Quant m/z Other ID Compound Retention time (min) SD_02272014_POS_HILIC_LUC_67 SD_02272014_POS_HILIC_LUC_68 SD_02272014_POS_HILIC_LUC_92 SD_02272014_POS_HILIC_LUI2_67 SD_02272014_POS_HILIC_LUI2_68 SD_02272014_POS_HILIC_LUI2_92 SD_02272014_POS_HILIC_OUC_74 SD_02272014_POS_HILIC_OUC_75 SD_02272014_POS_HILIC_OUC_91 SD_02272014_POS_HILIC_OUI2_74 SD_02272014_POS_HILIC_OUI2_75 SD_02272014_POS_HILIC_OUI2_91 SD_02272014_POS_HILIC_UPALL0001 SD_02272014_POS_HILIC_UPALL0002 SD_02272014_POS_HILIC_UPALL0003 540.450706 1.20_540.4507m/z 1.20 0 12.74569035 38.65962605 5.046889137 8.140909329 6.409793929 8.68482969 0 13.43319753 0 36.39570641 46.17810336 5.358697326 4.788765523 10.51425195 192.0665855 2.45_191.0596n 2.45 2200.887207 1236.54743 1891.502836 947.4660758 596.8554979 1003.96671 1941.50125 1937.039341 2090.557854 1111.712249 862.0723914 1408.448198 1259.296529 1183.73481 1307.072818 403.0671656 1.34_364.0769n 1.34 70.19577931 131.2797746 135.8131327 158.1785724 245.5817536 92.28029382 60.24854137 26.41139457 82.1849898 203.5034566 119.240646 174.9324077 136.0568259 108.592651 159.2081054 949.6200553 0.89_949.6201m/z 0.89 102.7180934 61.7241219 24.53466775 44.1503972 26.2128382 60.68459433 29.75355106 39.68863868 34.40572526 67.12917309 0 38.33820812 42.72588547 33.10300005 43.60232544 959.6694286 1.28_959.6694m/z 1.28 382.5140452 281.617589 299.0050051 240.0663591 373.3947776 321.5253874 324.6309116 268.4116919 284.3453414 301.6476766 262.754266 343.0873015 320.9113027 271.6729522 375.5300011 327.1342923 1.10_344.1376n 1.10 595.4157255 1272.203806 1299.455905 1278.479902 1461.679428 1240.263703 744.0211359 611.012121 998.1038516 1418.596045 1070.264844 872.1720612 1042.148051 940.874621 1132.084367 182.0285209 7.37_182.0285m/z 7.37 198.3009986 295.8312552 331.8133893 408.6147573 494.2910769 430.4252055 418.5036028 296.6022576 269.7042474 215.5483601 324.2286218 244.2264873 457.7507851 401.5018729 332.8771086 281.1465594 3.05_281.1466m/z 3.05 1828.212456 1020.972053 949.7072105 1099.502689 1139.407696 1243.886524 874.3575074 957.2128551 1097.400862 1005.814993 321.2479754 1283.151302 1144.628257 1050.267447 1139.396762 132.1028773 8.67_149.1062n 8.67 286.4094141 420.3242175 347.0989835 432.3804405 437.0017948 377.6074044 319.8447973 292.9629945 419.2043619 270.3385968 224.1581043 268.856101 318.207011 415.7683146 397.0761276 172.093757 5.10_172.0938m/z 5.10 88.84775559 85.42081094 53.82878032 75.1529334 78.52170004 89.21957249 71.58701511 51.71394137 42.01983184 92.70208266 17.79275542 66.10789209 51.8573076 65.29102915 73.35542234 227.9981634 1.44_227.9982m/z 1.44 18.72769306 25.36192906 0 0 12.69235553 0 0 36.3712925 35.18438159 0 0 21.22518874 9.173623729 0 24.86011001 962.5419767 8.12_962.5420m/z 8.12 51.92471617 14.58553817 48.74868493 118.1403231 77.92291546 80.75082923 73.47801291 188.9679444 134.2462452 258.3231826 81.20104333 223.3618053 114.1028586 129.688437 123.572021 376.0826388 4.54_392.1013n 4.54 871.1742051 168.4499944 510.726975 267.9944891 420.9335117 263.4510885 510.1469434 547.9910159 88.70198525 724.9680862 299.7220556 166.893164 82.58757084 148.8337489 414.622568 342.0443303 7.31_342.0443m/z 7.31 44.28723819 21.92408115 38.18949118 34.90045719 13.20635046 7.3917364 6.757480356 43.71434557 56.47681304 36.39479556 9.419249588 54.89912174 30.39680471 40.77190825 31.14160347 287.1737784 4.15_254.1088n 4.15 421.1607793 197.1703378 427.3805498 258.521261 170.9742935 209.221484 351.2430874 137.2403819 391.6817413 453.9183647 95.41668042 301.996273 305.6616826 361.2484209 207.2364682 656.5840186 0.86_638.5499n 0.86 472.2160442 398.1292926 542.6441969 419.725685 573.1653269 383.3202657 886.0773846 1121.232453 566.3221208 501.9866108 1982.97026 742.4113859 470.5791489 437.1282776 548.8923778 299.178871 1.30_299.1789m/z 1.30 882.0393197 616.2114472 919.0708783 716.3098399 681.1387174 672.4477138 876.8059094 853.6985774 745.3365533 970.7688235 514.7067061 929.8836322 730.1376782 747.4036436 768.001182 126.0230598 9.73_125.0158n 9.73 4254.043792 2785.122861 5568.049462 1714.489163 1122.622425 1234.175291 15100.83867 8812.767642 7482.853429 4812.696589 7921.571894 3449.395442 3924.856634 3973.005972 4115.991489 394.215308 10.52_394.2153m/z 10.52 0 26.42140345 0 41.41353056 0 23.32487133 0 0 46.25699439 4.64869214 0 0 14.81641818 15.40001992 28.69116346 311.1198629 1.44_311.1199m/z 1.44 116.7098959 108.6660481 62.07701626 89.62142072 130.4141873 70.95642286 52.28075856 64.0551702 79.73215474 78.59725612 39.22616532 120.1706351 84.68433147 90.78210126 125.1836939 247.0665228 1.04_247.0665m/z 1.04 38.65453673 47.49169154 74.70137625 27.13514155 40.47525548 14.63394953 40.3944884 42.84070521 46.11074402 39.31352288 0 40.26605722 43.30805555 38.74840702 36.10146142 434.2402031 3.94_434.2402m/z 3.94 1319.226713 1734.376632 1411.49977 2447.099995 2027.431082 2439.534958 780.5892791 664.6659473 994.5134482 1110.887575 472.88497 1366.911568 1401.613242 1451.89217 1489.174298 129.1404519 12.01_129.1405m/z 12.01 13.83931059 13.22328658 24.56619165 10.0390668 17.06141421 0 0 0 32.96977221 5.208905072 0 0 7.209781804 26.34925878 8.172607303 468.2420531 1.37_468.2421m/z 1.37 11.42046777 20.59083315 38.33500312 17.41134751 51.43852348 12.21154523 26.8506166 38.07008557 16.69254688 29.89226813 0 19.19366137 17.54924233 19.12778639 27.88851952 765.6209577 3.96_765.6210m/z 3.96 818.4022715 539.8493247 487.3882529 263.1227238 396.0800893 868.6641247 319.0299133 388.1419854 549.2060339 642.1821027 64.67690424 781.3891941 497.7219831 598.4930133 546.7720348 793.5633349 0.87_793.5633m/z 0.87 87.80164988 61.99741679 80.21599636 79.04022648 67.3156465 64.04507153 132.3742174 183.6549459 87.85130067 62.96616019 207.734986 129.716318 87.66141648 93.49853847 75.50802801 202.018931 1.20_202.0189m/z 1.20 493.0552904 581.7780623 666.6730184 323.5710871 678.4485794 687.0541915 293.8220794 288.9757115 411.5274664 236.195973 157.6719912 685.1645823 437.2438819 501.5965255 531.4097803 202.0183286 3.17_202.0183m/z 3.17 1393.276226 1220.126873 1012.199839 703.3938321 1798.54676 1735.450218 497.0389865 489.9290225 1062.449333 365.5385914 226.1349585 1347.656923 1110.84975 944.7242385 1281.268092 260.0597412 1.35_237.0323n 1.35 231.9484789 511.2127654 768.2171746 1049.933032 591.7631832 147.4033526 853.24467 840.3739486 693.5890756 473.0474214 917.6600186 909.1129564 520.4796356 455.0603355 548.7824439 244.0281772 1.08_221.0371n 1.08 3013.529583 5779.225145 6220.841714 6015.060585 6528.44059 5045.202428 4942.250055 4015.951953 4984.696679 6524.93729 7251.250775 4712.292183 5018.660802 4746.918247 5276.137594 507.2741537 8.69_507.2742m/z 8.69 16.16443628 51.22194649 34.96416803 32.93138167 41.82358044 59.29618897 32.61402825 17.39048481 35.3505886 24.24448848 17.35823177 20.25420292 30.7218171 35.16999835 27.45262383 566.1878254 7.56_566.1878m/z 7.56 113.9664406 53.79354205 23.82053289 15.1839686 3.994900307 49.12146542 4.981224468 41.09418566 28.47900494 65.89385255 52.44104707 102.5882887 48.66944449 53.97302371 63.33391099 270.1706595 9.44_269.1638n 9.44 342.0766404 392.0931174 198.4786493 292.2043457 295.3407949 166.1233647 235.0333041 179.2067043 330.7005437 254.249747 121.378914 302.3114209 239.9914868 305.3453973 277.2712102 132.0735865 9.89_132.0736m/z 9.89 62.40670051 63.52208874 39.59481782 59.38994803 54.7409167 31.35770674 63.12747164 55.56668241 73.87266401 42.7976972 28.59710277 32.15256537 41.06733087 54.45554155 57.57427312 272.0226922 1.78_272.0227m/z 1.78 44.21327266 19.38382801 0 13.87227599 19.00645112 0.027624452 0 0 0 0 0 14.5602568 20.67684298 0 21.79964355 272.0236653 5.50_272.0237m/z 5.50 0 0 0 6.704845852 0 0.001208319 0 0 19.90698003 0 0.063302522 25.77873028 34.92870572 30.96461511 4.810592651 288.0014804 1.10_288.0015m/z 1.10 21.56941984 32.17381132 17.99687472 20.58052634 29.75986422 41.06096775 31.16694303 15.463598 4.910968579 34.09234315 12.09299265 38.0335125 23.78868186 27.34894073 21.6732205 683.2032844 4.61_683.2033m/z 4.61 8.819317001 20.2120881 3.949547145 45.5341464 47.01407446 50.75852653 5.95031204 10.6898374 117.2736972 0 0 72.35230948 90.85958809 54.47323344 58.76136733 777.105348 1.39_777.1053m/z 1.39 13.95706674 44.36169573 15.76815065 31.58637985 25.17800672 35.16276711 0 0 7.460598866 11.00632623 0 10.91808243 13.35856863 7.993009176 19.25335717 626.1458313 0.98_626.1458m/z 0.98 105.7062036 158.5615136 160.0805452 52.23349514 101.9851418 175.1708954 68.00719015 15.89544298 111.0957896 25.70757086 45.45291619 61.72440002 88.85564586 92.11838555 113.2357195 348.1480895 4.73_348.1481m/z 4.73 77.22301158 85.3864194 42.24191636 12.82547443 55.06835613 126.64266 21.35814577 76.96382284 5.092355568 27.48400328 0 10.45892499 12.41275911 13.76878358 46.60393569 507.2159033 1.39_507.2159m/z 1.39 32.7798608 40.66615798 30.73538839 74.05681834 45.88589777 26.14767126 15.95030648 4.988722125 27.47271517 42.20530901 0 38.90013861 39.82978409 41.16378145 43.15899437 332.3317658 1.45_332.3318m/z 1.45 15.56682679 419.3101336 10.79708825 19.48997768 824.3055696 91.22121743 26.23136899 224.375113 312.737722 121.3961416 45.94515838 267.526529 394.8021963 99.68075019 184.9677004 346.1685173 2.48_346.1685m/z 2.48 455.1350955 416.5022036 257.2535709 715.085505 614.4609319 757.4099062 172.0309611 158.587196 389.6327381 309.6472368 130.0733357 467.9436789 461.778813 359.7265618 472.5128244 346.1683814 6.78_346.1684m/z 6.78 177.5685162 44.2291087 16.52641856 49.27324223 44.54254485 39.27363012 18.46206087 20.22142702 58.21491748 76.10295069 0 48.38369747 60.86989603 48.26505112 55.74742135 346.168475 6.15_346.1685m/z 6.15 283.602762 78.16088067 76.29267924 79.68783336 55.66747017 59.4153394 9.439274134 17.60253454 95.88930016 109.2901121 6.415401794 124.272252 100.8679207 105.6573096 100.7409297 226.9528487 9.80_226.9528m/z 9.80 443.2299628 403.2287779 587.9094949 778.8493411 264.838913 124.4586219 44.49571602 773.4758678 515.8761764 285.3066013 999.7435049 1042.404795 385.0811331 508.4493721 452.7835121 347.2150686 1.85_347.2151m/z 1.85 52.34170888 47.94132404 8.965611219 114.2288273 79.96629445 224.2183034 18.27289555 33.70048789 73.89943146 67.33634228 31.66268564 172.2929418 100.3712559 73.8531323 65.57440266 624.9459647 1.37_601.9235n 1.37 0 29.41645488 42.25746683 5.927109377 15.72341472 4.276787607 20.12525969 55.64856369 20.87711436 0 276.7024325 55.2946369 8.032389801 13.72177133 23.18441356 683.2713798 3.92_683.2714m/z 3.92 33.89866211 48.39871217 27.2351578 111.5416245 111.3030972 138.3569815 13.86283361 5.424632104 26.02914262 9.205951216 0 41.05134589 41.02775854 45.60461411 66.07668263 814.6451737 1.30_814.6452m/z 1.30 49.6022314 9.487247715 45.16004659 20.49600883 26.29258934 30.56498306 45.64275588 32.54889749 22.19437335 26.14895867 12.62026786 16.27992168 24.3933129 18.26316503 21.53778126 938.695758 2.07_938.6958m/z 2.07 122.5929612 49.56034014 22.7705513 0 127.1566837 275.3512356 0 2038.574007 1078.129621 325.8222987 69.95349736 2324.538636 614.617582 330.3775806 480.2941973 816.5923432 3.58_816.5923m/z 3.58 1387.061703 5780.851179 577.3086802 3292.107916 3699.66985 8464.261909 417.9833312 1833.704882 1983.936726 1431.129312 965.472317 1442.483519 2704.122236 2137.36714 2869.384346 790.575631 3.61_790.5756m/z 3.61 205.1420754 1390.721128 11.98960346 717.9276164 804.566877 1373.619844 0 414.0127789 553.1391574 63.1941105 153.5304966 329.0794767 599.4783252 213.480083 577.1737134 818.6079019 3.66_818.6079m/z 3.66 6176.75996 30085.88264 7966.240774 16097.52616 15918.14505 37415.64764 5658.10642 8373.255134 9379.043594 10290.49599 5056.958481 6259.756331 12376.65828 10024.90116 12411.62931 792.5916399 3.74_792.5916m/z 3.74 9664.519942 43057.4388 14329.60424 24260.92871 27666.0305 70994.4619 11028.02939 15406.81681 16519.84339 14537.72614 8882.782806 12127.44698 20985.6882 17421.8274 20531.20065 220.1190558 4.42_219.1108n 4.42 10893.41038 6982.562561 8037.884192 9690.024186 7263.313654 8617.708538 12496.01041 9827.168284 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107.4495536 109.066676 147.8323991 194.411909 71.92930242 150.2392289 134.5213592 142.9076426 161.2799512 114.0593434 3.00_131.0626n 3.00 358.0661132 370.7673084 325.4866886 336.6828019 319.4003795 353.5980176 277.6944851 236.75999 268.4475429 366.4856345 227.0865028 317.0774064 291.2241922 343.9309651 338.3123561 189.0793782 2.96_189.0794m/z 2.96 133.8521479 65.75371734 60.44199894 57.00838359 52.73331814 67.97746209 34.77310575 49.70960909 67.74576406 91.34700739 21.70563429 75.67724888 79.61563845 73.29104005 70.69647642 158.0283472 3.02_158.0283m/z 3.02 505.0332186 181.5712735 215.7381122 92.60451101 56.26044373 93.45661074 113.1841554 192.0252817 108.5733468 333.4023302 111.0973218 248.3410921 136.0735216 140.0719678 172.0489257 297.6146184 3.00_297.6146m/z 3.00 4.733053364 0 6.325753655 4.675467171 4.161039365 0 10.68380252 14.16594654 2.805289619 7.834270106 0 7.387669729 4.123397218 3.959395246 7.67104423