Quant m/z Other ID Compound Ret. Index Spectra Kegg PubChem SD_02192014_POS_MR2_AZDpool1 SD_02192014_POS_MR2_AZDpool2 SD_02192014_POS_MR2_AZDpool3 SD_02192014_POS_MR2_GSKpool1 SD_02192014_POS_MR2_GSKpool2 SD_02192014_POS_MR2_GSKpool3 SD_02192014_POS_MR2_CTLpool1 SD_02192014_POS_MR2_CTLpool2 SD_02192014_POS_MR2_CTLpool3 SD_02192014_POS_MR2_GSK_213 SD_02192014_POS_MR2_GSK_214 SD_02192014_POS_MR2_GSK_237 SD_02192014_POS_MR2_GSK_238 SD_02192014_POS_MR2_GSK_262 SD_02192014_POS_MR2_GSK_263 SD_02192014_POS_MR2_GSK_288 SD_02192014_POS_MR2_GSK_289 SD_02192014_POS_MR2_AZD_205 SD_02192014_POS_MR2_AZD_206 SD_02192014_POS_MR2_AZD_229 SD_02192014_POS_MR2_AZD_230 SD_02192014_POS_MR2_AZD_253 SD_02192014_POS_MR2_AZD_279 SD_02192014_POS_MR2_AZD_280 SD_02192014_POS_MR2_CTL_197 SD_02192014_POS_MR2_CTL_198 SD_02192014_POS_MR2_CTL_221 SD_02192014_POS_MR2_CTL_222 SD_02192014_POS_MR2_CTL_245 SD_02192014_POS_MR2_CTL_246 SD_02192014_POS_MR2_CTL_270 SD_02192014_POS_MR2_CTL_271 SD_02192014_POS_MR2_TOTpool1 SD_02192014_POS_MR2_TOTpool2 SD_02192014_POS_MR2_TOTpool3 130.0514877 0.82_130.0515m/z 0.82 19.71230156 14.8392565 10.80235126 26.24050743 29.19115584 20.43829192 30.68780954 24.14655523 20.79261919 0 0 48.15975846 59.14033042 49.95451384 51.96262617 23.20915164 29.11809182 2.470035526 0 36.20675901 40.26288794 50.99912914 4.50991637 8.355596441 0 0 50.04010286 43.4307967 36.13053456 69.64316393 3.459524315 3.969177548 26.3372803 25.05905749 31.17341639 239.1082489 0.82_239.1082m/z 0.82 112.0818306 127.1755134 94.42464225 98.42416277 116.7523403 98.44266442 106.2833045 115.5761138 100.656809 124.6774583 124.7610413 88.14265792 96.82767879 104.2356044 89.24761333 83.82819678 114.6626143 170.6531048 161.7551871 61.05029211 81.64419231 71.63309326 117.3732528 123.8576412 153.5244295 168.588146 103.184372 83.13851218 78.86846519 133.20846 124.1013613 142.9918218 120.7543963 121.1132894 119.1423544 276.1209153 0.82_276.1209m/z 0.82 6.857557368 2.772255105 4.110310613 11.27525328 11.37955002 13.94488026 13.40341431 7.073562438 8.173577408 0 0 2.577862106 13.31786665 18.32985385 21.53661792 7.973731676 33.39792246 0 0 9.04882719 9.621672098 11.19844123 3.691076952 4.142819482 0 1.066722329 4.360469455 2.505885184 13.10395592 21.75323292 5.787529052 6.12217208 3.569947814 9.381446955 12.70197022 98.98549328 0.82_98.9855m/z 0.82 56.11717245 38.11298309 28.39046704 50.15543158 45.46363903 31.22686183 44.81422608 41.18459077 30.25242708 26.61726071 63.87851249 60.61908646 54.27009339 63.91734675 43.74705697 38.25618818 64.80783533 29.47238368 30.8936975 34.11040276 74.23529823 45.33922829 54.51422313 42.55050965 28.50630811 50.8153255 32.70483093 47.30378611 41.33455787 89.18157129 44.69471527 64.2669784 62.5082327 33.83186556 40.32109443 157.0125549 0.84_157.0126m/z 0.84 16.46216581 14.01048839 12.98837203 21.19128222 10.35213547 16.00682062 18.77723137 21.72366456 14.88283585 4.623323365 12.78261924 3.467115042 7.889664359 17.57094563 11.62220185 11.48516902 14.23487851 15.7265584 15.59710959 8.215255403 9.922383272 9.08583115 16.87731944 9.860270275 10.28858995 19.32973573 14.29291348 5.233523016 19.61439298 37.44170515 14.88595477 14.39629839 19.85739601 16.77048325 18.82242726 118.087997 0.91_118.0880m/z 0.91 152.9645247 149.770292 120.3493642 120.4591784 127.3026568 122.3006921 133.5348264 125.8070938 109.4821302 101.3193479 71.43904603 106.9302795 115.1525361 123.590537 147.4573043 171.2293147 113.8770925 180.1607419 139.3040765 134.1047475 114.8840382 127.7920987 145.5432395 174.4116306 133.4570798 99.60257662 117.9187702 123.4440104 150.4380608 152.048756 116.5858972 103.0518527 146.1086212 141.5685446 141.2261974 72.08174755 0.91_72.0817m/z 0.91 70.46526581 69.79799812 55.45100145 53.43112302 54.87106564 63.92821026 63.00515338 61.56154418 55.89344935 41.91962788 31.95423242 55.54725217 50.66599637 57.65694772 68.45715076 84.72513531 50.97221852 84.20741288 59.02604222 73.71105589 48.46141238 67.45085606 69.05736179 83.21211806 57.15475497 58.22355048 55.64954892 56.78605567 76.64763794 76.57983174 51.91005443 42.32103792 65.20703678 66.6441721 68.37383542 608.0915899 0.94_608.0916m/z 0.94 49.06830704 45.64091496 30.29714467 46.97658157 49.16854518 45.56883631 66.26601701 62.95314321 37.16967344 29.6136627 35.27257633 17.35183611 23.45035012 51.38982237 47.3061209 47.11721009 97.73902762 36.67441859 44.99368478 9.180551886 31.24385729 52.28912821 69.16481635 55.46663573 48.98262235 66.82429502 10.04935373 3.687606959 35.90841586 67.53345668 73.94370827 96.31020535 47.27454055 53.19418059 54.80715573 244.0949486 1.01_244.0949m/z 1.01 34.54398765 43.88190018 47.88486834 44.23318295 52.97586725 36.48363506 42.3918381 55.75370232 53.15709218 5.634162936 13.29744863 15.70270886 26.52377786 86.09415049 105.3174572 27.43526669 14.95187104 33.15387744 13.98754028 31.6687596 26.17715445 55.41629017 45.13046231 44.04871417 21.22813484 8.903110936 10.78404989 15.1730254 90.7607848 89.40174059 32.50981666 17.87923738 50.79888739 54.18929314 35.0732602 112.0519166 1.03_112.0519m/z 1.03 146.3125815 159.1155043 149.3428869 143.8439333 162.8240904 135.4404044 156.9354491 169.896655 140.9433014 62.72230308 54.660372 90.83739538 82.07802455 253.0482864 264.2129949 138.7956436 69.19591614 152.8296461 122.3958967 116.3581376 86.66924235 199.2285476 143.9953896 172.2567788 107.1488021 89.6522108 99.31416747 108.362339 278.307128 258.2748539 121.8883816 82.92221522 179.3626379 174.5122863 154.5539329 487.1797576 1.03_487.1798m/z 1.03 28.60460957 31.91879902 44.84051493 21.92669039 46.62354277 45.18741691 46.44436268 50.51560408 48.14898052 0 3.077321373 1.425164579 0 128.7056675 140.6179245 35.75473228 3.91508819 20.06151876 12.67621014 0 3.470019405 64.21728974 26.66964838 46.65463578 11.37809166 11.06678614 2.616819403 0 213.3251808 141.4283532 36.44933162 5.302532557 50.30009003 46.28986272 29.46599544 174.9924551 1.13_152.0027n 1.13 342.2764882 349.4603263 293.3936806 310.1852742 320.9849688 312.5738318 303.0901505 335.2337367 291.2922775 313.7640533 346.9417178 337.9637836 332.2796082 293.8044444 265.6208882 270.3480742 254.6949931 344.504468 344.0488055 302.6778546 384.3491335 326.643908 346.4231274 359.9603319 355.9303099 426.7131499 321.3293971 336.010331 245.8912484 398.2700919 268.1165738 361.7692019 349.8817068 307.2327309 301.0587176 128.9873753 1.15_127.9796n 1.15 194.1073973 186.5307649 169.2910056 143.1596791 178.2225918 159.8197302 159.1528938 175.0325708 152.3459225 174.6177755 158.2665386 154.6163663 154.4317939 150.6141857 164.7579824 135.8219142 152.0603478 179.6615422 170.9273165 152.7976321 191.547843 181.7756748 174.3451911 192.4748321 195.7596188 218.8416453 148.344607 178.8845181 136.9168344 214.5437861 147.7258718 178.7369547 183.6068852 178.2091464 168.148203 144.960152 1.15_144.9602m/z 1.15 47.31428516 56.42428146 42.64809728 43.78068575 43.76590007 49.6767117 41.99777431 56.21935927 37.8980054 43.09639858 56.02056901 46.64298405 45.84317452 43.94168019 40.86601873 37.97956973 44.652143 46.03739908 44.55690564 51.51902206 60.82268183 47.5145986 57.04343296 48.2178176 42.191717 67.0830048 42.33974576 48.52358334 34.09982666 60.87201789 41.59139304 64.44295696 49.45967074 50.68476559 46.56689958 219.0193774 1.15_196.0283n 1.15 322.4794302 332.8473939 281.6923678 271.2686293 298.0446551 290.9669001 291.5098406 317.8823952 284.6697061 290.9558309 277.3753705 247.7797489 250.2733511 273.738472 265.5236757 237.5910251 251.4962427 317.4526335 320.3738607 241.4990244 268.0187865 324.9169804 307.7578504 353.8921265 306.9203913 377.9108426 245.391887 250.5726515 243.9158089 397.8824 274.0810083 325.9616793 334.8535161 299.0219043 274.7887716 201.0088585 1.15_201.0089m/z 1.15 90.99481942 94.71220705 83.81991422 70.18858866 91.20742042 75.69770896 88.01192385 91.16712475 80.25800041 78.59303463 75.07121284 67.23682892 63.38559116 70.05652263 75.68730321 71.36369915 70.73088985 90.97636216 80.71414611 66.67096653 73.08406467 107.0776316 94.8008048 100.3933101 91.52736769 104.4503411 71.36190656 72.09503161 78.92355243 126.9144679 80.63210587 92.12865555 92.91733622 79.71540493 98.25169904 188.9858807 1.15_205.0046n 1.15 108.2589433 105.8204964 95.65578573 91.91894156 100.2467824 89.40900267 89.85282014 112.7948021 87.77481686 73.57747739 99.38510045 90.19944776 66.96747207 86.50857577 75.91703344 83.75911514 81.05642755 93.41038496 101.1456616 82.62996165 94.42656586 102.124366 86.55436782 120.0958524 104.1003362 141.8691597 80.80827408 83.12711383 80.05161757 145.8774443 91.54546022 112.3254914 106.7679371 110.8624205 92.17341657 119.0183596 1.16_119.0184m/z 1.16 19.29257671 21.42818519 15.94207222 14.74820283 16.32620109 17.46863651 16.84798179 17.66372476 18.47675659 15.60990128 20.85432354 10.59970783 7.700552633 15.67567562 12.73906805 11.21151774 15.70618179 17.3733693 21.90698931 15.09309954 11.48990173 18.99285799 15.09842888 20.63760431 20.79749779 20.99026054 12.82891476 12.69448608 14.9172179 19.71270829 16.83290224 20.87872676 14.33078373 19.84096125 16.07698401 204.1248775 1.16_204.1249m/z 1.16 66.5933523 80.8849787 61.25965065 79.74174933 96.31008232 86.82935232 67.09631648 67.41975281 73.86609391 23.37971737 55.80215299 22.36498148 38.73972313 137.7690079 113.2046874 109.7565746 178.8481234 40.4615518 43.90263019 19.43323861 29.61332503 97.95076289 110.853883 91.23216478 43.10609119 49.20626202 27.56300471 9.653276427 88.14992075 178.5171271 110.0821989 150.2916632 90.49232259 63.18103431 62.00066844 104.0541744 1.18_104.0542m/z 1.18 45.28923247 44.01285924 32.59438655 38.74836565 33.46165163 35.7779474 36.11070474 33.01078034 37.76960416 22.73448638 11.64194321 29.0505578 27.90457401 43.39444772 53.82500505 61.24693558 22.00027263 58.3527044 43.33597168 46.35193744 17.2401 31.81871991 42.92942588 66.61877703 30.75430276 24.0249071 40.85729211 32.5653783 56.29737859 38.50821964 30.12970989 16.68806797 37.75037418 37.82712492 31.84742186 150.0590928 1.18_132.0247n 1.18 259.4372382 264.0340356 212.413862 193.7947317 221.4119256 206.0157036 188.4691327 204.8410914 182.4467575 164.6696336 95.66491488 145.7321598 140.5653849 210.7050311 256.1982252 312.8412336 133.1342877 326.8583451 245.444558 230.7979867 127.4081362 170.1388348 242.3953872 324.3280432 233.6487635 163.3796156 181.2613604 193.623336 249.2550605 194.3853126 165.4763178 114.3163742 231.6486532 222.6929108 207.4049062 133.0335219 1.18_133.0335m/z 1.18 278.0861602 280.3911607 248.5219699 202.8654964 230.5947792 229.7354706 220.975503 213.3072483 224.7335101 138.8454477 82.50508541 165.714479 161.8038352 264.0911284 310.842201 412.103022 141.0562683 365.5573393 214.2022305 273.6291181 140.1286355 226.574998 279.9186079 391.3729709 224.0295714 149.3590204 219.9898354 238.2107097 343.3082194 229.9361911 165.0099809 101.2293658 254.3521117 234.4261971 234.0040971 134.1192517 1.18_134.1193m/z 1.18 232.1894421 215.0681098 186.103912 190.2010167 199.8710729 196.5865146 246.3476262 270.0976569 235.4577218 125.3539408 122.7345823 113.7027094 119.9452698 106.5646163 101.0294802 97.47826284 98.66019463 127.3483233 134.0111622 137.5890636 163.8285256 120.0170995 110.5031326 109.497945 116.0641124 126.1409937 122.9188378 121.9300437 91.6424904 150.0412714 80.18928637 119.9083414 561.2423437 556.1743241 534.5420248 205.0304544 1.18_172.0037n 1.18 133.1536007 133.0777412 125.5793287 103.1486571 102.8394192 122.0067916 126.521181 130.2712482 117.6561661 112.2603981 115.1526066 89.27771687 90.89150845 107.9773687 105.1054349 107.7823307 99.26748094 148.090741 126.7361984 106.4115273 111.4790785 140.591743 126.0438562 134.8039824 143.0918231 155.0091259 89.44197835 109.7782931 114.0159022 169.6831564 93.62297016 130.0158628 127.4393352 143.2798042 141.2083934 668.1072344 1.27_668.1072m/z 1.27 0 0 4.136996614 0 0 0 6.852751001 0 3.77189058 0 0 0 0 22.61974663 17.82327663 3.955395953 8.737617234 0 0 0 0 8.049572533 8.712871431 15.97713731 0 0 0 0 10.00605615 8.075517031 15.50062614 5.091697771 0 2.843653602 0 179.0496523 1.28_161.0161n 1.28 724.6112871 743.5723774 635.1816423 686.5913284 712.6827122 719.8940217 957.0093619 863.950019 922.0323063 282.8885258 245.8180563 340.1737784 325.1287986 1601.772934 1474.875253 1094.002516 1161.86331 409.3644326 416.8043967 322.1119149 297.2378322 1348.397932 1637.427268 1633.752765 363.9811843 394.8279876 397.1261273 365.1829686 1473.721207 2038.890598 1458.52721 1661.568981 776.2447953 776.1661766 768.3221815 233.0608943 1.28_233.0609m/z 1.28 237.1086346 247.6901956 196.8112277 213.4715433 222.5209908 220.8617124 285.5400549 286.8487441 285.9279117 85.00105415 72.07501438 112.5387571 109.0317061 510.1086772 461.2252295 331.7401305 374.8406514 145.44456 117.0746374 107.8132644 90.33247878 439.7656652 496.6781562 512.6965742 122.3484053 116.6439774 145.0369494 116.3068428 453.3252275 663.4055362 444.1930752 531.4236443 265.0533367 238.1818155 219.7576845 245.0631812 1.28_245.0632m/z 1.28 48.25272076 46.18684227 41.87119492 41.88770814 49.0764496 49.27927415 59.91566849 48.15428282 50.40270306 28.76983344 26.12711778 38.43591032 31.72284576 84.63474785 65.53950047 50.42274416 51.85633864 29.38080353 31.67633817 27.05592868 25.25113456 70.44245363 79.69237097 78.94358135 35.84109154 36.01051078 33.47470307 39.15147247 61.19427017 86.07936138 67.81852459 75.0486052 49.4402664 53.31539136 45.21281355 308.0922625 1.28_307.0844n 1.28 6310.828337 6150.702566 5333.024052 5383.958468 5957.327512 6026.363 8435.998911 7103.289549 7878.430456 2058.066295 1892.255184 2723.297107 2625.531099 14488.76977 13148.80314 9374.258766 10388.12348 3268.225491 3420.328313 2378.539066 2324.743608 12170.39819 14580.86625 14638.91598 3072.764949 3063.850877 2937.830555 2944.850194 13477.82211 18576.98007 13545.86997 15278.55575 6470.707829 6215.053766 6120.938113 362.0104269 1.28_362.0104m/z 1.28 15.53491187 19.89108725 9.909932435 10.46542718 11.14085345 12.59329615 15.19921245 21.07364871 20.84328389 0 3.082330191 4.461534066 0 27.99550723 26.28736784 17.19848601 30.26343997 8.160657624 11.19826199 0 3.186892714 32.74495007 33.47076091 35.17321437 5.618411863 2.692962127 11.71057997 0 21.87263161 33.12650403 24.73789817 35.23582176 15.68169685 14.18358336 12.70893111 615.1784202 1.28_615.1784m/z 1.28 29.84052923 24.08149504 23.43940546 20.89701467 25.19194176 20.58673221 50.54048726 52.55342246 56.23189935 0 0 0 0 188.0083416 129.6788193 82.85708722 97.07337335 0 3.813394574 0 0 94.30831179 192.5675954 182.0991181 0 0 4.209854673 0 154.0062348 237.4095809 189.5657561 186.4937615 35.08022179 28.62372454 20.62405497 76.02282931 1.28_76.0228m/z 1.28 22.75665904 24.59499687 22.9574954 21.67889146 21.83058612 23.81921229 31.92515603 29.68153232 37.01538868 4.938321613 4.810265235 8.5277443 7.399368677 55.02425864 49.72323847 34.50538299 41.90792027 10.67706479 10.22221541 10.11860532 4.966572072 48.12113667 58.24532764 48.32564027 5.589133053 12.09559763 9.14376322 5.893647616 46.45794858 63.21446011 46.58391479 57.93130387 24.97482945 23.98202669 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