183.213409 58.721863 183.23027 28.498856 183.277374 16.008333 183.315048 17.004032 183.348526 39.185608 183.375427 27.265625 183.39946 16.595589 183.412109 62.695515 183.456543 43.0 183.479446 52.359531 183.494766 50.03846 183.5327 30.160715 183.580887 23.272728 183.616776 19.951754 183.671356 40.736111 183.723892 27.694445 183.735916 17.225 183.813248 48.610001 183.838272 21.285715 184.03923 21.322369 184.234726 20.005434 184.259003 36.695515 184.692642 50.492348 185.027863 12.007353 185.137772 17.071428 185.418015 27.778225 185.457428 40.013889 185.67717 9.25 186.445206 9.0 187.888763 33.034092 190.722519 32.032143 194.095673 74.008621 206.779465 31.76923 207.0896 201.72728 207.598541 25.390625 207.709335 20.532894 207.732071 9.25 208.075729 115.213028 208.096115 144.267593 208.258026 44.297619 208.838516 25.0 208.938995 19.291666 208.960281 28.208334 208.974228 29.680555 209.110123 41.639999 209.2267 44.34375 209.256271 26.405001 209.326981 44.136364 209.467316 23.027779 209.492737 33.190475 209.643951 16.142857 209.848328 15.680555 210.05101 21.595589 210.090729 9324.563477 210.152603 234.818176 210.193024 76.130432 210.261261 29.125 210.293243 21.166666 210.323929 26.035715 210.339508 44.049999 210.35524 34.003204 210.399292 25.011364 210.450439 18.03409 210.487289 67.656815 210.518311 50.802631 210.570419 25.408333 210.618607 31.280172 210.645706 10.8 210.682465 28.13587 210.739502 15.008333 210.785034 18.025 210.854996 121.493149 211.016098 22.225 211.093597 602.519409 211.151657 16.674999 211.244019 19.625 211.505966 9.556818 211.635834 30.520161 211.728119 14.694445 211.901627 22.521551 213.97197 24.918478 222.784332 24.107143 223.392258 23.13587 223.415695 17.25 224.094604 32.048912 224.117447 3656.0354 224.180283 95.36364 224.329681 22.482143 224.381378 23.107759 224.441498 63.083332 224.501236 19.027779 224.542953 24.032143 224.593674 12.25 224.795624 38.044998 224.84584 20.020834 224.993469 30.816668 225.119446 328.693176 225.252518 35.013157 225.580978 25.482143 228.675049 35.049999 233.783203 33.0 233.913223 19.520834 234.1008 130.204544 234.136642 36.0 234.530746 12.025 235.086349 384.263885 235.295746 23.557692 235.320435 23.568182 236.087967 147.857147 236.125656 18.125 241.561676 25.844999 244.144287 363.023102 247.264572 23.272728 249.318039 24.132353 250.154877 20.416666 250.519516 137.595337 250.543579 51.32143 250.580338 58.375 250.639862 191.840271 250.678329 140.618179 250.69577 177.1875 250.734436 110.070312 250.767609 66.0 250.80896 55.017307 250.852493 127.987679 250.901093 118.781593 250.945084 52.816666 250.974426 43.598404 251.017654 52.695652 251.030319 32.183823 251.073502 14.0 251.09549 20.225 251.123352 56.223213 251.159454 34.892857 251.189758 69.050003 251.261856 24.445 251.288528 21.306818 251.318024 26.556818 251.346558 77.385635 251.410278 23.035715 251.52417 63.565216 251.550598 50.633335 251.580933 47.035713 251.615036 14.625 251.652649 45.0 251.664566 42.164474 251.713989 51.78178 251.764343 21.570652 251.843826 127.222565 251.895416 23.053572 251.933426 29.681452 251.972961 11.166667 252.021851 30.125 252.113754 89468.359375 252.181168 4707.606934 252.612717 203.067566 252.648956 32.972916 252.696854 129.617493 252.743988 214.928101 252.78006 75.649055 252.799118 75.456673 252.83638 176.299759 252.861526 87.494751 252.91449 109.711838 252.955795 52.409092 253.029922 156.723221 253.0802 100.735649 253.115875 6088.155762 253.179001 189.815735 253.217361 78.956177 253.251938 91.005554 253.305542 37.0 253.333176 26.305511 253.348083 70.83696 253.394302 112.920456 253.429703 52.897839 253.469101 51.308643 253.526978 40.770061 253.549515 41.065586 253.579666 14.283951 253.623596 32.920456 253.660065 17.800926 253.771103 70.257141 253.83316 64.720589 253.866608 70.320656 253.911224 58.814816 253.947983 79.045456 253.99646 34.450001 254.11734 174.495285 254.199585 10.920455 254.234009 59.0 254.314255 18.440218 254.328659 38.840908 254.421494 29.225 254.476395 19.0 254.519623 41.257141 254.558975 47.939655 254.708359 30.0 254.81427 21.125 254.885727 34.285713 255.553024 10.007353 255.631638 17.066177 256.115051 15.048913 256.387939 13.03125 257.302368 9.0 257.442352 32.059212 257.806152 24.225 258.466675 19.901316 260.656006 11.025 262.158539 47.125 262.174774 14.027778 280.167603 72.35601 292.440338 19.560184 294.195282 1293.843018 294.240082 65.01786 294.269623 34.0 294.951111 10.0 295.063904 37.32143 317.769226 55.125 318.075378 9.8 318.514191 20.211206 318.626007 16.007353 318.688141 16.568182 319.278381 17.405001 319.916138 20.75 320.080841 19.482143 320.123352 31.918478 320.171478 154.890915 320.235596 47.375 320.299316 114.255211 320.382751 140.471161 320.442749 130.986938 320.485504 78.0 320.515625 71.142441 320.570862 80.521553 320.627869 46.32143 320.653442 37.016666 320.693237 11.556818 320.743988 15.148809 320.7742 95.001434 320.791473 98.792389 320.846832 39.052631 320.895325 29.200001 320.92688 37.969826 320.965698 21.076923 321.005493 16.285715 321.039825 118.240196 321.133301 45.036289 321.204193 41.670456 321.223328 58.370369 321.272705 36.557693 321.315613 24.671297 321.364197 20.25 321.431274 21.375 321.483063 25.0 321.532654 60.002274 321.570129 39.198528 321.744843 18.017857 321.864807 12.0 321.894623 10.027778 322.191833 64990.257812 322.267944 3050.565918 322.538879 81.960411 322.601318 59.860466 322.626648 107.112778 322.660889 68.341415 322.68158 197.42099 322.719635 68.467308 322.774811 121.801926 322.828583 85.697296 322.873413 243.213379 322.944885 70.720871 323.013489 216.1689 323.066406 33.323231 323.10556 67.630142 323.148102 62.611111 323.193481 6368.149902 323.315125 146.013885 323.370605 58.930126 323.453278 96.333336 323.540344 26.125 323.594574 51.04348 323.631104 36.555 323.688202 23.323277 323.710449 34.041668 323.751343 38.066666 323.820526 31.592106 323.849823 26.321428 323.895142 17.027779 323.924164 14.163462 323.970734 12.03125 324.003143 34.32143 324.044647 27.014706 324.108063 20.013159 324.254425 52.666668 324.305908 13.920455 324.340363 30.1 324.472412 32.245689 324.49649 20.076923 324.533752 20.075001 324.560333 11.083333 324.623962 14.680555 324.67868 21.568182 324.791168 44.069443 324.841278 23.235294 324.954071 40.42857 325.012268 12.011364 325.533234 11.025 325.757477 17.291666 326.060516 10.75 326.17511 11.25 326.429626 20.048914 326.737701 9.0 327.19696 12.360294 327.466309 24.222826 328.464844 9.142858 328.627045 42.153847 336.155884 23.011364 343.554779 27.361111 345.951172 16.920454 362.983215 11.571428 375.888092 23.045 562.874451 25.013159 578.498901 14.1 756.751404 18.027779 1086.570923 48.798912 1348.481812 9.225 END IONS BEGIN IONS PEPMASS=316.111 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV676877 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=OCCNc1ccc(cc1)C(=O)C2C[C@H]2c3ccc(Cl)cc3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722069 SCANS=74 104.04599 19.625 105.055641 204.571426 105.09153 7.375 108.06572 65.328949 108.092628 11.025 115.054405 651.861084 115.097923 24.173077 116.060493 346.827576 116.088219 29.007353 116.10688 7.347222 118.061859 51.531864 119.071625 162.371918 119.117439 9.075 119.486038 13.125 120.044991 1352.782593 120.076859 322.082855 120.120071 34.625 120.335594 10.125 120.488312 32.173912 120.625816 8.166667 120.721359 11.027778 125.016716 65.656815 130.066269 561.952759 130.129669 24.482143 131.049576 257.266632 131.070541 198.481003 131.115356 11.025 137.407196 16.183823 138.091232 1078.510254 138.166153 7.125 138.408218 27.520834 138.437256 34.028847 138.888245 28.470589 139.09787 61.768616 142.288971 21.84091 143.047775 356.830475 143.295883 38.455647 143.372101 8.008333 143.405548 8.035714 143.845184 28.009615 144.057007 5952.411621 144.142014 25.205 144.179535 30.005434 144.215454 29.035715 144.25592 24.360294 144.293976 14.360294 144.315384 22.9 144.352722 19.025 144.365845 55.235294 144.390945 58.382355 144.434296 24.0 144.522278 32.53125 144.540878 25.084459 144.650116 30.066668 144.812881 9.007353 144.888245 9.166667 145.014496 27.25 145.056183 115.815216 145.242126 6.0625 145.269577 19.446428 145.420578 14.006579 146.030838 93.199997 146.060013 591.364685 146.117798 8.284091 146.214874 50.283451 146.328903 5.125 146.408157 10.208333 146.462936 8.2 147.069077 77.654068 149.354462 20.041666 150.545288 34.226852 150.771896 12.006579 151.029999 336.080048 151.062073 21.444445 151.093765 49.75 156.078751 101.01236 158.096725 65.941177 160.072205 195.893875 160.09816 23.778847 160.224182 43.165539 161.075012 39.3125 164.06842 863.241943 164.123062 35.01923 164.448257 10.035714 165.071671 65.722221 169.060547 73.890625 172.252533 8.102273 173.086685 149.133331 173.139496 5.0 173.16069 13.680555 173.760391 11.5 174.791702 27.405001 174.809814 9.102273 176.105392 94.275002 176.388748 6.446429 177.061752 35.026161 178.016907 132.0 178.998566 6.446429 179.025986 1164.407471 179.080032 45.532894 179.099304 50.573978 179.205017 23.142857 179.22525 32.059212 179.280273 35.598404 179.338135 32.0 179.66835 13.148809 179.742981 34.004032 179.826935 5.017857 180.583527 11.035714 187.094727 121.361115 187.132187 7.333333 191.09549 240.6465 191.145233 7.102273 191.304001 34.23148 191.347778 17.083334 192.097015 52.347221 204.102142 119.240669 217.102219 173.945419 217.164886 13.148809 232.064194 99.556816 232.112381 40.11842 234.093674 34.0 236.386887 13.556818 240.064102 105.290665 240.102402 14.225 240.123016 7.5 242.274948 24.961956 244.751038 63.723213 253.066452 325.265381 254.071671 229.648468 254.158691 14.142858 255.157822 16.125 255.564362 52.160713 263.128235 79.289383 265.451782 7.0625 269.031952 9.875 270.067657 461.829987 270.135345 21.333334 270.578705 25.142857 271.074921 1227.543579 271.145172 31.204546 271.250549 69.657784 272.080902 45.455647 273.082489 168.870758 273.147858 11.086538 280.092621 162.888885 297.224762 13.225 297.552124 27.901316 298.099823 476.924866 298.394043 21.245001 298.424347 27.23077 298.559479 8.680555 298.779175 9.041667 299.098755 327.961273 299.170929 20.041666 314.354919 12.053572 315.898682 45.055557 315.948364 6.0 316.1091 1373.817383 316.186646 31.200001 316.251495 57.018444 316.271271 22.0 316.47467 23.142857 316.554688 18.01923 316.834015 33.642857 316.950897 17.225 317.117798 86.089287 317.204956 7.009615 554.0495 16.225 731.323181 40.777779 END IONS BEGIN IONS PEPMASS=437.212 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV031011 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CNC(=O)C1Cc2c([nH]c3cc(Cl)ccc23)C4(CCN(CCc5ccccc5)CC4)N1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722070 SCANS=75 101.070396 256.100616 101.110336 17.025 103.053627 385.713501 103.098297 16.006578 104.548523 13.164474 104.588333 18.361111 104.609016 68.310349 104.626144 17.25 104.640671 20.140625 104.669144 43.148148 104.792023 39.645 105.069916 13848.536133 105.112198 353.574402 105.144646 116.512497 105.164619 63.396126 105.1791 22.595589 105.214424 27.027779 105.236809 25.666666 105.264946 98.480263 105.303001 20.28409 105.349258 26.778847 105.360802 41.18182 105.38578 17.008333 105.396248 28.125 105.431259 32.408333 105.469177 79.925003 105.493843 91.813828 105.522255 21.446428 105.561081 48.026161 105.574059 63.636364 105.596497 33.044998 105.659584 16.446428 105.683693 18.125 105.829292 22.692308 105.854317 33.008335 105.886391 12.03125 105.925774 20.0 106.043312 16.78125 106.071938 648.126282 106.123337 48.490002 106.162224 19.0 106.398941 12.007353 106.426552 16.225 106.641129 37.889286 106.922913 10.25 107.166618 43.75 108.18277 11.408334 109.023857 11.183824 109.219238 10.45 110.060692 276.071838 110.105614 10.2 111.090607 251.973297 111.137283 12.007353 111.623779 14.125 112.129753 17.025 112.546471 38.25 113.070206 547.726807 113.097702 52.520832 113.119774 9.083333 113.268494 21.84091 113.315529 26.446428 114.227432 64.841217 115.083725 105.820457 115.11467 24.482143 117.069664 457.235657 119.386757 20.48077 119.398178 11.0 119.415596 28.875 119.481903 14.28125 119.54509 45.900864 119.560791 20.25 119.598351 69.939392 119.618767 23.004629 119.882034 20.102272 119.930984 20.0 119.976707 37.013889 120.038406 110.375 120.081017 14754.686523 120.125969 476.025208 120.156067 77.941177 120.189293 85.241379 120.224907 33.0 120.265312 80.321426 120.291206 113.134438 120.346634 10.035714 120.36338 118.992256 120.380981 27.0 120.400101 22.025 120.427399 54.692307 120.466408 28.107143 120.491669 36.387821 120.518425 32.009617 120.615028 26.728449 120.638519 28.920454 120.696922 60.041668 120.709328 43.695652 120.843094 17.142857 120.896851 17.405001 120.950409 21.487904 121.08387 833.159363 121.134125 10.0625 121.151375 39.875 121.299171 42.367645 121.438385 29.799999 121.482826 10.041667 121.767113 12.675 122.131729 15.076923 122.327896 11.125 124.073257 66.01136 125.067093 92.964287 126.055222 138.458328 126.07708 34.089287 126.100525 9.0 126.464111 34.103813 126.750252 63.966953 127.086823 1937.620239 127.134018 51.0 127.165352 13.041667 127.514809 11.0 127.943382 26.03409 128.94101 17.4 129.106903 16.164474 130.062454 199.075699 130.097595 12.017858 130.740738 24.765625 131.083023 25.140625 131.354034 24.720589 131.474716 23.28409 132.080017 505.670563 132.132706 24.15 132.236694 13.0 132.279755 32.720238 132.291763 19.471153 132.386566 25.0 133.004501 9.03125 133.025772 17.360294 133.234909 36.008335 133.299347 19.560184 133.334412 16.471153 133.363632 45.172871 133.402969 30.125 133.423553 25.094696 133.45134 22.041666 133.479813 11.0 133.499496 59.975807 133.553452 65.474998 133.629059 47.541668 133.652725 54.715908 133.701691 44.603573 133.805405 13.408334 133.878036 13.164474 133.908554 24.875 133.948975 14.8 133.96254 21.405001 134.022995 11.0 134.060501 13.556818 134.096573 30080.927734 134.145737 1267.108032 134.197678 107.19886 134.212463 62.986362 134.244781 74.365387 134.269211 27.538462 134.296021 47.432693 134.318665 125.664276 134.337967 98.92778 134.368851 100.215508 134.401566 93.291153 134.420059 131.067352 134.440369 38.979023 134.472595 41.12738 134.498199 53.438332 134.518921 77.488892 134.535095 79.041664 134.592392 74.925636 134.618896 32.183823 134.639923 12.022727 134.677246 66.20192 134.696365 69.875 134.732788 29.328947 134.774826 70.222458 134.823624 31.200001 134.84021 19.408333 134.922653 9.075 134.971161 22.19758 134.99881 41.765625 135.070572 30.017857 135.099213 1818.51001 135.148285 51.720589 135.161102 38.017857 135.193527 44.633774 135.201736 17.125 135.252213 11.25 135.284012 9.009615 135.352448 15.778846 135.464844 15.28125 135.60527 11.111111 135.736145 13.0 135.886154 68.019737 136.036255 38.107456 136.056534 34.11842 136.178162 12.05 136.906754 17.008333 136.934494 11.0 139.085556 159.465378 139.29361 35.142441 140.027084 62.208332 140.089478 77.694443 141.102493 807.364868 141.125854 163.471161 141.151764 60.041668 141.176392 9.011364 141.2052 12.321428 141.223038 9.142858 141.350342 21.075001 141.549362 31.142857 141.636856 9.8 142.075546 109.195312 142.103622 66.048912 142.647659 10.008333 142.671402 23.681452 143.084549 285.01001 143.213333 14.148809 143.417542 53.148811 144.080597 342.002747 144.139099 13.009615 146.055328 170.767334 146.094101 246.222641 148.110901 2061.586914 148.166183 35.025002 148.312164 26.008333 148.456406 11.027778 148.50293 29.640152 148.910339 15.482142 149.113968 229.16803 152.734207 24.003378 153.104172 90.013237 154.062881 91.432892 158.096802 426.546326 158.130569 26.166666 159.791794 11.284091 160.111221 2731.531494 160.218323 51.57143 160.302673 24.173077 160.593536 32.003571 160.884674 14.4 161.021484 18.041666 161.114883 237.254944 161.435257 51.111488 162.220078 33.002777 162.291 49.972973 162.872101 16.017857 164.025497 358.975311 164.064209 16.363636 165.020416 33.603573 166.040009 206.218933 166.067169 34.148811 168.144867 28.470589 169.088074 94.125 169.881195 24.0 171.106308 31.225 171.371765 11.183824 172.373505 13.5625 174.126541 131.532257 175.868729 29.058823 176.029678 91.755554 176.056458 63.920456 176.081635 51.08654 176.104004 61.007355 176.145065 40.471153 176.200272 19.025 176.242737 44.004631 176.262909 23.799999 176.281662 13.920455 176.334534 32.48077 176.354736 73.195312 176.406799 65.206894 176.472824 15.225 176.570419 14.5 176.589935 42.41346 176.620346 42.444443 176.653931 12.059211 176.695084 49.42857 176.788055 19.19758 176.873001 45.603573 176.909653 9.125 176.943329 100.760414 176.981598 38.224998 177.019424 13.25 177.069504 75.01786 177.102005 34772.644531 177.156891 1336.272705 177.289703 102.653641 177.356964 161.612244 177.368668 110.051018 177.394562 98.944115 177.428467 92.258278 177.453384 104.75 177.492737 123.783699 177.538483 35.173077 177.596649 78.160713 177.620865 39.556202 177.656891 44.857559 177.693497 57.698277 177.706619 53.003204 177.746262 9.347222 177.796722 19.075001 177.82103 11.102273 177.848953 11.0 177.93689 19.125 177.951035 21.041666 177.988235 20.642857 178.017319 26.0 178.041382 4479.306152 178.104355 2824.282715 178.164169 100.01136 178.197098 31.005953 178.230148 37.284866 178.246674 29.125 178.300781 65.052635 178.330261 17.225 178.352264 17.0 178.369843 49.491379 178.468857 13.025 178.496048 23.242647 178.522339 15.164474 178.633911 30.016666 178.745621 14.208333 178.83905 13.090909 178.876007 10.471154 178.904221 20.560184 178.960922 11.556818 179.019913 15.360294 179.045349 117.532898 179.080658 11.102273 179.122482 22.049999 179.266846 14.0 179.2948 36.047619 179.332184 17.657608 179.630371 25.0 180.456635 23.112499 180.814331 9.625 181.086548 88.125 181.122086 31.367424 182.095337 68.458336 182.485977 37.125 182.647049 27.191177 183.103409 785.206482 183.314499 17.818182 184.112701 624.305786 184.172714 11.125 184.266769 14.204545 184.365585 18.086538 184.396072 24.918478 184.489838 18.471153 184.729874 24.15 185.203094 24.1875 185.221924 51.002907 185.264587 17.076923 185.350494 35.112499 185.561981 12.347222 185.591476 13.125 185.866684 24.066668 185.932877 26.0625 186.072464 68.587265 186.127411 10000.048828 186.184799 308.005127 186.293106 81.116379 186.388214 71.002121 186.39798 79.025002 186.443069 27.240385 186.46312 26.480263 186.487732 51.368904 186.529602 88.013885 186.544388 55.570946 186.573853 18.005434 186.620575 11.027778 186.683792 18.796053 186.740448 40.030407 186.770737 63.387821 186.806992 29.852272 186.835312 16.173077 186.913788 11.25 187.007828 58.045288 187.044601 10.125 187.131393 662.996887 187.192444 15.408334 187.248795 45.289288 187.298065 13.595589 187.391785 44.100807 188.141968 195.879059 188.178909 15.086538 188.578781 32.666668 190.039673 204.939438 190.087265 12.375 190.36998 29.160715 190.438095 9.0 190.611404 15.102273 191.114532 79.285713 191.497513 25.242647 192.018036 284.308838 192.057388 620.684753 192.301437 22.15 192.376892 30.25 192.557251 17.111841 192.578125 11.25 192.613403 27.444445 193.05246 344.196594 193.087738 174.78125 193.359146 12.0625 193.871765 9.102273 194.09848 57.716835 195.104584 290.787384 195.174194 23.272728 196.112152 78.5 201.11232 59.0 202.119308 32.291668 202.147858 133.375 202.555817 24.969828 202.836914 16.200001 203.091049 59.242645 203.153824 340.25 203.254288 32.16 203.298965 15.035714 203.32869 16.0 203.421844 37.041668 203.553268 60.801666 203.760513 10.0 203.820114 16.071428 203.914505 9.240385 204.020828 234.30864 204.057022 4290.036133 204.115417 111.033333 204.137604 60.201923 204.183075 24.066177 204.217865 13.013889 204.261642 24.918478 204.322083 11.027778 204.376968 29.728449 204.396683 29.003788 204.431519 46.275002 204.457932 20.25 204.585724 17.048914 204.619431 38.36842 204.772629 71.800003 204.869843 50.939392 204.917114 55.002357 205.004532 10.025 205.056854 689.092773 205.138962 20.720238 205.421082 17.778847 205.816696 13.048913 205.936752 14.013889 206.072968 1120.196167 206.196198 14.090909 206.286316 11.083333 206.35202 10.025 206.69664 17.796053 206.723724 13.471154 207.069702 120.673615 207.241623 17.107759 207.284195 11.875 207.323334 37.0 208.190125 15.125 212.128525 82.182228 214.040649 75.111115 214.876221 20.625 215.858963 16.013889 216.057037 605.126282 216.1194 27.102272 216.344498 19.076923 216.777466 32.041668 216.815536 28.185606 216.841232 10.03125 216.912888 19.901316 217.0522 677.109802 217.105347 235.123718 217.169647 261.475708 217.215317 12.208333 217.255508 10.666667 217.334045 14.2 217.364029 11.025 217.535889 14.75 217.59404 10.347222 217.649948 40.003788 217.738693 11.408334 217.799179 16.568182 218.072525 5855.654297 218.146912 70.416664 218.196106 32.084461 218.233582 61.787163 218.257141 49.224998 218.307968 21.020834 218.341766 20.75 218.365372 10.03125 218.424911 26.778847 218.468201 43.121212 218.497147 22.025 218.528107 19.674999 218.567596 32.160713 218.614014 27.326923 218.659683 18.0625 218.818939 62.382355 218.84906 30.487904 219.076157 729.99707 219.46431 20.01923 219.499298 30.595589 219.539124 22.245001 219.570038 31.094696 219.871719 9.5 219.925888 10.027778 223.062531 22.321428 223.277939 30.25 225.287933 44.925926 226.805618 27.020834 227.119781 49.78178 228.057068 1606.400024 228.140091 30.75 228.200165 12.059211 228.240631 85.556252 228.434097 47.669445 228.560165 19.654411 228.90004 34.38409 228.99028 15.0625 229.10054 25.432142 229.305832 27.405001 229.342896 16.9 229.53389 161.44455 229.581253 14.2 229.734146 21.84091 230.073151 2993.82959 230.137436 58.25 230.159775 24.0 230.339264 12.027778 230.413193 15.0 230.458694 30.480263 230.522003 114.040321 230.804138 30.173914 231.010315 17.405001 231.07428 276.03952 233.082642 68.032257 233.675949 43.900002 233.727264 18.778847 233.772308 12.45 233.790817 23.454546 233.858673 11.408334 233.899643 10.125 233.949173 26.017857 233.986298 43.653225 234.104721 68.41021 234.196106 43.066666 234.34877 19.625 234.460175 14.291667 234.929184 12.008333 235.063004 6011.791504 235.165619 44.117645 235.206543 23.022728 235.295929 27.694445 235.325729 26.375 235.367752 48.058823 235.40358 52.11842 235.489426 17.148809 235.556 50.75 235.63446 47.375 235.711792 24.625 236.064102 225.557266 236.120407 13.571428 236.387192 16.440218 236.466095 14.778846 237.40271 27.556818 239.225281 9.0 241.135025 116.601669 241.200729 9.041667 242.25882 23.48077 243.06723 46.266666 243.994843 20.11574 244.048645 84.272728 245.039673 92.507019 245.082306 1947.135254 245.1483 37.011906 245.175232 9.0 245.219116 9.075 245.246353 29.011906 245.637619 29.532894 246.04245 13.007353 246.091568 11.0 246.845123 12.013889 247.063126 442.963348 247.097748 426.247192 247.15097 19.9 247.17337 21.003571 247.250641 19.113636 247.328003 24.25 247.599899 41.408783 247.741547 18.605 249.075058 52.008064 251.116425 25.941177 254.035049 26.225 254.059479 104.80645 254.118713 15.125 254.539581 14.675 255.064316 25.205 256.050354 1232.237793 256.140686 10.25 256.158722 26.803572 256.261261 11.0 256.322845 53.165817 257.049835 45.714287 257.279785 29.625 257.429474 27.1875 258.063202 31.25 258.167084 69.0 259.098114 148.890427 259.873962 9.0 260.098999 47.005436 261.079468 424.476471 261.233368 29.0 261.304993 23.111841 262.085236 130.976624 263.319641 17.125 267.145172 22.148809 268.046112 57.881096 268.429169 22.222221 269.083862 74.769234 271.739594 35.0 271.842865 10.321428 272.176025 506.003967 272.250244 24.157051 272.600677 26.888889 272.671295 41.440475 272.692474 25.004311 272.761414 14.4 273.078461 665.208496 273.151062 15.892858 273.172333 193.22641 273.20401 18.03125 273.455841 15.796053 274.078766 34.246952 274.573517 15.240385 274.608612 9.0 274.67868 50.160713 275.092957 345.487579 275.156891 9.013889 275.335693 28.760136 275.381348 13.142858 275.4086 17.285715 275.479156 20.321428 275.582703 21.111841 275.607361 21.605 276.089691 3002.961426 276.160126 65.142242 276.201843 17.5 276.226959 14.013889 276.293579 64.003784 276.329773 36.020832 276.352692 27.005953 276.399048 13.25 276.42804 21.1 276.465942 29.39674 276.491577 23.032143 276.528076 43.003788 276.566803 50.001984 276.584015 20.291666 276.62796 25.408333 276.684875 10.666667 276.803467 16.025 276.879303 30.032143 276.995148 40.004032 277.091248 257.2258 277.121552 135.554077 277.75415 10.208333 277.988617 25.520834 278.079803 135.344452 281.889008 32.125 282.063568 70.515625 282.102234 11.03125 283.132751 52.911289 283.477112 20.071428 285.027985 19.408333 285.078674 108.0839 285.422119 29.674999 285.530792 21.605 285.736755 26.055555 285.968323 22.84091 286.107483 111.035156 286.761627 38.025002 287.094208 2461.456055 287.142181 195.182236 287.403381 24.521551 287.665985 9.625 287.816711 16.720238 288.095428 170.530624 288.228333 39.942307 288.330963 39.011906 288.377441 23.454546 288.839233 26.568182 289.103394 175.488373 289.234833 47.097828 289.379578 20.777779 290.108368 130.240005 290.195557 22.0 292.117798 110.001373 296.202606 9.007353 299.373749 23.28125 299.898926 10.471154 300.977997 24.0 302.109497 65.644997 302.188568 38.882355 302.223145 31.016666 302.283112 37.224998 302.335052 26.680555 302.378662 61.0 302.408966 112.065788 302.465607 77.289383 302.500916 44.215519 302.535736 54.099998 302.588074 39.16346 302.609863 35.75 302.635223 29.625 302.706696 28.165541 302.733978 119.882355 302.780396 78.57341 302.820831 22.458334 302.851959 28.009615 302.946594 68.117645 303.032898 10.011364 303.073822 14.041667 303.112335 11.011364 303.125732 37.0 303.172974 39.247643 303.257751 36.0 303.305176 22.125 303.336517 12.025 303.384399 25.041666 303.463959 40.625 303.507965 18.375 303.548553 37.450001 303.693726 11.017858 303.71347 30.222826 303.737457 45.760136 303.779053 14.075 303.8815 9.0625 303.912933 30.642857 303.943939 77.22715 304.056274 73.5 304.121277 51005.246094 304.19577 2175.440674 304.408447 57.454544 304.475281 231.219055 304.508606 125.712959 304.537231 99.952042 304.603363 138.067017 304.657379 73.530327 304.699921 106.863556 304.734283 169.355728 304.779205 107.055305 304.800354 88.33728 304.832428 54.317207 304.879761 121.778847 304.907471 81.831818 304.944458 83.457428 304.993774 18.155556 305.02478 62.947159 305.064941 100.602722 305.123383 4078.990479 305.197693 107.025002 305.248535 52.94725 305.293152 28.680555 305.372131 42.557693 305.404114 38.535999 305.442474 51.748783 305.467133 34.017857 305.625031 55.03846 305.658051 58.222561 305.711731 31.818182 305.886993 44.016666 305.932892 29.5625 305.979889 19.361111 306.00531 28.272728 306.097443 155.132858 306.115631 84.24662 306.172241 15.408334 306.322662 11.102273 306.337189 11.240385 306.361542 12.066176 306.459991 31.142857 306.593414 45.149391 306.632172 13.0 306.67218 24.140625 306.897644 9.8 307.63559 19.041666 307.69458 21.242647 308.076843 40.047619 308.111755 13.360294 308.325562 11.408334 309.989532 55.34631 310.185822 70.605553 310.578064 64.290321 311.184998 21.405001 313.189331 51.160088 313.212128 12.45 314.768524 15.125 315.04483 39.674999 315.553558 15.066176 316.120453 649.44812 316.191162 12.446428 316.392426 29.011364 316.534912 33.041668 316.575012 43.889286 317.087799 48.492348 317.141663 11.208333 318.121338 19.003788 326.258057 14.020833 335.129883 81.948112 337.115448 13.920455 337.140381 56.76923 337.667297 18.363636 349.149811 42.5 350.150238 180.526321 350.209656 17.291666 351.157867 449.969482 351.247711 45.793606 351.445587 22.5 352.003784 12.45 352.26358 16.568182 361.13974 223.29657 361.211884 16.680555 361.940765 15.148809 368.256561 49.133335 368.422882 13.444445 371.491425 24.53125 377.137238 106.029411 378.172455 189.479996 378.485901 62.023937 379.175171 161.756149 379.272827 25.803572 390.138885 46.107456 406.120667 15.408334 406.157013 15.041667 408.180359 112.199997 409.180054 56.728447 418.15625 11.571428 419.695038 9.375 420.185577 475.019653 420.310455 18.375 420.793274 15.045 421.187958 159.682541 424.60556 32.003571 429.612335 52.111843 432.752563 36.190475 433.838776 24.333334 434.128448 26.368902 434.258942 33.333332 434.374908 31.0 434.397583 64.875 434.436768 65.245003 434.463013 75.097221 434.526886 128.397064 434.583588 101.256409 434.618622 236.572372 434.66394 187.063049 434.711548 125.416664 434.743835 136.195312 434.785095 92.722221 434.840759 108.084457 434.932678 46.066666 434.968597 56.793606 435.006897 35.111111 435.100586 75.306816 435.160431 40.471153 435.196472 90.002548 435.226105 39.416668 435.289459 40.367645 435.360413 14.0625 435.420776 67.3125 435.456085 30.0 435.517731 22.1 435.613922 44.907257 435.653656 19.048914 435.697205 52.190475 435.743622 97.28125 435.833405 34.367645 435.848236 27.125 435.898956 13.03125 435.940735 52.599998 436.080566 39.023937 436.115631 41.307693 436.182861 52.080883 436.211456 70.01844 436.261261 59.222221 436.392975 22.009615 436.516571 17.005434 436.581482 33.888889 436.599182 26.6 436.701385 54.640152 436.748596 35.722221 436.860016 38.349136 436.92453 88.959213 436.999725 20.889706 437.047363 35.010418 437.078796 57.367424 437.210815 83372.414062 437.299713 4361.455566 437.738983 117.639748 437.79834 183.1875 437.869781 153.597717 437.893829 85.765381 437.941956 51.542339 437.969513 90.423386 438.040283 61.865196 438.118408 112.539215 438.212341 10305.970703 438.3078 312.736725 438.379303 128.193359 438.470734 187.499054 438.497162 77.25 438.547211 42.490002 438.57666 93.111755 438.627136 99.981209 438.682312 80.812149 438.726166 47.69582 438.766632 52.918312 438.824005 20.197973 438.884827 65.572914 438.939667 77.694939 439.006134 33.127743 439.036682 75.599518 439.057953 49.127193 439.086212 23.107759 439.1362 11.985725 439.166382 16.164474 439.203796 110.056252 439.250092 53.417305 439.291382 55.824234 439.334106 23.111132 439.368713 10.446428 439.4505 22.0 439.609863 57.026161 439.664886 43.694443 439.718018 47.205002 439.979004 23.125 440.108002 41.210526 440.16983 37.640152 440.275299 13.125 440.304779 70.128166 440.46698 39.083332 440.569855 30.556818 440.641388 18.321428 440.691498 30.045 440.713959 51.493851 441.105774 24.681452 441.224792 12.0 441.399597 11.125 441.831543 34.072674 441.894653 13.680555 441.926636 17.083334 442.021759 28.408783 442.189972 12.0 442.48999 33.174999 442.563141 33.120098 443.060974 17.0 443.202484 19.083334 443.844879 10.075 444.475433 16.004032 444.6604 12.164474 445.356354 29.941177 447.811615 20.015625 450.739166 10.0 450.930695 9.007353 456.132507 43.456898 456.221527 10.0 461.374176 12.041667 469.386169 38.49128 494.034454 17.361111 511.802612 17.160715 543.430542 15.059211 552.816162 9.5625 671.467285 13.090909 681.132751 41.119186 837.450195 36.25 1056.772461 21.125 1251.125 20.446428 1322.301025 51.010418 END IONS BEGIN IONS PEPMASS=450.222 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV022029 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CN1CCC(CC1)NCc2cccc(c2)c3ccc(cc3)S(=O)(=O)NCc4ccccc4 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722071 SCANS=76 100.076393 11.025 100.100258 18.240385 100.13208 21.089285 100.192986 13.595589 100.229378 7.347222 100.251701 22.666666 100.411552 12.160714 100.421242 9.009615 100.440933 13.041667 100.488464 8.680555 100.740433 60.138512 100.755493 17.471153 100.836609 28.40909 100.959534 18.225 101.035759 7.0 101.112724 11.111111 101.403297 16.1875 101.630768 13.571428 101.798798 8.041667 102.594414 13.007353 102.604988 7.0 103.088348 15.017858 103.567558 13.625 104.708954 8.035714 104.812218 8.0 105.197243 9.0 107.450096 10.166667 113.107399 492.977417 113.140625 24.556818 113.168045 14.059211 113.437866 47.367645 113.668282 27.976351 118.065216 680.004028 118.109886 10.0 118.495941 23.907259 119.065002 61.93829 120.280968 66.485291 134.10437 16.245001 151.923248 50.708332 164.057938 55.72794 165.067963 104.066589 165.224716 28.113636 165.81665 23.349138 199.912369 31.117647 200.049057 35.005436 202.038071 57.044998 213.825211 7.2 228.089294 208.762161 228.138733 20.125 228.170273 20.0 231.044556 88.592216 231.633362 13.556818 243.118393 123.778229 243.41507 21.125 243.442215 7.05 252.477402 10.920455 254.104828 94.001373 255.1091 123.758492 255.156311 13.041667 255.72229 30.017857 255.843552 24.245689 266.099091 185.051468 266.155487 9.041667 267.059692 90.680824 267.098114 62.089287 267.126923 10.142858 272.14444 58.005951 307.079987 405.349487 307.123657 23.125 307.149231 10.009615 307.301697 25.028847 315.113312 70.4879 318.097229 34.875 334.092224 22.01923 334.327545 28.142443 335.182312 31.9 336.104797 1800.169067 336.182281 27.222826 336.22226 25.777779 336.277802 25.0 336.348846 21.75 336.439728 14.625 336.475342 21.125 336.615204 8.284091 336.659821 11.571428 336.710419 50.11842 336.780792 23.520834 336.889252 31.307692 336.979309 14.4 337.106812 1267.521729 337.316437 27.818182 337.453674 42.172871 337.562836 26.242647 337.790802 18.605 338.323425 18.361111 345.165436 93.557693 368.377136 36.204544 376.767944 63.778061 376.839569 10.011364 376.870514 8.166667 377.035431 12.25 379.14621 904.367615 379.227356 26.473684 379.28241 43.840115 379.328613 35.603573 379.673431 7.25 379.699249 13.446428 379.911957 22.055555 380.052246 28.0 380.145416 56.669445 381.011292 30.25 381.202698 11.778846 382.397888 15.125 384.034668 20.361111 384.960175 16.05921 394.554565 30.405001 405.162903 213.970871 444.156067 48.633335 445.334442 14.45 447.271851 34.75 447.345062 80.11364 447.391693 30.226852 447.453918 130.270264 447.514618 109.837685 447.556702 99.021225 447.62973 67.125 447.68219 115.945869 447.725159 21.360294 447.794708 63.080357 447.865479 13.160714 447.914307 72.400002 447.947571 49.375 447.972473 43.041668 448.076233 36.185608 448.174133 11.0625 448.206543 233.754379 448.256317 73.076218 448.361237 65.002907 448.39328 102.675926 448.441803 83.098839 448.491913 42.351746 448.537354 29.446428 448.605286 48.816666 448.646393 48.817566 448.697784 10.05 448.763092 105.307693 448.888947 34.612804 448.933319 83.33532 448.985291 29.004032 449.023102 49.197582 449.044281 23.13587 449.084808 19.125 449.145508 27.333334 449.17691 23.375 449.250732 8.102273 449.331848 15.048913 449.406494 52.420456 449.619507 17.266304 449.656616 12.240385 449.79657 14.007353 449.812439 14.375 449.870728 26.05921 449.961639 29.326923 450.077545 11.471154 450.130981 19.4 450.221466 67763.070312 450.702423 139.005875 450.760406 20.053572 450.801605 111.661697 450.848114 63.040047 450.893555 89.93322 450.972473 89.86628 451.040497 62.534092 451.101624 73.714287 451.167175 115.515472 451.224182 11283.837891 451.312897 210.575516 451.406738 32.100807 451.440796 78.213234 451.499176 184.693375 451.594452 133.224075 451.691925 86.251167 451.764526 42.154762 451.821289 77.108109 451.902008 38.450001 451.932495 72.034088 451.972198 42.125 452.041901 51.30682 452.115753 39.291668 452.159454 24.005953 452.207794 75.272728 452.246674 102.102272 452.31076 50.041668 452.34552 45.235466 452.404266 28.875 452.445496 30.5 452.47937 10.125 452.562439 33.785713 452.625671 11.160714 452.656708 23.009615 452.680054 49.358051 452.841644 23.036291 452.907043 39.642857 452.934692 30.6875 452.983734 75.03434 453.005951 51.284092 453.159668 38.680557 453.239685 7.5625 453.333405 46.810001 453.402588 23.339285 453.452576 22.111841 453.589691 40.080357 453.679871 21.049999 453.871277 15.022727 453.952484 10.471154 454.175232 26.004311 454.730133 19.321428 455.070282 9.8 455.206879 15.266304 455.342529 12.041667 455.401459 30.796053 455.711273 11.0 455.904388 8.0 456.098053 50.654411 456.285431 18.245001 456.818542 15.041667 457.227631 10.027778 457.904846 7.0 459.678284 22.007353 462.33017 9.0 466.273315 13.148809 468.657806 13.090909 472.748627 17.25 473.853851 23.005434 524.690308 28.889706 1244.470093 7.0 1298.787476 15.408334 1480.349731 27.644737 1544.056152 38.444767 1587.738159 29.337963 1590.089478 15.25 END IONS BEGIN IONS PEPMASS=377.167 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV676064 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(=O)N(CCN(C(=O)c1ccc(F)cc1)c2ccccc2)c3ccccc3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722072 SCANS=77 103.641891 32.25 103.755142 48.79348 106.473862 18.347221 117.418968 18.0 117.479378 30.06579 117.50576 14.532895 117.844879 16.125 118.065338 920.279846 118.109871 23.005434 118.164215 66.692307 118.901413 26.541666 119.064774 58.58604 119.417511 20.532894 119.478806 33.432144 119.610374 17.163462 120.080414 3717.533447 120.164261 23.642857 120.191956 24.571428 120.209671 47.432144 120.25959 39.778847 120.28936 36.845001 120.305374 39.153847 120.343552 16.0 120.403938 40.183823 120.43515 24.016666 120.459396 15.125 120.512787 32.5 120.609482 50.695515 120.826767 24.102272 121.084206 352.22464 121.124756 22.242647 121.552582 23.347221 121.756157 33.888889 121.892464 36.520832 122.294052 27.803572 122.321259 36.920456 122.340683 113.753098 122.355118 55.391304 122.386276 22.05921 122.401566 59.111362 122.436813 25.291666 122.490288 24.058823 122.518806 146.666672 122.551208 54.541668 122.57151 41.017857 122.604874 15.125 122.633034 16.013889 122.765869 34.882355 122.81794 74.773514 122.854507 18.75 122.907806 57.575001 122.938843 16.446428 123.001999 43.894737 123.024681 60075.679688 123.237778 69.142365 123.253021 171.807083 123.308357 127.885689 123.357643 173.580002 123.387886 89.471062 123.426079 52.990475 123.439018 56.292309 123.465958 45.315216 123.498474 110.555771 123.535088 130.017303 123.606758 32.004631 123.617279 39.174999 123.662659 69.155769 123.820755 34.008335 123.849388 32.013889 123.861176 19.035715 123.913284 33.125 123.942368 39.42857 123.996803 55.029411 124.02758 1959.161255 124.089554 22.0 124.12056 30.061274 124.152328 38.692307 124.273582 18.5 124.388916 23.557692 124.505875 32.6875 124.536972 25.205 124.58004 91.334999 124.737602 21.014706 124.799782 32.285378 124.986107 51.165539 125.032883 26.1 125.080605 29.444445 125.266609 29.761906 126.244957 25.205 126.410095 19.0 127.200584 27.240385 128.74028 22.01923 129.020706 16.071428 151.2939 110.213028 157.213226 29.107143 159.568832 20.245001 159.582016 17.107759 159.767303 30.889286 159.955811 24.200001 161.093033 43.002274 161.118256 57.025002 161.152298 81.10714 161.196381 36.005001 161.235855 111.01461 161.279404 119.514381 161.315308 83.560188 161.365768 147.485291 161.391953 123.684212 161.446609 28.007353 161.469574 55.469444 161.504135 47.002274 161.548172 44.016792 161.584915 18.347221 161.630249 20.680555 161.657104 18.48077 161.712387 59.375 161.795685 19.011364 161.886765 54.084015 161.906967 37.375 161.919846 52.5625 161.968552 38.84375 161.990952 50.939392 162.036316 56.556034 162.091797 76144.523438 162.419662 68.722221 162.450378 69.111115 162.466766 57.034092 162.483719 83.445511 162.516968 105.297226 162.543106 30.625 162.574066 51.927261 162.62471 74.048264 162.66246 115.575172 162.679062 93.706726 162.699371 99.00676 162.748642 34.004631 162.817932 20.777779 162.845428 168.625 162.900665 72.89286 162.970718 14.059211 163.000854 52.00893 163.012009 37.083332 163.043289 46.315216 163.094635 4848.208984 163.184769 60.076923 163.232635 85.012497 163.280807 102.48214 163.357651 62.599998 163.391632 94.117645 163.445221 19.9 163.463928 63.698277 163.506409 22.222826 163.530807 14.008333 163.55751 17.107759 163.566406 19.266666 163.623291 25.113636 163.661102 43.066177 163.806381 38.125 163.851288 28.013889 163.971558 19.349138 164.132263 18.211206 164.42305 17.361111 164.62822 29.900862 164.738708 17.015625 165.484604 43.612499 168.244507 61.257141 170.859314 17.111841 171.643524 30.017857 192.750214 30.728449 198.070633 39.842106 203.916977 19.225 224.085999 59.0 224.411652 68.925926 233.790085 47.349491 234.402328 27.782408 235.015778 43.476696 235.063766 20.0 235.124222 22.720238 235.145782 47.0 235.571381 25.75 235.618835 27.273649 235.655762 59.089287 235.680069 114.200821 235.718536 88.224998 235.776428 115.695511 235.8237 331.112488 235.877258 168.011597 235.904816 140.041672 235.931213 119.414215 235.955658 70.125 235.975677 41.333332 236.052231 93.833336 236.099091 110.2192 236.141769 36.165321 236.164093 46.25 236.193039 69.308823 236.247681 71.666664 236.295181 63.964287 236.321945 95.240082 236.346191 66.215424 236.390594 47.408333 236.436417 74.211205 236.492889 90.67308 236.517258 37.03125 236.545563 22.889706 236.606735 46.059212 236.678558 69.224998 236.708145 34.111111 236.769272 24.694445 236.833862 42.787163 236.878677 75.53125 236.909134 76.668648 236.971817 31.125 237.004868 29.875 237.050247 129.365662 237.139526 138181.484375 237.206482 8138.210938 237.662872 273.747498 237.695999 286.737976 237.727646 157.260132 237.749588 138.202423 237.784775 193.099106 237.856903 141.178024 237.891083 30.128969 237.935684 80.679863 237.976028 108.981644 238.035278 69.936378 238.084763 375.508972 238.142014 10707.293945 238.24675 76.644798 238.292236 124.879524 238.41452 125.077347 238.43454 64.333336 238.492233 107.760414 238.565613 31.049999 238.629929 64.004997 238.699142 59.68182 238.751099 63.337276 238.782623 44.266666 238.830933 58.578949 238.918655 49.03125 238.95932 19.666666 239.011368 18.004999 239.045288 91.002907 239.136917 33.662163 239.180008 36.0 239.221985 24.083334 239.264221 17.333334 239.30748 39.041668 239.32283 27.075001 239.432144 16.796053 239.57106 14.204545 239.720596 92.916664 239.764725 40.135868 239.811172 20.53125 239.99646 30.083334 240.045181 27.0 240.255447 17.363636 240.282516 21.306818 240.379913 31.094696 240.417236 24.004629 240.530991 41.115742 240.589493 41.555771 240.63736 53.964287 240.658737 61.406914 240.679047 86.002449 240.70961 131.870132 240.74353 67.146736 240.801727 53.471153 240.824158 80.005432 240.854828 71.157051 240.877594 61.002193 240.904724 97.382355 240.939316 51.03125 240.985229 80.173615 241.019211 56.044998 241.081207 28.1875 241.122253 45.041668 241.175034 29.693966 241.230408 41.008335 241.263016 32.208332 241.291916 29.556818 241.356873 34.01923 241.421829 56.778847 241.464951 42.573978 241.49321 60.289288 241.545975 35.111362 241.567566 20.1 241.606491 95.278412 241.662216 35.777779 241.713272 18.918478 241.740921 19.075001 241.778488 47.025002 241.83046 77.063774 241.891876 74.168922 241.926208 60.473682 241.973679 37.349136 242.004242 160.070206 242.034454 107.003204 242.098434 59358.898438 242.165787 2740.039795 242.408508 274.658447 242.464539 121.911873 242.504639 230.668518 242.548035 96.899574 242.584244 73.261864 242.655106 203.988922 242.710617 85.087624 242.753647 25.413513 242.810791 137.320175 242.887665 58.307205 242.934708 111.113205 242.953598 91.089996 243.034805 41.048912 243.101501 3882.050293 243.171036 124.546715 243.215881 24.124352 243.269531 127.610168 243.289307 76.245689 243.333603 19.038794 243.371201 18.625 243.461685 18.163462 243.480423 72.050003 243.556732 53.099998 243.599594 19.0 243.667114 23.083334 243.69191 29.07622 243.716354 20.375 243.745316 59.810001 243.757172 50.023937 243.799103 59.816666 243.827744 14.027778 243.875961 29.440218 243.968979 20.100807 244.007019 41.223213 244.06102 49.190475 244.124176 22.148809 244.240128 19.049999 244.311874 15.694445 244.362091 29.805 244.994751 33.041668 245.764481 34.779411 246.578598 19.125 247.456451 23.125 248.039642 15.004311 249.372879 16.0 253.094467 46.002453 254.653046 17.720238 266.097656 208.644638 267.601593 60.763889 271.29303 14.471154 283.460999 42.29657 283.496307 21.782408 284.072784 78.462914 284.10849 990.320923 284.42334 36.422413 285.108063 125.166283 285.405334 15.041667 287.463837 19.111111 298.416382 23.0 313.387512 42.349998 317.112915 168.096344 317.14502 4023.635498 317.218719 81.632812 317.242615 37.00658 317.286652 59.960228 317.341675 53.058964 317.439575 21.25 317.467743 23.778847 317.881897 51.013157 317.978851 30.532894 318.036072 22.004999 318.14743 359.061554 319.347839 19.339285 333.298004 68.960228 335.155914 1021.865234 335.237762 31.0 335.296448 35.33654 335.378021 23.226852 335.590698 37.555557 336.168427 17.008333 336.31546 17.818182 377.165131 190.529007 377.367493 16.9 377.832886 21.053572 384.956665 20.375 514.15564 23.164474 651.848755 21.480263 657.815063 15.625 1168.115845 17.571428 1287.408691 21.245001 1318.261841 40.615383 END IONS BEGIN IONS PEPMASS=411.185 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688467 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CCCCN(CCCC)c1c(cc(cc1C#N)S(=O)(=O)Nc2ccccc2)C#N INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722073 SCANS=78 107.647758 16.008333 108.042618 48.633774 109.050774 135.817184 117.039597 54.017857 119.456169 7.013889 120.078308 200.703705 128.035767 115.002274 129.043732 262.692169 131.072098 15.03125 132.065308 46.333332 132.113739 6.0 133.087906 78.442307 133.119354 7.041667 133.219711 32.308674 133.621353 20.482143 142.041504 133.048462 142.077606 11.0 143.131287 15.625 144.056564 486.733948 144.683701 24.027439 148.108902 57.315788 149.117386 58.134434 155.777832 9.556818 156.013336 48.0 156.057358 609.387878 156.110046 17.799999 156.41185 20.007353 157.075958 142.712036 157.992996 20.25 158.03566 1054.046997 158.074844 86.14959 158.102325 13.083333 158.136246 6.625 158.293045 30.681452 158.437286 9.0 158.49649 7.2 159.121155 24.003048 162.788956 9.240385 164.551498 16.005953 167.748871 25.066668 169.037079 89.017311 169.066574 372.19754 169.134796 31.053572 169.198349 20.349138 170.068893 252.78096 170.136459 6.05 171.063965 126.001259 171.089325 91.454544 171.118073 6.011364 181.074097 330.858337 181.108154 27.0 181.178497 6.25 181.211166 47.958332 181.290848 19.692308 181.309525 14.053572 181.346649 27.183823 181.411163 9.680555 181.5755 13.25 181.792572 10.471154 182.083481 4909.013672 182.138672 118.019737 182.162796 55.215427 182.207306 26.844999 182.224228 17.183823 182.289459 44.183823 182.389923 62.796051 182.484268 12.375 182.503021 34.666668 182.534256 10.166667 182.648087 6.333333 182.741135 24.004311 182.821869 10.556818 182.886917 37.42857 182.924652 95.0336 182.952667 9.0625 183.088593 654.092773 183.159943 34.473682 183.190536 7.625 183.310638 9.086538 183.73381 12.666667 184.085419 28.066668 184.230331 10.321428 185.019745 15.059211 185.663635 10.2 197.034988 36.113636 197.064178 205.143707 197.161621 9.0 197.264557 11.571428 197.963898 36.197582 198.027222 5.013889 198.066391 13.005 198.102203 3245.408447 198.162323 79.760414 198.198624 10.5 198.247589 20.015625 198.283432 24.720589 198.306137 16.013889 198.321182 23.6 198.345413 13.166667 198.3703 35.125 198.517441 84.099998 198.605484 31.25 198.626526 14.694445 198.708313 26.644737 198.813812 27.515244 198.850571 33.030407 198.865799 12.2 199.004166 22.942308 199.048477 60.666668 199.110306 3541.942139 199.198303 51.375 199.257965 28.002907 199.293167 51.805328 199.390579 22.19758 199.529114 35.083332 199.842804 16.038794 200.11882 297.000977 200.167847 14.408334 200.322388 10.666667 200.45282 7.347222 200.738586 38.680557 201.120926 268.000854 201.202515 7.05 202.730515 60.720238 205.005371 60.027779 208.014618 73.153847 211.11084 522.453613 211.55751 24.226852 212.115814 32.485294 212.834503 19.111111 212.946274 9.142858 212.978851 50.716835 213.312103 9.375 214.025375 141.313217 214.0979 1328.079224 214.156281 29.132353 214.179184 6.375 214.339447 12.321428 214.446884 17.208334 214.962906 18.225 215.100662 103.864723 215.614853 15.076923 215.717514 12.675 215.834579 15.025 218.065109 31.796053 219.108353 12.0625 220.10527 67.347824 222.717377 60.215 229.048111 113.898148 229.117462 8.011364 229.686554 31.003378 233.080902 69.125 233.107422 150.740128 233.147797 17.027779 235.096451 583.628967 235.197479 6.125 235.272171 12.1 235.307205 25.205 235.330139 9.25 236.094971 69.289383 246.073471 533.449707 246.158081 21.720238 247.095413 96.243904 247.153992 5.333333 250.126617 44.544491 254.160477 43.55682 257.181763 50.120098 260.038757 43.032257 260.405273 28.805 260.600739 23.337963 260.696259 9.556818 260.818665 42.570946 260.937164 32.240383 261.112854 49.011364 261.291321 27.328947 262.064026 4874.375977 262.152435 60.017307 262.192871 14.5 262.463135 28.360294 262.608917 11.066176 262.687897 16.053572 262.849121 16.075001 263.032959 9.041667 263.066833 164.654709 263.125061 10.75 263.528717 15.125 264.404816 18.307692 265.628204 10.321428 270.164581 40.003571 274.133392 288.009888 274.447571 19.375 290.155975 36.135868 290.213684 7.009615 291.160339 159.385483 291.24054 20.086538 297.339386 17.004999 299.058502 968.000183 299.159119 7.2 299.171936 37.476696 300.057098 47.285378 301.066071 121.545456 301.718079 6.125 310.062103 176.05899 311.059448 105.060814 311.131226 6.0 311.236053 54.009258 313.071838 131.810715 313.567841 59.206898 321.096039 61.035713 323.541656 21.25 323.7771 22.086538 334.509644 12.125 335.913849 27.032143 336.002014 56.055557 336.045593 37.222828 336.105011 23.045 336.171722 91.755432 336.210815 52.939518 336.240051 83.532898 336.341278 47.241379 336.372925 8.0 336.553558 9.8 336.767609 5.225 336.813354 9.240385 336.895721 104.24324 336.985748 6.0 337.062408 12.007353 337.1409 18.480263 337.24765 16.005953 337.297241 8.125 337.503021 19.844999 337.525024 34.537792 337.696075 47.281979 337.981018 133.380005 338.021301 43.010868 338.09613 16761.595703 338.170197 404.347443 338.220398 129.056244 338.254242 66.520164 338.292053 114.469444 338.369446 168.112503 338.403595 64.692307 338.460724 57.529411 338.514587 58.708332 338.536499 51.520161 338.578003 76.875 338.602814 62.80357 338.689728 88.784088 338.721588 114.007576 338.802704 72.008331 338.827606 12.03125 338.922577 47.240383 339.009644 70.410004 339.026154 37.015625 339.098602 1984.49353 339.184906 41.605 339.256622 6.25 339.340118 11.28125 339.405365 34.657608 339.455048 47.449467 339.551636 15.363636 339.654205 42.155769 340.052704 24.337963 340.105682 299.819885 340.475403 12.0 340.577515 41.390625 340.822144 34.215519 340.944214 31.347221 341.103149 14.45 341.503296 19.006578 342.029358 6.446429 344.291962 72.422417 353.017426 23.013889 353.46817 15.0 353.635498 11.471154 353.996887 24.671297 355.122437 3065.455566 355.240143 14.75 355.279846 28.125 355.317841 28.53125 355.346039 56.219593 355.406891 18.148809 355.439484 69.04808 355.669312 10.008333 355.795776 38.23077 355.846497 21.094696 355.879272 23.173077 356.125 550.882324 356.187836 14.0 357.844391 32.028847 357.924591 17.004629 384.132874 153.230774 386.792023 8.011364 408.307281 11.471154 408.495941 13.45 408.525757 17.173077 408.645294 26.235466 408.953918 9.556818 409.000061 17.075001 409.041595 22.242647 409.348877 5.625 411.18454 2603.023682 411.293945 12.035714 411.330963 7.5625 411.428131 14.444445 411.503662 16.208334 411.521027 34.49128 411.63974 12.183824 411.689514 51.791668 411.815613 36.289288 412.013916 10.0 412.074677 33.901318 412.126526 101.714287 412.188446 145.440475 412.275757 30.0 412.325897 5.041667 412.457336 28.240385 412.501801 18.918478 412.769867 28.0625 413.105438 45.138512 422.399353 5.625 445.095642 14.889706 END IONS BEGIN IONS PEPMASS=400.016 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV032995 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=FC(F)(F)c1ccc(CN2C(=O)COCc3ccc(Br)cc23)cc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722074 SCANS=79 109.043716 143.518677 119.072571 201.204163 145.050079 133.850662 145.095261 8.035714 146.274338 43.013157 147.067657 1284.005005 147.11409 50.289288 147.13797 62.508804 147.206955 9.8 147.239227 10.017858 147.273911 5.225 147.328247 15.444445 147.34079 20.004629 147.395691 24.025 147.641373 29.455645 148.070831 273.090912 148.161179 7.0 148.780106 15.022727 148.996597 6.125 158.026154 12.25 158.297913 25.942308 158.320221 16.011364 158.389236 31.644737 158.411224 37.3125 158.450256 15.102273 158.494919 12.2 158.52948 12.011364 158.786911 21.025 158.884506 13.066176 159.04216 9341.757812 159.138962 50.03846 159.17691 32.03125 159.207901 57.025002 159.229691 43.0 159.256943 77.29657 159.301483 26.0 159.32753 43.025002 159.341003 34.041668 159.385361 11.083333 159.415588 39.666668 159.439087 45.320122 159.512222 20.226852 159.521652 7.017857 159.572067 47.285713 159.613159 28.055555 159.631805 5.083333 159.66098 33.5625 159.670441 29.0625 159.736542 19.226852 159.843719 24.083334 159.900024 44.889999 160.044098 98.217781 160.217117 17.307692 160.25769 12.680555 160.793427 30.840117 161.029617 37.5 161.340927 33.84375 161.86058 34.5 161.875412 59.708332 162.573975 30.017857 175.03685 25.142857 193.960724 325.669464 195.976578 13.022727 196.976669 61.07143 209.952927 105.380745 222.946289 30.160715 223.970932 481.8302 224.036316 12.225 224.183899 51.30616 224.974976 38.408333 239.961548 82.900002 240.964554 47.375 253.975357 41.25 273.073578 109.291664 273.108856 12.0625 281.088867 32.765625 291.081116 82.858765 291.12735 5.0625 303.086914 132.11615 319.977051 90.852562 320.044037 9.284091 320.60022 10.471154 321.096405 140.490189 321.177612 5.0625 321.191132 7.347222 339.993927 47.089287 342.007996 199.790604 342.431885 9.8 370.000336 162.537247 372.013275 29.65407 380.007385 38.0 382.011505 62.674999 382.338348 34.223682 382.411987 6.125 398.324432 51.967106 399.373138 6.011364 400.015228 959.000305 400.158783 62.142857 400.395813 11.005953 400.548798 37.066666 400.743683 31.349138 400.768341 15.25 400.959839 57.032257 401.014496 148.111115 401.482635 20.041666 END IONS BEGIN IONS PEPMASS=490.289 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV676063 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CCCCc1ccc(NC(=O)Nc2ccc(O[C@H]3CCCC[C@@H]3N(C)c4ccccc4)c(F)c2)cc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722075 SCANS=80 102.046005 20.222826 103.054131 54.905487 104.300804 20.454546 105.058151 35.055557 106.029045 131.038559 106.064919 834.891357 107.072968 1597.525879 107.122154 34.107758 107.52224 34.011364 107.547493 23.032143 107.601799 54.097828 107.717789 63.005436 107.739021 21.6 107.789696 64.053574 107.854385 16.071428 108.041824 131.760422 108.080841 15635.710938 108.124329 518.05835 108.138878 263.21582 108.167755 111.40625 108.187202 61.016304 108.209351 43.204544 108.23246 34.901318 108.243706 32.361111 108.289093 55.599998 108.310112 25.160715 108.338364 48.041668 108.368065 46.23148 108.387558 34.0625 108.443123 51.3125 108.463242 25.5 108.51297 29.011906 108.542503 14.009615 108.567337 13.0 108.592346 40.469444 108.629585 15.125 108.643402 30.285715 108.662369 30.28125 108.741447 13.011364 109.083961 777.172302 109.112373 50.244999 109.129883 17.532894 109.548622 25.004629 109.570145 16.05921 111.048088 313.148865 111.820778 19.166666 112.05629 480.843872 113.057373 38.25 115.0532 184.266663 115.082138 15.004311 119.414711 20.020834 119.585564 44.654068 119.619568 17.363636 119.964844 28.889706 120.06134 143.485214 120.080994 9496.928711 120.126312 299.042114 120.16391 35.041668 120.184792 27.778847 120.209358 77.125 120.25573 21.692308 120.279228 51.778847 120.313805 66.739754 120.347466 29.285715 120.362747 16.125 120.390022 59.532608 120.454063 24.291666 120.481041 18.03409 120.506523 21.242647 120.545708 16.049999 120.622833 15.333333 120.66378 15.675 120.790466 31.11574 121.084625 614.11792 121.19236 42.012501 121.288895 28.160715 124.05925 59.336113 124.567291 50.510246 125.301849 68.355553 125.338264 17.799999 125.375259 23.035715 125.417313 45.432144 125.458504 26.25 125.481148 25.165323 125.523399 18.321428 125.542175 34.113636 125.578377 44.125 125.638985 26.777779 125.692497 67.070206 125.765945 34.44643 125.796669 53.002274 125.839676 44.004032 125.859253 26.760136 125.909981 14.075 126.008743 129.128571 126.035057 43178.5 126.081688 1769.691284 126.188667 29.625 126.207993 13.858334 126.250618 72.663612 126.29303 34.504959 126.32692 139.249893 126.351288 63.986938 126.364082 37.768791 126.394035 45.213234 126.403282 45.816666 126.436508 156.222397 126.466049 54.532894 126.492661 64.097221 126.509789 50.807301 126.54213 44.846336 126.568947 71.061569 126.582336 34.125 126.606895 29.557692 126.621483 63.683334 126.649155 40.451447 126.676178 13.5 126.702446 20.666666 126.730042 42.942307 126.756683 114.25 126.797523 19.011364 126.844971 49.011906 126.883476 34.083332 126.915268 14.059211 126.934868 42.022961 127.037956 1994.140503 127.084702 49.041668 127.112793 70.136108 127.154465 25.004999 127.178001 61.244999 127.237488 16.9 127.29966 36.18182 127.356918 40.361111 127.41745 27.889706 127.451538 34.015625 127.566078 20.446428 127.924545 16.125 128.050262 3329.46582 128.101364 90.160713 128.134735 45.291668 128.169876 70.56514 128.185699 52.125 128.212463 114.390244 128.282837 42.573978 128.310455 36.530659 128.338043 33.010418 128.410233 35.796051 128.436615 44.398586 128.452377 13.075 128.511993 19.568182 128.547028 26.0 128.623947 23.5 128.748886 45.474056 128.820557 39.285713 128.843231 61.547298 129.052078 58.1875 129.066711 82.288269 129.14978 17.666666 129.163101 40.321808 130.064117 176.79953 130.090836 18.240385 130.697449 23.75 131.073486 163.600006 131.856094 16.625 132.082718 129.297531 138.035339 145.680145 138.056915 35.094696 138.077682 15.03125 139.373077 13.675 140.049957 2239.512939 140.100006 49.289288 140.242905 13.25 140.300064 36.89352 140.319717 75.816666 140.41774 21.055555 140.739578 17.183823 140.788986 33.150002 140.810318 19.166666 144.07962 108.725914 144.118774 23.183823 144.236954 13.083333 145.085571 15.0 146.095901 933.605652 146.14772 22.038794 147.098099 144.207764 148.112885 61.265625 148.334503 15.125 148.419235 16.005953 148.728104 47.244999 149.120697 156.48027 149.171082 33.125 149.397598 22.480263 149.472214 26.160715 149.660004 27.942308 149.81311 44.049419 150.127502 8744.375977 150.253891 25.529411 150.296707 50.901318 150.328888 51.205002 150.351944 68.800003 150.396637 16.066177 150.431763 40.67857 150.468292 23.694445 150.50325 14.28125 150.57637 47.280174 150.743286 20.125 150.844971 27.004629 150.862061 26.0 151.13031 666.604675 151.276611 84.05114 151.519669 15.45 152.051437 112.859695 152.078018 17.125 155.833588 22.367647 167.073059 68.358047 170.53624 119.402374 171.103989 149.307968 173.120209 417.364532 176.106964 131.313629 176.488464 23.148809 183.269043 29.890625 185.891556 25.6 186.127502 339.905487 186.171524 16.004311 186.596832 25.520834 186.799744 25.006578 186.869843 30.100807 187.005463 95.259262 187.037903 107.001808 187.060074 148.544495 187.082626 125.330643 187.124725 200.455582 187.149689 159.662231 187.193069 125.19104 187.241089 161.669113 187.260361 103.090912 187.302795 29.458334 187.31839 60.285713 187.351852 112.9375 187.374893 29.458334 187.406052 61.337963 187.43689 60.537792 187.473831 34.020832 187.489365 56.0 187.517227 40.297619 187.550964 42.0625 187.60907 16.799999 187.641083 17.007353 187.671646 74.25 187.729065 86.561043 187.778305 25.225 187.797241 34.666668 187.878357 48.125 187.898544 33.685974 187.933685 29.693966 187.970047 31.016666 188.008484 22.148809 188.03421 136.095245 188.065063 65.037041 188.143753 111998.304688 188.577591 86.873016 188.625824 37.733025 188.66925 66.327812 188.712189 175.289429 188.73732 114.884201 188.778275 100.298386 188.810181 120.710541 188.871338 43.793549 188.889862 51.667114 188.912949 40.242638 188.973267 55.83073 189.005112 44.416668 189.019974 46.685898 189.04216 23.773874 189.074265 82.564026 189.111694 74.213142 189.146606 7192.67334 189.202896 200.224365 189.257507 107.016541 189.293854 45.688175 189.328735 116.760056 189.358978 71.755951 189.402496 72.510246 189.462524 47.322369 189.507126 82.263161 189.546417 121.111267 189.563065 58.612499 189.609711 19.440218 189.647827 19.125 189.677231 35.61338 189.698303 35.875 189.77272 72.013885 189.811035 56.037037 189.870255 88.698112 189.882355 76.275002 189.924011 38.599998 189.951279 50.689999 189.969299 46.014706 190.002701 22.100807 190.03215 18.5 190.060242 26.045 190.100922 303.468292 190.150726 35.08654 190.608536 13.892858 190.747345 25.640152 190.784119 32.015625 190.818832 19.349138 190.862106 15.482142 190.883072 14.041667 190.959976 14.041667 191.044769 22.083334 191.140961 13.027778 191.162598 25.75 191.333481 43.778847 191.675232 18.107759 191.747574 17.657608 192.051224 48.346153 192.125061 72.325584 192.375381 14.008333 192.45549 19.125 193.185791 19.0 196.585571 38.209999 197.557419 18.405001 199.277542 13.0 199.822983 15.0 202.428207 13.444445 206.097977 179.004715 207.004578 16.53125 207.147842 16.245001 207.434616 45.003204 208.112823 4881.044434 208.225876 26.25 208.25383 17.225 208.305786 18.005434 208.346039 30.011364 208.40155 38.190475 208.427963 45.125 208.532516 23.035715 208.553345 18.200001 208.576889 18.0625 208.788452 56.213383 208.798737 21.035715 208.829407 43.964287 209.114929 316.037506 209.261871 34.075001 209.286438 22.005434 209.521149 15.041667 209.593613 33.066666 210.703247 16.173077 210.814224 28.045454 216.313889 23.339285 228.443573 59.072674 231.528412 39.570652 232.929581 23.020834 233.110245 24.291666 233.643036 39.130436 234.091232 695.834534 234.190704 35.224998 234.878693 21.339285 244.717682 14.333333 246.375366 18.450001 273.099213 110.90023 279.02887 33.603573 286.151367 199.625 287.153076 473.135498 287.222168 28.03125 287.393585 36.201614 287.49411 35.458332 287.530121 28.289286 287.598969 15.285714 287.960052 16.11574 291.513214 14.125 300.316772 30.765625 300.357849 18.694445 301.070557 16.006578 301.134094 891.735596 301.22757 24.0 301.293884 32.964287 301.379181 18.005953 301.426666 13.5 301.45285 28.339285 301.524078 52.165539 301.560242 51.778847 301.596954 55.837688 301.625488 45.135868 301.704742 15.048913 301.729309 62.595589 301.842896 83.001625 302.079529 21.100807 302.137177 132.804901 302.189362 25.102272 302.309814 35.81686 302.430359 27.076923 302.557129 18.011364 302.720825 13.025 302.756836 23.692308 302.818024 46.613636 303.150452 14789.185547 303.268097 80.574997 303.290527 50.00658 303.329956 72.757576 303.365204 70.735001 303.417969 94.449997 303.458618 70.00338 303.501709 100.00338 303.533661 72.125 303.55191 54.625 303.591553 35.5 303.620453 28.041666 303.651978 38.532894 303.670349 36.23077 303.696167 31.432142 303.725342 43.941177 303.757324 46.720238 303.814423 66.875 303.831268 86.633331 303.914948 57.523552 303.984558 35.208332 304.06778 56.083332 304.152313 2345.243408 304.217621 78.396736 304.284546 19.045 304.509125 27.004032 304.59552 27.785715 304.643127 28.1 304.709412 14.532895 304.727722 36.077587 305.009155 19.125 306.826843 13.408334 306.985046 22.5625 315.150177 546.751221 315.188263 618.102112 315.372772 22.6875 316.18277 53.941177 316.257751 60.132355 316.318451 41.81818 316.412476 50.065788 317.165894 92.515961 321.414612 57.021225 325.274384 32.022961 339.07785 23.008333 339.244141 37.028847 339.374359 64.71196 340.154663 24.066668 341.165466 2560.898926 341.216797 140.34259 341.270233 25.570652 341.400604 22.125 341.486206 36.796051 341.596008 52.599998 341.741394 31.03409 341.805756 47.017307 342.05661 21.416666 342.167786 355.592102 342.872833 23.520834 363.209991 89.671295 375.304565 72.801666 377.365417 41.0 379.32312 153.010513 379.966675 36.222221 380.176392 79.33532 380.712891 18.482143 380.761414 105.5 380.814819 52.004631 380.849213 30.515244 380.898071 38.265625 380.934448 36.326923 380.971466 31.25 381.019348 80.013885 381.06424 99.025002 381.100128 49.037037 381.154785 44.011364 381.222351 16.164474 381.380463 55.260418 381.416931 39.400002 381.480469 32.515244 381.575989 50.260418 381.60495 21.240385 381.698181 13.006579 381.739136 22.560184 381.758972 20.009615 381.850983 26.5 381.891296 27.148809 381.935852 14.532895 381.990356 16.0 382.07196 14.03125 382.122711 29.245689 382.196808 76.00219 382.241974 31.01087 382.827362 15.625 383.09082 47.782406 383.213287 30014.802734 383.417999 64.89286 383.466095 56.704933 383.499756 122.509476 383.53244 113.766602 383.572174 83.836731 383.636444 125.591972 383.689514 92.94931 383.752777 58.761364 383.797852 39.164772 383.840973 97.043587 383.88736 68.585747 383.951721 69.561874 384.009277 66.433884 384.065552 22.27663 384.093781 76.880386 384.144928 64.865135 384.171234 151.610016 384.215973 4132.737305 384.314667 112.765999 384.347229 45.501038 384.375275 14.416667 384.427185 34.525002 384.461121 40.806034 384.543091 44.309525 384.570068 29.75 384.596649 55.245689 384.742706 38.012501 384.762817 50.219204 384.85611 60.227272 384.965515 24.889706 385.090454 21.416666 385.228668 38.482143 385.274811 39.325001 385.383179 27.125 385.657654 32.173077 385.807648 22.016666 387.298798 28.799999 387.436371 16.9 388.059448 24.066668 388.429321 24.259615 389.108429 14.005435 465.808411 24.432142 470.277496 134.809784 471.279175 60.580357 475.120178 29.347221 480.298706 60.129032 481.419922 20.521551 482.749054 22.222221 484.064209 52.142441 486.950897 53.005951 486.983215 42.645 487.0224 37.840115 487.090424 102.14286 487.208679 103.222221 487.283661 110.414215 487.362793 87.004311 487.395813 116.823532 487.451569 74.787163 487.531586 65.71627 487.581024 125.100807 487.676697 119.094696 487.7341 168.371216 487.787323 151.350006 487.87677 111.586037 487.910126 134.587204 487.989258 73.222565 488.054443 95.102943 488.125946 82.471153 488.168854 65.264709 488.245972 78.675003 488.317932 151.467468 488.354828 163.048462 488.387939 87.778229 488.433319 70.520836 488.522186 30.349138 488.574127 58.25 488.631958 61.969826 488.668884 68.447289 488.714539 74.015846 488.761749 29.666666 488.808655 68.803574 488.845398 40.038792 488.891296 18.405001 488.985565 34.81818 489.018433 47.285378 489.047241 57.960106 489.101288 69.022057 489.144958 42.089287 489.214447 20.041666 489.284149 24.782408 489.445496 50.986938 489.514587 30.014706 489.585449 23.222826 489.612396 63.537792 489.651794 41.0 489.768372 34.926281 489.846771 16.0625 489.914948 25.347221 489.942505 26.148809 489.96936 33.173077 490.026611 20.0 490.146454 27.013889 490.287476 121651.953125 491.004089 147.809082 491.091156 209.943863 491.289856 18216.255859 491.544556 187.320694 491.651276 78.860161 491.741547 127.08374 491.817261 192.432373 491.896118 69.021469 491.960754 58.814682 492.022705 127.372658 492.078857 86.134285 492.112274 61.268429 492.170197 112.126831 492.197205 76.189026 492.288696 51.595589 492.324921 41.236328 492.356445 70.690994 492.398621 202.238754 492.498016 27.165541 492.56131 57.208332 492.582886 52.246952 492.652527 39.55682 492.712708 19.125 492.750061 34.57143 492.804077 82.603569 492.825592 54.160713 492.89975 64.135002 492.951538 39.894737 493.049255 28.200001 493.088165 41.361111 493.110596 33.671295 493.194824 67.920921 493.225922 19.920454 493.265198 57.78125 493.417236 49.03846 493.448822 36.80357 493.5177 48.028572 493.58725 44.325001 493.662659 34.556034 493.86554 39.18182 493.919647 25.160715 494.058838 18.13587 494.116394 30.840117 494.163727 28.163462 494.182739 52.408333 494.21347 26.285715 494.251526 37.720589 494.360779 42.272728 494.468811 16.291666 495.231079 14.75 495.406128 26.142857 495.535461 23.183823 495.622803 30.289286 495.854523 30.761906 496.486359 16.625 497.048279 30.026163 497.369873 24.020834 497.904541 15.1875 498.421112 13.284091 501.20993 45.049999 505.882904 14.00463 506.382477 25.444445 509.897766 44.387821 509.9758 32.190475 516.841858 17.008333 530.284424 18.556818 542.023987 27.09375 623.107849 14.00463 1061.571655 21.84091 1245.025024 18.654411 1686.074585 22.03409 END IONS BEGIN IONS PEPMASS=402.173 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688372 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=FC1=C(C=C(NC(=O)N2CCCC2)C=C1)C1=NC2=CC(=CN=C2N1)C1=CC=CC=C1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722076 SCANS=81 115.054153 611.129944 115.478165 37.490002 122.001244 50.721153 126.048424 106.025002 140.047073 103.020409 142.06543 685.108582 148.041779 127.675674 152.048279 79.05114 158.953903 134.280701 163.020737 48.892857 168.067276 143.724014 169.074738 357.691254 169.370422 50.213028 183.036469 105.939392 198.047485 223.030823 205.046326 85.573532 208.046097 120.115738 210.047745 308.009094 226.136658 61.684212 250.573837 45.728447 253.056778 185.523544 255.090347 53.0 256.079681 86.179794 262.084351 73.284088 282.09259 105.055557 283.092377 60.09375 309.281525 52.033333 312.092743 69.001923 315.436859 118.0 316.852936 38.11842 317.888977 65.05114 328.850616 68.900002 328.931702 60.473682 329.013702 278.835114 329.066315 281.882812 329.093658 311.453308 329.122955 276.246613 329.152191 307.545807 329.244843 468.800934 329.276764 325.24884 329.304138 264.777954 329.344299 335.182678 329.381866 255.522385 329.431396 151.325577 329.475372 222.432434 329.536713 123.757576 329.569641 136.73558 329.611053 69.764832 329.631073 100.006577 329.731812 123.066666 329.768463 110.189186 329.842773 89.047623 329.87323 126.289284 329.910278 113.29657 330.003265 194.029221 330.054565 139.035721 330.135254 200.440063 330.245331 162.810974 330.299469 83.013885 330.347778 111.349998 330.374542 86.612503 330.414124 110.840912 330.440643 71.111366 330.51297 74.224998 330.54306 140.116379 330.569427 103.235291 330.610138 53.003204 330.666504 110.723404 330.69632 115.013885 330.79126 161.047104 330.837616 69.510414 330.897827 56.456818 330.933838 51.045456 330.987427 94.125 331.040649 327.301636 331.100342 334638.6875 331.179688 23685.394531 331.671997 285.755737 331.744141 314.032257 331.786835 187.584229 331.811462 112.902542 331.856812 324.164124 331.907166 272.186401 331.960236 123.071266 332.004761 289.080109 332.102753 35287.667969 332.340912 248.190292 332.412598 174.246109 332.445526 73.824692 332.472412 127.157898 332.546906 158.263412 332.626373 249.974854 332.658752 142.49852 332.704193 131.880112 332.774475 78.614784 332.825684 127.904282 332.873016 88.051857 332.919617 61.645168 333.002167 62.900002 333.056122 78.070206 333.097107 213.113434 333.170135 88.106346 333.215729 48.238808 333.259674 49.583523 333.306213 66.147385 333.343872 78.208336 333.472443 47.166668 333.522705 88.064285 333.565094 73.383293 333.603851 84.304245 333.630554 67.277328 333.648438 45.049999 333.739502 111.89286 333.812622 70.165543 333.858612 49.621925 334.052032 45.400002 334.294647 36.133064 334.494659 55.333332 335.085968 56.148148 336.91156 61.320312 340.323029 57.858765 397.352905 40.551472 399.537109 51.5 399.573486 51.469444 399.634369 114.75 399.672607 135.247955 399.709106 85.571426 399.792694 181.241379 399.832977 82.111366 399.863556 101.642044 399.902802 105.043266 399.949615 102.360291 400.018036 38.328949 400.052673 39.0 400.142517 37.400002 400.17804 79.34375 400.201355 41.102272 400.270447 44.035713 400.304871 47.695652 400.355713 94.391304 400.663483 68.094696 400.772125 62.019737 400.815277 94.185349 400.888062 71.568184 400.925201 34.244999 401.572968 76.151123 401.797363 63.40625 401.997253 86.002274 402.17395 62788.5625 402.260834 3163.644287 402.592072 203.358734 402.624176 195.567978 402.687927 202.959885 402.780701 123.538582 402.866211 102.995049 402.963989 175.258331 402.996918 57.314873 403.038147 43.46875 403.085632 144.538467 403.176331 6580.041016 403.318665 230.288422 403.345245 79.389664 403.378265 47.785511 403.412201 43.301929 403.460602 114.905823 403.598785 62.696266 403.722321 43.0 403.804077 150.511368 403.878143 38.680935 403.948151 60.470589 404.007416 114.263161 404.067169 114.008621 404.104156 94.5625 404.318176 46.375 404.383423 42.796051 404.472168 39.089287 404.878021 42.002659 404.918549 47.521553 405.060059 39.195312 405.291168 36.0 406.084595 47.81686 407.142303 34.0 407.809143 53.333332 408.08194 81.880432 1601.49646 132.976746 END IONS BEGIN IONS PEPMASS=361.166 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688362 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COc1cc(cc2cc(oc12)c3ccc(cc3)C4=NCCN4)C5=NCCN5 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722077 SCANS=82 193.063522 174.348602 193.099274 18.007353 193.133118 8.035714 213.240524 25.125 276.591766 8.083333 289.111511 28.595589 315.121826 48.130318 317.111298 299.78125 318.121216 143.334396 318.148499 170.6875 318.214539 9.25 318.592773 17.125 325.394135 20.605 344.041534 24.066177 345.134949 20.78125 346.142609 1285.977905 346.28479 7.041667 347.142059 88.019608 348.054443 20.053572 348.81427 25.289286 358.861176 21.889706 358.899109 21.148809 358.936493 38.25 358.982361 12.680555 359.028229 16.799999 359.070587 21.875 359.151215 37.285713 359.235352 46.308674 359.283203 24.0 359.360077 14.05 359.426483 14.006579 359.532013 19.266666 359.585907 9.556818 359.690521 13.048913 359.940521 23.322369 360.033173 10.125 360.382996 36.640152 360.535278 45.615383 360.602692 15.111111 360.678741 13.5 360.713776 13.142858 360.953644 25.556034 361.16629 10700.058594 361.26474 174.735001 361.315582 72.00219 361.369415 57.737244 361.434784 90.01844 361.494202 25.266666 361.539886 41.408783 361.60675 77.290321 361.643829 11.920455 361.71225 27.351744 361.754425 15.285714 361.790771 16.28125 361.903259 52.011364 361.93924 18.333334 361.984314 10.208333 362.023285 14.03125 362.115479 82.533333 362.17041 1628.141724 362.274933 41.285378 362.44165 23.557692 362.567871 21.454546 362.593964 81.256409 362.625336 34.444443 362.725311 9.446428 363.332367 17.204546 363.806152 8.086538 365.659851 10.102273 366.064911 9.25 366.705627 10.125 374.171082 13.053572 393.860504 15.125 1130.523682 29.892857 END IONS BEGIN IONS PEPMASS=398.2 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688279 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC1=Nc2ccc(Cl)cc2C(O)(N1CCN3CCCCC3)c4ccc(C)cc4 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722078 SCANS=83 101.037048 43.337963 103.738243 26.556818 105.067017 191.014679 105.118828 9.375 110.237747 15.0 110.261879 25.520834 110.431435 29.761906 110.582191 24.5 110.782806 32.344513 111.215416 14.694445 111.406067 18.071428 111.46093 47.027779 111.503525 44.645 111.527222 123.173615 111.551254 92.571426 111.57132 46.016666 111.60643 100.375 111.645271 89.965515 111.673752 45.244999 111.689423 39.1875 111.70591 22.5625 111.720871 31.339285 111.742744 14.008333 111.765068 28.556818 111.781258 105.125 111.80307 39.583332 111.827896 29.200001 111.85598 41.125 111.869179 64.017311 111.884018 51.011906 111.917046 10.102273 111.936913 71.889999 112.04966 14.375 112.112289 74662.132812 112.36441 43.01664 112.388229 162.380142 112.403473 138.5 112.434608 112.63636 112.444611 52.075981 112.464149 135.289032 112.48941 63.995331 112.53141 116.291664 112.551643 84.345589 112.571953 157.347229 112.621758 101.739754 112.670181 61.59951 112.709076 110.007156 112.721642 51.803921 112.747772 47.416668 112.776215 46.027439 112.809639 60.0 112.822121 75.911095 112.84269 23.204546 112.863457 23.445 112.906677 105.314102 112.95932 21.5 112.995964 91.781776 113.086105 44.349491 113.115646 3236.344238 113.166374 114.171608 113.197853 27.0 113.230324 43.56818 113.269447 9.556818 113.351822 22.901316 113.474609 26.333334 113.597969 24.03409 113.670288 16.875 113.683815 14.005435 113.71431 9.142858 113.748322 13.5 113.789803 27.375 113.805992 34.219593 114.02108 13.009615 114.061951 10.0 114.080238 15.796053 114.422615 13.28125 114.809898 15.444445 114.955185 45.209999 114.96508 21.408333 115.47451 11.059211 116.696114 20.625 116.786713 9.142858 117.070366 636.053589 117.114037 22.055555 117.275986 18.211206 118.357796 28.571428 118.541679 49.530659 118.655296 31.25 119.048363 1601.883179 119.08519 919.891174 119.133171 22.022728 119.144585 16.482143 119.160049 11.284091 119.475365 13.166667 120.011276 35.166668 120.033676 11.45 122.689812 10.920455 122.996254 140.444855 123.041771 10.027778 126.551216 18.014706 127.121246 197.003784 128.389069 16.5 128.428894 14.291667 128.562988 15.266304 129.115982 37.964287 129.139313 1531.717041 129.214691 11.0 129.519379 18.405001 129.879944 23.458334 134.093658 169.476608 144.462952 34.845001 149.018234 29.78125 150.010757 213.669449 150.153839 19.363636 150.281403 14.05 150.832397 37.034092 150.853165 9.347222 152.418015 25.0 152.451797 25.235294 152.516495 24.875 152.543213 34.722221 152.9505 10.006579 152.972015 27.011906 153.138748 4926.40625 153.190323 90.30867 153.208908 97.5625 153.234604 14.020833 153.273407 13.208333 153.300049 18.111841 153.36853 57.125 153.417709 25.25 153.44043 19.125 153.555054 28.670454 153.593872 40.454544 153.640808 56.063774 153.703308 27.408333 153.747986 76.444443 153.780792 8.333333 153.82811 33.57143 153.851074 35.810001 154.003693 118.929001 154.139725 93.414215 154.360825 17.4 156.016907 68.044357 165.065826 96.529663 165.593842 61.336113 166.075821 138.439194 166.607651 33.603573 177.269928 19.0 178.005325 158.235291 178.042099 109.447289 180.020828 1714.356689 180.074829 31.1 180.095016 15.666667 180.18013 12.75 180.253387 27.842106 181.357071 23.076923 181.408096 14.075 191.082977 71.446426 197.046631 42.049999 207.42955 32.142857 216.08049 71.138702 218.048447 11.240385 221.04892 81.060814 221.079742 11.208333 229.39563 13.125 230.074142 207.220383 230.246124 25.004311 231.359726 30.471153 233.679657 9.0 233.702774 57.14959 234.089874 67.125 236.106781 52.570946 237.129089 71.449997 237.162476 12.0 238.040543 80.372551 242.07193 168.182236 242.134399 12.160714 242.833328 15.375 243.383133 32.066666 244.086349 297.188049 244.149048 13.007353 246.062241 30.25 251.049805 57.032143 252.056259 88.009613 253.838181 21.235294 254.073441 831.090881 254.148941 12.009615 254.658813 25.009615 255.042419 232.205124 255.074768 86.056252 258.269379 23.0 259.123932 57.375 259.146698 26.671297 260.133362 31.446428 268.310883 9.160714 268.380096 8.008333 268.410919 8.0 268.461029 40.894737 268.488159 51.120098 268.527954 49.032143 268.55127 85.015846 268.614014 46.160088 268.674866 68.041664 268.710632 59.072582 268.836792 8.375 268.880798 28.240385 268.950684 46.291668 268.978943 37.387821 269.104675 13.595589 269.188324 55.066666 269.247101 20.016666 269.304199 11.142858 269.388977 25.125 269.688141 105.125 269.738281 41.0 269.755371 23.307692 269.783997 9.166667 269.829712 29.013889 269.878937 9.25 270.068207 31817.732422 270.318146 47.909454 270.352966 151.940353 270.390442 82.117645 270.422028 31.8675 270.454803 66.823288 270.481934 73.074799 270.531433 116.90683 270.576782 46.722221 270.651062 106.281975 270.697388 78.886353 270.725708 54.23077 270.801819 37.675278 270.829895 20.998856 270.869354 41.779411 270.916962 30.125 270.973907 30.058823 271.018921 59.449467 271.072205 3428.447021 271.144104 64.004036 271.180847 73.523811 271.222351 47.841217 271.300385 42.18182 271.378387 21.5625 271.437958 37.445 271.498688 21.025 271.569824 31.174999 271.598511 8.008333 271.66156 18.100807 272.08374 1313.66272 272.212341 38.142441 272.315674 16.038794 272.545593 25.560184 272.568329 19.107759 272.977112 9.160714 273.086487 152.029419 273.264771 15.284091 273.770172 36.036289 274.034973 23.160715 274.321594 13.25 276.459167 25.347221 288.634735 24.446428 290.778137 38.025002 293.393219 30.48077 293.526672 64.681664 293.745392 15.075 293.819794 10.875 293.920319 10.166667 294.172852 29.761906 295.100037 3784.898438 295.172699 42.005001 295.219513 23.4 295.267212 21.625 295.298431 25.322369 295.333313 51.107143 295.376038 44.083332 295.511627 29.25 295.597992 28.818182 295.644653 16.071428 295.674744 30.840117 296.103241 134.779419 296.336243 74.401924 296.373077 32.003571 296.597412 28.670454 296.788116 9.0625 307.906677 25.0 307.943298 8.0 309.697968 27.612499 311.083221 23.173077 311.148712 107.800003 311.18335 115.33532 311.284149 109.125 311.341736 57.013889 311.380249 94.875 311.458038 96.141304 311.498596 116.019608 311.542267 38.240383 311.586578 50.052967 311.609955 76.570946 311.675842 40.5 311.738892 22.375 311.77887 27.674999 311.826477 45.125 311.845764 31.027779 311.909821 42.111843 311.928131 31.25 311.953766 33.44643 312.002991 35.482143 312.054749 28.360294 312.145782 47.002552 312.182556 52.457142 312.231537 10.25 312.299347 11.0 312.342377 26.644737 312.388672 14.8 312.43399 33.094696 312.484009 18.568182 312.514771 9.017858 312.560699 20.125 312.619263 65.03125 312.643738 35.013889 312.693512 68.947365 312.747986 27.642857 312.80719 15.041667 312.833801 33.404999 312.947815 22.163462 312.993256 18.083334 313.024323 82.653984 313.110809 58244.964844 313.417908 87.21875 313.468689 126.3871 313.511688 167.141663 313.576355 124.807838 313.640442 85.497871 313.70163 105.032089 313.75116 177.177322 313.788086 167.030411 313.852173 69.451385 313.870819 90.688049 313.911469 57.712254 313.935028 27.011232 313.964935 41.089867 313.989655 40.746956 314.026398 80.721024 314.080841 157.115494 314.113312 7920.541016 314.18689 115.446426 314.243774 18.384804 314.267029 23.457516 314.31366 131.909271 314.353516 73.924393 314.430573 58.047619 314.473053 56.498375 314.511475 50.5 314.573334 12.603174 314.602997 27.160715 314.627686 47.573414 314.646393 18.4 314.707886 18.05921 314.78299 53.210526 314.837799 50.938831 314.873352 26.445 314.918793 17.102272 314.942657 33.307693 315.016571 9.102273 315.060944 11.778846 315.107697 64.41346 315.162262 20.680555 315.190186 22.020834 315.325226 29.349138 315.46701 68.446426 315.704254 9.680555 315.78891 31.0625 315.82254 12.360294 315.980591 18.003788 316.037231 31.779411 316.073364 8.166667 316.277954 41.03125 316.346405 18.595589 316.41983 8.086538 316.444641 10.013889 316.469666 20.75 317.001801 12.011364 317.12561 33.197582 317.404541 12.25 317.757965 38.224998 317.772125 17.25 319.023285 9.45 319.13443 9.284091 319.819519 35.094696 320.453735 13.666667 321.047455 13.166667 322.87619 10.075 380.189301 324.842102 380.259125 10.0 380.769073 92.30867 381.192322 178.266449 381.318115 19.01923 393.051331 35.310345 393.251282 35.038792 393.720917 48.215519 394.045532 13.166667 395.649323 19.568182 395.720062 35.625 395.819733 79.227272 395.871063 30.266304 395.912048 23.226852 395.958832 19.160715 396.064575 42.625 396.093384 12.556818 396.125031 13.556818 396.214722 17.25 396.242065 11.25 396.59903 18.005953 396.738251 18.480263 396.764343 36.025002 397.034271 22.326612 397.133179 70.63269 397.158844 55.247952 397.699646 17.532894 397.908234 10.027778 397.94986 28.27174 398.200134 18423.361328 398.348175 105.947365 398.42691 121.841835 398.562714 148.205093 398.624512 45.160713 398.657898 33.1875 398.716492 109.601189 398.755219 67.040001 398.776459 85.173615 398.803986 39.003788 398.845673 28.487904 398.880402 31.071428 398.911652 25.125 398.942688 35.112499 398.982086 20.666666 399.035553 56.779411 399.145142 54.892857 399.203369 2701.601562 399.297974 31.557692 399.359833 51.025002 399.392853 29.086538 399.432068 26.125 399.499054 36.045456 399.592346 18.480263 399.647278 54.010418 399.691742 35.671295 399.735504 21.041666 399.818451 18.360294 399.874634 23.0 399.999237 19.444445 400.088684 43.680557 400.19278 8.680555 400.215607 35.469444 400.354889 27.976351 400.573151 14.285714 400.904938 18.0 401.17691 56.798912 401.327484 36.0 401.532959 59.947369 401.580902 9.041667 402.955536 21.326612 404.402527 15.075 425.037445 20.28125 433.018494 8.680555 996.627686 15.408334 END IONS BEGIN IONS PEPMASS=403.084 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688271 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=NC(=N)Nc1ccc(cc1Cl)c2oc(cc2)c3ccc(N=C(N)N)c(Cl)c3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722079 SCANS=84 134.286545 40.013157 134.314774 20.025 154.007843 48.390625 154.325668 59.061275 161.108841 55.680557 171.078674 152.164474 178.996796 96.291664 193.625778 9.8 194.031464 208.136749 198.445053 34.714287 202.047241 265.75 245.992508 64.0 248.092026 132.336105 248.129395 15.208333 261.108521 145.695511 261.287354 12.086538 281.068665 64.640152 283.068695 65.662735 283.328522 27.028847 284.070312 114.199997 285.066559 152.111115 285.113647 11.225 285.14093 8.008333 297.090759 185.425735 302.011078 205.240005 302.186859 8.5 303.564728 19.0 305.051788 41.768616 306.329071 42.076218 308.057007 88.699997 308.845673 23.272728 309.062836 237.256577 309.117645 11.471154 309.234344 18.605 313.095612 24.086538 317.024567 533.446411 319.041748 55.209908 320.020935 13.059211 321.487671 54.898148 323.012177 12.75 325.08316 135.219513 325.130402 16.778847 326.090393 151.645157 326.180664 29.084459 327.008026 289.120026 327.538849 9.03125 328.011169 33.391129 328.35202 20.094696 329.012451 123.01786 330.334412 30.266666 332.129974 123.4879 342.018158 89.223686 342.063477 17.242647 343.032318 107.401001 344.03302 495.272369 344.114502 10.035714 344.185516 15.006579 344.20929 26.225 344.579346 26.760136 346.102936 41.671295 350.054199 199.041672 350.0784 319.284882 350.17395 7.041667 359.049469 86.889282 359.34256 20.008333 361.063019 864.648376 361.138092 26.75 361.17691 41.907257 361.210388 13.125 361.590057 24.007353 361.746979 7.0625 361.912445 14.075 362.058838 112.654411 362.104431 25.5 363.54248 16.027779 364.89032 22.375 365.10321 18.25 367.103912 761.333496 367.308441 13.125 367.987885 25.782408 368.112152 150.0 368.148834 28.240385 368.200714 12.164474 368.51416 23.164474 368.955444 23.005434 369.02771 532.440857 369.109161 31.0 369.156494 6.25 369.211548 31.520161 369.369904 8.0 370.036713 402.582672 370.125854 14.022727 370.19278 21.174999 370.306641 45.166668 370.346741 9.086538 370.372437 5.225 370.51416 12.25 370.853973 13.025 370.882843 32.008335 381.537415 12.1 383.555328 59.142242 383.7901 24.5 383.858368 32.190475 383.960419 26.125 384.57489 9.284091 384.656189 17.005953 384.935181 10.025 384.990601 7.05 385.070496 85.160713 386.055542 3636.947021 386.13324 38.532894 386.165619 22.15 386.24765 14.0 386.273102 56.219593 386.316193 29.125 386.367065 64.112503 386.423523 56.881096 386.477844 33.570652 386.540466 11.083333 386.575897 24.048914 386.604675 26.571428 386.630463 23.1 386.719299 39.111111 386.795197 26.560184 386.900055 28.6 386.918182 20.440218 386.96698 75.586037 387.061401 765.890564 387.15448 136.681458 387.281677 16.321428 387.333893 13.25 387.465698 8.0 387.704681 29.273649 387.938354 12.1 388.175507 18.777779 388.452484 17.164474 389.220825 13.03125 390.955841 9.0 400.447601 93.00676 400.530273 22.4 400.648651 26.782408 400.774567 19.560184 400.811035 44.375 400.95575 31.015625 401.003662 19.125 401.039062 9.125 401.192566 22.289286 401.498596 27.605 401.548035 19.003378 401.638672 13.066176 401.697937 6.375 402.105896 18.225 402.172119 26.760136 402.287384 12.446428 402.40802 9.102273 402.804291 22.011364 402.850525 19.666666 403.083282 15733.477539 403.167297 246.041672 403.217346 122.242813 403.276428 43.961956 403.335297 52.089287 403.408142 118.454544 403.522949 97.396126 403.567657 51.23077 403.66745 83.058823 403.69165 43.03125 403.747528 62.08654 403.782043 41.264706 403.816284 16.595589 403.870819 37.016666 403.932312 29.205 403.955048 57.125 403.998779 20.13587 404.0849 1497.024658 404.18103 69.019234 404.297729 12.675 404.341522 19.004629 404.36322 37.125 404.453766 51.125 404.524841 56.911366 404.551758 26.05921 404.600555 30.157051 404.628662 11.041667 404.77536 41.023937 404.832153 9.025 405.084473 147.490005 405.134766 20.778847 405.274902 25.205 405.416809 33.599998 405.469025 7.347222 405.601715 14.048913 405.651245 17.25 406.141418 10.027778 406.288666 26.004999 406.355408 14.083333 END IONS BEGIN IONS PEPMASS=350.176 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688941 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COc1cc(CN2CCC3(CC2)C=Cc4ccccc34)cc5OCOc15 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722080 SCANS=85 107.048584 158.555649 109.064095 359.497437 120.02066 1953.803955 121.028641 220.012192 122.035507 1866.138672 122.31076 96.879311 123.038155 198.231552 135.041748 204.571426 137.057816 104.385277 141.243668 209.926025 150.031189 541.292603 150.052521 239.042099 163.860703 76.349136 164.047211 255.521271 164.088425 283.778839 164.182037 850.049683 164.242538 868.858765 164.279236 506.811005 164.313766 469.267212 164.33876 462.680237 164.37146 445.716827 164.432175 346.20166 164.466217 295.531647 164.508804 215.125 164.548492 203.916672 164.606293 136.086533 164.647964 210.28125 164.677979 158.003204 164.703796 145.625 164.761292 257.333344 164.789032 199.115738 164.807175 171.694443 164.847748 225.667862 164.910034 235.440475 164.957367 136.96196 165.055618 780858.25 165.462814 659.100342 165.490723 408.200195 165.519669 365.856628 165.549118 145.5 165.584412 224.124329 165.62233 331.524872 165.649445 229.016769 165.72757 204.016403 165.762619 196.386002 165.78273 251.747223 165.843307 340.854767 165.874954 241.089493 165.89119 246.026779 165.908417 135.227509 165.942673 95.003716 165.996323 248.067444 166.058228 36382.515625 166.110596 1761.626343 166.20752 121.416595 166.227402 75.398277 166.290527 134.576401 166.310898 144.416565 166.342941 176.687546 166.409027 81.636444 166.445938 143.486237 166.501114 190.684402 166.543686 229.667648 166.559906 147.753326 166.596786 80.298203 166.693329 108.562027 166.718628 122.375298 166.782349 95.25 166.814484 196.121323 166.966797 92.025063 166.992615 85.162697 167.041885 107.659409 167.087067 208.21965 167.519669 99.927727 167.550308 124.549133 167.680069 82.649666 167.909821 76.702576 168.251999 102.25 170.608109 131.451538 170.632416 87.28167 180.983658 86.938774 184.112076 712.764526 307.133484 79.625 350.17395 9219.480469 350.274261 206.805328 350.538361 77.002121 351.178009 983.099487 END IONS BEGIN IONS PEPMASS=336.119 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688980 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CCC1=CC(=O)N(C)C(=N1)SC(C)C(=O)Nc2ccc(F)cc2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722081 SCANS=86 100.02182 1816.946045 100.063278 54.00338 100.087532 16.038794 100.134499 13.595589 100.167549 16.125 100.178047 21.0 100.292007 29.125 100.412453 17.361111 100.808449 85.242645 101.03804 208.081635 101.095596 13.444445 102.594353 12.347222 103.054253 777.002869 103.096581 31.01923 103.495697 26.0 104.355415 18.285715 104.492676 27.515244 109.045395 269.654358 109.094215 12.2 110.041534 201.023499 110.339523 34.796051 111.061684 163.513519 111.097687 18.0 112.05513 377.690002 112.098373 18.008333 114.034241 77.65097 114.05883 15.0 116.051437 79.06649 117.406525 20.322369 117.470093 12.041667 118.06498 415.822845 118.119873 17.4 118.25914 40.183823 120.569939 12.1 120.847252 62.900864 121.044083 1576.597656 121.097656 29.0625 121.204918 18.818182 122.483414 29.11574 122.807144 21.642857 123.060532 5600.003418 123.121925 148.148804 123.150482 18.173077 123.191368 44.285713 123.205276 47.375 123.231682 62.756248 123.285645 11.011364 123.323929 38.80357 123.335869 20.076923 123.355637 28.893518 123.405426 12.022727 123.423256 51.480263 123.440887 140.322372 123.488045 15.285714 123.522285 37.223682 123.540939 27.005434 123.575195 21.025 123.633553 26.0625 123.674927 34.197582 123.687553 28.245001 123.717636 80.205002 123.766647 46.36842 123.836021 71.227112 123.851341 19.225 123.900375 14.595589 123.927711 55.035713 124.075951 28403.517578 124.123482 1123.827759 124.217216 70.775925 124.248131 228.009003 124.263695 60.565624 124.29155 56.878998 124.303795 74.010414 124.333252 127.528305 124.37056 85.69223 124.395317 89.422623 124.426987 139.463715 124.492722 56.375 124.552078 28.020834 124.571472 21.004999 124.598541 15.532895 124.620064 58.320122 124.66993 33.645 124.765175 72.273651 124.792152 21.125 124.858978 24.052631 124.913857 39.612804 124.971695 68.049606 125.030655 14.025 125.078346 1082.064941 125.112068 73.010002 125.138573 13.025 125.189644 31.222221 125.210594 16.0 125.25589 14.360294 125.306442 19.375 125.470085 39.297619 125.548187 13.595589 125.836006 15.675 126.266312 30.246952 126.477524 20.642857 127.664307 17.0 128.049713 129.924622 128.078903 17.363636 128.812286 12.360294 128.830963 12.125 130.303818 11.680555 133.4785 48.228775 135.879807 12.1 136.052628 131.972656 136.212814 14.5 136.354904 19.075001 136.468491 17.204546 136.531509 18.875 136.671768 20.107759 137.070175 1939.845581 137.119598 73.015846 137.199173 23.961956 137.301956 91.209999 137.336502 29.297619 137.355301 64.408333 137.374176 57.448277 137.416916 32.125 137.441986 13.284091 137.457718 22.692308 137.478271 13.0 137.515198 60.08654 137.548492 33.125 137.592743 43.583332 137.608322 43.603573 137.62796 20.6 137.657867 25.473684 137.682312 17.0 137.730988 22.75 137.763962 14.019231 137.809143 31.191177 137.834518 47.41346 137.853455 15.166667 137.883057 21.035715 137.976379 43.0 138.035034 549.000427 138.071793 30565.298828 138.11998 1237.261597 138.191833 84.303574 138.241684 131.860809 138.28923 99.45295 138.340942 79.990753 138.366013 59.654984 138.404907 84.171425 138.430588 57.279991 138.461197 74.320839 138.476547 18.171429 138.505875 51.778847 138.538498 149.083328 138.590179 36.486904 138.621185 68.787498 138.634155 49.351067 138.647552 22.423611 138.671967 24.816668 138.696381 70.173615 138.721176 35.415371 138.772629 18.79537 138.786682 33.005001 138.823212 51.165539 138.89917 50.556034 138.968811 50.24662 139.046524 66.456818 139.074661 1317.005859 139.12439 45.1875 139.140259 29.28125 139.311844 16.266304 139.381653 24.089285 139.449661 14.889706 139.541885 15.266304 139.582367 19.796053 139.615875 12.009615 139.640533 12.111111 139.724564 26.408333 139.924362 44.011364 139.97374 15.363636 140.015503 523.021179 140.105179 11.375 143.809738 34.805 144.046051 289.502228 144.239639 31.778847 144.295547 13.025 144.462921 19.322369 144.554779 31.030405 144.68924 46.474998 144.736511 28.280172 145.042664 5571.032227 145.091171 117.284088 145.125183 141.036148 145.195465 22.005434 145.226212 55.9375 145.249954 32.0625 145.305527 70.470741 145.400955 14.204545 145.600113 40.89352 145.749283 19.164474 146.044983 141.570892 146.059692 177.005005 146.108917 11.008333 146.523254 33.136364 146.617371 12.8 148.055725 316.667694 148.874039 18.15 149.036575 359.897797 149.090607 16.045 151.083405 53.693966 151.53038 38.16346 152.068497 337.791901 152.521744 15.013889 154.068466 60.654411 156.046326 425.928986 156.678253 13.022727 164.054962 56.612904 165.137985 25.35 165.418701 18.321428 166.066132 6210.131348 166.120773 125.136192 166.161163 70.368423 166.183533 28.720238 166.280594 57.406914 166.303223 74.799049 166.322632 46.5 166.373444 57.136112 166.403473 35.520161 166.436615 27.112499 166.491547 19.28409 166.515167 13.625 166.533524 26.923077 166.590851 33.680557 166.607224 13.075 166.658142 41.440475 166.683563 65.262848 166.914948 13.208333 167.067291 89.139534 167.092209 11.375 167.34903 23.765625 167.55159 25.132353 168.045441 116.01667 168.377716 20.004032 168.756134 19.013889 169.043808 433.647491 169.094193 15.556818 169.353241 38.080128 169.792694 29.881098 170.054153 93.118423 170.123627 12.102273 170.164642 11.0 170.428665 33.520832 170.482468 27.515244 170.549515 13.45 170.60968 13.148809 171.058914 6536.698242 171.124329 81.025002 171.158981 25.200001 171.184784 27.6 171.210037 26.094696 171.247025 50.326614 171.26387 21.166666 171.287445 16.004999 171.323959 26.782408 171.360306 15.266304 171.429474 88.817566 171.466507 17.361111 171.506058 19.560184 171.556381 123.025642 171.575897 41.796051 171.613907 13.225 171.644165 46.142857 171.720779 65.601669 171.740036 33.004631 171.770432 16.053572 171.797791 18.0625 171.83934 41.384617 172.05925 224.246948 172.112564 27.190475 172.440933 27.692308 172.728012 29.375 182.046082 60.449467 184.042923 36.512501 195.893784 92.695656 195.933578 19.225 195.966507 26.0 195.987137 13.360294 196.006653 52.19643 196.021271 42.002659 196.043503 46.449074 196.061264 23.008333 196.085602 12.892858 196.217468 91.991974 196.235672 28.004032 196.299622 43.355392 196.542847 18.605 196.7491 27.160715 196.896057 61.228775 197.074097 16095.776367 197.131729 489.040009 197.16954 81.355392 197.197159 53.023937 197.227921 93.008331 197.246918 145.060806 197.271149 90.17308 197.305084 55.197582 197.326065 32.654411 197.352127 74.888885 197.368347 139.364899 197.441925 58.005001 197.483917 12.680555 197.523163 58.642857 197.543137 51.322369 197.59166 39.599998 197.632584 46.530659 197.687607 52.25 197.725815 57.111362 197.744675 33.008335 197.793182 27.009615 197.82782 62.075001 197.857025 38.041668 197.925522 12.041667 197.983368 38.165321 198.030502 45.400002 198.076706 316.970795 198.21817 52.165817 198.257919 20.5 198.531555 61.91848 198.699814 17.0 198.931 15.571428 199.077423 11.086538 199.254181 21.01923 199.357178 12.013889 200.296371 15.183824 202.040985 24.53125 222.408035 19.339285 223.338333 21.84091 223.679382 68.001984 223.699692 99.939651 223.739456 116.069443 223.790314 145.560181 223.833923 135.0625 223.887848 121.840279 223.928421 127.333336 223.953705 128.680557 224.013672 165.947067 224.029205 136.114288 224.070602 57.331081 224.098984 54.265625 224.132233 87.680557 224.20636 128.143707 224.259018 90.605766 224.327408 25.205 224.351654 42.173912 224.38826 82.42173 224.42305 42.695515 224.493805 32.049999 224.542358 43.1875 224.581055 34.100807 224.596649 31.181818 224.629013 78.019737 224.656586 43.266304 224.706421 41.541668 224.734329 39.125 224.829147 44.471153 224.932114 100.094231 224.951096 42.654068 224.988647 28.142857 225.014526 30.625 225.069717 106497.164062 225.519897 245.710159 225.548721 187.084381 225.569458 103.292755 225.61264 171.249756 225.680344 179.14624 225.720734 131.420364 225.754196 166.766068 225.818771 38.577831 225.857208 41.75 225.889679 35.455883 225.977982 156.488373 226.014114 85.726295 226.039642 76.771523 226.072327 3864.850586 226.140244 128.879929 226.175919 48.745159 226.204102 43.151169 226.22113 25.466574 226.265121 44.904762 226.304779 32.159821 226.348724 91.891304 226.400925 88.619492 226.446091 70.002052 226.500748 50.89352 226.545441 29.728449 226.581314 62.768616 226.651627 17.450001 226.724274 59.242645 226.745377 50.183823 226.795837 27.027779 226.833664 66.002907 226.864304 46.208332 226.890884 70.814812 226.938644 74.002548 226.962524 78.040321 226.975739 32.363636 227.061768 35.900864 227.174454 16.173077 227.247879 37.112499 227.289291 44.115742 227.315933 34.044998 227.337036 11.086538 227.376495 40.017857 227.45253 20.041666 227.589081 52.185608 227.667953 62.457279 227.715088 14.125 227.752136 40.736111 227.998459 15.006579 228.063004 27.160715 228.140717 18.360294 228.17923 35.720238 228.439743 22.03125 228.456497 51.206898 228.709946 29.347221 229.050323 11.025 229.92131 23.454546 231.015518 30.017857 233.989227 24.066668 237.268204 11.0 240.069 30.5625 245.10675 66.625 245.135422 17.013889 262.925812 12.675 263.122009 105.81855 293.106354 36.450001 316.440613 16.0 317.387299 13.28125 318.107758 153.380951 318.535156 22.969828 319.105682 76.532608 334.730682 28.603571 335.679443 26.03125 336.116211 1300.937622 336.493164 47.361111 336.552582 15.571428 336.606903 18.480263 337.16037 25.375 337.677917 14.00463 338.765594 26.0 979.904358 27.515244 END IONS BEGIN IONS PEPMASS=293.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV011229 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC1=NC2=NC=CN2C(NC3=CC=C(C(F)(F)F)C=C3)=C1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722082 SCANS=87 105.044792 286.111359 107.426857 77.818184 107.454666 74.201218 107.519577 93.532898 107.530792 58.099998 107.565056 92.440788 107.645782 153.074997 107.67701 133.231476 107.908394 65.736115 107.986015 60.444767 108.037704 165.140823 108.056023 64784.894531 108.261581 135.063354 108.292915 54.396553 108.313965 166.537247 108.324936 85.837914 108.353935 93.458336 108.400055 70.545456 108.446503 69.375 108.467552 99.051468 108.492828 61.599998 108.535957 156.045288 108.568237 79.405899 108.604836 76.565216 108.769783 94.78125 108.806984 70.296051 109.059738 1729.400757 109.159576 58.864727 120.054726 227.160004 121.062965 623.298767 122.070358 1809.561035 122.600548 114.81855 123.067047 134.111603 131.051514 65.714287 132.055511 930.579102 145.026016 1799.848633 172.035767 484.520935 182.077423 88.410255 186.051636 526.150146 187.056107 305.198364 198.051102 143.920639 207.079285 117.002274 210.053345 12209.27832 210.137238 181.125 210.20108 78.969261 210.234924 63.041668 210.265381 59.08654 210.285522 71.195312 210.340714 68.095238 210.451843 107.012932 210.476334 60.511364 210.831207 74.515244 211.054138 562.248413 213.065979 174.841003 213.911697 55.694443 217.39682 56.100807 221.967255 69.240387 223.099655 162.127914 224.105453 3630.64502 225.06189 284.311249 225.110291 294.346039 237.059799 61.166138 239.079987 684.639343 241.878174 56.939392 249.066544 220.524994 250.951645 168.260269 251.062729 91.695511 252.075089 1024.069824 253.069824 614.671082 264.073792 154.504166 266.090576 2833.000244 267.09256 291.983002 273.095581 178.5 274.100067 66.160004 276.069672 70.764709 277.074127 58.806252 286.377716 77.911293 288.785187 68.71196 289.433868 59.28125 290.617371 55.136364 291.082794 221.78125 291.15863 80.001541 291.231201 248.096161 291.315155 421.777863 291.354218 333.10965 291.402679 604.819946 291.445251 479.433472 291.517273 729.706665 291.567902 423.042999 291.601501 280.416656 291.646729 388.00235 291.678833 257.92569 291.738037 297.580353 291.770355 240.024384 291.793091 246.754471 291.84491 130.600006 291.881378 172.864288 291.917175 117.014709 292.007324 151.001862 292.055969 127.240082 292.098053 152.011139 292.128998 322.735626 292.180847 159.677704 292.214447 123.059212 292.266602 194.965424 292.292603 179.030487 292.312866 140.019073 292.411041 187.231018 292.465302 142.030304 292.540894 166.488373 292.566559 169.081665 292.604492 201.760422 292.665619 114.592392 292.693665 97.094231 292.748199 100.46154 292.776886 108.285378 292.835632 188.153488 292.891266 114.558136 292.943542 177.149597 293.008667 135.479507 293.103394 522063.28125 293.17865 38655.855469 293.639221 185.121857 293.662964 127.166664 293.690277 286.13501 293.740326 277.669128 293.775085 239.135208 293.799957 248.599365 293.82724 137.191803 293.85733 156.722977 293.907166 154.917404 293.961609 82.389992 294.044525 405.008911 294.105713 39129.292969 294.314148 157.661819 294.397461 288.187469 294.460968 282.965942 294.490479 254.731644 294.529541 166.323792 294.634003 148.741196 294.731323 103.839409 294.766754 113.980728 294.838959 131.930786 294.928345 131.401199 295.006714 97.424683 295.089996 65.861565 295.174957 123.8629 295.226715 114.871742 295.265686 136.646423 295.338928 90.5625 295.373932 98.60714 295.432556 103.017441 295.541382 148.133408 295.560638 126.863754 295.69989 52.477509 295.74115 130.866806 295.767334 61.180954 295.827026 63.16346 295.892181 91.827171 296.046326 86.5625 296.071503 56.156128 296.299011 84.837029 296.331238 72.257683 296.365875 130.574936 296.385651 72.557869 297.522217 73.137932 298.187744 57.007576 298.824677 108.032257 304.97879 68.130379 1307.23645 90.160713 END IONS BEGIN IONS PEPMASS=355.166 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV019551 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CCC(NC(=O)c1ccccc1NC(=O)c2ccc(C)cc2)C(=O)OC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722083 SCANS=88 115.530853 24.013159 116.730362 7.347222 117.44207 9.166667 117.558998 43.414215 117.631142 9.556818 117.94809 27.017857 118.086151 5121.000977 118.129395 138.225006 118.147224 81.877808 118.162361 22.570652 118.181038 9.446428 118.208687 12.005435 118.230598 17.375 118.250259 19.520834 118.276779 30.0 118.314339 30.05921 118.34346 48.583332 118.354698 31.961956 118.376266 8.680555 118.41304 22.681452 118.458832 36.00658 118.491447 7.041667 118.508125 10.125 118.536057 62.939518 118.575745 61.360294 118.622551 45.91848 118.652 22.076923 118.68235 76.372551 118.724396 8.041667 118.756866 57.061275 118.783775 32.440216 118.913292 29.761906 119.027855 118.867859 119.049126 19767.962891 119.093811 675.739746 119.122231 186.126114 119.141411 30.086538 119.160149 76.001472 119.183716 70.529411 119.203972 50.44643 119.24939 111.152435 119.279968 59.680557 119.304489 37.0 119.342377 30.473684 119.370422 14.5625 119.397568 46.654411 119.43631 16.666666 119.46022 24.0 119.482941 17.440218 119.496346 36.625 119.507187 36.805 119.53537 42.875 119.550392 19.480263 119.589035 13.125 119.630493 34.107758 119.73262 10.0 119.758194 13.78125 119.783707 42.004311 119.852646 13.78125 119.875839 16.009615 119.916946 28.25 119.981735 10.008333 120.052162 1141.036621 120.084747 93.25 120.100281 30.844999 120.127769 74.900864 120.305908 13.142858 120.328712 8.0625 120.344032 8.013889 120.539192 16.720238 120.553879 40.920456 120.86364 27.100807 121.038658 23.805 121.590591 50.680557 121.944695 34.224998 122.895424 9.142858 134.71431 23.142857 143.88295 28.454546 144.265839 23.07622 145.287628 65.446426 145.341766 20.100807 145.40889 11.011364 145.475967 27.014706 145.652328 60.265625 145.682755 13.225 145.75119 12.066176 145.821213 33.347221 146.023361 11036.802734 146.073105 306.968903 146.1129 66.909088 146.143402 73.173912 146.156616 43.027439 146.198654 13.148809 146.227432 34.969826 146.266327 24.111111 146.292053 31.166666 146.337097 51.490002 146.388016 25.347221 146.426285 38.041668 146.449997 16.008333 146.47406 48.555557 146.522873 21.520834 146.569 43.246952 146.59436 9.008333 146.729172 11.027778 146.774399 31.671297 146.805969 8.008333 146.91954 10.666667 146.96106 30.069445 147.024734 476.034515 147.079178 7.0 147.378876 39.010418 147.46759 21.390625 147.509842 14.0 147.771927 22.028847 150.57637 9.008333 166.076477 18.480263 232.17189 33.132355 235.879761 20.333334 236.052979 16.9 236.60878 64.473686 236.657379 53.160088 236.683624 42.75 236.748459 99.035919 236.784271 44.333332 236.807373 63.055557 236.838882 32.0 236.881073 105.125 236.909424 52.598682 236.952713 101.629631 236.982025 55.875 237.022812 33.224998 237.053757 11.025 237.100861 56.370613 237.22995 22.0 237.257599 22.445 237.311951 68.031715 237.354385 27.680555 237.398315 42.400002 237.417969 34.066177 237.460358 8.166667 237.492584 64.0 237.530045 19.05921 237.635925 23.805 237.67485 17.05921 237.723114 12.086538 237.7556 40.07143 237.782135 22.003378 237.879578 55.84375 237.954819 26.265625 238.008041 78.208336 238.019608 67.285713 238.086456 70297.28125 238.151398 3457.541504 238.397278 229.40625 238.43988 80.478416 238.480988 72.628067 238.530441 83.8284 238.554871 76.413612 238.577209 107.667953 238.608734 151.752014 238.646545 106.591209 238.667419 122.087959 238.698868 75.675507 238.753494 140.059448 238.780914 107.500504 238.794174 78.995369 238.863693 69.930557 238.908356 39.083332 238.959946 20.011467 238.99675 67.842888 239.048172 136.914124 239.089523 5499.126465 239.152878 136.310776 239.196167 50.75349 239.216827 49.01923 239.250015 26.416666 239.285141 64.282318 239.307816 50.847168 239.326218 93.880356 239.354324 49.482143 239.415985 30.285715 239.463562 26.040499 239.501938 19.405001 239.546539 34.603573 239.578003 61.453705 239.609665 25.0 239.638702 40.44643 239.684723 46.532608 239.723373 20.25 239.755081 36.490002 239.815994 52.888889 239.891495 63.125 239.92009 13.0 239.986771 15.204545 240.023987 38.049999 240.147659 39.0 240.202408 50.06649 240.326431 9.0 240.744843 17.625 240.838989 11.166667 240.873581 16.038794 241.055603 25.35 241.573929 11.0 241.608765 33.142242 241.714539 32.097828 242.048798 8.008333 242.13028 20.595589 243.969879 10.006579 245.052475 11.059211 245.766434 9.011364 246.312149 27.428572 248.77533 13.005 249.9646 25.205 250.413254 7.0 251.874298 21.048914 267.374146 19.480263 273.114166 18.011364 277.126343 116.49588 277.324829 23.625 277.552094 33.557693 306.116669 70.25 723.598572 10.125 1199.516602 11.875 END IONS BEGIN IONS PEPMASS=365.224 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV146306 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CCC(C)NC(=O)c1ccc(NC(=O)C2(CCCC2)c3ccccc3)cc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722084 SCANS=89 103.018265 69.083336 105.031425 273.414185 105.070358 137.69606 105.64325 11.160714 107.111084 26.25 117.066444 120.591911 117.102776 7.160714 119.058159 89.893517 119.155121 42.360294 119.361473 22.657608 119.374481 12.125 119.525421 36.44643 119.574127 23.289286 120.044151 3460.73584 120.091034 79.224998 120.116135 14.360294 120.137344 41.102272 120.164528 24.185606 120.194778 56.102272 120.229607 7.25 120.403137 71.0 120.427818 15.059211 120.917587 15.025 121.029076 779.063782 121.093491 45.598682 121.249039 36.625 121.269218 10.008333 121.43856 40.003204 121.760338 14.694445 122.058922 107.360077 122.07872 27.266304 123.060822 42.076923 130.072632 151.903122 130.120132 7.347222 136.762054 12.041667 136.959839 7.160714 137.041855 82.032257 137.070877 1988.320801 137.147461 11.007353 137.337036 14.625 137.375717 14.007353 137.423996 47.100609 137.829559 19.339285 138.054733 941.820435 138.106598 25.625 138.193146 38.444767 138.290985 51.53125 138.307007 18.025 138.386093 78.925003 138.450241 29.100807 138.564896 25.041666 138.697464 14.285714 139.056686 55.080128 143.718811 39.166668 143.772354 46.285713 144.27916 24.694445 144.307297 76.148811 144.338837 21.75 144.40451 26.918478 144.418549 79.160713 144.443039 65.315788 144.467377 40.007355 144.503021 13.892858 144.571594 20.796053 144.608429 65.034485 144.650436 13.011364 144.751694 17.78125 144.76358 28.375 145.027191 45.29657 145.101257 21860.576172 145.149796 649.075012 145.182129 125.05114 145.218109 88.625 145.257843 88.001869 145.300644 29.125 145.33075 56.337963 145.364777 45.224998 145.397446 31.375 145.45903 77.050003 145.497467 44.013889 145.526077 19.075001 145.55397 25.0 145.580795 7.0 145.598984 82.551468 145.626968 22.0 145.652161 8.0 145.690918 26.03125 145.715744 34.5625 145.752945 13.009615 145.81958 36.266304 145.841202 42.551472 146.089157 38.020454 146.105392 1321.125 146.174683 32.066177 146.198547 18.008333 146.312134 24.125 146.345779 9.086538 146.527084 38.529411 146.607239 31.142857 146.733566 15.796053 147.339615 7.125 148.037933 50.210526 148.364471 9.0 150.269363 19.918478 163.050293 962.073242 163.104858 72.385277 163.233398 7.0 163.429047 33.107143 163.451279 23.005434 163.469437 56.453705 163.486862 19.036291 163.549118 10.013889 163.982056 23.337963 164.123672 11.408334 166.059174 23.174999 173.096268 176.534088 173.292175 14.471154 187.563553 13.920455 188.104736 290.127594 188.161316 8.2 188.1996 31.644737 188.294952 8.125 188.653229 11.0 188.853989 17.0 193.135284 242.432785 193.17662 23.083334 193.453964 24.083334 193.747498 59.5625 194.118195 624.408325 194.184616 33.657608 194.208511 13.675 195.127533 36.515625 195.143646 14.675 203.738861 26.265625 206.09343 64.003571 214.082809 83.307693 215.907852 42.896278 219.112152 119.061272 221.130356 226.238098 221.189514 10.25 231.113373 343.534088 231.187439 6.25 248.142258 156.185684 248.323792 11.680555 248.462753 8.011364 264.610748 17.160715 264.648254 23.049999 264.691376 23.375 264.835724 10.008333 265.050903 15.03125 265.130219 25.367647 265.269043 7.5 265.379883 31.852272 265.680389 31.375 265.697021 15.03125 265.767914 28.25 266.117004 45.241379 266.153687 7729.573242 266.222748 235.642853 266.264191 40.408783 266.287109 17.027779 266.344757 76.181816 266.400665 17.083334 266.435699 70.446426 266.54834 25.680555 266.570862 34.055557 266.650604 32.0625 266.694672 49.482143 266.752869 26.289286 266.822784 17.450001 266.844971 12.892858 267.156647 503.456818 267.264496 27.072674 267.287109 41.165539 267.299164 50.598404 267.325684 38.223682 268.876526 9.011364 269.949921 9.2 287.176331 54.0 287.578461 20.125 289.42691 20.326612 290.030914 10.0 290.325623 16.0 290.413513 28.408333 290.451752 14.009615 290.481384 26.013159 290.499176 17.125 290.533203 22.375 290.552551 26.066668 290.611176 28.049999 290.694885 43.08654 291.14917 1052.020142 291.222687 20.011364 291.344543 64.240387 291.537811 53.445988 291.906219 17.01923 292.084564 119.01461 292.133301 12106.480469 292.204834 317.260864 292.26712 94.0 292.324036 129.125 292.40451 98.037041 292.439758 61.5 292.48349 37.05357 292.515259 56.061275 292.561218 69.461067 292.592133 147.625 292.63266 46.520832 292.66217 20.9 292.710052 60.009617 292.738983 42.142857 292.786621 14.009615 292.822723 26.013889 292.845673 58.333332 292.882233 43.814816 292.911621 23.083334 292.941467 55.002659 292.997925 20.020834 293.03418 22.799999 293.076355 64.011902 293.137268 982.377197 293.24173 27.520834 293.293884 44.164474 293.355865 8.284091 293.44516 28.408333 293.555206 71.057693 293.604034 55.285713 293.636444 11.446428 293.67926 26.125 293.703735 12.0 293.775635 33.23148 293.80127 27.805 293.870239 9.25 293.920013 37.322369 295.369995 30.012501 295.387878 6.013889 295.489532 9.035714 300.957428 77.334595 304.971771 46.615383 306.803101 11.111111 306.836639 23.5 307.212158 57.224998 307.230225 61.299999 307.274567 50.135868 307.30838 88.960526 307.358368 27.363636 307.396027 44.787163 307.428833 79.510246 307.4487 60.165539 307.485321 26.571428 307.529022 65.199997 307.568024 60.810001 307.618256 124.539177 307.67514 27.0 307.754181 12.041667 308.053986 53.346153 308.249237 12.240385 308.315369 10.009615 308.339569 39.210526 308.554565 7.017857 308.595978 9.125 308.615662 18.0 308.650177 24.556818 308.688995 42.020454 308.738098 9.125 308.875946 8.284091 308.958008 11.28125 309.017944 7.041667 309.064087 39.01923 309.081848 29.408333 309.16037 29276.142578 309.235474 1049.30481 309.31546 155.587265 309.376007 150.037506 309.397858 130.135864 309.422607 120.289383 309.456146 146.0 309.515167 99.116379 309.569336 121.5625 309.630859 151.806412 309.649628 140.38208 309.673004 111.196808 309.712463 68.190475 309.753815 160.097565 309.78421 102.639999 309.844696 72.01786 309.894775 40.160713 310.003052 33.16346 310.067383 117.920456 310.090607 55.008621 310.126221 48.328949 310.163635 2371.474121 310.312286 53.5625 310.338745 62.48077 310.403137 19.322369 310.445801 18.005434 310.497711 47.266666 310.549255 88.0 310.590759 60.570652 310.627106 63.320122 310.678497 32.640152 310.736206 67.14286 310.816895 34.148811 310.876282 17.200001 310.91803 29.603571 310.96991 44.57143 311.038055 27.875 311.110138 88.186859 311.169525 39.002357 311.311798 17.111841 311.449768 25.083334 311.492035 13.5 311.648407 7.013889 311.765106 9.007353 311.840698 32.200001 311.863495 10.008333 311.994141 23.375 312.060059 7.347222 312.183258 24.066668 312.81012 20.164474 313.265778 8.011364 315.047882 7.102273 316.065399 25.242647 316.872192 16.0 321.335175 49.111111 322.776794 37.5 324.855133 8.05 329.973083 9.0 345.056366 23.907259 347.211426 148.219208 360.255188 14.625 362.838409 22.0 362.864502 20.164474 362.905182 67.111366 362.941833 89.827583 362.990417 76.5625 363.034027 84.111702 363.064697 63.307693 363.098907 64.814812 363.122742 68.306816 363.188507 128.009262 363.223846 90.470589 363.255035 45.529411 363.27594 41.021225 363.341675 96.215515 363.388702 55.007576 363.417206 30.471153 363.455994 14.284091 363.495422 21.125 363.567749 15.019231 363.605164 12.333333 363.636658 15.920455 363.680328 70.033333 363.761444 27.625 363.839783 12.1 363.879608 7.011364 363.899506 6.125 363.948975 76.0 363.992432 16.11574 364.02832 15.75 364.045685 13.048913 364.118561 13.066176 364.180756 24.083334 364.277069 13.284091 364.344604 26.907259 364.430634 18.09091 364.512695 20.100807 364.620361 28.53125 364.76944 21.004311 364.872192 107.070175 365.03595 35.244999 365.081848 28.285715 365.130737 86.559998 365.223602 54174.015625 365.55368 70.591682 365.612946 92.034088 365.657257 22.755173 365.709076 127.320435 365.753143 137.539993 365.788757 84.157143 365.825562 93.030434 365.88501 83.782906 365.953156 118.398178 365.992218 62.491554 366.051422 57.074249 366.107391 30.791506 366.146088 24.264723 366.226196 4303.351562 366.310974 157.333847 366.420074 17.672413 366.468109 57.408333 366.564392 91.173851 366.618683 19.425228 366.679352 36.048912 366.738922 80.011139 366.799316 125.059212 366.852173 30.100807 366.890167 66.259262 366.932983 14.375 366.965454 61.006756 367.038635 45.75 367.065186 135.364899 367.112091 26.235294 367.132111 7.017857 367.21936 39.125 367.27005 36.113636 367.318756 20.003204 367.378784 29.003378 367.618317 24.041666 367.634979 21.901316 367.716034 32.671295 367.952484 18.15 368.050385 13.125 368.266205 17.266304 368.353607 41.719341 368.393066 17.016666 368.751526 22.6 369.00766 26.19758 369.341888 7.009615 369.623779 12.375 369.903656 8.2 370.13797 7.0 370.171539 11.408334 370.477356 30.208334 370.761078 10.284091 371.129272 37.080883 371.479492 22.6875 377.814453 13.0 381.509033 8.284091 433.009949 8.166667 854.730164 24.571428 END IONS BEGIN IONS PEPMASS=347.117 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688330 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(=O)N1CCN(CC1)c1ccc(Oc2ccc(Cl)cc2O)cc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722085 SCANS=90 104.049332 656.929626 104.092834 11.5625 104.20034 7.160714 104.252289 15.125 105.638931 40.6875 105.741997 12.360294 106.064224 110.445 106.104889 6.446429 111.572174 12.892858 111.644905 43.510418 111.771118 13.163462 111.983665 58.344177 112.075722 12683.53418 112.119377 357.158417 112.134895 219.657898 112.1772 32.889706 112.20163 9.102273 112.221085 60.490383 112.244331 40.1875 112.283401 74.166664 112.306915 72.160713 112.330185 87.81636 112.36647 28.3125 112.376266 21.361111 112.414238 39.55682 112.440239 27.071428 112.464096 57.785713 112.477272 21.009615 112.51046 27.521551 112.521416 36.336113 112.559624 39.24662 112.58622 49.816666 112.599663 19.75 112.635849 34.117645 112.677383 17.017857 112.730721 51.816666 112.769684 13.666667 112.799911 43.173782 112.813339 10.017858 112.857346 19.568182 112.884628 21.778847 112.9496 30.728449 113.078392 550.716614 113.138214 12.675 113.236214 14.5625 113.249725 9.2 113.605293 15.482142 113.61483 46.083332 113.634979 28.40909 115.114212 25.163462 116.022789 10.625 116.961975 17.163462 117.055832 380.380737 117.521072 32.25 118.06517 1744.462769 118.127052 21.375 118.35215 18.4 118.370537 14.78125 118.408302 15.5625 118.435623 82.122665 118.457893 38.027779 118.469505 51.027779 118.511124 55.070312 118.573288 56.016666 118.765167 15.444445 118.881645 21.889706 118.896027 14.5625 119.017006 14.2 119.072914 10593.508789 119.118477 296.679352 119.133385 172.063782 119.170349 36.204544 119.190041 22.017857 119.235596 33.01923 119.247932 83.256355 119.272179 46.416668 119.292038 68.59259 119.304138 78.493851 119.338081 16.360294 119.377083 36.49128 119.399071 30.0 119.420708 19.125 119.467323 10.471154 119.493141 62.111111 119.515327 50.4375 119.532318 47.094696 119.555809 63.544491 119.577805 26.076923 119.658463 93.061317 119.685051 13.375 119.709435 20.041666 119.756821 38.289288 119.818344 46.75 119.851883 13.0 119.878654 38.289288 119.901398 13.25 119.939629 121.004097 119.989037 12.066176 120.045494 132.840271 120.080437 14646.603516 120.12635 529.145996 120.172287 37.89352 120.191116 46.090908 120.21376 50.224998 120.244522 37.768616 120.266182 60.165699 120.279037 89.108871 120.319664 36.284092 120.346138 6.125 120.362801 25.0 120.40097 27.181818 120.45475 44.235294 120.497101 12.225 120.51545 12.017858 120.530754 33.266666 120.570023 15.892858 120.593048 41.347221 120.607559 19.28125 120.635536 26.375 120.744789 6.0 120.805954 37.014706 121.083267 982.02771 121.146515 16.245001 121.194382 17.25 121.387894 37.75 121.427864 19.322369 121.577133 13.163462 121.778992 99.532608 121.80143 8.333333 121.876816 44.308823 122.059799 38.013889 122.42749 26.720238 122.690788 7.102273 124.504845 25.941177 130.06694 185.440216 130.117905 11.027778 131.074234 83.977943 131.319122 5.041667 131.433105 23.799999 131.50708 59.535 131.538513 31.003204 131.646271 16.007353 131.693283 6.125 131.81398 10.035714 131.921844 10.006579 132.043488 125.938522 132.080704 4929.321777 132.128876 122.666664 132.157715 20.006578 132.253723 8.0 132.303238 15.408334 132.38179 21.020834 132.46405 80.945312 132.493866 19.166666 132.504517 11.446428 132.575302 29.78125 133.082886 202.684204 133.12793 14.25 133.338882 10.5625 134.057907 200.178574 135.069183 44.003788 142.064926 66.088768 142.989288 776.840881 143.039673 16.05921 143.081268 9.240385 143.12706 41.75 143.172836 17.13587 143.277191 21.657608 143.793762 16.076923 144.718338 45.782406 145.087692 807.378357 145.134949 35.375 145.168167 11.920455 146.057144 135.922073 147.090591 143.979736 147.129501 6.083333 147.154999 16.011364 159.573624 36.851414 160.09906 143.520035 160.158615 5.0625 161.081009 133.454544 161.108109 204.89888 161.172943 8.008333 161.195023 16.333334 161.223892 44.142242 161.239227 54.601665 161.391068 11.005953 161.457596 43.0625 161.573135 32.408333 161.771088 9.8 162.091125 1189.091431 162.114685 5150.862305 162.212128 76.532608 162.274261 35.6875 162.302338 49.444443 162.333511 47.002357 162.358673 39.235294 162.381531 90.629631 162.414459 35.645 162.447479 12.164474 162.468079 23.892857 162.514145 22.5625 162.563004 44.010418 162.594955 88.246948 162.652649 28.005953 162.700958 73.215424 162.726959 16.006578 162.79689 13.321428 162.829056 9.008333 162.847122 6.011364 163.010544 9.45 163.118835 427.925629 163.153442 19.011364 163.188843 10.075 163.215652 9.284091 163.28334 12.675 163.397797 28.200001 163.420456 39.888889 163.446106 59.321808 163.477859 17.266304 164.032639 32.083332 164.096741 6.0 176.093445 81.235291 176.484375 26.297619 187.937027 14.053572 188.968811 34.007355 189.101639 1179.27356 189.159973 26.458334 189.235306 14.25 189.372253 9.45 189.430008 20.53125 189.50946 23.432142 190.69281 9.680555 198.065674 107.484848 203.016556 17.666666 203.241394 13.595589 203.30661 8.041667 203.454514 22.041666 203.886475 41.632812 204.12587 2710.63916 204.185135 56.032143 204.204971 31.066177 204.234055 13.347222 204.320648 10.471154 204.369598 25.166666 204.388519 31.222221 204.425995 33.1875 204.592148 28.266304 204.618912 36.113636 204.667175 46.285378 204.688095 19.28409 204.703766 30.6 204.755997 30.183823 204.796219 25.605 205.133896 535.296997 205.17514 13.053572 205.442856 24.571428 205.489471 44.833332 205.564026 23.032143 205.795593 22.148809 206.710785 15.408334 219.107849 94.49128 219.427582 24.025 219.474075 27.529411 225.078125 146.252243 225.148834 7.2 227.260956 34.224998 232.633316 7.011364 234.032608 417.414276 234.120255 14.008333 234.307709 36.140625 244.026199 46.802776 246.678207 5.160714 246.891281 22.0 248.047714 397.173218 248.116959 7.125 248.18837 6.083333 248.237885 7.0 259.394348 13.05 260.045044 63.183823 260.078857 6.25 260.37616 41.080357 260.578369 37.349491 260.612 14.4 260.779694 7.0 261.57901 42.004631 261.64386 12.041667 261.882843 17.015625 262.062927 3968.339355 262.149292 74.473686 262.184479 53.083332 262.210693 82.310349 262.359894 57.102272 262.401062 23.529411 262.49057 13.025 262.514465 44.083332 262.660553 18.125 262.678925 78.431076 262.721313 9.160714 262.807007 6.017857 262.818298 35.960106 262.848083 53.508804 263.066711 250.152023 263.119232 36.400002 263.34436 19.083334 263.83429 25.008333 263.941986 14.086538 264.874695 17.035715 265.650848 43.135868 269.124603 92.782532 269.173187 8.009615 276.072876 178.204102 276.101105 28.183823 276.147186 13.005 276.531769 14.125 276.633026 15.13587 277.064209 153.870132 278.050507 109.805328 278.090759 8.011364 287.095886 55.117645 287.717438 13.556818 287.795563 12.0 288.039398 221.252106 288.077362 758.167297 288.150085 36.5625 288.172485 15.889706 288.250183 9.009615 288.553284 65.247643 288.616943 7.025 289.075409 119.698235 290.611786 10.0 296.686768 14.148809 300.040009 45.033333 300.426422 16.016666 301.171021 17.125 302.07431 32.025002 302.122772 31.107759 302.188843 46.487904 302.272614 86.285713 302.310181 9.041667 302.364624 31.695652 302.388824 27.004032 302.451447 28.556818 302.475769 13.446428 302.522339 31.19758 302.563782 24.125 302.588501 22.083334 302.680756 41.112499 302.751923 13.322369 302.788239 11.075 302.817627 15.166667 302.848328 22.017857 302.873016 12.053572 302.902466 24.23077 302.951813 16.796053 303.030457 18.0625 303.088806 813.934937 303.145752 27.005953 303.169922 23.782408 303.259705 69.326614 303.311707 94.420456 303.360687 86.456818 303.397339 65.625 303.443542 31.225 303.495453 43.408333 303.531647 122.005951 303.563751 46.414215 303.61142 25.102272 303.664154 5.125 303.727478 48.013889 303.75174 39.066666 303.776184 31.852272 303.835815 8.083333 303.909454 47.224998 303.95575 38.674999 303.985046 10.625 304.026154 235.413986 304.073364 18524.0625 304.223572 65.32415 304.275421 109.681602 304.330688 137.208328 304.383606 94.083336 304.514221 114.260414 304.538971 35.240383 304.602234 117.556816 304.681671 27.674999 304.716797 25.041666 304.746704 28.053572 304.796448 74.324326 304.846802 44.764706 304.890717 44.680557 304.953308 16.004032 304.985626 9.225 305.02298 123.456818 305.105072 29704.050781 305.180084 1148.752441 305.257111 45.213676 305.297577 75.147728 305.348022 93.878334 305.374512 59.083458 305.437012 128.152771 305.473083 39.658283 305.497681 97.847885 305.535492 104.692307 305.596069 58.723225 305.622955 101.647446 305.671417 64.458107 305.709412 23.859228 305.742065 109.545143 305.781219 62.89809 305.834229 40.570946 305.897644 10.225 305.937256 56.349136 305.9711 94.378838 305.999512 68.400681 306.03894 93.408638 306.07547 121.885803 306.108612 1809.063721 306.201141 51.979382 306.224884 80.171875 306.288269 64.64286 306.310303 47.04348 306.349243 6.5 306.390564 63.017857 306.431427 29.003571 306.540985 10.0 306.571533 15.0 306.613922 17.011364 306.651306 8.083333 306.711639 17.025 306.736786 19.113636 306.787537 12.035714 306.85791 28.036291 306.888641 20.444445 306.940399 35.041668 307.083435 6.011364 307.309052 34.049999 307.376221 8.284091 307.435272 28.444445 307.486084 43.120369 307.534943 16.28125 307.607971 5.0 308.171661 10.680555 308.732819 15.225 308.837036 95.20916 310.134705 33.720238 310.298584 23.13587 310.672485 8.017858 310.735992 11.920455 310.888214 5.333333 311.016083 9.166667 311.052795 33.570946 312.148102 21.450001 315.858307 16.0 321.169983 5.0 329.107788 32.069443 335.679321 10.125 344.94632 8.05 345.000977 85.223763 345.039856 40.39674 345.10144 32.028847 345.223969 17.520834 345.250214 27.032143 345.276031 9.2 345.372955 14.009615 345.418427 59.0 345.496735 20.28125 345.541687 41.458332 345.69278 7.25 345.832123 12.0 345.868134 56.693966 346.351471 36.695515 346.388763 8.008333 346.681549 104.088982 346.868256 6.25 347.056213 28.005953 347.116272 11772.130859 347.309021 97.408333 347.362274 79.556816 347.411591 92.557098 347.427856 77.112503 347.469269 42.135868 347.528809 24.025 347.569672 61.240383 347.658997 28.603571 347.678497 17.005953 347.702423 9.225 347.75 42.200001 347.811005 22.799999 347.841766 98.92775 347.951447 39.926281 347.971405 64.480637 348.050659 16.0625 348.11853 887.360107 348.217133 42.05682 348.269073 29.084459 348.308014 11.25 348.438354 14.240385 348.65744 22.225 348.792145 25.520834 348.815918 6.041667 348.899139 24.014706 349.087616 12.053572 349.100616 10.009615 353.763824 7.0 356.977875 21.942308 898.692444 16.347221 977.921997 41.140625 END IONS BEGIN IONS PEPMASS=333.913 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV676468 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=NC(CC(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722086 SCANS=91 109.446716 8.102273 109.461494 36.048912 109.483116 29.084459 109.95504 718.399292 110.000427 23.183823 110.026184 9.142858 110.12851 35.469444 110.161247 8.008333 110.219978 31.645 110.273376 9.8 110.303711 27.107759 110.468193 32.112499 110.958488 374.810669 111.001564 12.446428 111.015656 7.013889 145.183167 22.445 145.334885 34.211208 145.371155 22.375 145.405746 36.556034 145.418045 32.322369 145.441177 15.444445 145.60376 44.003204 145.698105 31.405001 145.932632 10690.959961 145.983887 269.815216 146.027649 96.659813 146.044174 63.375 146.059052 28.166666 146.097672 73.050003 146.111404 63.049419 146.135513 17.075001 146.15892 28.84091 146.189041 25.0 146.244949 37.030407 146.28035 91.25528 146.34552 30.446428 146.375336 8.0625 146.394958 34.666668 146.50293 57.0 146.527008 47.125 146.54808 8.2 146.599625 30.321428 146.611206 35.033333 146.628052 11.059211 146.805054 12.005435 147.456406 13.163462 172.956711 166.445312 188.986862 1159.119873 189.06456 23.045 189.217667 19.015625 189.264481 30.918478 189.365997 21.148809 189.479721 7.125 189.556061 19.778847 190.925201 9.8 216.934891 94.777779 216.956421 23.017857 235.93605 42.266304 235.977875 5.0625 252.910278 71.910713 297.934692 20.1875 END IONS BEGIN IONS PEPMASS=300.16 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV676470 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CCOc1ccc(OCC(=O)Nc2cc(C)cc(C)c2)cc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722087 SCANS=92 103.314285 32.570946 103.604691 31.089285 103.838539 5.0 104.058784 208.0 104.087372 16.0625 104.11158 10.142858 104.447433 15.375 104.499916 78.882355 104.534561 21.045 104.791008 20.75 104.876328 35.3125 105.029823 69.195312 105.069664 3268.13501 105.112022 106.765961 105.125763 60.10041 105.152145 12.347222 105.304298 10.066176 105.429291 36.0 105.451149 57.506943 105.491737 61.011364 105.52832 25.694445 105.57943 8.0625 105.62693 9.8 106.008362 30.075001 106.064651 586.008362 106.123337 15.444445 106.338593 24.112499 106.424713 58.0 106.536461 49.125 106.553909 39.889706 106.672615 40.5 106.762352 8.009615 107.04921 1720.938599 107.074554 2539.123779 107.17543 30.445 107.190201 34.266304 107.21579 44.633774 107.251953 12.05 107.28083 35.636364 107.311356 27.053572 107.36116 23.556818 107.374817 13.025 107.402405 6.333333 107.493492 16.360294 108.05381 54.960106 108.07608 177.970459 108.10379 14.0 108.230255 19.011364 108.468056 29.008333 108.685379 38.510418 108.796387 5.333333 109.028275 5982.932617 109.083336 138.5728 109.105186 72.266563 109.140755 64.044014 109.151711 35.190475 109.169884 13.225 109.184425 38.471153 109.236282 32.485294 109.281502 9.8 109.356522 19.450001 109.381584 10.875 109.399017 18.48077 109.51783 23.03125 109.555321 41.555851 109.582489 37.125 109.594383 20.666666 109.752365 53.573414 109.810753 16.360294 109.821526 16.01923 109.847054 13.322369 109.889114 13.5 109.972374 12.25 110.035667 7199.791016 110.077255 222.228653 110.10788 76.929878 110.120773 66.014709 110.156883 66.073792 110.172623 34.470589 110.221321 28.778847 110.252762 10.666667 110.33017 68.041664 110.347252 34.150002 110.369095 19.446428 110.395828 27.889706 110.442398 41.761906 110.475014 46.076218 110.555573 35.0 110.566124 17.694445 110.588699 25.165323 110.608063 12.5625 110.628746 16.017857 110.676414 45.005001 110.741959 14.05 110.757591 49.25 111.057304 9.142858 111.171501 28.246952 111.209084 34.185608 111.299408 6.0 111.493629 24.4 111.615341 8.017858 111.754997 11.041667 112.373711 7.125 112.414299 8.0 117.06752 422.245483 117.11087 11.556818 117.207245 133.911591 117.728668 18.017857 117.932419 9.0625 117.9814 15.022727 118.065094 90.387817 118.276543 33.048912 118.336884 15.005953 118.717339 6.25 118.770317 35.281979 119.085258 3567.349121 119.14328 52.011364 119.180679 33.400002 119.211777 51.49128 119.243134 21.025 119.273582 35.017857 119.288727 7.0 119.319138 12.360294 119.339249 13.5 119.483139 28.670454 119.49781 20.140625 119.565041 10.8 119.592903 12.005435 119.61573 5.017857 119.641632 34.349998 119.687531 22.444445 119.854042 41.125 120.092789 9338.854492 120.139175 225.757889 120.15303 156.015625 120.176392 53.408333 120.212921 76.533333 120.240166 49.28125 120.268204 26.240385 120.289711 32.049999 120.309082 64.021225 120.33596 9.035714 120.359604 23.125 120.374306 70.003204 120.416115 42.103813 120.430534 60.720589 120.450012 130.028564 120.47641 66.455643 120.500877 8.041667 120.514549 12.25 120.530884 52.828571 120.556473 27.657608 120.565056 38.125 120.61525 52.737244 120.636032 21.920454 120.656761 21.6 120.773941 25.625 121.064384 6788.425781 121.088196 10572.15625 121.135147 388.351318 121.165016 33.969826 121.206223 137.574997 121.235123 70.898933 121.265137 26.008333 121.284515 158.056824 121.321587 14.125 121.345169 13.025 121.384338 97.80278 121.412102 11.446428 121.429939 8.166667 121.462341 76.01136 121.474228 104.361702 121.510437 47.017857 121.539024 45.136364 121.56086 145.165985 121.58786 40.75 121.617683 32.645 121.650116 26.007353 121.665604 81.120094 121.719032 48.322369 121.736832 24.066668 121.766678 38.482143 121.782692 60.040001 121.801628 9.25 121.827888 32.005951 121.853691 32.240383 121.873886 46.889286 121.886581 26.022728 121.913155 39.05357 122.010735 20.347221 122.063324 43.299999 122.095909 18500.982422 122.141098 593.424255 122.170273 115.728539 122.185257 62.42857 122.202843 40.020832 122.233368 84.120766 122.250534 73.306816 122.281883 82.680229 122.301353 71.539177 122.329826 71.669121 122.358505 77.0625 122.382736 82.17308 122.393188 67.125 122.416313 97.349487 122.439384 98.911362 122.465202 33.78125 122.491188 18.78125 122.540527 87.408333 122.578979 26.446428 122.595161 121.571259 122.671394 38.130318 122.690659 28.289286 122.710388 14.675 122.725456 9.086538 122.740761 11.208333 122.768303 20.113636 122.796654 10.75 122.812271 7.25 122.840286 11.778846 122.893799 9.5625 122.921982 8.102273 123.00293 36.469444 123.044075 10604.919922 123.080284 5740.130859 123.155975 99.926285 123.192604 101.061317 123.221207 75.41346 123.234619 59.012501 123.263527 95.959999 123.288399 118.099998 123.329597 96.734848 123.352661 23.818182 123.377808 42.541668 123.399605 25.125 123.41584 50.959999 123.446281 32.796051 123.489441 33.487904 123.510071 15.125 123.561592 115.489868 123.586334 28.107759 123.612839 25.086538 123.632622 43.044998 123.648285 62.765957 123.692734 8.375 123.703484 74.844101 123.745575 10.666667 123.767944 42.027779 123.841774 27.416666 123.89592 18.05921 123.994949 11.333333 124.046646 420.986298 124.082924 347.791931 124.127754 35.444443 124.276894 9.8 124.395981 6.0 124.477478 26.07622 125.033165 22.487904 125.060326 77.093025 125.083748 9.011364 125.212212 15.009615 125.49263 12.1 125.784775 15.408334 126.759163 10.666667 126.895813 6.025 127.104614 16.347221 127.370361 5.025 133.255814 29.888889 133.27179 20.045 133.328018 7.011364 133.348099 12.053572 133.370209 7.875 133.385086 17.571428 133.413147 58.654068 133.428787 127.075615 133.44931 110.152435 133.488693 41.351746 133.536591 8.625 133.556915 19.125 133.581253 49.061275 133.617416 56.672222 133.726013 9.0 133.750153 27.016666 133.77832 18.004999 134.062561 85.368423 134.09581 14299.481445 134.145798 453.050415 134.19458 50.235294 134.225479 68.802635 134.246384 95.209305 134.268829 61.842106 134.32486 61.001984 134.369904 31.556034 134.386185 46.473682 134.470367 30.01923 134.491516 15.019231 134.526291 19.446428 134.565765 70.28125 134.588425 44.002274 134.651993 57.844299 134.697357 16.173077 134.845215 43.923077 135.00441 18.045 135.099121 478.972351 135.235977 7.125 135.26857 74.689026 135.307755 8.0 135.731689 55.666668 135.765182 37.011364 135.78511 16.0625 135.839523 31.333334 136.012833 24.045454 137.058441 1895.010254 137.106705 53.083332 137.126511 21.918478 137.152145 6.333333 137.171646 45.0 137.296112 36.266666 137.372055 41.197582 137.416306 14.532895 137.444168 28.568182 137.477417 18.071428 137.683609 27.1875 137.77536 12.164474 137.876709 23.445 138.026764 98.320053 138.067047 8201.546875 138.115036 208.926285 138.170639 57.570946 138.198288 34.25 138.256668 61.013889 138.275162 129.451797 138.331268 28.020834 138.347595 90.058334 138.393936 58.333332 138.421341 7.013889 138.44072 13.675 138.484238 16.674999 138.503204 13.035714 138.519424 14.125 138.540298 46.038792 138.564636 17.005434 138.599838 8.446428 138.638672 33.140625 138.783188 5.0625 138.840912 30.889706 138.876526 85.877213 139.015488 15.291667 139.048416 12.408334 139.070343 119.63372 139.225235 13.78125 139.323303 11.007353 139.442474 38.960106 140.628021 14.28125 143.185242 14.532895 144.080704 59.625 145.063477 165.915054 146.072189 222.0 146.130966 12.360294 146.315933 6.25 146.918854 21.125 147.046082 69.897728 147.068115 446.571228 147.129379 5.013889 147.175812 13.020833 147.41983 40.440216 147.682434 28.520834 147.716583 23.375 148.07428 783.184326 148.106781 53.035713 148.227203 22.242647 148.297363 26.113636 148.347122 9.2 148.385315 5.0 148.490616 33.090908 148.886688 11.666667 149.056091 55.161289 149.299423 10.125 150.163254 35.487904 150.196243 32.002552 150.234619 27.15 150.26149 17.666666 150.278885 50.004631 150.311371 74.0 150.375641 17.208334 150.392441 23.004311 150.409378 15.28125 150.488815 51.035713 150.529007 13.0 150.59346 89.696053 150.606003 44.017857 150.631927 39.689999 150.704086 16.004032 150.762665 8.5625 150.819717 28.942308 150.839676 31.570652 150.849304 34.200001 150.938492 61.521553 150.973969 10.083333 151.038086 2449.107422 151.074585 24959.507812 151.123993 695.431091 151.182785 93.0 151.217529 36.777779 151.254349 51.142441 151.306976 211.886658 151.336975 42.0 151.365814 43.016666 151.407837 33.333332 151.425079 41.570652 151.479248 33.796051 151.507324 58.78125 151.551239 80.118423 151.585129 25.125 151.615158 33.273647 151.64711 59.00338 151.665695 42.48077 151.696365 34.226852 151.709396 53.002274 151.724548 55.76923 151.803696 20.0 151.906586 32.058823 151.979492 15.090909 152.022385 19.006578 152.042435 173.839523 152.077332 879.481506 152.164154 30.31579 152.21553 22.816668 152.276901 52.222561 152.385757 19.333334 152.451202 24.75 152.541138 7.5625 152.913956 6.0 153.458481 22.048914 153.915985 31.592106 154.118576 9.0 154.351761 46.052631 154.745483 16.071428 155.602356 138.160095 155.638306 11.05 155.817169 41.782608 155.891129 34.223682 160.077927 279.469025 160.110611 17.674999 160.128448 11.0 160.533173 46.723362 160.634354 7.009615 160.795013 63.388157 161.270538 13.125 161.313049 7.5625 161.384964 90.105263 161.40509 25.285715 161.469452 14.0 161.743042 22.0 161.791718 13.148809 161.911224 12.0 161.973618 19.28125 162.061432 19.041666 162.090683 12914.417969 162.141678 347.010132 162.180634 101.382935 162.244766 30.6 162.270004 27.107759 162.293686 11.680555 162.330719 73.49128 162.366257 19.200001 162.398468 33.367645 162.407684 35.058964 162.446915 15.102273 162.465591 58.140625 162.483902 31.321428 162.531555 10.166667 162.577271 10.45 162.594727 37.347221 162.609772 40.570652 162.650375 46.48077 162.678101 23.027779 162.715881 27.449074 162.73201 104.588234 162.788376 28.142857 162.846649 10.066176 163.098297 5135.156738 163.185501 43.0 163.259705 15.125 163.276367 26.375 163.29541 37.625 163.338913 35.322369 163.363846 39.432144 163.39856 65.820457 163.428757 18.05921 163.482132 13.0 163.495483 20.036291 163.571457 49.11842 163.592392 58.920456 163.669022 13.006579 164.103592 381.857819 164.161453 12.25 164.172729 11.0625 164.248138 18.027779 165.163452 19.0 168.141052 8.0625 172.114182 70.555557 172.143509 14.360294 178.086975 11.0 178.601486 21.571428 178.79837 12.017858 178.816605 5.083333 179.069061 1309.742798 179.12355 20.125 179.226273 39.791668 179.245056 19.11574 179.323288 15.2 179.393982 23.032143 179.515198 13.444445 179.73024 28.670454 180.000168 14.086538 180.028015 72.146736 180.070694 111.009956 211.096756 71.307693 211.158264 9.125 239.238022 13.444445 239.405136 17.818182 253.101654 36.160713 253.125397 123.207756 254.111679 61.778847 254.265015 20.19758 255.147842 39.076218 255.335632 19.0 255.364624 7.0 267.115082 24.160715 272.195465 21.942308 272.612518 6.125 280.692352 43.934322 282.147736 386.466125 282.195099 31.39674 282.238922 8.017858 298.571716 44.98349 298.61319 12.009615 300.159546 1118.066162 300.229919 33.777779 300.46402 14.446428 300.660767 8.166667 300.919159 31.571428 301.1633 86.884804 682.00061 28.083334 697.716003 6.011364 1512.167358 26.570652 1603.322876 29.761906 END IONS BEGIN IONS PEPMASS=374.073 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV200748 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=COc1ccc(cc1)C2(CCCC2)C(=O)Nc3ccc(Br)cc3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722088 SCANS=93 108.567215 13.125 109.061447 719.161194 109.101227 28.058823 109.1194 12.027778 109.17392 14.059211 109.217545 24.19758 109.526863 31.100609 109.563248 5.160714 119.046249 94.002548 119.083496 29.4 121.060982 2428.689209 121.123695 44.884804 121.150749 8.0 121.219688 16.0 122.064941 155.050842 122.121513 25.003204 122.132782 7.083333 132.086502 90.302422 132.410645 18.480263 135.038361 59.136364 143.06778 106.787231 143.110733 10.0625 145.048782 194.767334 145.091217 10.666667 146.054565 160.443176 147.06041 200.907791 147.072922 236.826477 147.099091 28.446428 159.100845 105.173615 159.13591 22.066668 159.455719 14.006579 168.076523 223.228958 168.115128 14.142858 168.149109 6.125 169.08342 84.331398 169.649841 10.75 169.955994 1205.729736 170.123871 43.002453 170.189651 14.25 170.251648 19.321428 170.339905 8.45 170.432617 48.153847 170.471146 27.5 170.746094 42.215519 170.932587 59.00893 170.95639 69.458336 171.970901 109.573982 174.001495 33.694443 174.150208 8.25 174.204178 16.53125 174.249786 6.333333 174.273727 24.112499 174.350555 15.25 174.458466 23.5 174.490997 18.361111 174.543671 56.657608 174.693344 9.446428 174.909073 6.446429 175.107681 9434.487305 175.208527 73.689651 175.229401 47.375 175.248749 27.322369 175.271301 26.245689 175.304031 10.041667 175.350342 10.375 175.391357 42.450001 175.405991 43.135868 175.443695 28.225 175.495575 19.625 175.566696 43.011906 175.652634 12.5625 175.663544 36.598404 175.690186 17.164474 175.709549 31.211206 175.880112 25.266304 175.921844 38.153847 175.995193 24.4 176.083374 15.00463 176.111191 772.828064 176.612396 71.235291 177.35524 17.076923 177.501175 10.125 181.956711 32.680557 182.978256 116.273056 183.011856 16.450001 185.935425 39.206635 187.095169 999.951355 187.154709 21.53125 187.209473 12.2 187.228043 33.551472 187.790329 8.041667 196.782166 17.048914 196.875 20.782408 197.852417 22.076923 197.950867 4433.159668 198.009857 147.014709 198.077347 32.570946 198.102081 43.453705 198.158325 67.920456 198.202118 7.083333 198.230423 12.892858 198.308319 51.960526 198.337296 28.006578 198.411697 82.662735 198.445007 9.05 198.54303 32.0 198.597183 27.0 198.950439 151.361603 199.185745 27.089285 199.736053 8.086538 199.966965 81.431122 200.436554 53.587265 200.562057 19.375 201.939957 16.440218 202.127945 19.363636 202.350784 31.720589 203.10025 554.757812 203.138412 31.09091 203.161331 21.125 226.85524 16.05921 235.095596 66.662735 238.017776 684.115784 238.105774 43.598682 238.169312 22.444445 238.718155 29.083334 238.756531 10.083333 239.020447 40.236702 246.122665 39.639999 246.149948 10.009615 248.001343 254.345093 248.031937 43.125 248.288803 18.285715 264.520447 27.015625 264.582703 12.360294 264.707184 15.266304 265.024261 48.002193 266.012878 4148.437988 266.103424 34.55682 266.130035 27.852272 266.19809 14.041667 266.272736 10.160714 266.293213 8.125 266.321869 30.208334 266.344482 42.0 266.414307 42.100609 266.464813 15.1875 266.507599 7.0625 266.538666 24.160715 266.623871 13.090909 266.669312 9.075 266.748871 19.004999 266.835419 13.892858 266.856384 24.025 266.919922 12.0625 267.014984 97.520164 267.072845 13.0 267.504639 30.48077 268.104126 12.892858 276.13385 96.0336 276.476471 29.361111 277.136932 168.94252 278.14325 67.049416 278.187836 5.0625 323.003998 15.482142 323.029358 7.347222 356.059296 416.657837 356.132172 22.183823 356.185242 13.007353 356.356689 13.009615 357.058624 120.565216 357.283508 19.321428 357.63092 29.681452 358.93512 39.862068 371.755646 24.003378 371.789215 59.657608 371.910797 9.556818 372.017303 15.164474 373.080811 28.720238 373.532043 12.0 374.034454 213.078354 374.07196 4148.202148 374.157562 179.338989 374.201233 26.204546 374.2323 21.5 374.270233 11.0625 374.349457 14.005 374.411407 56.920456 374.450439 43.34631 374.498901 11.160714 374.56488 9.007353 374.589966 47.657608 374.753052 10.0625 374.799835 9.025 374.874664 5.0625 374.956238 16.9 375.016235 15.363636 375.073608 148.404999 375.113281 21.654411 375.272217 5.017857 375.333191 10.471154 375.618378 15.285714 375.836121 12.446428 376.217621 17.09091 376.23996 8.875 376.911102 39.125 1203.558594 9.0 END IONS BEGIN IONS PEPMASS=200.176 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV002816 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CCN(CC)C(=O)N1CCN(C)CC1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722089 SCANS=94 100.045692 111.403229 100.07608 30452.863281 100.118073 1243.565063 100.191978 78.623016 100.228622 38.555557 100.249138 61.429264 100.280167 83.939827 100.306717 58.508141 100.341415 78.284393 100.360161 19.654411 100.384331 34.339287 100.397125 84.020409 100.436531 50.395454 100.459778 41.825386 100.474022 30.03125 100.501671 20.003378 100.529755 79.543678 100.560844 54.09 100.571442 32.003788 100.657707 37.532894 100.718033 34.052631 100.766922 15.111111 100.784309 45.076218 100.805336 7.0 100.83065 18.160715 100.909775 36.375 100.959053 8.284091 100.998093 18.674999 101.0709 143.580643 101.189919 5.160714 101.231934 10.0 101.244354 6.125 101.291451 24.0 101.326363 12.321428 101.373398 26.326923 101.491135 13.25 101.512703 26.625 101.841866 38.036289 101.958069 18.625 102.208733 32.939518 102.415009 19.211206 102.467827 47.009617 103.245659 16.408333 112.059593 193.88298 126.477028 27.025 126.498108 40.929878 126.5261 29.53125 126.574745 8.166667 126.631165 41.0625 126.676765 29.388889 126.72731 9.017858 126.78228 9.008333 126.899864 54.153481 127.069199 53.668652 127.086708 5309.553223 127.131683 147.271744 127.162888 14.375 127.189987 17.066177 127.201836 8.017858 127.237022 28.140625 127.280228 13.360294 127.333763 13.5625 127.343582 13.2 127.374084 5.625 127.419662 61.040321 127.456955 8.035714 127.508987 13.78125 127.543373 11.920455 127.629829 22.027439 127.70845 31.089285 127.846092 31.025 128.062546 5.0 128.087967 169.385635 128.120667 13.666667 128.618271 12.183824 131.989868 11.027778 199.228699 8.0 200.174896 649.208313 200.233856 27.025 200.332138 26.6 200.382751 55.333332 200.606049 34.045456 200.705475 25.444445 202.384277 35.81686 1132.554443 25.35 1658.163452 8.125 1676.693726 35.185608 1692.539062 17.28125 END IONS BEGIN IONS PEPMASS=326.133 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688771 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=Cc1ccccc1C(=O)N2N=C(Nc3ccccc3)SC2(C)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722090 SCANS=95 100.019791 623.848389 102.032661 723.167297 102.072853 33.173912 115.030457 222.080444 116.047798 989.887207 116.079491 56.315788 116.75573 34.453705 116.963112 75.201668 117.088127 86.893074 117.373116 38.892857 118.061882 518.713074 118.291412 52.583332 118.338226 88.469444 118.384743 129.022964 118.412682 304.667725 118.45752 354.11557 118.484703 499.350403 118.516403 265.720245 118.557831 300.012207 118.583389 209.326813 118.618713 200.736115 118.636612 179.145157 118.686409 168.5625 118.711533 121.001434 118.753326 70.012497 118.78643 192.0 118.80661 211.541672 118.847168 107.25 118.863159 78.165985 118.883575 98.508926 118.910538 93.365257 118.953835 95.903061 118.965355 92.032257 118.98204 60.119186 119.004585 124.223213 119.049927 306266.25 119.38485 79.34156 119.406723 168.75 119.440063 355.99704 119.478073 252.891632 119.493668 111.159775 119.515633 58.06509 119.535606 147.200623 119.579002 240.132782 119.600746 171.216248 119.62191 184.161469 119.636261 107.654243 119.650246 89.657333 119.670486 163.07251 119.703445 133.26059 119.721497 96.854874 119.741051 116.026314 119.767632 76.965111 119.790787 71.403755 119.820236 59.143948 119.845512 115.47084 119.858521 115.416664 119.887688 64.876518 119.936348 110.727386 119.960449 48.478794 119.982193 67.863174 120.015892 38.25993 120.052795 12770.386719 120.111298 367.107758 120.162315 108.243095 120.194496 180.88356 120.207779 139.22258 120.229965 85.340912 120.254463 73.990273 120.299492 72.169121 120.327942 141.216553 120.354851 64.435295 120.38826 48.29657 120.416519 98.160713 120.450775 54.408333 120.482231 41.357143 120.496498 89.875778 120.520729 146.016663 120.57251 86.041664 120.595261 150.485626 120.771408 81.682434 120.843994 88.988922 120.905426 73.005951 120.935158 40.0 121.036942 37.361111 121.097282 47.8125 121.249214 35.281979 121.310387 36.112499 121.464241 44.46154 121.550919 36.23077 121.584885 53.653847 121.615112 50.960526 122.00441 41.224998 122.1745 35.099998 133.075424 541.595215 134.058121 113.248711 135.025574 1276.431274 135.141129 38.29657 135.436493 36.017857 136.019424 525.134216 136.072479 85.224998 137.121765 43.038792 142.748245 43.130436 173.105881 186.446426 174.100601 585.617798 175.615433 35.598404 176.050888 640.644409 178.067657 120.122551 190.069122 38.016666 190.088364 32.926281 191.037811 67.248077 191.116837 2274.29541 191.525269 38.005951 192.042023 77.288368 192.067368 214.024994 192.103348 35.002777 197.066635 49.905487 206.079605 120.641029 209.10643 342.263672 212.104721 711.612915 212.281113 32.083332 233.072617 415.531006 234.098328 268.267212 235.083542 744.612244 236.080307 163.816666 240.469543 102.320312 250.670929 71.425003 251.675537 66.897728 252.069214 81.066177 252.111008 6919.633789 252.181412 171.960052 252.27063 36.0625 252.315186 77.164474 252.392303 51.259617 252.568634 40.760136 252.72139 56.032143 253.113846 891.414185 324.03006 77.5 324.220337 34.625 326.130402 1148.120972 326.228058 32.112499 327.148102 133.442307 367.424316 33.642857 619.078064 113.201218 753.37915 39.336113 END IONS BEGIN IONS PEPMASS=448.098 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV671636 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC1=C(C(=O)c2c(F)cc(F)cc2N1)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722091 SCANS=96 126.032608 70.361115 139.061829 51.404999 149.020813 84.451614 156.025604 47.49128 165.065353 53.191036 166.047379 266.432892 171.228195 68.483025 176.032089 52.013157 177.012848 54.315216 202.048416 59.049603 205.050293 50.55682 207.046234 80.447365 208.046341 45.150002 220.060242 47.408333 222.07251 228.779694 225.046646 130.526321 228.061325 172.463242 232.05278 203.045364 233.057693 58.020832 238.046448 101.785713 242.080856 141.666672 243.085632 247.023804 244.055679 253.169556 251.050003 59.25 252.06076 196.415649 256.053253 76.083336 258.072174 209.789566 259.069458 97.657608 260.220551 51.46154 268.790649 45.612499 269.065979 147.410263 269.202515 68.297836 270.029541 76.735001 270.072144 4968.304199 270.185425 44.160713 270.322998 87.211845 270.699951 64.097893 270.785553 44.108109 270.86615 71.2192 271.080811 1519.293213 271.710541 51.160713 271.92691 49.595341 272.05191 161.520828 272.082733 155.246155 275.506195 55.00893 278.077789 67.98349 279.062225 829.547913 285.236816 107.033539 286.06723 183.614456 286.333344 49.654068 303.060333 104.595238 308.04306 94.166664 315.499146 50.160713 317.354095 91.24662 318.07309 108.479477 320.062897 66.235291 321.079346 56.091419 327.081085 61.889706 333.091003 48.786766 344.080811 97.160088 361.090668 908.866211 362.097504 388.006744 363.095306 64.512497 378.092346 281.233643 379.102539 119.980003 380.099335 94.214996 383.373047 95.29657 402.547943 66.800003 402.597382 62.703949 405.076569 137.07547 406.076447 72.246948 420.10083 80.197578 428.892181 49.404999 441.025116 50.0 443.464111 75.36364 445.066895 56.07143 445.099335 72.889153 445.139954 153.480164 445.204102 325.721771 445.301086 308.526642 445.394745 550.306946 445.458893 444.024994 445.505035 364.027771 445.5354 308.541656 445.579926 356.148926 445.641052 248.911362 445.695465 178.905823 445.753296 184.89473 445.79007 166.92392 445.832031 266.204559 445.881165 182.787033 445.933624 166.029221 445.970306 115.61731 446.042053 181.163635 446.091827 180.688599 446.13327 76.307693 446.187622 211.016129 446.218567 194.413788 446.322632 123.273056 446.396881 154.230774 446.447113 191.025833 446.481476 276.388519 446.591553 141.125 446.667145 106.201614 446.763977 229.529465 446.826721 65.75 446.888275 193.543274 446.943481 149.564102 447.075439 107.625 447.155396 82.489998 447.190613 83.75 447.280334 186.088043 447.355865 106.682526 447.437958 102.875 447.493927 79.035713 447.585297 127.048782 447.619476 66.84375 447.692078 51.851414 447.743469 104.121216 447.787628 46.027779 447.890228 42.18409 447.911011 66.820457 448.010193 288.185608 448.098694 413861.9375 448.769501 222.050217 448.825104 69.937088 448.850067 170.800003 448.899475 456.377502 448.93631 371.164948 448.961761 190.4888 448.995209 79.677292 449.029602 256.976379 449.101227 46611.425781 449.430908 131.383896 449.472382 138.780746 449.515747 188.889694 449.591858 87.522003 449.65802 350.516907 449.723938 311.341248 449.80423 273.088806 449.886047 91.56781 449.9328 114.300003 449.993378 47.0 450.03894 164.580887 450.107758 161.92421 450.166656 183.197311 450.243866 211.600113 450.319702 48.657383 450.437775 96.308769 450.472229 60.515514 450.568115 110.224998 450.651123 108.214027 450.681549 66.167091 450.786652 63.60923 450.819763 64.696426 450.877716 122.257996 450.93335 60.358418 451.049042 100.003571 451.093475 60.262245 451.19928 45.16346 451.28656 55.142857 451.373718 64.335052 451.402863 115.361694 451.449432 44.763542 451.555023 75.407417 451.621796 82.20192 451.978882 47.708069 452.093597 68.561874 452.128204 48.752365 452.383301 53.852272 452.445435 46.102272 452.645905 56.401924 452.700195 64.76136 453.52478 58.681602 453.79248 43.094696 456.600037 57.720589 461.287506 60.723362 465.654114 49.964287 473.63916 69.755432 505.52533 43.613636 557.935974 55.027027 889.905396 66.056816 END IONS BEGIN IONS PEPMASS=362.152 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV687798 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722092 SCANS=97 106.063026 112.199997 116.049171 161.595581 122.039154 152.357559 128.173172 15.005435 135.049606 15.532895 137.025604 47.011364 137.048767 107.245003 141.04512 52.375 144.043457 174.801315 146.044373 59.603573 150.035965 148.616272 150.069839 63.810001 151.040955 51.455647 152.23761 20.185606 158.249756 24.053572 159.049515 41.432144 160.056381 174.232147 160.089767 18.083334 160.106552 15.111111 160.19458 27.375 163.046005 78.446426 164.275665 42.370613 165.045731 117.560188 169.047241 147.669586 171.055618 110.001984 171.296356 30.840117 171.574234 16.173077 171.986008 36.960526 173.033325 20.185606 174.055649 189.027771 175.030029 98.711021 175.065155 158.552277 175.198395 28.670454 178.032227 308.715118 178.970978 22.307692 179.038513 995.888977 179.09523 44.0 179.147263 19.005953 179.681366 60.24662 179.744461 29.11574 180.045349 150.10257 181.049698 21.556818 184.064301 81.001663 184.235992 27.032143 186.092285 89.09375 188.050766 273.50769 190.209961 16.008333 191.05275 249.828568 192.039902 120.671295 193.040756 374.344147 193.076477 159.029205 194.059601 171.165543 194.099014 16.125 194.342926 34.842106 194.67038 31.125 195.054001 48.720589 198.078232 127.560188 199.047989 162.685974 199.2453 26.222826 199.391541 27.013159 199.446487 16.674999 200.070053 78.01786 200.444229 27.014706 200.816437 70.507812 201.027283 194.199646 201.062317 339.420074 202.064926 324.763885 203.033264 78.063774 203.06282 204.345749 204.046402 205.324646 205.041153 872.208008 205.077942 639.674744 205.205673 42.037037 205.270462 30.515244 205.973877 29.004629 205.998322 26.455645 206.039948 73.515244 206.054947 97.523811 206.082184 183.524994 206.365494 34.326923 206.912674 15.083333 207.06131 30.25 210.099594 58.200001 210.320572 29.206633 211.097397 62.202274 211.81279 40.33654 212.456757 34.722221 213.065231 184.5625 213.094742 36.00658 214.055679 58.03846 214.233719 31.27174 216.900696 29.520834 217.036911 80.75 217.148239 17.333334 217.96019 23.666666 218.060333 187.153839 218.083099 73.570656 218.154953 15.4 218.729813 56.32143 218.908127 16.006578 218.97998 28.446428 219.058395 1341.796753 219.144974 38.200001 219.268646 23.09091 219.443054 36.404999 219.484085 21.9 219.902298 18.75 220.065964 307.395569 220.150497 30.603571 220.842773 23.907259 221.07251 2111.003662 221.115524 88.493851 221.158157 20.285715 221.240952 19.266666 221.272003 52.03125 221.328079 15.571428 221.365158 26.118422 221.394974 29.086538 221.572266 24.004311 221.666931 31.779411 221.691528 26.111111 221.748123 57.23148 221.811279 35.003204 221.927536 23.041666 221.955658 15.0 222.072189 195.475677 223.082397 68.596909 224.37851 31.844999 224.473145 48.25 225.063187 100.688889 225.089737 145.024231 225.2435 27.009615 226.132202 44.469444 226.292297 23.568182 227.077835 35.125 228.108704 55.964508 229.076706 48.280739 231.060684 17.027779 231.093445 241.398026 231.131668 23.901316 231.198212 17.363636 232.076614 91.0 232.094055 58.200001 232.560867 18.200001 233.074463 1796.968994 233.223389 26.760136 233.359375 37.361111 233.499741 35.00338 233.632675 35.06649 234.079971 409.815613 234.127487 37.04348 234.921341 21.045 235.089218 192.734085 235.34317 30.191177 236.021103 15.148809 238.953796 22.289286 239.080444 140.714279 240.07341 42.100807 240.11705 55.008335 240.150665 106.469391 241.097382 550.040894 241.163849 15.019231 241.835159 43.5 242.696915 19.242647 242.836319 55.137932 243.095306 82.315216 243.311249 20.200001 244.077209 109.111366 244.31308 15.048913 245.073212 403.362946 245.118561 29.0 246.081467 294.71933 246.691406 127.820892 246.826416 38.810001 247.001755 51.939392 247.087769 1942.82373 247.156265 54.022728 247.289963 20.200001 247.488327 36.140625 247.685623 23.03125 248.088837 60.0 248.113129 16.321428 248.359558 21.75 253.123871 125.32415 254.054993 69.020836 254.090912 124.169121 255.006058 36.557693 255.049561 51.231556 255.10376 313.0802 255.866211 27.515244 256.107971 310.083344 256.267059 43.054825 256.668304 50.400002 256.708466 53.565216 257.1091 55.006943 258.214447 18.307692 259.086365 139.882431 259.435486 75.367645 259.478577 74.11364 259.504944 90.183441 259.543945 57.805 259.587463 121.030487 259.65097 97.25 259.676514 100.615387 259.710907 126.844299 259.761749 177.017853 259.78598 145.005554 259.824371 112.537788 259.864746 40.003788 259.91333 64.532608 260.000916 39.061275 260.016693 32.44643 260.042938 32.160713 260.085052 38.003571 260.108643 74.48214 260.194489 16.25 260.242249 16.322369 260.41626 84.021225 260.46228 96.695656 260.494385 36.44643 260.550201 61.25 260.697937 33.041668 260.736603 24.291666 260.760803 38.160713 260.837433 37.052631 260.874329 65.235466 260.951141 52.599998 261.00058 15.625 261.035706 88.945221 261.104706 79811.921875 261.174072 3947.181396 261.504822 37.353413 261.554382 254.815567 261.610229 112.84285 261.663727 80.011131 261.701233 182.444183 261.753479 76.966164 261.778473 240.224716 261.845428 60.307144 261.90036 146.166046 261.941284 47.404999 261.995392 90.290909 262.030975 34.258335 262.107086 8259.979492 262.175415 254.738235 262.228699 83.553032 262.281738 125.388504 262.297028 101.695259 262.32962 54.728176 262.385193 75.585487 262.398163 81.19104 262.454681 37.151722 262.503662 59.005001 262.532471 17.951885 262.587311 65.118423 262.673187 55.064518 262.694061 21.017857 262.718292 23.918478 262.768799 27.520834 262.887299 77.175003 262.916595 25.78125 262.988251 28.102272 263.050293 15.183824 263.111023 143.595337 263.185364 79.306252 263.202515 33.390625 263.244812 30.671297 263.281891 27.387821 263.361633 42.714287 263.378815 40.470589 263.490234 36.083332 263.558411 35.130318 263.608704 46.076923 263.69397 28.002907 263.852173 53.030304 264.338409 18.071428 264.864655 27.285715 265.907562 20.036291 265.966705 75.040581 266.062317 23.440218 266.390045 23.053572 266.966034 39.490383 267.094696 27.032143 267.13739 220.491379 267.566711 15.1875 267.814484 36.764706 268.07074 163.929047 268.106995 203.5625 268.144836 322.273224 268.205261 23.0625 268.752441 28.670454 269.11319 240.407928 269.1315 169.446777 269.31665 16.0 269.613617 15.048913 270.030304 66.223213 270.070068 35.111111 270.121857 1044.350586 270.188171 105.65097 270.266235 15.889706 270.476562 17.28125 270.631409 31.089285 271.119354 106.256577 271.592438 27.113636 271.975464 43.025002 272.044586 58.400002 273.104187 1061.60498 273.190063 46.107456 273.228333 44.005951 273.30899 29.0 273.679047 21.076923 274.107239 170.878052 275.118073 323.189056 275.150177 28.28409 275.393677 34.017857 275.616119 16.011364 277.461853 17.066177 281.134491 54.91848 281.364044 24.01923 283.134277 107.571205 283.398529 28.038462 287.083344 62.125 287.116425 28.28409 288.114075 118.049416 288.145721 93.445 289.356598 25.347221 289.403961 26.19758 290.118958 37.125 291.72287 54.011906 291.865356 27.023935 294.124542 48.045212 296.099335 115.599998 296.138336 755.297546 296.250275 31.360001 296.39502 15.471154 296.598175 40.013157 296.832458 17.111841 297.10611 89.420456 297.139648 124.730263 297.240082 16.0 298.006927 34.515625 298.154846 1426.19165 298.223663 24.004311 298.302551 17.321428 298.415863 27.06649 298.770966 30.245001 299.15683 252.009293 299.204407 16.240385 299.306061 31.072674 299.348206 24.603571 299.488708 23.84091 300.693695 26.041666 301.082367 631.450439 301.123444 1011.081299 301.198669 29.041666 301.487427 20.889706 301.592712 54.63269 301.718475 22.030405 302.094727 174.3125 303.112579 31.083334 303.776276 33.041668 314.147919 32.090908 314.183411 24.306818 314.264954 25.0 314.388275 22.048914 314.436829 56.708332 314.585785 16.568182 314.828766 21.242647 315.101837 193.888885 315.139282 47.388889 315.327972 46.002453 316.10907 724.68158 316.145813 6361.989258 316.218811 214.010925 316.246246 169.240082 316.277618 196.140823 316.32666 174.518677 316.374481 118.75 316.428436 116.84375 316.470459 250.360123 316.553284 124.462837 316.579529 138.656616 316.647614 174.621323 316.678101 109.761902 316.742157 96.136108 316.817596 67.066177 316.841797 53.32143 316.904938 100.321808 316.954376 101.189392 316.998474 126.002121 317.042419 63.556034 317.069275 63.689999 317.111359 135.522385 317.150024 656.773865 317.259766 82.68145 317.317322 60.008335 317.337616 52.072582 317.41864 101.224998 317.447754 74.644737 317.467712 80.160004 317.497711 100.367424 317.535797 63.432434 317.573456 35.008335 317.646606 32.0 317.683411 25.375 317.712189 51.881096 317.752472 16.440218 317.777679 39.172871 317.837158 50.612499 317.87677 42.273647 317.89563 32.185608 317.993469 212.173782 318.030121 64.36364 318.162415 150787.109375 318.752716 181.344177 318.842285 156.113907 318.895721 207.487091 318.994171 168.77446 319.027344 81.593803 319.165314 16520.628906 319.262268 332.875488 319.310455 158.705338 319.354431 134.504623 319.45166 27.415384 319.510284 45.584015 319.580078 90.163185 319.608521 79.228996 319.647034 67.012497 319.699982 80.284088 319.731354 42.770054 319.771057 161.520676 319.831818 100.723213 319.867645 18.680555 319.915283 38.027779 319.957031 57.840115 320.004669 28.846508 320.039764 69.0 320.089111 16.066177 320.125366 41.183823 320.166382 316.073517 320.22821 43.969376 320.321686 33.821022 320.394165 18.076923 320.430725 26.482143 320.511627 40.941177 320.566528 20.666666 320.606903 78.016792 320.63739 24.011364 320.7258 27.321428 320.780182 22.367647 320.847168 35.671295 320.892548 23.245001 321.015564 38.020832 321.104492 18.15 321.173981 24.454546 321.223083 23.642857 321.267242 37.135868 321.407623 21.480263 321.528564 23.032143 321.778137 15.111111 321.790894 19.482143 321.921692 16.173077 322.111237 22.446428 323.008759 21.036291 323.107422 18.375 323.840912 32.111362 323.980347 22.285715 328.38324 30.25 329.115234 32.008335 341.081177 26.041666 341.910553 26.07622 341.955536 35.0625 341.998749 40.720238 342.064972 18.004311 342.100311 68.432693 342.156921 41.117645 342.187836 19.142857 342.219971 45.531864 342.309509 24.140625 342.406189 28.888889 342.451141 32.285378 342.723785 21.892857 343.153961 41.065788 343.188232 39.520832 343.322693 22.375 343.521698 33.969826 343.735413 95.371948 343.801422 18.75 343.888336 32.008335 343.963654 33.400002 344.141754 20315.341797 344.220551 596.246582 344.27298 146.471161 344.352936 76.347221 344.426697 161.093948 344.444977 118.05896 344.483795 65.149391 344.524139 111.004036 344.584778 70.3153 344.615051 76.778572 344.661926 73.0 344.700256 83.809998 344.738739 37.692307 344.770081 67.903687 344.793976 53.875 344.824463 40.063774 344.865692 75.560974 345.033691 49.923912 345.057098 39.011364 345.106506 36.6875 345.144714 2080.806152 345.221436 54.164474 345.248566 64.555855 345.37384 20.020834 345.408447 20.778847 345.490082 31.020834 345.533142 32.08654 345.63562 77.325706 345.929962 20.008333 345.949493 20.048914 346.020721 26.005434 346.146118 91.777779 346.273132 31.695652 346.583832 27.125 347.244476 24.013889 347.30368 18.918478 347.48468 22.1 347.970306 21.083334 358.109894 20.160715 358.373291 22.048914 359.77948 45.375 359.883209 65.014709 359.923218 22.075001 359.999115 103.520164 360.108521 41.680557 360.140594 33.347221 360.231628 72.640152 360.31369 88.653061 360.3508 72.612289 360.404694 42.025002 360.449036 17.25 360.583954 102.36161 360.649109 38.791668 360.721497 25.333334 360.761414 23.118422 360.893524 61.018444 360.932953 45.431122 360.992737 36.049999 361.045624 40.723213 361.164703 22.0 361.217407 39.727272 361.475433 20.004629 361.632843 46.015625 361.660675 20.020834 361.704224 21.25 361.829742 22.367647 361.971222 18.532894 361.988892 17.680555 362.152191 47201.339844 362.233307 2006.23584 362.429688 98.939285 362.522034 47.88409 362.54892 102.480667 362.582153 51.367958 362.620605 93.238838 362.641052 70.451881 362.677673 54.003288 362.695587 47.640732 362.74411 81.183632 362.773163 57.412312 362.838623 110.053612 362.881165 68.772766 362.916321 116.209686 362.932495 68.577904 362.96817 40.261539 363.013336 67.938225 363.041077 30.082033 363.081329 110.259407 363.154266 5074.82666 363.233093 191.431076 363.311188 74.632812 363.369019 53.092594 363.410278 109.172417 363.462555 26.699324 363.503906 49.125 363.587402 54.824547 363.668823 17.065901 363.701721 53.29657 363.78009 28.799999 363.973419 50.385273 363.993439 16.25 364.03302 23.728449 364.059753 41.967106 364.156555 164.51738 364.226257 40.326614 364.300049 26.125 364.477997 29.760136 364.992706 36.89352 365.189026 15.035714 365.217102 18.25 365.249084 42.96154 365.920563 16.011364 366.573334 34.149391 366.833191 15.041667 367.662659 25.520834 405.818573 21.016666 544.30365 32.444443 750.562378 42.901318 END IONS BEGIN IONS PEPMASS=357.198 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV676270 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=C[C@@H](N1CCCC[C@@H]1c2ccc(OCc3cccc(F)c3)cc2)C(=O)N INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722093 SCANS=98 101.069954 548.837769 101.176376 21.030405 101.302391 19.003788 101.667145 35.05357 105.068611 43.222828 105.31572 9.240385 106.576637 13.78125 107.049194 1996.927979 107.084534 198.515152 107.122849 20.349138 107.253029 28.670454 107.401947 12.347222 107.779259 17.657608 108.365105 23.0 108.444801 28.799999 108.478722 69.33532 108.512451 36.520161 108.528137 25.125 108.563438 79.064514 108.588867 13.111111 108.608627 101.047417 108.631966 26.84091 108.651405 18.071428 108.68605 79.003204 108.722336 39.694443 108.785622 36.142441 108.923569 22.681452 108.94294 24.083334 109.045387 27837.525391 109.090019 1077.662109 109.136452 50.98312 109.151688 25.375 109.177078 75.118423 109.199883 118.128922 109.224785 78.333336 109.258286 52.862068 109.27951 48.632484 109.302216 67.53125 109.340797 99.280739 109.392082 114.739639 109.410683 105.013237 109.439919 60.448288 109.458694 64.249115 109.475098 39.888889 109.518028 12.875 109.537804 9.086538 109.563606 59.051231 109.589203 27.009615 109.603622 47.137932 109.636688 36.408783 109.691696 65.125 109.759834 25.25 109.81131 24.016666 110.022964 29.349138 110.047852 1061.899658 110.09671 412.598419 110.150627 7.009615 110.277008 37.8125 110.424911 30.0 110.602333 21.285715 110.699402 27.75 110.7836 13.048913 110.801521 33.023937 110.882545 36.905487 110.999367 12.008333 111.203072 12.041667 113.793716 27.892857 115.080429 96.45755 115.120148 7.017857 119.04969 18.9 123.061295 52.002274 127.054436 72.757812 127.085045 154.126755 127.122261 14.163462 127.229759 10.041667 127.420013 259.989685 127.456459 19.666666 127.469246 9.05 131.048981 27.125 132.091125 85.313637 132.495453 42.45153 133.06459 498.1315 133.099075 281.428558 133.123962 137.347824 133.160095 19.083334 134.067932 65.657784 135.0578 59.413235 135.073883 24.416666 135.76619 21.003048 137.07663 75.778061 137.09639 135.213654 137.145065 9.035714 138.068192 123.280701 141.102036 213.865936 141.185867 16.125 141.372482 12.360294 145.066254 70.440071 145.099609 81.714287 147.062866 10.125 147.08165 215.163284 147.117874 93.005814 148.077484 37.361111 151.222061 26.020834 151.268677 8.25 151.808746 18.005953 152.08551 275.242706 152.323563 13.009615 152.55275 57.700001 153.329773 16.28125 154.322403 23.529411 154.450165 46.240002 155.09079 58.142857 155.118668 793.231812 155.174194 39.894737 155.256134 8.5625 157.065948 12.28125 159.057571 266.032135 159.080978 593.818848 159.134338 10.45 159.175613 10.45 159.486832 17.892857 159.895218 41.009617 160.087372 145.1604 160.379501 25.326612 161.076492 63.274349 161.095551 971.393494 161.153671 22.25 161.223831 13.083333 162.101105 136.481476 162.381912 38.938831 164.08577 171.521744 165.038086 8.086538 166.100464 385.951141 166.140991 17.625 170.290909 7.0 173.09581 284.236755 173.159988 7.5625 173.342697 7.025 173.637939 9.75 175.089218 122.641304 175.109604 70.094696 175.138412 8.025 176.036942 16.0 176.10762 347.855072 176.172501 17.28409 176.221634 10.008333 176.487885 17.9 176.535812 12.059211 176.707016 23.1 177.114075 69.002548 177.270874 9.240385 178.122406 146.800003 178.166702 9.086538 178.237411 47.852272 178.60524 25.205 180.4254 9.25 185.093338 123.574326 187.094177 206.003204 187.133591 13.45 187.339523 16.680555 188.372253 16.142857 190.122131 90.793602 192.091049 65.260803 192.119919 85.191452 192.17746 13.048913 195.092102 170.044937 195.184174 16.01923 195.731323 15.5 197.080643 37.48077 197.102524 138.290253 197.177032 9.284091 201.067535 92.291664 201.109695 8.086538 202.968643 15.408334 203.068222 22.681452 203.102905 11.008333 203.130417 690.799072 203.192169 18.075001 203.216583 19.041666 203.584137 17.13587 203.668533 21.048914 204.138123 5335.508789 204.198181 151.199997 204.299545 15.4 204.325577 40.450001 204.354279 44.026161 204.40892 26.245001 204.433868 13.183824 204.463699 22.405001 204.488586 36.003571 204.529007 27.1 204.583847 37.907257 204.674438 43.367424 204.69606 19.125 204.751755 29.225 205.141922 189.125 205.414978 9.041667 205.643661 7.333333 205.684326 19.058823 205.794296 18.075001 206.133362 290.227936 208.056183 14.0 210.083344 80.030304 210.123779 9.013889 213.106979 293.502594 213.780533 62.04348 213.816284 10.0 213.855011 9.142858 213.902603 27.375 213.976562 13.25 214.009735 40.149391 214.038284 31.125 214.058563 16.799999 214.23291 44.3125 214.35611 33.048912 214.41684 15.360294 214.545441 19.225 214.722168 11.0625 214.79924 11.059211 214.930084 23.480263 215.086395 10200.163086 215.146652 239.539185 215.170273 106.769234 215.20224 31.03409 215.231262 38.796051 215.28894 86.547295 215.321625 51.200001 215.345764 61.641026 215.391174 31.367647 215.444534 74.0 215.481934 62.010868 215.526917 30.375 215.548645 13.920455 215.590378 45.791668 215.624695 16.008333 215.651611 26.235466 215.677292 23.1 215.702698 36.084461 215.752335 51.489864 215.831573 26.785715 215.886612 15.13587 216.048813 10.160714 216.088455 795.961975 216.173035 28.246952 216.202591 12.0 216.249893 13.0 216.29071 14.291667 216.340973 23.28409 216.394547 19.339285 216.423615 14.694445 216.518631 18.25 216.608078 32.017857 216.780334 29.5625 217.044067 53.297619 217.15567 21.625 226.080048 66.094231 226.111404 75.069443 227.085526 45.002777 229.121414 112.34977 229.187866 7.347222 229.461929 17.083334 230.10878 137.896271 239.083099 74.734695 239.846939 23.041666 240.090302 66.248291 240.470245 12.360294 241.001266 21.482143 241.105804 324.840332 241.137589 742.374268 241.186829 29.680555 241.215912 63.5625 241.2715 16.142857 241.423309 28.1875 241.677261 12.053572 241.996475 18.605 242.143723 53.222221 242.283447 29.06579 243.115891 48.679054 243.150848 83.13298 243.421906 17.160715 246.755173 22.0 247.14563 294.246613 248.14978 20.408333 251.126877 48.339287 253.420639 47.355392 255.115646 62.0 255.578262 23.226852 256.12207 21.0 267.120453 56.367424 267.361389 41.172871 267.446991 34.086956 267.492493 16.266304 268.125122 101.183823 268.716522 79.125 269.134674 2170.105957 269.226227 17.200001 269.259674 50.848076 269.283142 40.852272 269.314423 32.142857 269.339233 34.173912 269.467712 15.125 269.508118 12.125 269.549133 20.889706 269.80191 15.1875 269.849548 13.125 270.136963 207.113403 270.165131 58.89352 270.585632 22.363636 270.972961 9.8 271.145142 124.846153 271.209381 8.680555 272.152313 103.781593 282.292969 31.066177 284.365448 27.107143 284.433807 33.570652 284.601776 51.227272 284.628815 54.208332 284.678619 26.480263 284.788116 22.05921 284.845673 32.142857 285.00528 44.219204 285.068695 16.0 285.229492 11.111111 285.368103 8.125 285.404083 13.471154 285.716248 26.1875 285.77951 15.892858 285.876099 33.969826 285.945801 19.0 286.071045 35.25 286.093353 85.773514 286.160461 12616.487305 286.230103 349.298767 286.270844 103.559998 286.31955 113.51136 286.389069 60.011906 286.421783 95.5 286.466522 114.333336 286.520599 42.666668 286.557129 60.615383 286.579437 60.333332 286.623505 54.025002 286.683014 74.806252 286.758667 36.008335 286.814667 40.185608 286.8461 57.18182 286.874939 28.008333 286.910706 40.235294 286.940918 32.017857 286.988831 14.0625 287.071503 26.102272 287.164185 1373.350464 287.253387 31.025 287.282806 14.892858 287.453094 36.695515 287.46582 12.166667 287.525696 16.674999 287.601227 16.035715 287.814514 59.704544 287.957214 36.960526 287.979034 24.132353 288.588562 11.778846 289.042999 16.086538 289.079315 11.778846 289.195801 30.692308 289.899506 22.0 291.342224 12.1 295.147583 230.010422 303.873688 29.388889 306.287201 12.892858 306.901031 45.322369 307.189423 11.0 308.93396 9.075 309.007233 11.321428 310.022522 15.408334 310.158142 14.00463 310.197815 42.208332 310.231689 16.03125 310.263306 47.211208 310.330261 68.125 310.379852 63.173912 310.408325 91.0625 310.428894 93.038582 310.492462 83.471153 310.542847 43.224998 310.600433 43.888889 310.653351 12.25 310.710541 75.858765 310.760345 23.240385 310.803619 60.25 310.862732 52.960106 310.912476 28.053572 310.968048 12.160714 311.03067 63.685974 311.107788 45.362904 311.220612 10.160714 311.255951 12.240385 311.274261 22.022728 311.319489 43.0 311.372559 38.450001 311.444946 58.0 311.497803 67.820457 311.572205 78.0 311.600586 54.375 311.627747 26.163462 311.70636 49.045212 311.820862 25.048914 311.93634 22.694445 312.035858 20.266666 312.115814 115.561043 312.176819 60277.582031 312.253235 3027.391113 312.522308 107.658333 312.615601 203.390793 312.681213 152.164536 312.718384 99.029343 312.73941 91.875 312.783905 61.300213 312.865051 151.109894 312.93866 96.196426 312.959351 56.390873 313.021973 70.892998 313.057465 57.985607 313.09375 70.111115 313.127411 103.819672 313.179413 5989.043457 313.251648 184.109451 313.270721 120.138725 313.307831 127.681602 313.368958 86.146111 313.434967 102.151192 313.501587 107.603485 313.567719 100.557014 313.581024 90.047768 313.621948 78.826775 313.679993 47.664062 313.725098 18.875 313.749756 45.5 313.7724 34.0 313.795959 25.174999 313.828156 18.28409 313.846832 29.557692 313.905792 45.307693 313.938934 11.347222 313.97702 52.142857 314.051758 13.0 314.098022 7.05 314.122803 39.75 314.238403 25.5 314.268311 57.08654 314.336304 52.117645 314.381866 22.008333 314.418732 10.086538 314.437225 8.086538 314.472778 29.094696 314.530365 40.059212 314.579132 32.0 314.612091 31.889706 314.658447 14.471154 314.703888 29.360294 314.805023 35.480263 315.128571 16.025 315.209137 56.516129 315.375854 24.560184 315.496124 7.875 315.517792 21.174999 315.5672 13.225 315.833038 28.583334 316.36557 18.011364 316.435181 12.041667 316.678894 16.25 316.693512 27.226852 317.38681 18.225 317.559692 12.471154 318.894714 20.016666 320.16864 16.0 321.178894 9.240385 325.840729 10.208333 334.769287 19.113636 339.185547 45.671295 340.172913 271.454224 341.177216 27.006578 347.374054 10.0 353.590271 23.272728 354.80542 14.25 354.825073 50.657894 354.865509 20.5 354.884155 31.100609 354.924255 79.007576 354.96524 101.564102 355.099487 113.30616 355.210297 51.066177 355.257721 72.052963 355.290283 44.224998 355.310638 29.013889 355.340698 29.556818 355.3992 152.482147 355.440582 61.075001 355.485413 43.023937 355.530029 28.568182 355.591827 83.186729 355.625031 32.049999 355.651276 11.086538 355.783173 68.315788 355.815125 37.00658 355.862885 16.0 355.903381 52.49128 355.961639 18.777779 356.02066 76.18409 356.117401 39.328949 356.158661 66.083336 356.195038 80.592216 356.251709 13.125 356.301117 17.025 356.335724 65.120369 356.383667 71.809929 356.506439 49.520832 356.565643 104.508804 356.89325 9.556818 356.925232 14.009615 356.98941 45.160713 357.015991 44.035713 357.109589 38.020832 357.198334 66605.0 357.27887 3332.47583 357.590607 69.26339 357.632111 41.564816 357.699402 103.132957 357.72464 85.767311 357.755646 133.013824 357.816132 176.482697 357.926025 120.150505 357.965149 143.5 358.045685 128.972977 358.080811 81.19355 358.118835 53.233082 358.199921 7792.652344 358.327606 116.640663 358.400787 92.199074 358.432098 55.003571 358.476746 40.833332 358.519348 30.441668 358.554626 57.625759 358.590088 42.954849 358.633667 63.299545 358.659668 57.650291 358.685944 41.883144 358.731262 43.765625 358.761871 13.240385 358.799957 66.035713 358.842896 78.901314 358.945404 77.264709 359.011871 47.052967 359.060608 45.900864 359.085175 38.722164 359.139557 78.649902 359.173401 90.0 359.293335 9.446428 359.322693 9.160714 359.354218 54.625 359.414093 11.0 359.447571 51.939392 359.473877 17.086538 359.545837 26.446428 359.678101 29.529411 359.845032 20.125 360.008057 29.025 360.040955 12.075 360.080566 14.322369 360.206787 77.837029 360.235657 15.0 360.285248 9.102273 360.305084 39.120369 360.784332 8.680555 360.985657 8.284091 361.502319 23.532894 361.699615 9.2 362.282318 22.027439 362.335297 13.0 362.733368 59.132248 362.951416 9.0 369.36441 49.165321 372.215942 8.0 505.908661 10.375 1369.150635 35.036289 END IONS BEGIN IONS PEPMASS=679.142 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688978 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CCP(=[Au]S[C@H]1O[C@@H](COC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C)(CC)CC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722094 SCANS=99 103.037704 57.205002 103.054634 19.446428 108.411026 35.941177 108.48172 51.896278 108.511948 10.027778 108.577362 27.625 108.616226 68.28125 108.687256 11.025 108.963104 22.521551 109.028145 12105.345703 109.070854 337.541656 109.083511 193.526321 109.100609 90.775642 109.117157 62.439999 109.15239 88.490196 109.181458 53.021225 109.206726 34.027779 109.23439 70.120369 109.27597 72.324997 109.301086 27.022728 109.334824 13.5 109.347839 23.208334 109.383553 23.363636 109.406372 14.694445 109.422523 66.520164 109.440331 54.025002 109.475754 9.013889 109.487244 19.321428 109.519432 7.0 109.561714 144.45192 109.605011 7.75 109.621399 28.181818 109.68647 27.657608 109.738396 26.041666 109.799942 36.058823 109.971367 29.761906 110.030594 356.058533 110.05925 40.211208 110.077438 9.102273 110.208656 27.390625 114.190956 10.006579 127.038101 1665.003296 127.085464 49.875 127.111763 9.284091 127.340828 19.901316 127.428352 11.8 127.543343 9.017858 127.578842 5.0 127.66832 13.778846 127.984573 47.598682 128.336792 19.777779 128.641983 16.183823 138.221283 87.128906 138.487167 12.360294 139.039139 1276.283081 139.085678 36.00658 139.114975 31.818182 143.018341 76.537788 143.040482 12.041667 145.046692 83.003204 168.159531 26.368902 168.191116 20.0 168.260178 167.079666 168.290848 16.006578 168.331055 12.053572 168.747025 13.005 169.04863 8756.450195 169.121704 125.213333 169.158661 110.31601 169.181808 75.065788 169.195816 55.889706 169.220642 20.0625 169.244644 31.969828 169.267319 48.30682 169.311783 21.053572 169.32872 27.038794 169.343628 42.017857 169.374039 62.456818 169.416092 5.160714 169.491516 11.8 169.5159 13.595589 169.543625 24.113636 169.567993 32.693966 169.620056 5.160714 169.642853 9.142858 170.053177 291.338043 170.092102 20.164474 170.141861 16.240385 170.346466 6.225 170.41832 17.160715 170.472488 25.520834 170.618713 24.125 170.901138 88.223213 171.166611 20.799999 171.277771 41.058964 172.258102 9.142858 187.05748 117.313637 187.103516 19.0 209.81842 14.75 209.911682 10.321428 210.16864 33.044998 210.781174 10.5625 211.059814 1209.231323 211.139709 47.265625 211.393936 31.654411 211.831436 28.002659 211.871948 38.0 212.060333 91.331078 229.066956 81.916664 289.102417 18.240385 289.21402 26.266666 303.048828 43.00893 303.084839 10.375 313.068115 17.166666 313.217163 20.020834 313.333649 12.005435 313.391388 15.408334 313.918976 23.013889 315.056824 7730.490723 315.12915 198.029755 315.205048 83.0 315.224426 26.6 315.256409 31.408333 315.27655 35.011906 315.313751 34.107758 315.340271 66.894234 315.387756 32.490002 315.449524 31.13032 315.464233 31.449074 315.518982 29.25 315.546021 70.400002 315.585724 31.482143 315.693665 23.375 315.75238 7.011364 315.774353 14.532895 315.845123 37.398586 315.859161 18.889706 315.922424 7.875 316.059021 286.040863 316.097321 49.041668 316.148376 15.208333 316.240967 23.266666 316.296631 15.053572 316.38327 16.027779 316.854004 25.266304 316.933807 6.0 317.039551 9.008333 318.366608 11.035714 322.170532 18.125 331.103943 463.714294 331.206726 20.160715 331.327667 26.520834 331.361847 6.625 331.554565 52.551472 331.802155 21.0 332.037048 18.48077 332.106415 53.380951 343.797455 39.531864 343.823242 21.307692 349.044159 751.388428 349.900787 18.15 349.984924 27.640152 350.046967 96.120369 357.066803 286.445129 357.115692 29.165541 357.155151 11.059211 357.249756 35.308823 357.892944 51.370613 359.251526 41.570652 361.039337 149.724487 375.073822 48.016666 375.842438 22.405001 375.964844 28.670454 377.037201 120.044998 377.104889 10.035714 387.056641 104.724998 387.139282 9.625 391.050232 413.512207 391.117493 11.009615 397.098358 36.111111 415.053558 124.656456 415.107544 11.183824 415.869568 42.387821 415.894958 13.011364 416.938324 25.100807 427.341736 20.041666 429.065979 283.448273 429.167145 8.125 430.075012 135.802475 430.133392 17.125 433.068756 61.112499 439.053528 99.580261 454.274414 13.595589 454.80072 16.568182 457.02652 107.257141 457.065186 2620.802002 457.158508 44.565216 457.181671 17.625 457.208191 6.0625 457.356506 10.008333 457.394012 13.595589 457.475922 16.086538 457.78067 31.541666 457.944794 16.360294 457.983307 104.016792 458.063507 110.884613 458.972015 10.0625 459.400574 52.125 472.071594 40.236702 473.056091 8.680555 483.100464 192.816864 483.29068 8.45 483.347321 25.173077 483.548889 76.686401 483.699646 22.041666 483.76886 66.407608 483.813202 5.625 483.991425 34.779411 484.097137 48.019737 484.349792 14.0 484.694366 29.071428 496.052917 27.449074 496.15683 19.200001 496.417389 17.163462 497.15744 10.347222 497.523407 55.236843 498.984009 34.0 499.075806 2702.390381 499.193512 35.027779 499.255432 29.570946 499.286652 11.05 499.340668 12.240385 499.396332 14.694445 499.468384 62.100609 499.527954 25.066668 499.620819 14.0 499.646973 12.333333 499.70639 38.0 499.778015 7.125 499.82901 14.164474 499.932251 43.036289 500.084625 317.000854 500.132446 90.161293 500.196442 27.326612 500.232056 53.025002 500.273834 45.49128 500.321594 19.918478 500.780182 30.25 502.595917 49.573414 517.087585 683.698242 517.187378 30.041666 517.214294 8.5 517.999207 30.259615 518.086304 27.515244 518.27655 20.782408 518.514099 42.215427 535.094421 49.240002 544.263855 18.004999 555.471375 6.041667 559.091248 62.113636 559.309387 22.041666 560.249207 10.5625 577.108276 153.962585 579.255676 28.470589 601.10675 56.166668 619.128906 62.76923 619.680298 15.125 620.075317 8.347222 620.264954 47.011906 621.374878 27.259615 640.837708 27.025 645.141052 65.285713 1400.235474 12.035714 END IONS BEGIN IONS PEPMASS=823.418 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688775 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C4=C(O)\C(=C/NN5CCN(C)CC5)\C(=N\C(=O)\C(=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)\C(=C4C(=C3C)O)O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722095 SCANS=100 100.089157 93.367424 100.578041 47.061275 101.107239 5245.894531 101.150368 105.893517 101.233498 49.57143 101.34388 39.736111 101.477493 56.594387 101.490295 40.08654 102.110062 147.223145 103.057365 83.281975 105.06926 561.000427 106.437119 45.761906 106.574348 91.690002 107.084885 9534.263672 107.128197 243.877213 107.153275 47.160713 107.190041 81.0 107.216492 65.384613 107.287674 39.598404 107.298607 44.370613 107.389931 94.230423 107.434166 58.55682 107.560684 39.066666 107.648369 44.161289 107.854378 80.169945 108.054222 259.705261 108.089691 185.757812 109.064186 4131.592285 109.101692 2574.232422 109.172256 45.0 109.220367 84.675674 111.042381 199.753098 111.079544 1642.208374 112.082138 259.71698 112.749718 40.440475 113.057693 211.25824 113.096176 291.236206 114.099915 236.326874 115.047699 137.506943 115.108894 65.422417 116.11573 147.724289 117.067062 162.041672 119.08532 1867.564819 120.088013 41.011364 120.515228 40.183823 121.063858 1336.993164 121.100555 4193.213379 121.159668 50.111111 121.289543 50.716835 121.848526 69.684212 122.067131 258.790314 123.079926 7439.734375 123.113136 769.473511 123.153465 72.061867 123.172699 49.023937 123.209679 80.695511 123.227165 50.05357 123.574867 42.689999 123.764114 38.04348 123.888237 64.272728 124.080032 56.520832 125.060371 332.25 125.095352 5546.936035 125.156898 64.599998 125.283371 48.315788 126.09903 327.44754 127.070442 159.414993 131.083847 507.606567 133.065567 376.539398 133.100845 1195.284668 133.292099 60.006943 134.103271 61.91848 135.07933 3208.782227 135.115616 1536.471436 135.457626 44.896278 135.667236 51.5 136.082947 76.487808 136.119293 122.648308 136.345398 42.005951 136.416946 57.520832 137.01445 66.782257 137.059494 969.687683 137.095062 7698.071289 137.130264 1059.330933 137.184616 87.5625 137.283218 43.720238 137.32428 86.165817 137.364944 47.80357 137.526154 46.444443 138.057739 90.037498 138.098541 224.804993 138.606186 56.172871 139.0746 3302.485596 139.108917 568.150024 140.077118 302.819733 141.087494 123.36161 141.574249 42.739754 141.618179 43.041668 143.085785 103.289284 144.359131 77.79348 145.00174 75.681702 145.099808 1298.768921 145.429092 43.157051 145.634583 63.852612 146.068939 222.08284 146.401352 40.796051 147.080948 410.447479 147.115814 2878.522217 147.165054 76.25 148.118744 218.454544 149.057388 531.148193 149.09314 513.281616 149.131241 978.03595 149.179581 94.160004 149.23819 45.052967 149.588074 51.336113 150.14212 51.111843 150.16185 42.013889 150.241608 85.13298 150.268265 64.272728 150.300522 73.1661 150.320038 154.188461 150.413467 45.013157 150.605484 44.013889 150.896057 49.020454 151.074738 31161.798828 151.143021 834.13031 151.257965 231.621323 151.313004 69.336739 151.33287 82.407608 151.383652 41.054825 151.415146 85.225807 151.437347 144.367569 151.486191 87.411888 151.500153 46.976925 151.538498 67.051331 151.574539 86.471153 151.63768 40.485294 151.656677 72.63636 151.69194 54.333332 152.078674 661.512817 152.290207 41.148811 152.447983 72.401924 152.756271 47.038792 152.959335 50.202274 153.090073 5121.733398 153.250031 49.512501 153.285065 54.390625 153.366089 41.805 153.410934 43.005951 153.493881 61.760136 153.721405 52.069443 153.903473 65.640152 154.091934 92.568184 154.438248 45.202274 155.069534 107.769234 155.10556 3135.087646 155.155655 80.920921 155.503448 41.015625 155.537262 50.938831 155.643799 49.72794 156.108307 130.48027 156.295898 155.585815 157.099716 650.599731 157.139023 42.177631 158.100037 56.289383 158.393204 79.0 158.546616 63.605556 158.75975 82.025002 159.079193 845.249817 159.115601 3007.786377 159.170853 67.333336 159.357925 41.076218 159.921005 101.027435 160.459732 57.24662 161.057526 41.387821 161.095413 2761.740723 161.12999 572.622437 161.364944 63.734756 161.381027 50.375 162.101822 411.621582 162.176651 42.003048 162.284256 38.900002 162.304993 40.473682 162.362839 69.014244 162.684174 44.013889 162.864349 58.641026 163.074295 39.557693 163.111008 14401.19043 163.164581 491.986694 163.211502 90.382812 163.258163 123.227112 163.312714 56.0625 163.336182 49.570946 163.382538 40.333332 163.40332 64.778847 163.496216 85.926285 163.561951 68.025002 163.601929 77.074997 163.646835 38.976353 163.682373 43.349491 164.113586 367.865601 164.282791 56.336113 164.417648 68.05896 165.089905 443.401764 165.125549 4007.210938 165.179016 115.041664 165.388519 92.844101 165.587677 80.26535 165.615051 45.002659 166.494003 53.027439 167.070343 221.80278 167.104462 208.372543 167.143219 165.28804 167.735138 49.739754 168.091812 166.262299 168.55162 38.920918 169.083817 1043.468994 171.101349 327.373962 171.116714 315.445007 172.693024 48.640957 173.032242 55.875 173.065445 103.719337 173.095581 3536.091797 173.131409 2773.04248 173.184341 74.076218 173.207764 50.695652 173.286331 40.29657 173.473923 48.034092 173.767746 98.326614 174.078323 267.550293 174.095016 163.160095 174.133377 263.117249 175.077164 80.022728 175.111008 4176.969727 175.147339 1111.394531 175.199692 62.289288 175.224365 42.09375 175.30014 54.185608 175.353607 46.367645 175.541336 61.612499 175.630142 77.114288 176.116058 416.310425 177.089905 1094.171997 177.125931 2269.50708 177.159515 289.190491 177.189011 83.510246 177.228775 46.798912 177.266418 79.91848 177.346848 107.125 177.55835 40.032143 177.864059 45.09 178.100159 80.555557 178.129623 187.355881 178.309677 71.001762 178.463516 68.207146 179.105713 21245.789062 179.199432 139.140823 179.225616 139.032898 179.248978 93.010414 179.309738 112.0 179.337769 68.01786 179.383759 90.349998 179.40033 91.043106 179.479172 76.34964 179.49176 42.022728 179.522858 64.800003 179.575424 96.001213 179.604401 66.777779 179.721054 78.01667 180.108704 1230.775635 180.210648 46.125 180.492142 74.002449 180.965088 52.125 181.120819 1357.243042 182.11026 216.382355 183.113312 380.406525 183.13649 345.083344 184.702545 44.916668 185.009323 41.782608 185.093552 624.126099 185.132675 1022.111145 186.003708 52.905487 186.101562 80.460228 186.614014 45.799999 187.074905 130.020004 187.109818 351.312805 187.146454 988.049133 188.114578 52.900002 188.150345 200.003372 189.08905 691.481628 189.121811 229.260635 189.179428 79.173615 189.905655 51.100609 190.126083 71.926285 190.149872 47.265625 190.49678 70.130211 190.919586 39.049999 191.105652 11178.097656 191.181946 301.928253 191.225464 138.445007 191.254044 139.25 191.309998 43.78125 191.3853 105.537231 191.437119 120.391304 191.482071 42.107758 191.508286 61.926281 191.537292 68.5 191.655334 67.346153 191.758682 57.370369 191.997818 47.012501 192.110306 582.457275 192.406158 43.440475 193.121429 3021.453369 193.180481 51.510418 193.433029 48.367645 193.916473 47.018444 194.125412 213.333328 194.158585 41.387821 195.078369 115.720932 195.104065 403.979828 195.134811 600.050232 196.6716 69.568398 197.129791 174.627701 198.138443 280.73584 199.109558 154.372192 199.145996 693.588806 199.31665 40.633774 200.15361 252.267593 200.268738 43.375 200.286758 43.160713 201.05983 93.14286 201.085999 57.520161 201.126266 3025.032471 201.185471 91.080879 201.682175 52.322369 202.403244 43.25 202.519028 53.166668 203.105103 503.049408 203.141617 1557.067261 203.209274 78.880432 203.832703 43.047619 205.085876 181.594345 205.120834 582.146729 205.153488 89.336113 207.098816 522.26416 207.136993 211.944855 207.890182 46.469444 209.084183 209.344513 209.116302 12490.852539 209.177811 441.339294 209.218048 116.603569 209.266327 78.088768 209.280426 91.445312 209.335785 111.025002 209.391159 48.041668 209.41124 65.598404 209.481277 45.0 209.52475 45.222561 209.694138 38.29657 210.117935 509.524597 210.223602 68.314102 211.108566 198.320053 211.128342 96.003784 211.698837 42.034092 212.43866 38.112499 212.695557 49.695515 213.124603 1285.008179 215.103424 41.349136 215.140198 465.002197 216.14827 370.314301 217.057037 41.226852 217.120743 438.622284 217.156326 624.195374 218.121292 125.6129 218.157959 88.844101 219.114639 108.875 219.13652 4633.76416 219.204788 122.207146 219.263138 51.640625 219.314011 50.027779 219.344131 50.639999 219.374176 48.674999 219.565659 43.721153 219.801468 39.111843 219.908295 67.380951 220.136841 108.68 221.118881 799.541992 221.153 1429.982178 221.29425 42.625 223.108109 309.49115 223.146072 341.130432 224.152634 80.002663 225.159485 201.020432 226.041718 42.0 226.164001 50.0 227.106232 90.625 227.138977 105.847824 227.175995 237.159515 227.587997 61.0 228.146774 64.571426 229.120911 347.031555 231.136826 1594.591797 231.238922 47.551472 231.373947 63.756149 231.417206 48.003788 232.139359 68.0 233.110474 58.002777 233.152878 599.729126 235.133194 751.496155 236.442322 39.049419 236.96312 82.495255 237.124008 559.917053 237.149506 921.695679 237.577225 62.361111 239.140427 333.716064 240.143616 172.021225 241.157272 689.080383 241.192352 316.759033 242.160141 66.25 243.170578 560.665466 245.154037 165.333328 245.185715 69.5 247.132736 140.026703 247.165848 114.594025 248.132202 74.757576 248.665512 66.257141 249.113831 187.277023 249.14769 660.413635 249.999603 46.615383 250.30835 42.076923 251.137909 236.737244 251.179321 979.000305 252.186066 117.438377 253.156403 699.13678 253.187775 169.918396 253.21788 42.244999 254.164658 40.0 255.135193 434.876282 255.172699 404.260651 257.151611 504.160004 257.844391 82.32653 259.133148 161.163467 259.169067 816.777771 259.227539 38.55682 259.377014 39.012501 260.173645 38.390625 261.18042 783.68634 262.164398 108.061272 262.190826 75.049606 267.170532 418.172577 267.527435 61.882812 269.154297 86.739754 269.188538 1911.700317 269.724976 46.636364 270.191223 740.724487 271.16687 3122.074707 271.258728 58.689655 271.381012 55.515244 271.483887 99.754463 272.1698 296.302826 272.521088 49.125 273.146545 246.64238 273.182129 107.440788 275.159241 225.008865 277.17804 286.420166 277.773468 40.235294 278.187225 226.901321 279.175018 3361.833008 279.265991 53.185608 279.288757 40.333332 279.333923 117.858765 279.5289 69.686401 279.568817 82.056252 279.620178 40.0 280.178253 441.667542 281.174683 337.755127 281.256378 39.200001 282.159363 59.259258 283.437622 44.200001 284.083618 43.119186 284.381622 47.0 285.181488 191.001404 285.403381 39.045456 285.656189 38.026161 286.66394 53.46154 287.199127 1499.740112 287.675018 39.44643 288.196106 62.095238 289.178375 3099.574219 289.320618 53.26651 289.414642 45.18409 289.727966 39.002777 289.792999 64.025002 290.180603 275.222839 291.153687 173.695511 295.159088 118.82843 295.593903 38.892857 296.524231 48.44643 296.715424 51.592594 297.183746 11598.390625 297.274994 195.361115 297.338989 116.387817 297.43396 47.400002 297.466095 122.724998 297.532654 52.599998 297.574158 124.360001 297.743103 39.720238 297.826202 70.864288 298.126892 44.46154 298.185699 1051.432129 298.372955 78.357674 298.580872 47.900002 298.884552 42.025002 299.060455 188.388885 300.123413 41.002552 300.183899 89.765755 300.360138 43.020832 304.199432 45.177631 305.204681 103.282608 306.214935 129.320374 311.1875 86.96698 313.359375 122.256577 313.54187 40.003048 313.616791 54.00658 314.101227 49.315788 315.194122 14148.30957 315.267914 348.483856 315.308044 161.277023 315.343353 51.003204 315.402069 67.920456 315.423767 55.013157 315.51651 92.019234 315.540985 66.26535 315.589264 119.007355 315.663788 73.4375 315.760529 97.764832 315.801392 55.0625 315.858063 60.923077 315.904785 83.297623 315.966583 75.53125 316.052734 52.471153 316.197784 1563.352051 316.267548 61.8125 329.509399 48.228775 330.977539 47.033333 333.152557 198.262848 333.203949 7716.685547 333.28363 151.013885 333.58194 46.0 333.655151 62.165817 333.728943 79.68145 333.749878 39.5625 333.790985 68.240669 333.83075 41.191177 334.067108 38.791668 334.116058 95.259262 334.206238 836.101196 347.219879 215.508926 349.197937 153.865784 349.7435 57.041668 351.093109 57.041668 357.202545 202.775574 365.231171 42.347221 366.0979 56.036289 374.650208 73.891891 375.215637 3902.103271 375.296783 79.019234 375.342407 64.349716 375.510712 41.115566 376.04187 86.16346 376.178467 73.064476 376.223511 571.371216 377.068939 62.48077 380.129425 38.047619 382.130554 58.025002 392.291412 68.260414 392.927795 55.125 393.223999 337.017456 394.084534 136.92308 394.238617 54.021225 396.565948 52.487904 396.608276 41.034092 396.680939 104.595238 396.730621 137.790176 396.822083 46.23077 396.901733 90.001259 396.934937 46.53125 396.977661 53.25 397.091339 60.222828 397.147614 377.493835 397.193481 91.08036 397.534363 41.32143 397.650787 50.003204 397.729492 58.337963 397.847565 62.723213 398.045135 46.016666 398.076904 40.326923 398.152527 706.153381 398.411682 44.32143 398.831635 53.324154 399.165955 45961.992188 399.444824 173.312851 399.532196 223.888763 399.566925 207.677933 399.598511 54.951237 399.6409 38.60965 399.675598 56.479252 399.714417 224.016953 399.845612 226.497604 399.945892 134.346756 399.998535 69.545456 400.070709 72.014511 400.090942 42.193138 400.16626 4416.38916 400.245728 160.789413 400.3125 80.944412 400.328735 76.793076 400.401703 70.219513 400.447937 154.095123 400.491302 136.116928 400.551819 60.746796 400.569885 58.005001 400.614624 45.308823 400.674347 41.052631 400.717041 43.090908 400.852936 62.911366 400.983398 51.694443 401.024811 86.326805 401.210052 56.090908 401.234192 77.006943 401.440613 67.711021 406.124756 45.014706 407.121094 41.719341 407.236389 107.342476 423.119141 39.065788 434.30011 72.019066 446.164124 232.783691 447.111359 93.444618 452.311096 114.84375 452.659973 41.232143 465.162811 42.539181 493.316711 59.0 497.102539 41.419777 507.166931 82.199997 507.652283 38.03125 512.163391 156.0009 520.21698 126.044121 520.240845 52.017857 521.21936 61.121269 549.231812 96.213028 550.212097 81.289284 552.230408 79.563957 561.261475 208.752136 569.185913 78.977409 580.267761 39.48077 595.238586 118.620689 596.239136 38.032257 598.23877 139.758499 599.243469 53.640625 608.416504 118.994125 613.255371 116.028572 614.251587 84.693962 616.247803 94.446426 632.277283 49.00338 640.250793 105.778572 651.287781 47.02206 658.264404 528.358154 659.257385 59.125 663.185303 57.027439 669.296753 162.496353 676.271851 500.582794 677.284058 101.267593 692.275574 41.328949 693.708374 137.414291 695.34729 62.224998 708.311523 142.934326 709.306641 68.71627 713.350342 258.051941 728.385376 47.969826 731.360718 3336.589111 731.479126 81.177635 731.511597 52.008335 731.573914 45.125 731.716736 51.080883 731.792725 70.64006 731.84906 78.061745 732.165527 69.306816 732.366028 472.686646 744.580017 48.476696 745.374817 42.625 756.368774 57.632812 763.385132 112.242813 764.39563 126.61731 773.372253 1221.610718 774.375183 241.412811 774.454773 52.045288 776.347351 72.445122 779.912842 47.48077 785.137146 42.361111 785.464905 39.875 785.923096 204.095245 786.047913 268.449066 786.147034 431.283569 786.240295 449.541656 786.350281 533.288025 786.426636 394.405151 786.47644 353.313721 786.51947 356.44458 786.571899 346.27359 786.653931 294.545746 786.730347 295.17392 786.814697 239.532898 786.877075 218.014709 786.916382 210.001007 786.965332 227.888885 787.043274 307.0 787.140747 270.158844 787.281311 275.961945 787.331482 236.045364 787.389343 270.256256 787.489014 228.041672 787.578979 273.028168 787.680664 209.09462 787.76825 158.784088 787.804993 115.125 787.922424 229.032257 787.979126 166.523544 788.022278 160.918472 788.059082 203.188232 788.113831 251.581726 788.199707 165.040848 788.274475 208.556824 788.393066 132.852615 788.434631 133.430557 788.523987 104.0 788.585388 115.820946 788.659424 165.048782 788.696411 107.80278 788.752075 99.048912 788.797241 67.599998 788.836182 128.091919 788.882874 103.388161 788.94696 90.083336 788.992065 59.512501 789.03894 59.125 789.113037 81.284088 789.151123 73.280304 789.229919 92.240082 789.315796 62.875 789.363586 123.884804 789.40686 114.230766 789.545593 60.347221 789.692444 46.117645 789.760376 62.792912 789.824463 117.047874 789.883301 114.033333 789.956543 61.133335 789.999695 38.084461 790.150757 58.070312 790.194702 63.640152 790.381897 62.289288 790.622498 105.004807 790.708618 66.408783 790.774231 57.727272 790.874695 91.5 791.059875 80.601669 791.131714 153.495285 791.244629 98.30616 791.385315 375301.78125 792.265503 618.75293 792.388733 79504.367188 793.131836 496.203156 793.192566 149.718796 793.269043 121.613686 793.353699 230.984589 793.448425 105.384521 793.483582 158.779572 793.533081 136.360245 793.578796 222.147751 793.656433 195.139313 793.746033 135.649857 793.809937 148.328125 793.874084 114.829544 793.945679 59.341518 794.026367 47.935608 794.083252 75.551727 794.149475 92.869896 794.207336 55.684525 794.315186 134.872574 794.398315 263.19812 794.517395 97.639999 794.565857 79.905754 794.636658 120.605003 794.689453 96.128891 794.751953 90.337372 794.797668 92.011536 794.891968 67.006523 794.980591 92.181755 795.037659 56.342213 795.096619 131.15892 795.15741 112.030251 795.200073 76.522537 795.252686 67.354317 795.384705 114.058823 795.476868 61.234039 795.555908 63.168365 795.70813 76.667084 795.744324 71.898933 795.925903 81.020935 795.997009 50.94849 796.053711 91.788704 796.128418 79.034088 796.388916 45.375 796.527466 87.972977 796.706604 76.042557 796.764771 47.069443 796.911621 47.03178 796.952332 43.011364 797.010437 38.0 797.143738 62.75 797.310059 40.25 797.556091 67.028847 797.646362 53.845001 798.071106 39.367645 798.158813 40.113636 798.677185 39.222828 799.106506 84.909485 799.279907 49.55682 799.453308 74.920212 799.742859 80.0625 799.764709 47.160713 805.396362 515.737244 805.705994 42.3125 805.79303 42.33654 806.314697 51.257812 806.396484 223.953491 807.2677 39.862068 810.759949 86.331078 813.368225 39.142441 813.987976 49.79348 817.773682 51.960526 817.850891 60.456898 817.888977 47.040001 818.133423 54.490383 818.185608 64.816666 818.300964 51.336113 819.011047 38.408333 819.462036 79.004631 819.671082 51.191456 820.916504 39.120098 822.931885 60.324326 823.409424 22621.769531 823.644714 115.719337 823.712708 146.635208 823.776123 159.920456 823.810913 215.041672 823.870544 120.071426 823.922791 182.190674 823.968872 232.235001 824.135193 134.141312 824.271179 110.247948 824.411621 5293.950684 824.507385 301.979706 824.565552 142.89473 824.614075 188.880051 824.680908 151.385681 824.786316 92.77594 824.860474 131.646271 824.951538 52.022728 825.034302 66.900002 825.089905 97.050003 825.170959 47.666668 825.22052 55.107143 825.308655 52.820454 825.406494 58.200001 825.439026 42.049999 825.523804 120.654411 825.617859 68.224998 826.627441 46.049999 826.88324 78.242645 833.267761 50.011364 879.697327 48.005951 931.634521 44.669117 1126.619873 111.418686 END IONS BEGIN IONS PEPMASS=315.163 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV004168 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CN1CCCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722096 SCANS=101 113.107498 2873.152344 113.151886 71.480766 113.169296 33.333332 113.264961 39.41346 113.472542 19.595589 139.055893 65.657608 149.012421 30.333334 152.446243 28.923077 162.665314 20.020834 162.689621 21.799999 163.050446 75.265625 163.780655 45.511364 164.062897 311.579468 164.154785 25.941177 164.193298 58.53125 164.230499 40.01907 164.252792 40.833332 164.319336 19.041666 164.355698 47.668652 164.375778 73.142242 164.453766 23.446428 164.497467 20.086538 164.560593 43.063774 164.600769 19.005434 164.960617 74.66848 165.069244 12698.62793 165.137756 207.357147 165.155579 142.189392 165.190002 117.272728 165.233826 189.482147 165.277847 42.361111 165.307556 101.145348 165.336197 110.010872 165.376709 31.571428 165.401489 98.086266 165.455399 78.049606 165.48056 25.556818 165.505096 65.440475 165.526718 42.164474 165.563736 63.30682 165.589935 30.625 165.674805 34.142857 165.71817 22.322369 165.763641 26.183823 165.835007 25.680555 165.859924 30.163462 165.958511 39.30682 166.036148 255.888885 166.050125 291.0354 166.077499 22248.171875 166.133606 619.246948 166.190216 101.08654 166.229782 121.837212 166.261536 40.852272 166.298264 53.25 166.341339 129.001083 166.353699 148.28006 166.377441 133.228653 166.406296 69.32692 166.457062 70.686401 166.476395 91.009956 166.494843 70.324997 166.525818 128.338852 166.553619 64.408333 166.581009 54.470589 166.601639 22.568182 166.673859 20.416666 166.69722 45.219593 166.769547 33.692307 166.86618 19.125 166.94342 33.017857 167.028931 57.142857 167.05545 33.782406 167.082184 1381.491943 167.144409 52.969826 167.225174 23.778847 167.276855 40.102272 167.691101 50.398586 167.798065 23.020834 167.929352 20.03409 168.425003 31.102272 169.863068 18.556818 198.383545 36.113636 198.446091 39.266666 199.030289 51.308823 199.528458 18.15 199.710327 20.076923 199.791718 39.693966 199.847168 177.163635 199.886688 175.003616 199.909592 186.507812 199.937241 184.215515 199.991165 288.243927 200.039093 598.735352 200.065414 241.125 200.124435 190.125 200.152206 154.691895 200.194153 115.070312 200.229309 215.664719 200.250702 76.307693 200.273605 51.361111 200.328476 67.449997 200.384308 39.140625 200.428818 41.336113 200.458206 50.198528 200.473831 47.799999 200.501846 86.541664 200.523849 46.025002 200.552521 23.272728 200.59053 45.487904 200.611816 77.77594 200.660675 65.030403 200.721161 45.344513 200.750595 53.462837 200.786179 187.116882 200.85556 36.796051 200.897018 60.27174 200.931671 73.059212 200.961197 69.0 201.046875 164810.78125 201.108688 9715.837891 201.494781 110.508827 201.519531 36.190788 201.559097 213.127762 201.625412 180.410461 201.6595 149.209015 201.683823 152.0 201.713547 145.183136 201.758789 193.255325 201.786255 123.144234 201.830887 117.1875 201.906082 131.887375 201.929092 67.166664 201.963318 46.75 201.993423 40.179295 202.049438 9670.587891 202.146088 106.377068 202.167648 89.929817 202.212708 56.418388 202.255768 75.455811 202.304352 29.173868 202.323273 20.85 202.349045 48.952778 202.395111 66.144814 202.420242 100.162788 202.459167 43.191326 202.497406 48.240383 202.564209 33.671295 202.596863 41.264706 202.639618 59.597828 202.664398 61.608883 202.700836 81.001663 202.725677 63.424999 202.770065 52.533333 202.783981 29.200001 202.840729 75.964287 202.879227 32.002453 202.971436 70.578949 203.009293 131.242645 203.044998 525.172852 203.131104 24.5 203.146896 30.002777 203.172241 102.177635 203.262177 40.041668 203.280487 29.199751 203.3069 73.130318 203.375565 37.41346 203.509048 20.041666 203.518982 17.03125 203.553299 17.017857 203.628174 29.063776 203.707947 18.918478 203.782104 17.004999 203.885239 18.013889 203.996017 27.48077 204.022705 44.841217 204.166916 44.926281 204.41507 61.054825 204.686996 22.5625 205.140198 18.014706 205.454987 24.142857 205.86409 43.55682 206.552826 25.803572 207.704361 23.025 208.019211 34.666668 209.336212 44.44643 219.644653 18.005953 279.355286 36.125 315.160767 163.461533 316.16275 32.266666 882.228394 17.0 END IONS BEGIN IONS PEPMASS=288.065 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV001499 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC1CS(=O)(=O)CCN1\N=C\c2oc(cc2)[N+](=O)[O-] INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722097 SCANS=102 105.000008 435.049713 105.04776 14.086538 105.551132 24.367647 105.562531 23.333334 105.662361 18.005953 105.792114 33.0625 105.995697 4794.01416 106.052071 182.533875 106.065559 261.148865 106.098785 30.006578 106.123802 19.307692 106.141716 22.004032 106.155342 11.160714 106.181297 43.3125 106.213417 60.006756 106.224251 49.16 106.2537 13.778846 106.280243 25.6 106.306664 13.025 106.368896 38.36842 106.425087 21.306818 106.460503 9.556818 106.536362 10.011364 106.995956 126.222565 107.015327 223.176468 107.059792 1004.579773 107.086884 75.053574 107.120491 42.53125 107.387314 14.5 107.461235 10.035714 107.555023 28.049999 107.580963 38.5 107.634415 18.005434 107.75663 17.0625 108.033249 202.617981 108.043053 221.181824 108.065933 389.514862 108.111618 11.017858 108.143944 6.0 108.160225 9.875 108.187363 6.0 108.600281 10.027778 109.05159 185.560181 109.137527 39.002357 109.171379 51.145409 110.022507 283.446442 111.03154 554.159119 111.07943 24.125 111.428825 30.889286 111.442963 17.125 112.037834 128.938293 112.055473 38.75 112.097664 9.008333 114.018913 240.266129 114.094505 20.720238 114.367012 17.038794 115.055031 76.852615 119.060699 240.223145 119.108925 11.225 119.480469 21.28409 120.011887 644.752136 120.05529 125.259407 120.073303 54.592213 120.176071 25.487904 120.359238 18.100807 120.382133 49.532894 120.431694 19.03125 120.573669 10.666667 120.637894 9.125 120.829163 10.035714 121.038933 1082.201416 121.091171 28.148809 121.439224 9.8 121.460983 6.05 121.610588 5.160714 121.720963 19.78125 121.729866 15.240385 121.963791 11.208333 122.046478 205.773209 123.018715 96.14975 123.051491 93.208336 123.327812 46.063774 123.416626 78.108109 123.452126 22.796053 123.610481 17.075001 123.708565 7.875 123.801445 30.777779 123.94278 16.027779 123.987328 24.25 124.026627 7529.505859 124.073578 153.404816 124.089981 96.119118 124.119698 49.191177 124.147224 57.969826 124.170227 20.0 124.194672 23.004629 124.252777 22.007353 124.278877 67.786766 124.328712 48.979652 124.349602 20.035715 124.365341 30.964285 124.396362 20.022728 124.422531 21.889706 124.433655 57.840908 124.470551 10.066176 124.504326 16.183823 124.605988 31.153847 124.664299 13.163462 124.846397 23.086538 125.029282 337.170074 125.074989 11.446428 125.203354 36.222561 126.017052 197.79715 126.129036 8.125 127.025177 67.052635 127.36142 38.36842 131.204681 26.900862 131.642532 17.015625 132.045776 101.384613 132.083191 115.053574 132.117981 7.011364 132.209991 14.066176 132.289886 26.521551 132.418549 10.025 133.032227 140.072723 133.171585 29.1875 133.604996 68.84375 134.02652 1537.972656 134.075302 32.0 134.205597 18.076923 134.224594 9.125 134.253967 11.208333 134.274124 16.045 134.491898 16.11574 134.717529 24.844999 135.038757 164.876587 135.055222 1603.496704 135.105789 32.125 135.121048 20.674999 135.14592 20.041666 135.295792 20.657608 135.453873 38.408333 135.71312 12.086538 136.058701 174.028168 136.082626 57.007355 136.111053 8.083333 137.020859 266.451538 137.090561 16.071428 137.336868 49.297619 137.750504 11.666667 138.029892 1647.001953 138.079758 36.5 138.107971 76.891891 138.147568 5.160714 138.172836 10.45 138.204865 7.0625 138.331696 8.086538 138.798569 21.052631 139.036118 80.568184 139.336304 7.083333 140.645004 34.375 140.980438 11.556818 141.028244 590.753906 141.060242 38.16346 141.094955 12.166667 141.206787 10.013889 141.233994 18.556818 141.615891 66.1875 141.645264 10.027778 142.562378 7.102273 145.680542 12.360294 146.333298 21.0 147.064392 7.375 147.106491 18.347221 147.129791 5.0 147.239014 41.349136 147.264862 27.0 147.34584 71.326614 147.432968 32.845001 147.450012 15.284091 147.721207 15.482142 147.809998 10.066176 147.856522 23.058823 147.992065 6.083333 148.043137 11103.717773 148.094467 290.077576 148.143066 50.900002 148.179077 87.360291 148.20607 62.920456 148.241745 8.05 148.271423 35.920456 148.286224 13.25 148.318298 32.765625 148.351944 37.387821 148.40332 25.09091 148.466705 32.289288 148.496002 15.204545 148.525955 21.75 148.805649 11.142858 148.878113 54.740944 149.045654 339.912659 149.079712 115.612244 149.196289 36.017857 149.785583 9.375 150.058914 433.449707 150.117996 6.05 150.141235 10.0 150.196762 40.259617 150.247482 22.4 150.426987 7.0 150.57634 5.025 150.910263 10.347222 151.04744 116.201187 151.083542 9.8 151.101929 5.0 151.148987 6.0 151.431503 57.041668 151.69696 24.066668 151.761246 19.0 151.971329 37.0 153.027237 53.816666 154.018982 44.416668 155.033997 83.03125 156.039749 130.504196 157.28804 9.0 163.048508 117.737701 164.070923 86.264709 164.248596 10.240385 165.050674 179.245071 165.085556 12.125 165.258011 45.055557 166.060394 46.191177 167.058167 86.740944 167.223267 10.083333 168.040161 1339.856201 168.068558 181.793106 168.096542 55.171612 168.163574 16.041666 168.195694 10.066176 168.266602 16.778847 168.335587 26.004032 168.385254 41.375 168.448456 9.075 169.547775 14.408334 169.665283 8.008333 169.692459 24.125 175.085602 165.29657 175.139267 13.041667 177.030441 19.083334 181.045578 131.489822 181.113327 7.0 182.057678 764.704407 182.112701 26.291666 182.137268 6.625 182.219971 10.208333 182.393768 17.1875 183.060593 260.101868 183.132202 14.125 183.749802 18.0625 185.037003 90.911293 185.182816 50.964622 188.080261 51.052631 190.093735 89.476692 190.113937 17.041666 190.496857 10.666667 194.057297 50.099998 194.643356 63.469444 208.068817 199.765518 211.806183 17.1875 212.561539 42.814816 213.069031 562.752869 213.11467 8.160714 213.152374 5.333333 213.545944 26.818182 214.074249 96.648529 227.667114 5.083333 239.045898 35.112499 241.063049 95.254547 241.320114 8.166667 242.218948 10.666667 244.659668 15.125 246.019379 131.120193 251.814026 18.75 254.05542 77.485214 256.038269 21.13587 257.05719 353.688599 258.063477 76.215515 258.107758 6.0 266.121002 27.347221 269.573181 8.284091 269.620636 15.125 269.733124 43.360001 269.819733 5.333333 270.219086 5.160714 271.062195 6681.85791 271.175995 9.041667 271.232208 19.032143 271.255127 36.235466 271.277222 53.235294 271.304535 41.224998 271.332977 52.125 271.366486 26.163462 271.405884 63.004032 271.462006 30.041666 271.541687 12.25 271.618073 20.225 271.654388 43.25 271.786224 48.445 271.803284 29.125 271.857086 37.235466 271.89151 40.934322 271.979858 33.0 272.064056 374.15094 272.201599 22.969828 272.376495 22.125 272.471222 17.006578 274.410278 25.165323 286.31076 19.0 286.446106 34.210526 286.49884 14.007353 286.528534 13.595589 286.657837 6.0 286.786316 27.918478 287.27301 76.0 287.324921 15.008333 287.724731 19.075001 287.995758 7.2 288.065125 4770.298828 288.135376 135.458328 288.220917 34.573978 288.275909 30.520161 288.320038 61.5 288.344818 29.022728 288.386353 30.964285 288.409943 25.226852 288.446289 14.0625 288.497498 27.208334 288.571381 20.125 288.60495 18.0 288.646484 6.25 288.701813 26.166666 288.749084 16.53125 288.805939 33.084461 288.871002 19.058823 289.00705 36.328949 289.067322 377.887573 289.151917 9.0 289.203796 30.266666 289.243622 20.032143 289.386139 30.852272 289.421082 32.266666 289.440857 9.125 290.076813 33.941177 290.106842 6.225 290.286316 21.390625 290.50531 41.681602 291.907654 15.041667 425.895233 9.25 882.798035 14.240385 1178.356689 17.204546 END IONS BEGIN IONS PEPMASS=409.138 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688754 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CO\N=C(/C(=O)OC)\c1ccccc1CO\N=C(/C)\c2cccc(c2)C(F)(F)F INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722098 SCANS=103 102.048531 85.462837 103.056091 64.032143 103.086411 121.805 103.09832 52.889286 103.139626 38.003571 104.047089 46.224998 104.061348 136.25 104.611694 13.625 104.720451 14.595589 105.070724 3596.446289 105.113884 77.384613 105.128296 41.695515 105.172997 26.075001 105.218826 79.419777 105.24781 14.0 105.280159 29.094696 105.333344 16.25 105.539482 22.361111 106.070335 17.291666 106.353607 43.530659 107.821007 68.258064 114.516212 35.036289 114.528275 20.674999 115.041771 38.015625 115.054886 87.001663 115.357529 56.640625 115.403076 32.625 115.461182 17.450001 115.480949 63.81818 115.508644 35.003788 115.545792 63.18409 115.589478 74.479477 115.618896 123.029762 115.65078 29.06649 115.72187 22.140625 115.751877 15.482142 115.778687 45.25 115.85199 20.889706 115.942795 15.111111 116.05027 36217.375 116.093971 1368.654541 116.188889 118.471252 116.219666 99.928574 116.235489 57.202381 116.259529 23.223215 116.288048 31.50382 116.310211 71.711967 116.360893 225.508926 116.414925 85.528534 116.426247 45.664444 116.445099 54.775497 116.477715 48.695652 116.505394 42.0 116.552422 86.01844 116.601883 48.900864 116.628448 82.28167 116.678902 51.458332 116.828568 15.066176 116.908638 18.480263 116.919014 13.321428 117.056526 3184.851562 117.104004 138.5 117.136108 24.78125 117.244324 45.266666 117.276138 23.568182 117.339203 24.446428 117.415924 24.5 117.457397 20.016666 117.551682 34.210526 117.589401 24.036291 117.74791 13.059211 117.805725 25.454546 118.065605 2825.021484 118.111214 69.183823 118.148415 13.183824 118.168915 23.148809 118.191017 20.454546 118.227814 45.021225 118.269722 18.720238 118.364067 15.017858 118.43222 17.520834 118.450981 19.482143 118.48143 14.03125 119.049599 546.343933 119.072556 1334.475586 119.118202 31.035715 119.141273 28.259615 119.149162 34.315788 119.206001 52.280304 119.234352 23.148809 119.312569 35.310345 119.886734 13.148809 119.90976 27.0 120.078384 220.134995 121.063141 14.05 121.560448 14.375 125.021225 230.248718 128.520142 25.0 130.02951 90.086861 130.065353 2305.909668 130.111893 93.960106 130.233612 13.005435 130.341492 26.644737 130.368774 92.625 130.43869 20.111111 130.496078 34.41346 130.531555 26.107759 130.582703 61.532608 130.646881 34.0 130.754242 13.225 130.782089 26.235466 130.81868 45.612804 130.831726 16.471153 130.88269 15.347222 131.016937 37.013157 131.073517 22118.236328 131.120911 706.954163 131.151459 155.728531 131.179184 84.905487 131.193893 77.976349 131.222534 74.3125 131.236191 118.287422 131.26532 124.554108 131.303818 16.05921 131.326874 29.041666 131.356461 44.145409 131.394821 64.050003 131.453995 117.290909 131.498398 58.05357 131.530624 89.532608 131.547119 29.405001 131.563065 25.266666 131.59256 47.5 131.618958 35.654068 131.654922 16.125 131.682816 29.003788 131.706772 21.100807 131.73407 15.78125 131.778656 26.644737 131.858536 23.222221 131.898239 46.200001 131.961136 39.005951 131.994461 40.625 132.044952 962.213135 132.081268 15499.740234 132.142593 275.681824 132.161438 149.089279 132.186905 69.056816 132.226654 110.033333 132.272339 102.396736 132.318497 110.30616 132.35762 33.625 132.37204 58.145409 132.40271 78.520164 132.445221 32.471153 132.488968 44.102272 132.529282 28.571428 132.606445 23.777779 132.69548 19.016666 132.706833 14.03125 132.763474 16.9 132.811447 16.111111 132.888245 59.666668 132.977554 14.625 133.046906 97.756248 133.08374 699.201416 133.132065 20.19758 133.17215 15.0 133.533722 24.03409 133.60611 16.1 133.939392 35.782406 133.952103 19.066177 134.061172 565.232544 134.122513 18.004629 134.161697 30.052631 134.39949 23.25 135.038345 32.232143 137.038452 133.06897 137.064011 19.666666 137.09169 35.33654 142.537796 17.166666 142.612061 36.75 143.037384 828.05835 143.102722 18.005434 143.160156 24.222826 144.042328 252.546509 144.203674 18.75 144.295319 41.038792 144.30835 20.041666 144.331528 32.25 144.358459 31.446428 144.391617 26.107759 144.74588 22.347221 145.026413 9644.87207 145.075867 295.781464 145.093613 139.25 145.152878 25.440218 145.184204 114.013237 145.210785 51.266666 145.255524 56.802776 145.272018 43.657608 145.299652 69.398582 145.314667 45.57143 145.363281 27.521551 145.384842 65.945312 145.400986 34.020832 145.417679 16.025 145.484619 19.075001 145.524582 17.375 145.550262 18.5625 145.56073 45.086956 145.63179 36.259617 145.758774 23.805 146.028519 728.059204 146.060654 8467.025391 146.112579 246.003571 146.143692 64.395164 146.182861 25.066177 146.20546 57.290001 146.232712 36.246952 146.261902 26.657608 146.279404 61.090908 146.299957 21.4 146.317551 21.782408 146.357086 18.625 146.433411 50.900002 146.460114 24.027779 146.48645 29.035715 146.641205 100.438408 146.738754 19.560184 146.797043 43.200001 146.941345 53.084015 146.995193 20.030405 147.016266 17.03125 147.067764 2279.061523 147.269501 23.347221 147.28067 60.0 147.303146 20.0 147.370926 18.15 147.421463 36.017857 147.653946 17.0 147.68399 26.455645 147.759796 48.530659 147.805801 18.444445 147.915573 36.333332 148.07605 483.562134 148.111374 18.041666 148.374573 72.723358 148.424393 13.208333 148.623627 24.140625 149.707825 16.0 159.041702 408.690002 159.187302 21.049999 159.302963 30.625 159.455704 14.045 160.115707 28.521551 161.151566 13.148809 161.213287 29.048914 161.256256 34.224998 161.297348 15.059211 161.316803 59.645161 161.478561 26.004629 162.027222 42.009617 162.053787 78.03434 162.091766 4996.18457 162.147675 119.006096 162.193893 66.5 162.237656 13.875 162.263687 23.625 162.304245 29.53125 162.365555 22.446428 162.381699 17.266304 162.429169 19.375 162.461212 25.969828 162.575851 37.349998 162.688858 42.165321 162.711609 26.0 162.740997 21.390625 163.091995 682.283752 163.166641 17.0 163.518616 27.19758 163.63533 44.440216 166.045349 100.630615 170.671936 48.113636 171.661163 29.219595 173.033035 169.650375 174.054489 91.22715 175.062912 743.200012 175.124252 15.322369 175.416977 24.680555 176.070221 94.01786 177.044601 13.166667 178.086914 633.472046 178.139435 22.125 178.329437 18.03409 178.454895 30.0 179.082535 49.076923 180.061218 162.358582 184.860077 24.907259 184.912598 78.223213 184.94371 98.828575 184.974167 93.108109 185.017914 159.64473 185.044769 149.023804 185.075836 242.185349 185.093842 149.371216 185.129837 109.029411 185.154694 142.165329 185.174652 87.569031 185.210983 55.247643 185.239105 85.012497 185.268509 177.111267 185.334396 93.256355 185.375717 76.195312 185.408142 53.440216 185.434296 22.333334 185.480118 25.266666 185.513992 45.1875 185.532379 46.892857 185.560684 15.075 185.579636 38.18182 185.605881 51.28125 185.647797 14.5625 185.667343 16.75 185.711273 86.848076 185.773483 68.016792 185.788513 37.529411 185.83168 33.013889 185.923019 61.197582 185.963821 84.290909 185.977844 70.960106 186.016739 133.85141 186.053665 131519.96875 186.113907 8077.626465 186.452026 143.763458 186.502151 77.362526 186.528671 52.277 186.54715 60.987301 186.565308 37.255112 186.61441 93.086731 186.663971 202.325516 186.696304 89.287041 186.718185 142.378494 186.72998 88.305626 186.785812 133.083862 186.845749 70.036156 186.881378 74.559669 186.909698 27.577608 186.942352 32.539062 186.98201 111.0 187.006378 67.368423 187.056931 6242.140137 187.115341 180.136154 187.153885 38.005951 187.199265 78.005814 187.2117 47.750137 187.242615 68.244957 187.268723 67.400002 187.321411 99.864723 187.357635 107.595375 187.41806 73.30867 187.492645 44.242645 187.51828 147.601471 187.556534 63.742977 187.585114 53.325001 187.599365 32.328949 187.654449 34.244999 187.694656 32.107758 187.7332 48.50893 187.866302 17.066668 187.908752 27.777779 188.010147 47.449467 188.046631 27.444445 188.076416 42.656818 188.200256 35.003204 188.63002 15.035714 188.683502 23.445 188.769745 25.803572 188.959763 29.349138 188.97319 13.025 189.016571 33.224998 189.069901 19.022728 189.246948 38.155769 189.303909 23.640152 189.366608 16.005434 189.59137 47.450001 189.764191 15.1 189.996201 16.799999 190.206726 23.011364 190.382935 27.100807 191.676712 34.100609 191.768066 30.157051 192.235565 24.041666 195.938187 21.25 197.66626 23.03409 199.267044 32.480263 200.068069 224.82988 204.064621 87.889999 204.717972 25.570946 204.787521 61.6875 204.822342 13.007353 204.842255 30.25 204.87648 60.200001 204.956558 51.0 204.988983 93.234589 205.041 37.041668 205.075653 50.695652 205.106705 37.315788 205.136154 53.002453 205.182343 54.889153 205.211441 83.285713 205.228897 38.32143 205.292694 41.926281 205.310577 36.010418 205.365417 27.15 205.433319 16.53125 205.475128 26.326612 205.516449 65.554108 205.579834 17.008333 205.613831 48.016666 205.669662 32.055557 205.68399 33.5625 205.818939 19.625 205.849319 23.0 205.959808 16.5 205.973877 16.086538 205.994781 39.531864 206.036316 117.331398 206.082474 31442.84375 206.141083 1025.460205 206.262924 25.741667 206.296188 64.035866 206.328308 114.826065 206.347214 61.234573 206.389008 116.707939 206.404221 89.703743 206.468597 125.731262 206.526215 113.005684 206.573502 46.0 206.593658 36.802776 206.638733 18.245001 206.697922 89.050003 206.717514 49.012501 206.77269 19.25 206.803619 64.14286 206.829727 69.89286 206.888229 22.918478 207.004898 51.644737 207.085373 2080.656982 207.184219 20.053572 207.264786 45.140625 207.284378 33.089287 207.309677 20.107759 207.37561 34.307693 207.425888 36.117645 207.590042 17.0 207.765686 15.28125 207.845779 49.28125 207.898117 31.142241 208.052521 20.1 208.814896 42.013157 208.97583 30.01087 210.346313 62.488373 212.648148 13.125 213.496292 24.852272 226.397583 17.450001 266.583649 44.247643 268.094452 13.8 268.257477 91.330879 268.542297 56.049419 269.088654 21.016666 270.452179 24.5625 275.075409 75.421509 276.086212 16.242647 286.083374 98.609535 299.09787 53.793606 299.119507 21.657608 315.611298 15.183824 348.120911 36.041668 409.135773 473.12204 409.246246 15.28125 409.80304 48.757812 412.741272 22.875 915.799377 63.595589 1001.786987 15.125 1272.435913 28.49128 END IONS BEGIN IONS PEPMASS=408.324 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688990 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722099 SCANS=104 104.107101 6404.436035 112.924156 117.13385 124.355515 366.914276 124.387108 316.742432 124.460617 284.123291 124.513634 252.920456 124.551865 266.347687 124.581032 109.120369 124.665291 113.419998 124.71888 113.889709 125.00013 335801.3125 125.380196 249.42334 125.406273 135.113098 125.440468 229.485001 125.472931 189.429611 125.518318 143.423035 125.540916 152.85202 125.586891 106.867065 125.602524 137.0 125.640099 173.151901 125.654526 176.602066 125.730621 112.608765 125.891571 120.25 125.945717 154.966812 126.003517 3524.16748 126.050362 118.818184 131.071991 141.180557 166.062515 26231.410156 166.115189 660.421509 166.202805 128.054199 166.382095 102.00119 167.065079 412.778198 182.976715 151.721695 183.046997 347.112488 183.106033 273.089539 183.131424 241.001511 183.166519 264.674316 183.208694 200.036758 183.25354 229.481873 183.4048 107.391304 183.449707 107.92308 183.58168 118.111488 183.687866 136.375 183.820816 103.328949 183.909668 140.000793 183.96756 103.007355 184.07373 241201.53125 184.478729 243.0 184.542374 206.547379 184.574341 237.171188 184.607483 122.137123 184.690262 200.930588 184.714844 202.247101 184.786148 140.736359 184.819138 138.720337 184.863235 98.950081 185.076614 6009.01123 185.223724 96.917099 185.282547 129.483521 185.570633 176.800873 186.871063 134.005325 198.084396 143.163284 284.324402 130.002457 307.306152 148.183395 339.360809 192.298843 405.674103 523.429749 405.757202 874.105835 405.876434 1194.29126 405.948364 926.338257 406.016144 846.882446 406.069611 765.410278 406.121338 666.227173 406.168182 633.026245 406.189667 585.2854 406.240326 421.880005 406.327087 381.082245 406.394806 292.972595 406.416595 259.401672 406.473907 502.287476 406.595428 239.171875 406.657715 385.544434 406.742798 437.022949 406.799072 304.756104 406.851074 417.729736 406.893738 344.111115 406.985443 365.421051 407.138336 370.73407 407.193298 199.848099 407.330048 261.928558 407.367279 251.223679 407.400879 212.40834 407.489563 195.223679 407.525055 354.324463 407.555573 261.530884 407.597595 282.035126 407.74408 227.094696 407.862335 191.778412 407.913452 184.115509 407.986237 115.408333 408.082581 152.657608 408.169647 233.399994 408.32486 969630.3125 408.974792 522.812195 409.063812 397.542114 409.133911 664.877075 409.201447 465.214844 409.23761 603.398315 409.327789 95348.96875 409.878601 307.621338 409.980133 362.732117 410.036133 110.79644 410.096863 269.531982 410.218018 160.379684 410.313293 106.709442 410.349731 167.975647 410.401337 111.396584 410.444794 142.832306 410.583191 166.38768 410.673157 107.519501 410.700348 153.31311 410.732758 141.589233 410.827332 254.105164 410.90448 102.909225 410.970673 189.701355 411.037689 142.340332 411.061401 119.147919 411.120026 143.615433 411.175201 142.178589 411.243927 172.8172 411.311554 157.499847 411.346741 128.710953 411.481903 155.937744 411.762573 113.176407 411.805206 109.262466 411.882324 114.927048 412.740265 111.07206 END IONS BEGIN IONS PEPMASS=310.142 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV001561 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722100 SCANS=105 103.053482 189.0354 105.06913 31.413462 113.40519 23.0 115.05349 315.164825 115.100952 17.0 117.069832 786.733582 117.114182 34.05357 117.44725 6.05 117.578041 34.003204 118.076614 299.00058 118.10302 33.363636 118.140289 7.2 131.084015 20.140625 132.27771 8.05 132.345749 21.094696 140.561325 12.666667 147.041168 40.281979 148.112091 346.75 148.186356 28.01087 148.209839 6.0 148.387482 28.893518 149.119125 320.658234 149.174789 15.0 149.461746 21.25 149.6978 14.142858 152.063324 110.38298 152.099686 7.011364 153.04924 369.826599 153.105362 14.204545 153.29483 9.011364 154.051239 168.406525 154.084106 12.035714 154.103363 6.011364 165.070541 123.474998 167.735413 42.002274 171.706436 5.333333 172.57753 17.291666 173.057846 26.5625 173.818344 6.125 174.060577 154.975433 174.798752 15.125 175.034973 748.432678 175.108536 14.008333 175.150497 11.025 175.358307 12.1 175.413574 10.321428 176.038757 31.408333 177.483963 34.012501 179.95871 28.333334 180.132324 25.6875 181.047913 29.520834 181.062241 53.040092 181.300232 18.307692 181.314285 11.066176 181.704147 12.875 182.102158 15.006579 183.066711 31.160715 184.067154 117.912041 184.106689 11.160714 185.563644 29.142857 191.084396 194.290863 191.179962 20.013889 195.077637 70.375 195.094772 19.674999 196.169708 5.160714 200.194427 5.125 201.051819 1202.151978 201.112198 34.674999 201.143478 10.102273 201.435684 6.446429 201.533417 12.208333 201.587845 17.657608 201.607513 9.142858 201.949844 22.375 202.054047 183.899994 202.101425 55.235294 203.067139 10.284091 223.403152 5.013889 223.460464 23.907259 229.153275 21.556818 229.776398 14.111111 229.799484 31.939516 229.844955 25.055555 230.642288 53.027439 230.700195 9.0 231.017685 32.512501 231.062012 258.535431 231.1064 23.942308 231.721207 38.791668 233.073746 50.004311 234.270264 18.605 234.61116 15.041667 241.08783 49.005001 249.78569 24.028847 249.873688 21.306818 251.068466 1322.421265 251.54068 30.84091 251.958908 15.408334 252.06868 171.833328 252.396027 5.625 252.537201 31.048914 252.576492 14.571428 257.514984 15.00463 257.656158 25.454546 257.685364 52.671295 257.716003 39.173912 257.822144 24.720589 259.002258 31.005434 259.092651 4258.774414 259.159485 97.051231 259.186981 115.116379 259.230255 67.75 259.276306 26.446428 259.305481 19.595589 259.444702 12.053572 259.467102 17.025 259.521423 97.408333 259.556885 33.150002 259.624054 7.2 259.651917 44.11842 259.769531 14.013889 259.78772 31.75 259.938263 33.666668 260.096649 340.268829 260.173706 21.487904 260.510468 27.160715 261.248505 32.0 261.443481 35.0 261.466309 7.347222 263.794952 15.694445 270.151184 7.125 279.093048 33.603573 288.982605 10.075 290.137756 534.413818 290.20929 14.0 290.843964 8.008333 291.122314 55.148811 291.145325 18.148809 291.21106 24.035715 291.431091 45.25 296.213684 34.224998 306.497894 10.006579 308.575745 23.920454 308.91153 7.375 309.38559 12.005953 310.141693 1489.463135 310.236298 11.284091 310.261292 33.084461 310.279694 13.005953 310.377747 8.166667 310.447479 21.071428 310.500763 14.166667 310.770142 33.768616 310.920135 6.011364 311.144226 111.398582 311.218018 8.041667 311.305969 7.25 311.808716 15.28125 314.103302 30.157051 315.943268 10.321428 353.47525 7.0 368.610504 10.125 391.677277 13.163462 423.930542 25.205 524.271973 21.084459 525.116699 25.004999 529.60675 7.0 552.148743 27.778225 553.521606 14.13587 563.354248 23.307692 600.782166 9.680555 605.92926 16.11574 631.080078 8.011364 649.395691 10.446428 739.60498 25.043478 749.183472 10.027778 759.367737 9.013889 826.318237 16.360294 922.97583 22.408333 1068.062744 20.107759 1078.74292 39.002274 1194.833374 80.081665 1194.963989 9.075 1269.351685 12.066176 1376.53833 19.6 1416.406982 17.322369 1433.274048 17.049999 1450.874634 8.45 1584.124146 8.2 1586.244263 13.5 1598.488281 11.075 END IONS BEGIN IONS PEPMASS=401.167 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV687729 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=OC[C@H]1CN(C(=O)O1)c2cc(F)c(C3=CCN(Cc4ccccc4)CC3)c(F)c2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722101 SCANS=106 118.05999 65.78241 118.405151 35.047619 118.446449 38.226852 118.856079 33.157051 119.139702 78.384613 119.385765 64.026161 119.409836 178.592743 119.4338 229.28154 119.468155 198.308762 119.492149 192.151123 119.526321 268.157898 119.560081 345.728577 119.625771 223.716736 119.650833 128.083328 119.681625 133.001617 119.695847 138.002777 119.711281 93.266304 119.74588 36.041668 119.774399 127.788933 119.800163 104.032143 119.853981 49.520161 119.863327 44.04348 119.885025 37.5625 119.912506 79.643654 119.973038 80.708336 120.003632 61.133064 120.081367 252480.984375 120.129852 16861.119141 120.408051 165.29071 120.478996 286.394226 120.515121 137.422226 120.54084 74.504036 120.565521 175.596161 120.577248 153.639709 120.593887 136.980515 120.62294 148.678314 120.651802 115.866829 120.694565 159.929413 120.744217 154.28389 120.782837 60.878845 120.812462 48.886028 120.83445 43.299824 120.867027 107.256248 120.887009 47.344513 120.921097 68.13636 120.955902 97.519051 120.979568 109.699516 121.011604 36.395748 121.058098 108.039474 121.084145 7720.525879 121.131927 293.239349 121.183708 115.145653 121.202469 99.604874 121.215469 143.868713 121.235268 101.854897 121.266319 60.411766 121.2911 29.652739 121.321121 74.445312 121.348175 62.697205 121.394173 67.651184 121.422523 94.936508 121.434891 70.189857 121.460808 69.077583 121.506378 31.066177 121.521141 87.884804 121.563774 32.75 121.614159 35.409092 121.664482 51.259617 121.682053 60.224998 121.694656 52.041668 121.73613 30.066177 121.817825 64.224998 121.876663 59.926281 121.940109 83.481667 122.007065 28.595589 122.163422 37.431122 122.240303 26.640152 122.286087 84.224998 122.346169 33.5 122.378845 32.0625 122.436722 38.049419 122.469215 48.761906 122.501106 26.408333 122.660248 31.03125 122.696541 57.889286 122.802933 50.810001 124.040298 31.242647 132.080566 115.342476 144.082016 119.13385 146.095474 577.306458 146.147888 31.097826 168.062698 128.84314 172.108994 68.207146 194.072952 56.083332 198.067429 76.680557 208.090439 126.392395 242.061783 83.440216 282.088623 122.224579 285.106812 160.990509 309.102478 1014.7901 309.17453 51.889286 309.238953 38.069443 309.362732 32.07143 309.422516 54.113766 309.447632 59.034481 309.544922 26.013889 309.581635 27.041666 309.679504 31.266666 310.101746 211.453613 311.082184 26.102272 362.943024 37.0 398.626923 78.080132 398.678955 28.515244 398.725616 31.003378 398.78064 43.016666 398.878052 36.111843 399.016357 28.777779 399.053986 31.326612 399.213593 32.003571 399.306671 43.796051 399.784119 32.150002 400.844879 40.6875 400.967651 28.107143 401.167847 21756.589844 401.341095 210.809998 401.412781 172.938461 401.514313 191.100006 401.576569 128.470932 401.703186 47.889706 401.749847 116.447289 401.778809 102.680557 401.82193 178.60405 401.872955 63.656818 401.930634 39.375 401.999176 74.028572 402.033112 67.314285 402.074341 72.875 402.111969 50.689999 402.171082 2030.519897 402.571625 26.521551 402.654419 38.148811 403.030334 57.969826 403.185608 27.307692 403.269501 84.021225 403.617401 31.557692 445.411163 27.160715 884.970581 45.568398 1275.089722 168.171799 1357.858521 28.017857 1644.048706 46.640957 1698.219727 257.625 1698.392212 93.050003 1698.453735 57.637196 END IONS BEGIN IONS PEPMASS=380.16 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV020165 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(C)NCC(=O)Nc1cccc(c1)C(=O)Nc2cccc(c2)C(F)(F)F INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722102 SCANS=107 100.073898 342.339172 100.118134 18.0625 100.179337 8.25 104.049431 231.040329 118.329308 17.007353 119.201614 38.938831 119.224129 7.041667 119.4599 25.008333 119.524422 24.222221 119.539635 19.005434 119.600502 16.363636 119.725975 30.720589 119.897446 7.017857 120.044205 6680.544434 120.0896 172.125 120.135773 66.0 120.210503 68.64006 120.246277 10.0 120.282158 52.200001 120.306168 28.240385 120.334038 23.0 120.358223 34.605 120.374115 32.002659 120.404655 55.06081 120.446663 9.03125 120.466171 66.380951 120.482468 63.35577 120.500221 35.113636 120.562431 30.78125 120.595604 12.027778 121.04686 274.803558 121.074615 107.0 121.092796 20.008333 121.111992 11.008333 121.384697 14.892858 121.667488 31.6 121.931053 16.5 132.041733 77.002449 133.190201 19.125 145.022461 113.344048 149.069992 158.818176 160.03743 115.610657 160.06189 14.321428 166.875778 25.004999 167.234207 9.041667 168.02504 69.719337 168.276413 12.1 175.973663 22.6875 176.104614 28.25 176.492722 46.173077 176.507217 13.007353 176.65979 48.002357 177.064789 7619.419434 177.12204 178.058823 177.140335 146.446198 177.187271 21.322369 177.210297 53.052631 177.240463 60.640957 177.271027 34.266304 177.321289 82.696053 177.365891 36.777779 177.377243 30.005434 177.395782 23.15 177.438705 27.242647 177.457657 48.462837 177.493439 31.05921 177.52092 18.025 177.56105 40.81818 177.590591 42.42857 177.659592 23.075001 177.776291 67.09375 177.88237 17.142857 177.942993 20.185606 178.069061 57.387821 178.332962 11.240385 178.356247 12.142858 178.460037 54.228775 178.974777 15.482142 179.137711 25.803572 179.845154 24.796053 180.013138 8.008333 187.050674 19.083334 188.029602 345.0 188.137085 16.0 188.151428 19.15 188.304047 49.027439 188.358124 11.408334 189.371094 30.942308 191.118866 98.740944 191.155991 9.025 200.049637 112.001472 208.05278 132.903229 219.088333 78.117645 219.111847 1629.19519 219.165298 34.68145 219.220078 24.025 219.33786 43.900864 219.355087 21.405001 219.515045 15.625 219.556152 8.0 220.779602 8.0 222.101273 57.34375 223.730774 12.0 227.152328 31.15 241.07988 158.406525 241.141113 8.086538 241.157318 10.027778 250.095901 123.453705 259.493134 54.224998 260.550995 30.818182 261.082764 794.921814 261.153534 15.035714 261.336548 19.004629 261.359619 8.160714 261.398407 28.0 261.420929 29.306818 261.848694 27.976351 262.081238 123.128204 264.133881 13.102273 269.070251 86.067307 269.138428 11.059211 270.103149 950.80426 270.169006 34.599998 270.233276 30.6 270.326904 38.308674 270.7789 10.125 270.830719 47.177631 270.985138 8.041667 271.105927 93.148811 272.074829 24.245689 274.696991 25.142857 277.108978 28.016666 277.392059 44.669117 277.98819 28.118422 278.005585 7.0 278.089142 145.601471 279.137909 30.149391 279.270844 22.625 279.306488 19.173077 279.340179 30.111111 279.372559 28.083334 279.402039 129.163757 279.421265 108.952705 279.461914 82.669441 279.519073 66.449997 279.547028 90.025002 279.581787 58.310345 279.617432 112.818184 279.687012 62.603573 279.723145 43.532894 279.74765 35.025002 279.766632 33.066177 279.824219 35.190475 279.854584 68.960106 279.935181 29.011364 279.981781 18.027779 280.085052 16.200001 280.116364 41.404999 280.161499 29.204546 280.190887 16.183823 280.220093 32.49128 280.249451 14.013889 280.286865 11.778846 280.346771 76.08696 280.441437 8.0 280.489258 36.25 280.552155 13.25 280.622192 14.011364 280.666077 32.142857 280.802765 20.25 280.849701 44.768616 280.891846 17.361111 280.917572 87.805557 280.98938 7.041667 281.090179 65985.523438 281.162048 3282.590088 281.43042 125.298347 281.487427 41.646103 281.554565 112.934105 281.630188 72.844666 281.678772 93.525879 281.719055 148.001038 281.736267 64.526543 281.760803 18.179762 281.792633 50.720238 281.829742 37.333332 281.857483 77.121216 281.895142 52.472221 281.933441 112.594391 282.012726 45.760963 282.040649 44.377403 282.092346 5114.461426 282.178314 64.473381 282.204803 57.322369 282.272614 48.100807 282.365021 84.284088 282.477753 22.049999 282.518677 23.23077 282.558319 22.160715 282.648041 7.102273 282.673035 40.347221 282.733643 47.375 282.755554 32.242645 282.788757 59.613636 282.852814 21.307692 282.899841 39.5 282.923035 23.041666 282.952362 19.48077 283.022522 18.015625 283.056122 59.142857 283.098602 23.005434 283.180573 11.183824 283.206512 17.183823 283.262543 20.083334 283.286469 15.321428 283.317017 19.480263 283.385162 17.28125 283.438232 20.017857 283.49295 20.416666 283.520233 21.487904 283.819061 12.183824 284.101318 18.48077 284.153259 7.05 284.214844 7.875 284.287201 56.583332 284.318817 14.008333 284.524689 19.48077 284.693054 37.551723 284.786621 17.208334 285.189301 12.375 285.462555 29.190475 285.491943 8.0 285.533081 17.053572 285.721283 7.041667 286.105103 22.339285 286.698273 12.005435 287.370239 10.0 287.393463 17.041666 287.507538 8.680555 289.077972 191.020966 289.136353 17.015625 289.905273 22.148809 291.674591 29.875 291.951965 11.160714 296.281738 92.756149 296.497284 7.347222 296.528137 34.840908 296.621521 19.339285 296.88147 20.799999 298.097107 772.116394 298.16098 25.173077 298.186218 26.0 298.258301 9.0 298.399109 40.367424 298.464172 7.333333 298.739166 10.142858 299.09964 144.859695 309.075012 42.666668 310.337463 29.39674 310.35318 27.041666 310.678101 43.160713 319.795135 8.0 320.093903 26.160715 335.953003 47.174999 336.041687 13.027778 336.188416 10.066176 336.358765 16.5 336.647858 19.211206 336.730835 15.363636 338.110657 3547.047607 338.212311 60.010418 338.241669 24.556818 338.303162 22.066668 338.326721 21.266666 338.352325 37.900002 338.424744 12.125 338.488678 10.066176 338.514221 28.349138 338.592712 29.133064 338.748047 7.625 338.815277 12.164474 339.066254 67.072578 339.111755 153.800003 339.169464 11.0 339.452179 24.011364 339.693176 12.675 340.005554 30.520161 345.928894 42.814816 347.855255 13.163462 349.099915 16.11574 362.147003 128.469513 375.852173 27.285715 377.742981 35.148811 377.798492 19.125 377.821869 21.889706 377.887909 68.480766 377.942841 54.002274 377.989258 27.266304 378.023834 37.125 378.060394 66.001984 378.136292 54.06818 378.174896 18.920454 378.291351 72.640152 378.395447 23.022728 378.482483 24.020834 378.517273 28.25 378.558319 27.03125 378.607788 15.408334 378.673065 46.240078 378.740723 40.247952 378.842468 15.086538 378.897339 14.889706 378.991119 63.493904 379.045959 58.041668 379.236389 36.450001 379.275726 33.058823 379.495972 22.25 380.009674 16.125 380.158081 21343.335938 380.29068 180.455414 380.325439 121.375 380.383881 48.765625 380.411499 142.576538 380.430634 114.038582 380.492035 72.307693 380.55014 57.599998 380.621033 99.541664 380.689789 97.375 380.74939 80.640961 380.80838 84.320656 380.835083 71.215515 380.864441 80.259613 380.924316 34.008335 380.971375 29.285715 381.018707 94.066666 381.063873 86.116806 381.125702 58.315788 381.161316 1759.350098 381.253754 75.75 381.311249 45.027779 381.380829 51.065788 381.401978 46.111843 381.429626 47.799999 381.510376 66.003204 381.5625 9.013889 381.584961 8.225 381.647827 43.036289 381.70166 75.801666 381.752838 48.077587 381.821106 53.4375 381.862579 25.556034 381.897003 25.160715 381.951447 46.852272 381.985596 37.360294 382.038452 37.0625 382.058228 32.03125 382.105957 24.333334 382.146698 51.321808 382.230652 37.91848 382.471802 24.111841 382.559082 66.555557 383.340912 16.875 383.43335 56.223213 384.101562 20.014706 396.375763 18.285715 413.293213 22.041666 489.113647 11.125 513.606018 33.799999 547.513916 27.259615 608.355469 9.03125 620.52533 11.017858 907.213379 21.132353 928.879089 76.043106 1122.053833 30.0 1229.352539 25.782408 1395.149292 8.284091 END IONS BEGIN IONS PEPMASS=438.201 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV407834 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CCOc1ccccc1NC(C)C(=O)Nc2cc(ccc2N3CCOCC3)C(F)(F)F INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722103 SCANS=108 103.054314 134.592392 107.072411 229.028763 108.043648 307.153412 108.081123 233.25 109.052727 250.482758 109.062233 223.600006 115.053108 86.919121 118.064316 285.622406 118.200775 71.880211 119.048576 479.491669 120.044281 7447.538086 120.078865 812.143372 120.106285 190.903046 120.25882 64.29657 121.047523 68.98864 121.064842 1066.017578 122.035172 85.680557 134.059952 1124.170166 134.098022 183.792389 134.417099 70.337959 135.067566 8573.588867 135.44014 88.283447 135.575134 73.564651 136.075729 15044.05957 136.12468 454.019073 136.156647 98.082207 136.216537 92.16346 136.302963 80.901314 136.327713 65.388885 136.344315 70.222221 136.365692 69.029411 136.401474 83.280304 136.424377 77.779411 136.456741 91.041664 137.083282 2622.968262 138.086929 504.365967 147.078674 200.578613 148.072128 166.64473 149.079742 109.610001 162.053864 195.142853 163.058594 378.126038 163.09549 273.067047 163.130707 221.320511 163.191101 635.815247 163.251282 619.75238 163.304642 703.723389 163.338913 504.540863 163.377792 507.075195 163.410263 315.852264 163.445541 338.203339 163.476425 453.4198 163.52533 255.027023 163.547638 321.44928 163.578415 175.890427 163.601852 163.395157 163.668365 139.92276 163.711044 138.605194 163.748032 125.25 163.782364 147.322586 163.82663 270.000702 163.906677 118.231483 163.945984 181.675919 163.979248 105.668648 163.999817 148.440796 164.021713 174.0625 164.107956 655292.0 164.497559 416.00412 164.522552 123.819717 164.542999 105.420387 164.577225 424.521088 164.642273 376.394592 164.693253 215.52684 164.730637 372.702454 164.774002 191.260025 164.85437 169.660187 164.884415 151.374557 164.915573 184.711273 164.98793 137.74025 165.0056 137.412354 165.034363 87.925278 165.066055 98.982895 165.110504 29676.851562 165.177734 856.618286 165.221497 178.119659 165.250122 160.898331 165.280289 152.534088 165.358353 70.420967 165.393799 144.263351 165.458176 118.86895 165.481613 83.62381 165.56839 79.29673 165.604019 96.33194 165.628906 101.900894 165.66272 140.556351 165.715195 146.412216 165.74614 79.426613 165.782104 100.927605 165.809479 90.887352 165.862656 145.06308 165.935333 137.207199 165.998947 110.404877 166.029999 192.310272 166.062698 126.844299 166.234375 82.107452 166.364182 70.25 166.394516 72.737808 166.49968 81.01667 166.548599 82.107452 166.738098 67.328949 166.930145 65.208336 167.045593 69.471153 167.098923 70.005432 167.208221 64.146843 173.070267 123.115738 176.10614 170.222565 176.747437 81.048912 178.12207 2643.774658 178.178696 81.28125 179.125946 374.359436 187.046402 78.081665 188.094498 397.024017 192.101852 5743.802246 192.173782 85.273651 193.104309 418.8909 194.117996 674.205627 201.062744 103.485291 214.068832 102.84375 216.035919 134.235733 227.080292 165.135864 228.082886 71.828575 229.09201 563.177551 239.080246 140.952698 243.072952 886.201843 244.084869 66.570656 247.105194 1636.438354 248.106079 86.001625 254.099442 253.259521 255.075607 71.242813 257.089447 520.338196 273.096954 82.003204 273.120575 687.011108 274.087006 247.012054 274.126312 208.006729 275.098053 546.095642 283.105347 2032.064941 283.174805 65.077583 299.61853 82.684212 299.80365 66.481667 301.116364 12405.174805 301.189026 287.204987 301.748383 126.224998 302.118927 984.511353 302.171234 70.78125 420.187653 475.610626 435.36911 176.121994 435.452789 91.840057 435.54187 160.280167 435.586304 156.692307 435.765442 93.38942 435.833496 78.280739 436.006042 68.666664 436.504639 66.079544 436.913605 85.539833 437.923462 77.140625 438.200958 61629.84375 438.289734 3349.512695 438.602692 208.129105 438.683472 93.775047 438.727448 136.370667 438.779175 164.714264 438.826843 114.460701 438.96933 117.163933 439.203186 6797.047852 439.392303 114.438255 439.476868 133.215118 439.571747 111.648842 439.74646 68.827866 440.247955 108.601669 440.309479 80.469154 441.052277 67.45153 1436.501221 80.116806 END IONS BEGIN IONS PEPMASS=409.136 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV161996 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)cc2C)cc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722104 SCANS=109 105.070412 347.0 105.126114 6.0625 107.052719 43.25 117.069939 59.409092 119.048752 60.094696 120.499207 17.556818 120.955505 18.918478 121.061707 499.24765 121.121101 10.446428 121.357346 22.107759 122.060104 61.986938 130.395935 5.017857 132.015335 77.551468 132.058777 222.84549 132.089828 25.0 132.381775 9.375 133.064316 1122.148071 133.125458 9.625 133.684662 20.75 133.826843 15.1875 134.446259 42.532894 134.466858 10.083333 139.282471 8.0 139.313934 19.333334 139.343491 27.083334 139.368698 14.006579 139.54126 29.0 139.763412 15.625 140.026016 9276.301758 140.091568 221.532898 140.146698 54.041668 140.170883 15.28125 140.211868 11.013889 140.232544 27.222221 140.27092 27.78125 140.294052 9.009615 140.343872 11.05 140.382004 56.805 140.429611 37.135868 140.507889 13.083333 140.558182 16.053572 140.620071 18.0 140.644882 32.01923 140.735016 14.471154 140.847076 19.038794 140.999893 24.289286 141.034164 1304.938232 141.07283 55.333332 141.097321 26.595589 141.171387 15.875 141.351257 30.013159 141.52916 10.208333 141.591202 5.0625 141.773529 44.820454 142.040421 335.093353 142.092743 16.013889 142.90686 14.694445 143.406128 25.0 143.789795 8.011364 151.099747 14.083333 153.036285 43.041668 162.124649 64.689026 167.742371 17.75 168.021698 195.125 168.104904 6.0 168.123962 12.375 168.209 10.006579 176.144409 87.184425 176.171295 9.5 176.336197 21.25 186.049423 69.408951 187.879791 5.013889 194.095932 203.796051 194.144882 17.009615 194.306793 28.208334 195.105392 156.058823 195.242477 21.875 196.108154 24.083334 208.072495 31.939516 208.110733 50.0 208.482544 42.515244 209.119278 179.512817 209.163544 11.875 209.343918 25.570946 209.588989 31.100609 212.036667 274.671814 212.069534 31.027779 222.208954 38.892857 228.642319 8.680555 228.791519 15.075 228.930023 20.657608 229.524277 15.0625 230.071304 692.010437 230.155563 5.125 235.877686 20.361111 236.105927 449.087341 236.661163 40.339287 237.114243 428.084656 237.197617 6.0625 237.739548 15.408334 238.119217 142.654419 238.16124 19.450001 239.227325 9.007353 240.107635 374.390411 240.170547 9.025 242.764114 14.675 243.100037 16.083334 244.087616 365.605591 244.15506 12.471154 244.760452 34.185608 244.784409 17.375 254.071808 39.013889 258.06543 24.5 266.071014 12.321428 268.102814 323.44397 268.175018 11.075 268.376312 21.570652 270.7117 29.208334 271.415161 18.605 272.085114 1965.805786 272.154785 42.200001 272.201691 74.408333 272.246704 31.471153 272.290375 19.347221 272.42923 31.532894 272.573944 43.017857 272.648987 34.100609 272.673645 13.0 272.694794 18.266304 272.788513 62.448277 272.817993 31.272728 272.890137 12.011364 273.053986 10.920455 273.084503 384.891724 273.136963 12.164474 273.441162 27.125 273.989136 25.0 286.612488 19.446428 287.205292 41.49128 287.290161 29.205 288.050201 78.41523 288.07901 1296.320679 288.164825 20.680555 288.21582 8.5625 288.307251 28.595589 288.350586 15.28125 288.385742 24.025 288.610382 41.061275 288.632202 16.0625 288.731293 40.142242 288.788818 17.360294 289.077454 85.029411 289.213562 9.0 289.374634 24.321428 289.407318 7.333333 289.864746 25.004999 334.296387 6.05 334.455872 26.003571 335.761261 33.044998 336.044373 1410.51062 336.131775 12.009615 336.179199 10.5 336.233429 5.025 336.271667 28.799999 336.361542 6.160714 336.43811 39.25 336.879547 21.111841 336.986572 10.208333 337.046783 343.315521 337.139465 7.347222 353.070312 677.40155 353.521362 22.036291 354.073242 112.08654 354.123444 8.013889 354.195435 29.011906 354.280579 15.0 355.374847 29.803572 406.791199 19.625 409.133514 743.356812 409.202393 19.009615 409.374603 7.875 409.781799 13.225 410.136993 71.11364 410.345398 22.961956 END IONS BEGIN IONS PEPMASS=443.348 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=mmv_positive.mgf SEQ=*..* IONMODE=Positive ORGANISM=MMV_POSITIVE NAME=MMV688543 M+H PI=Sirenas MD DATACOLLECTOR=Sirenas MD SMILES=CC(C)(C)C(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C2CCCCCC2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00004722105 SCANS=110 100.076218 636.270264 100.112312 17409.003906 101.115646 989.216553 102.092072 2297.884766 110.060585 3363.408447 111.062683 461.099518 112.075874 2250.817871 112.112206 13595.419922 112.156265 380.174713 113.115173 550.164978 114.091591 4789.284668 114.12648 757.725769 116.069542 534.52948 116.105713 373.699463 124.076401 475.505219 126.092682 400.257721 126.127708 1583.532837 128.070526 1511.305054 129.138596 561.892883 130.085068 800.910767 134.096069 617.414246 136.111649 1937.494385 138.126602 402.37027 141.139114 630.950378 142.086517 1446.076172 142.12265 3831.018799 146.081131 1963.026733 148.111679 1640.085938 150.126633 1374.089844 153.138626 859.107666 154.12204 5295.750488 162.12709 3362.333496 164.092743 2162.212891 164.143021 683.356018 165.138809 702.82251 166.122681 17904.931641 166.177628 523.018616 167.12616 374.724304 167.152161 795.202026 170.153107 1617.281494 172.132828 585.880493 174.126923 752.415283 176.092041 477.587952 176.144318 346.650909 180.137924 1343.888916 182.153152 4634.87207 183.149139 21953.556641 183.219574 347.002747 184.169464 17610.482422 184.229279 434.178345 185.172897 973.293457 189.15744 602.033447 191.15448 2084.666992 192.138184 5845.900879 192.17244 1923.797607 193.135773 1204.728394 194.190216 7901.760254 195.195358 902.115784 196.206161 58362.871094 197.166443 664.818787 197.208878 2819.925537 199.177811 353.770508 200.162643 374.578522 201.195709 678.537476 209.164642 5195.483398 210.148834 1238.797974 210.165451 868.000793 212.200775 393.510406 213.195892 30930.173828 214.199951 2070.738281 225.231979 1073.453613 227.175018 2500.41333 227.211487 6835.056641 228.159622 5524.569824 228.213608 622.429016 237.197235 2083.013184 239.211395 2258.800537 243.206635 41456.425781 243.271942 945.398865 243.482452 356.805969 244.151932 583.454834 244.210541 2561.138916 245.185989 10563.703125 246.170502 5127.314941 249.196213 1560.314331 249.232224 589.022705 251.211578 1629.983521 252.214661 374.368866 253.225555 403.124268 255.206497 25378.806641 255.239944 5445.762207 256.210144 1520.002441 256.240448 359.740936 261.232544 503.383026 263.210724 1568.361572 263.244049 359.804901 265.228119 2147.733643 267.206696 138399.8125 268.209625 10059.571289 269.222321 827.636597 269.260834 375.113861 273.217102 21065.140625 274.221008 2115.088379 275.211975 591.818176 279.243011 24639.371094 280.26355 16393.009766 280.334412 383.093292 281.222412 19476.167969 281.262177 3120.926758 282.226288 1570.012939 283.23703 1613.600952 285.217316 21477.738281 286.219879 2314.965088 287.248352 2475.809814 291.242798 540.4151 293.222351 35623.554688 294.225586 2783.759766 295.237427 421.906769 297.253479 2426.580811 299.231262 666.984619 305.259033 6976.251465 306.261627 584.211731 309.287598 1677.463745 311.232941 41629.765625 312.235687 3512.668457 323.269379 3863.694336 327.227478 533.370056 327.374908 571.887756 327.553436 434.049896 329.243988 308823.40625 329.973907 390.730713 330.24585 30831.769531 339.299255 5254.952637 340.30127 823.495972 341.279755 97692.835938 341.794983 376.875 342.283295 10356.05957 345.199463 1003.388062 345.310425 866.29303 345.462311 705.78949 346.826813 349.349213 347.254822 738427.25 347.882446 637.829346 347.99054 397.991394 348.075775 380.953308 348.120148 476.729279 348.257507 66878.429688 351.300812 784.119202 352.302094 350.215515 357.274323 3284.328369 358.276611 443.21875 359.290771 6142.107422 360.29364 706.086914 363.30014 31183.066406 364.303558 4976.69873 369.310333 4762.625977 370.313782 648.501221 377.315094 2183.720703 381.309875 3999.517334 382.315125 429.571869 389.315857 9796.433594 390.318146 1548.876709 407.326599 5666.964844 408.328796 492.694244 415.352386 594.74585 422.871429 438.451538 425.337433 231530.40625 426.341003 30128.953125 440.704407 3487.816895 440.984039 2095.272705 441.013 1833.892822 441.0672 1694.442383 441.129883 1507.568359 441.213867 1329.098877 441.46579 1205.489868 441.563171 1334.040771 441.65094 1329.007324 441.807495 1152.258057 442.354584 792.88916 442.516296 687.484497 443.076996 619.127441 443.153351 699.37439 443.349213 3537102.5 443.437927 262018.109375 443.987274 630.826904 444.055084 928.72699 444.11853 583.772034 444.168396 921.861389 444.352081 399650.375 445.026001 371.640991 445.132172 503.694427 445.28772 430.126831 445.452515 422.580444 445.501709 396.629944 445.846649 384.013794 445.977844 360.490143 446.268799 445.446075 END IONS