Marked_peaks Numbering for matrix Numbering for unique peaks IIS_I_A_or_U I_A_M_or_P final annotation RI Win query known Shin_001_1 Shin_002_1 Shin_003_1 Shin_004_1 Shin_005_1 Shin_006_1 Shin_007_1 Shin_008_1 Shin_009_1 Shin_010_1 Shin_011_1 Shin_012_1 Shin_013_1 Shin_014_1 Shin_015_1 Shin_016_1 Shin_017_1 Shin_018_1 Shin_019_1 Shin_020_1 Shin_021_1 Shin_022_1 Shin_023_1 Shin_024_1 Shin_025_1 Shin_026_1 Shin_027_1 Shin_028_1 Shin_029_1 Shin_030_1 Shin_031_1 Shin_032_1 Shin_033_1 Shin_034_1 Shin_035_1 Shin_036_1 Shin_037_1 Shin_038_1 Shin_040_1 Shin_041_1 Shin_042_1 Shin_043_1 Shin_044_1 Shin_045_1 Shin_046_1 Shin_047_1 Shin_048_1 Shin_049_1 Shin_050_1 Shin_051_1 Shin_052_1 Shin_053_1 Shin_054_1 Shin_055_1 Shin_056_1 Shin_057_1 Shin_058_1 Shin_059_1 Shin_060_1 Shin_061_1 Shin_062_1 Shin_063_1 Shin_064_1 Shin_065_1 Shin_066_1 Shin_067_1 Shin_068_1 Shin_069_1 Shin_070_1 Shin_071_1 Shin_072_1 Shin_073_1 Shin_074_1 Shin_075_1 Shin_076_1 Shin_077_1 Shin_078_1 Shin_079_1 Shin_080_1 Shin_081_1 Shin_082_1 Shin_083_1 Shin_084_1 Shin_085_1 Shin_086_1 Shin_087_1 Shin_088_1 Shin_089_1 Shin_090_1 Shin_091_1 Shin_093_1 Shin_094_1 Shin_095_1 Shin_096_1 Shin_097_1 Shin_098_1 Shin_099_1 Shin_100_1 Shin_101_1 Shin_102_1 Shin_103_1 Shin_104_1 Shin_105_1 Shin_106_1 Shin_107_1 Shin_108_1 Shin_109_1 Shin_110_1 Shin_111_1 Shin_112_1 Shin_113_1 Shin_114_1 Shin_115_1 Shin_116_1 Shin_117_1 Shin_118_1 Shin_119_1 Shin_120_1 Shin_121_1 Shin_122_1 Shin_123_1 Shin_124_1 Shin_125_1 Shin_126_1 Shin_127_1 Shin_128_1 Shin_129_1 Shin_130_1 Shin_131_1 Shin_132_1 Shin_133_1 Shin_134_1 Shin_135_1 Shin_136_1 Shin_137_1 Shin_138_1 Shin_139_1 Shin_140_1 Shin_141_1 Shin_142_1 Shin_143_1 Shin_144_1 Shin_145_1 Shin_146_1 Shin_147_1 Shin_148_1 Shin_149_1 Shin_150_1 Shin_151_1 Shin_152_1 Shin_153_1 Shin_154_1 Shin_155_1 Shin_156_1 Shin_157_1 Shin_158_1 Shin_159_1 Shin_160_1 Shin_161_1 Shin_162_1 Shin_163_1 Shin_164_1 Shin_165_1 Shin_166_1 Shin_167_1 Shin_168_1 unclassified DrShin02_ID002 DrShin02_cmb_ID002 U 997.6 264.65 Win001_C02 FALSE 71366110.9983516 83194037.179461 69228620.7850448 72783217.5444915 81949671.047969 208251711.933040 89692225.140018 81627006.2444016 80786233.3965113 79624468.993062 87515813.0552827 71749642.9933352 89120946.507914 90112113.937444 80359826.4962103 94761442.8569426 96534304.1513506 87364290.8929544 266481.284916955 81476267.41802 83071011.50374 80415711.4543709 74791638.3636067 77168382.6132696 70306894.6946214 77450678.9991343 68731009.4778876 69095577.621599 74820584.9429493 72147857.4014392 80643476.42824 80298208.6325574 76871125.0409366 NA 87400530.6453113 73380775.1727426 81921348.359541 91818943.4293473 50678494.3885751 80014484.0159609 82314204.9014596 75147400.5948122 70361407.304067 164917497.056999 78945295.3323499 81259010.105586 77447882.6731523 76314882.7810677 68647769.9557037 57040420.4919705 71265261.0551796 74579690.9685658 81948571.879934 51409672.6179105 NA 65463884.0244547 68664245.6693912 136763373.908279 68437859.9841537 68296900.2137062 76597966.3492184 NA 65110373.0105822 73344867.4809902 78973805.857321 87397103.2858108 79278817.5301136 88450471.6249879 86807042.2550048 87463812.5906642 50855004.0378578 89704043.6475642 95148475.3121388 72896128.2891708 99768157.4196058 100836310.396202 86705224.3818558 95787949.240522 99773100.0345518 98133811.6491627 112493240.975081 100963930.935772 101395326.304028 70927402.9590746 NA 72867846.756963 78478584.5773793 34906600.5992042 77094261.277515 191602214.675384 74473037.3515395 78373624.1654506 77765596.1008673 76418213.7785973 161872319.282179 94570825.6634613 88724572.700588 79931927.0691459 85646531.8655043 99169531.7144257 76920091.4704086 69833243.5629226 68081155.4963493 77153715.2317104 73212849.2961093 85261008.2199257 46625544.3883451 3402801.86246605 NA 42259873.1289372 NA 48457189.0033188 63232521.9608029 82518267.483678 51181242.3693612 66880454.0658458 79146208.2152827 58633246.5524124 86285558.0435896 54170153.448156 75435019.4850787 75433673.6202483 61272422.8606159 85290595.5420224 93667245.4228082 86711378.0470234 89569040.8124117 76114655.8314927 83210044.5216662 79873266.7764256 76704158.6564928 87968906.0459771 97764852.4178634 96147161.3536662 84813888.8747726 79028713.2685808 44134041.44782 64145945.2586064 75516888.7095328 79244277.139393 36872781.1107503 78930154.76603 78935254.4290527 80937505.8121952 92136488.0567157 71413150.4364302 67778229.198337 86030417.1473682 79407184.8611004 73997478.5909171 84987621.4401444 82071883.3462823 36459830.5453664 87722036.8962183 37815517.0841170 52799879.5689989 22639395.9305490 42743119.3123841 NA 41667210.0819301 82797265.5541736 76837678.425265 72179129.0816257 81963837.2899231 84074375.4024015 81414196.2819315 Marked DrShin02_ID003 DrShin02_cmb_ID003 I Glycolic acid (2TMS) 1009.7 268.87 Win002_C01 Glycolic acid (2TMS) TRUE 13767618.5164566 7192069.10777406 18763873.7464923 13029510.3195582 75293.3522641594 6367657.84262786 12592450.9724842 12162843.4607068 25834711.1296306 9965086.06275715 9494656.00503675 1828678.27879532 9660770.9516201 13713214.8643484 9709793.64125059 28615738.4027992 8938631.3838015 9488285.6595826 36586857.4596165 9663001.93149989 13820959.8670401 18910903.8059081 18773146.4082231 31986380.0831168 18455635.5806052 38418207.4779888 1276522.54034609 22310172.6816782 11931884.9144153 22501500.6476591 26007791.1401692 10239131.0483543 11390078.5003460 74447.5260981099 9612761.64484102 9425273.35947512 21525277.3082306 25932848.3234849 53268.9333788958 11863384.2429908 10784655.3929113 13470568.7270623 11431339.8842060 4247529.18625447 9643216.15664143 12660838.1706680 15876178.4528915 8933143.18474593 20496450.6191982 NA 18230822.8060418 9170876.48841703 12900664.3043858 380031.073638023 64548.0429671549 15976545.5049646 26447566.0119162 2939540.53875095 8333005.78162755 21427139.2618261 5495472.70587231 9007.98907666 222370.786352592 21645057.0381418 17269019.2124136 8863886.24323591 15434124.3508929 15411427.7364758 83941.1947059707 20790037.1898663 98376.265489543 17140180.3624449 23115800.8902535 102135.563632843 26684407.3067677 39642834.5957414 11018385.921352 34394371.3177381 12563029.2083301 32183383.4464400 38285034.1752566 11595285.8817634 17895965.2349672 1753857.04991445 127592.348149091 1902960.23433873 3171749.78345807 189434.573985617 6904701.8129862 21324933.2202879 1453887.51902969 2538573.53571337 1194023.77648025 1815417.66277705 2246554.85378066 2981645.07560612 4117984.60485848 3632506.15733144 5036131.71882004 4333517.75845178 4626235.20090361 2649906.36892127 3672308.11718661 393827.389624445 3699990.48779111 16997652.7239189 1269304.99292348 5611556.42743694 2929.21604081045 912872.120508899 44940.0721541321 8105605.40507848 5897928.13030898 12526777.4387196 563749.105266067 8050716.53831849 10361724.6023386 2633337.39780205 11190129.4716203 758971.94947102 2706175.37175829 2210830.83381544 2580195.06553403 15095152.302405 20399768.7524809 18199362.8434855 3877776.42343688 4830633.03246386 2463503.29962604 1531222.34613668 3028599.24142104 663708.129666768 5344729.30842266 12108409.9341187 4039857.34340829 3150261.47065887 476301.906922514 3745650.01508230 11277379.3206367 20436287.2220250 5013.54598947545 5950280.42035832 2318538.88156512 4342202.73175838 14703407.4990655 2040461.12358318 2837829.01979216 2416259.72736671 406930.28514223 2276404.25303140 2297452.80169643 1440677.77262839 154263.445437838 12009948.1200542 874134.467049277 244456.659425492 85850.4880307254 1267040.48893822 116657.398415046 981196.235139368 3527672.91704163 2568859.17925140 605082.784801425 13506728.5062473 12225642.0456433 2266750.07043353 Marked DrShin02_ID004 DrShin02_cmb_ID004 A2 CONT 3,6-Dioxa-2,4,5,7-tetrasilaoctane, 2,2,4,4,5,5,7,7-octamethyl- 1020.1 272.52 Win003_C01 3,6-Dioxa-2,4,5,7-tetrasilaoctane, 2,2,4,4,5,5,7,7-octamethyl- TRUE 43832090.0334646 34109145.5014368 61791811.4012164 55401569.864293 38179642.1458823 384907359.635044 53510644.7371294 60761438.5932943 76348281.0167479 49985413.9331714 45154907.5198275 81660775.9671654 58772549.0168628 48292163.025133 57134791.7025749 107888828.183419 62681668.780153 64925181.6110228 14752429.2950312 45623860.4889659 49909923.6313727 68498527.0370339 61088417.6952772 74168454.9335854 38043267.225719 77343606.5770902 63505089.5579813 56604002.6209376 45273393.3910336 56893339.240186 76919289.7179787 46485567.1788638 48359700.4142954 294406.144622896 43684624.5013188 45512117.7112897 55961604.887881 118505096.781182 56000009.4999134 43129456.0666863 40678629.1733742 35982876.8602445 37463856.3366836 644642.61026885 35905259.2813673 36385065.6280648 81393134.1750457 55171427.3394869 69518555.8931968 90624.4899164254 57831863.1534265 34855506.7508147 51364811.2462258 46341480.4452638 56329.374466401 38790342.8259342 58425128.518608 157818166.216720 21994777.9226559 50755655.4845913 32153032.6816474 112167.799396694 80418397.7656965 56587376.216223 40336030.5188819 46196531.7725511 46638819.6899946 63875462.4487562 62201182.3087483 65075169.9117734 43540150.649081 51013790.2188624 57491460.8112681 184168.099807668 62592445.8440723 104239418.458065 52562658.5733567 102282636.709525 67852679.6725397 85612942.2459803 65353583.1970082 63023488.9544654 78359750.4351113 36297918.9260978 NA 36950217.8420331 46817660.1702265 NA 81599468.9167974 495985637.210627 38257373.0018271 54887481.5152935 37557983.707794 42890402.5335223 287769029.69868 58163745.9390453 59487047.6161386 50692461.4572292 46185395.1040955 53470863.1219707 57731320.2457406 44534338.7499773 50470967.5324988 36099309.8044048 90512727.738376 77753940.2114238 9776765.77355287 12334.4469527805 38580.1647332785 9144767.98602509 36545.1178637243 22176845.9633396 44276423.2662453 79343941.4462094 74810217.9085371 43070387.9157673 86581583.1447254 28267498.9986246 78711179.3087049 60209027.6645048 40778066.0614386 49487370.378461 70200711.3332616 75872073.269719 105010184.777981 84053198.00496 70812255.3745752 49164346.609104 46286457.4114738 51192252.6809476 66681807.7547042 57778271.5521039 84606855.7307299 82652255.2740792 54814059.0171306 49600232.8248366 52729845.4101242 36483575.3985426 71210699.5660212 77739143.0899854 NA 45415232.7608664 47937786.2615507 55241624.8141229 117493755.130860 43913524.7431424 45377194.7797453 61949413.9787366 53841374.143054 38550105.1581276 45858878.7906423 47611526.7777332 NA 113008481.187329 9666436.63794913 21637910.9491259 NA 9481048.5102709 NA 11416629.8728774 109333180.339708 42958009.369072 33557420.2067148 76735772.2601211 92300708.1138319 37352997.9222384 unclassified DrShin02_ID005 DrShin02_cmb_ID005 U 1030.1 275.97 Win003_C02 FALSE 47391.2563063471 345384.569498116 489198.320924159 120801.470594072 391442.033954858 56253.9877329396 344084.050190174 11525.8590716241 383829.402527288 21977.9411471519 528513.252885822 1121.80776682878 706798.521904012 596459.32551628 568744.563705745 1288426.33864958 185192.271959185 321334.068649033 NA 292828.234259199 620627.319511933 432229.483782049 717885.26874658 460.909502513442 448875.358966478 1325.47334660091 644.921080649648 509.109054332146 247677.486269184 1548.76549090157 601.453504210729 436758.15155977 26427.0509546170 15.3048860740957 222178.245017574 241230.049616146 698623.677011865 671.31296458342 156.012499692072 592015.89882898 596194.185964338 861058.171269967 195414.503062292 267973.891300189 727484.914943726 509223.181481568 105.220375736265 10160.7172843466 302980.503837534 24502.0760327923 598.214516018477 2490.89027779024 8655.05419871024 867307.880320323 35.8315646813267 233.734055145672 89.5276088714729 13082.9021441780 583495.155563543 325396.260218005 275851.504662697 NA 953.318152681284 755196.034225166 2239.69397754867 281925.758862775 302032.352855891 85739.1432045457 54886.9131563941 823392.78844658 2117.82172352408 810740.481807894 1965676.60939566 4085326.58973728 3536180.57088962 3675176.36989344 213952.013755587 1826.32027000018 183173.083396984 1753848.31585201 1240504.30565567 248495.383656672 751334.21060595 4934.88538207761 6362.43288942293 15903.4743810064 16246.6070625698 2684.33565547192 781.824773788727 3031174.16801763 4863.18061198518 124049.413007154 17528.9841312322 26164.5556256189 1033043.14603502 146176.581350088 172394.097047509 131988.734568984 99672.1269968145 109432.670042071 121075.569746124 18281.5260977637 28660.1247189606 9560.28671961391 1890.03852249641 11286.7855125039 11202.0082151561 4964.91575710415 76864.1230629812 11336.3971684516 300952.513248488 1016.48380558749 8005.0980001579 1373.54978509354 691376.497063775 52969.410196575 71.6007361779235 4461.60524695834 4000.33828518426 1213.12489464113 6381.01786309471 14624.5610012852 2632.47782731562 492664.674676163 18208.2064730447 10332.1214960778 13734.8088062440 26575.1670255358 7344.80699875328 24340.7729342498 7956.68311858977 22390.7549333426 146370.987097448 261280.881104727 64351.5366079756 84134.937256699 88.2282896664992 27668.3952195945 388.490740471492 909119.591602817 259635.864572909 108315.236146904 35168.8507760405 182240.334873609 3084.86648814766 24618.2839129553 244.189667259362 23732.9213987788 32716.3072658843 11609.3899958823 13384.0062730062 4628.99191490631 657.240260149434 721.57403775685 7541.97030751784 44497.2544764473 951348.16094497 8386.99306494527 7102814.77601083 4843.28923888841 7148.70125879895 3317.77210207818 8873.43071155993 6797.75814332901 647.266579926027 1652.22460177557 unclassified DrShin02_ID006 DrShin02_cmb_ID006 U 1043.1 280.49 Win004_C01 FALSE 43836065.9891596 42331213.3027497 76886108.823519 64109092.7260684 44069634.1536632 702717850.718792 70726424.755004 74781620.9026563 92607595.5886174 61628829.1037902 54963696.8743796 87606741.8735051 74203568.5864048 59506873.9432797 70479558.2295611 122732040.120416 77460910.8936089 81237127.1669534 96024.0605441494 63810457.9498818 60325584.0651435 80522591.9731855 71088187.7517791 85583901.5125045 47644672.6661492 90828345.427685 76939171.4112887 68152830.7042253 57876246.267158 81154832.5233697 82993665.2601927 57441946.6630448 54371809.7278319 NA 61559865.446358 58363177.221223 63132361.5330473 138064658.885822 71232497.0729125 54595498.3086941 53090050.6703031 44840735.4261982 41019362.3214148 535924284.280964 41904688.7082995 45397048.6062085 83166285.8265543 68784210.0165986 90689405.058702 28208651.6070233 69525226.6289941 43551935.6290982 65941047.099869 45523898.4396054 NA 37975278.0522449 60541519.9129366 372335398.721871 30082318.8377652 59496526.50754 44631479.8254355 NA 93424372.0794114 65258584.3381503 49908789.7851898 69724417.3328518 53055183.4806574 78042542.6000468 74134142.540492 76499220.3995905 85662926.6444539 77694376.5375055 79162549.64461 61633233.2912444 77240699.5096061 120877980.786008 85015815.6952108 117345865.722540 107993041.132904 101881580.737569 71350794.082369 97552216.9437913 94609323.3653363 65144498.8817062 NA 61090211.0797302 89918962.9390702 NA 77246570.3939052 716057871.575189 65648115.4641195 57186604.515342 65097086.2848038 69431643.768115 433823187.820633 87302690.2281617 91630500.4856593 90087396.0594643 76507470.9741715 81031936.6355821 78493638.1688248 83060292.6769204 91043195.0522137 65531865.1339235 94801480.8483712 85889807.8347326 13647490.141602 79630.9844190799 NA 13647493.4776595 NA 17159306.1026926 60263715.239575 82707841.685507 75039201.7324137 55081043.2834179 92182602.1737897 62086731.6865016 98924433.2024631 71879816.2465618 78579101.8432057 68214096.9270458 78881359.3598382 90613101.8887231 115415417.491250 81365999.678531 116655770.128063 83287286.9774457 85027025.428716 95714725.2408479 120781356.119215 106499428.920172 123016310.075807 86506346.0565725 98625784.1735512 88495576.9926258 113454525.652445 66802308.6744306 73106162.190107 91379365.2072924 NA 51614832.8307458 82217630.039485 61001096.7373523 111944816.938826 85837879.1854047 79992330.7909511 87949782.0774658 62674315.5845443 72202344.8547888 78596820.3344539 85443649.6285449 NA 113429770.415501 14586140.4409995 19413333.2751411 NA 12141493.7610223 75720228.1308017 15308075.5528274 117960622.804889 64945619.7429746 65275383.3792767 87784882.003434 95206525.0072087 68170753.7504143 Marked DrShin02_ID007 DrShin02_cmb_ID007 A2 n-Butylamine, N,N-bis(trimethylsilyl) 1047.1 281.91 Win004_C02 n-Butylamine, N,N-bis(trimethylsilyl) TRUE 85117856.368966 33407892.4420437 129464862.582604 125787981.895473 48450363.399472 781130190.373941 62536075.1730667 133385444.206728 159476765.402525 110275622.467550 54652116.1505363 NA 88947866.5702228 59711116.9282216 83238043.1327948 147683083.326229 97363824.8810507 109768967.249211 4238413.34639703 45132385.8574091 65561088.6768367 145334919.962841 114324230.000075 87702386.9049855 48252750.605752 97227106.1352192 NA 62837001.5544168 64036994.5786005 80250293.7755491 83839685.6078482 65706140.1741923 107735527.022395 NA 39349349.7767177 59024831.1054717 102460904.541966 173339824.165018 NA 53256780.0391142 41013958.5255839 43839630.6132602 73762958.4119262 1156812015.27235 42350941.2986546 39096734.3285811 NA 118247774.471278 116238739.110424 72586723.9117344 83798016.0960188 43627045.444057 89468760.9887409 16161.2240988355 NA 42734180.5948437 74261177.7711464 128116524.837670 39070041.9020009 111852586.866703 27603972.6940075 NA NA 93255223.1507708 50765064.7298628 44227369.4672179 95833086.9018674 178185073.949219 175220076.519236 130494267.688109 43985002.3312384 47075785.6082637 89973950.1771906 94974402.7573535 135950572.879 275962195.941558 48161125.3730652 153327250.020540 60331408.8286759 189749578.361488 100619165.482902 61689230.8738806 153416152.129047 20973699.6375191 59967.3214642725 38327620.5607592 34217322.6717938 461587.446005044 NA 2193965180.96513 29986724.9159655 175135954.15468 31537501.3180369 41315491.8996855 1514047826.39249 85261042.3423029 73941027.7700139 71376373.2550826 40506693.74067 55120157.8098302 125569953.242953 36192668.1676077 51868862.6141453 62948134.082747 NA 147261847.496771 6208220.77145854 696754.705862807 NA 4283648.09252096 NA NA 87532333.5745963 86933425.1312605 71621.9988161224 69999814.6466753 NA 13460468.3967882 123775377.290417 NA 25161105.4688238 96261317.394379 NA 99752270.1601023 267739145.264205 121478836.142215 84976266.8118819 46349433.0913234 42169247.4044717 67524373.2268515 95486823.0282808 65385172.3098099 187994839.716002 318303477.272408 56347297.8870352 53712282.9539819 21885686.6791783 28256730.5883759 86370179.0734513 185926308.940311 6906.40723934156 90246196.9692137 48544776.8844454 143220240.014194 NA 35152483.7803337 40474369.1234488 138653382.603052 149251037.585048 23357407.6697078 39201584.2985465 36392152.811428 NA NA 5567240.33413464 51122432.6315344 22362.7347779062 6379137.31385446 2641475.50916541 8190385.8841933 NA 45713997.398857 54928817.75375 142914129.485391 NA 20008700.302466 Marked DrShin02_ID008 DrShin02_cmb_ID008 I Hydroxylamine (3TMS) 1057.1 285.43 Win005_C01 Hydroxylamine (3TMS) TRUE 83742250.9054145 41534196.9266685 109790230.859954 91324557.1643972 43825607.8738398 196782569.579486 70498134.620128 99503615.6565556 125178020.659616 79613699.7365083 52216004.6533524 NA 62688873.2395172 50015326.6037397 61899342.4790571 144781631.223802 61642714.0662455 63773157.7170223 32249511.6832731 56133062.8940388 63385072.0313414 102790253.300429 93915517.6052021 109462641.720092 54662913.0507888 119281205.023319 92788155.874888 92353618.2464775 44424132.8821715 19270106.2481753 109604580.763561 46553097.5300113 67944197.9415987 9374443.53205187 51730159.2810071 49815489.6784684 74767129.4110359 131756478.719457 NA 43640342.5158182 48362146.271568 43867111.15359 51988354.7431242 1404512.44139396 37718824.3763326 47256389.5217703 NA 79052528.82295 102861199.451777 466481.175007663 105460755.094397 35953702.1614343 66696023.1019954 NA 2132660.94641089 75609172.4853268 79654807.8983763 136060819.945057 271063.104935533 90493466.312255 36327559.5313785 3202716.45615053 NA 96578018.3771974 27506516.7142556 49582252.1349956 63351197.8204604 63536445.8127046 74564372.6345113 86066303.102185 90898357.864737 38460385.6423931 34389093.5533109 433854.883712524 52244061.4391614 102233120.695916 48291460.0437808 119614168.745736 93851683.4649397 101187557.175248 63486039.7131433 64218476.0293978 88415474.1816216 34531460.9454224 845153.542265434 42126377.2132397 48584621.2120223 2681590.99710128 NA 286855656.925004 24447104.3051507 79655033.5972508 19704209.6535539 29791352.6998385 147268385.528027 36366384.1998228 34634524.073169 31731917.7187484 39729446.9803002 39155446.1323507 68567755.3488134 29171822.5541549 34626245.8675673 25859351.0601884 NA 82643269.7845476 10754351.4026334 1373352.76690865 938989.32502698 11800988.0160367 1157074.50509747 NA 66993014.7495864 79940545.7944594 NA 67422581.2050063 NA 25657643.8291870 99602869.2719568 NA 44860807.7097033 68409563.0500268 NA 65523459.268536 102607495.567131 81240038.9199526 46083665.2930509 37902441.6216876 28896934.1612688 38346273.0907552 48614859.026207 33914783.0581680 71721282.1188347 91150342.3465653 33671551.356021 22159404.3141656 39817536.4273943 32168234.3954176 89095492.40632 103422423.409569 NA 50547871.7715561 35577782.0567595 52455028.5392171 88819226.1879295 25840855.6404091 24734842.9167192 58990322.979897 70959837.8083841 31870362.4213892 38936668.683408 34523755.9395854 NA 90086959.967172 6829194.2935638 39839856.6040668 944540.971086015 11706197.8192255 27640602.3972913 14263929.1954253 NA 37122675.2631913 240689.135373074 98206007.6473212 NA 28693791.5757919 unclassified DrShin02_ID009 DrShin02_cmb_ID009 U 1073.5 291.11 Win006_C01 FALSE 24226459.7066744 20511897.9670784 21800308.3302254 21461541.3289313 33545757.7570294 45868925.4603994 23471747.5263045 20204530.7685900 19594818.3148637 22364978.2046741 24402554.9829547 12531239.9937606 37676076.5015151 30146128.7480626 38248577.7337015 18108211.7196420 37392736.5703953 37124650.2989079 NA 21277578.345171 31475544.7514911 20062150.4177926 19929906.8737155 17586503.6140362 15960532.3050731 14866632.9712803 12849060.2235017 15236066.0524907 33524578.1682806 14188907.0589431 15239202.9489927 36770787.2487055 28813245.2057588 61728.4943609701 21065390.7843244 26548593.4460367 32195087.1123495 20378018.9006386 12483140.3135781 31972000.7994341 22250607.7878456 26833274.1343243 24943330.2177811 65136184.6109133 29831549.17945 24325643.6232622 15824074.3172539 17635434.1274994 16798851.6212329 2374706.11417866 16556092.0400757 30118066.9391251 27066987.2181487 9625094.68460929 59528.4168091572 14141964.3844640 10872813.6440582 9230813.34454721 3176454.26922442 23978901.1053392 13532340.3491861 48819.5988525576 10733665.6723637 17006158.9021958 55444573.6001158 19028954.9052630 29054821.6295794 40473364.767155 40198598.8871239 29099263.8352316 14783985.1629488 26296135.5466233 66836543.0356226 59574986.6324438 73584249.4753675 52425214.1763609 21040735.2817093 33124260.4787691 17394371.1586981 57526184.5178135 93926194.5409673 22323295.5789743 57077293.9792192 8492361.87797024 120096.295956722 14069316.9110765 10330943.9299778 94738.8873929086 31600705.6094662 133743173.625372 13692322.4604177 58894157.0076509 21092971.6465719 19228447.7646980 139841966.121562 56569742.8073147 42093706.3309969 40709797.620061 23448527.3600892 35764678.6191393 31463064.8881844 16095014.2206042 19141855.3369085 1861881.05128955 31166727.9186920 47723859.0669132 11732500.2599431 5872379.77293869 110503.677038232 5951777.80317313 90325.8395719947 24182274.5466672 14966718.2874475 24150836.0352056 11658124.5868925 21020427.7275839 17282582.5732597 5266811.3720285 28277125.3876291 18767962.9996236 8277057.71164098 24201121.5758605 21390621.2367847 24579054.4352720 5106192.59168113 59348713.4696922 31519600.0368002 21953831.4989993 16615484.1047180 18725836.4656083 36530620.069146 19911989.2775221 49567371.0898831 108993457.408313 27751628.8582407 26029712.3013429 17265.3330193355 11821272.1547440 33087307.2862833 43664107.4238612 171065.801877760 30492051.0992963 30058153.5692769 55855750.316171 81644828.7411194 15001879.5232166 17224714.1793338 42007714.4330314 48074275.4071316 11805760.8854607 21809431.5195000 19125427.2820879 159420.192335734 42013666.1612092 10808788.259831 34865225.5184659 138761.084972663 8873525.11527338 14308036.5589202 9762993.83725037 34677792.3248765 27239692.65496 22882458.3523942 39629386.1173861 33169784.872354 10783700.4073248 Marked DrShin02_ID010 DrShin02_cmb_ID010 I Dihydrouracil_2TMS 1080.4 293.47 Win007_C01 Dihydrouracil_2TMS TRUE 824418.619272618 1017585.52520480 3866363.32803091 2748.5571496091 1939637.46460083 723.121527162397 2318723.58687888 1720.75639613546 961954.58863899 1298.54361939701 2022905.74714924 1787186.94344207 3194296.15384975 2023420.79099977 6701754.0956336 3790632.44950748 2497949.24669691 5275093.3610939 21150095.4749726 2265208.23045024 2052893.27095084 502590.90897732 480900.113643997 2072702.49357994 320475.460089886 2432803.57624005 1350895.69090102 1639475.98270811 5431842.67112548 943470.231759814 2465010.72431582 1619066.33492502 1787.44661645579 3994366.64598727 1722910.35528518 2969805.380589 920020.692679055 2950915.27960714 1615783.90832691 6240549.30552725 2212349.63272671 1483946.03219244 194.09811245723 329.941389229524 2543370.20931607 1602386.38026462 2773127.49960521 1407.71957466682 2341052.83177904 17766.8118697094 2668884.83012636 4529823.51496886 2.83602537333028 2692316.05681840 2934454.13108064 2072620.21625373 2990704.0657423 751212.526569644 13.2011118993947 97.719363437111 620473.608244377 2974261.81482316 1817144.75357746 2322734.20632251 6144787.64903045 1482770.43503642 486.954489393658 27239.2122324340 204.582351592204 1080962.78996540 112348.254546174 2054867.25136817 2226238.13091788 793.188901639192 65.392957134872 1360647.49032671 2129575.10635463 4291451.3192569 2036666.13000249 4014731.11212872 17294237.4315030 2184258.95538849 5139213.58628778 921831.576396483 6069242.67197535 886740.11967685 1280102.44061596 8480483.15032463 7533772.01697654 31962842.7160991 1722451.2513419 2713725.33380154 1980111.93658128 1962870.52827926 16395.4924064724 10472627.4012940 7263318.12157298 8734948.2510394 3830911.19187114 10552911.2649241 1650145.02889866 2397927.68482330 4005486.04586572 13.8770642660224 5736445.59517107 5185082.04544291 369338.219878228 2259218.86886796 3683865.97055565 234639.419297455 3282530.55177161 3245137.46031914 175.034721842549 3238598.98415617 2731493.83312233 2447506.92467039 3489265.14855744 640644.172224695 4774769.07666682 2682235.35678239 1139793.88089137 885335.62747215 3624061.73060623 3165902.76030556 11023655.6897317 12546708.5668682 5533123.12410239 4697922.1872529 1253968.34497833 511551.357799837 9795214.63779887 1537626.03353355 2753705.39375897 7373575.69589366 3811004.35877903 4253113.52104106 229957.505621309 1817519.94644366 7973863.10816997 8512234.2106478 4485375.09326247 858233.700577728 2624112.63814485 107.801604984345 23178749.2090282 1931708.51284171 2700219.02134226 704752.937072271 461.134601575108 1662315.03642285 4495319.22366905 1319352.73648418 9235454.16275845 11780088.3946672 991623.30386719 1032.43962130147 4926388.97567925 734235.337548845 315897.076903444 1195495.32887785 8444391.63777206 2199962.5210791 8.66429610892007 7649006.8411889 5985811.07110138 992519.15275038 unclassified DrShin02_ID011 DrShin02_cmb_ID011 U 1091.1 297.22 Win007_C02 FALSE 750437.38648939 246710.411700658 659751.458165102 974677.151753337 412213.44798694 175895.280246829 293248.421153322 851594.638223675 586487.218114333 460023.710232207 412607.761521457 528100.921043343 804638.677273958 442145.489541408 352828.769350064 1100683.90968148 418768.667367278 527082.663220364 NA 119968.321828609 718155.002253559 769223.889855863 768587.734295514 910721.668088382 764522.620820627 1269974.56628907 149.673695847545 322.700877435479 412490.641945103 527103.362203757 737409.721778141 791669.357189624 414097.451317839 NA 170140.036388276 287036.201668263 891881.455217182 1189652.45390971 96.003225660465 294305.656177137 506646.108499404 482113.103680292 718924.065390452 946562.520336236 297134.031501515 365120.370296145 791820.47442377 772873.688685342 441673.238811784 NA 465593.506663749 248981.449059130 63059.663509815 1666.81016825705 159.438807554675 908.564642381928 768245.298811712 29266.1935652771 141529.706298368 821843.334080832 187087.653876401 70.6089669906614 466290.859765958 615135.39633692 599279.880670292 224133.024334469 718225.024667551 720457.632468457 954547.05018578 724924.34742528 1042.58291731489 565742.389602622 764406.84135891 771496.933170783 1155869.11972901 1549697.32406772 165712.637515960 907042.378736609 111054.397530208 1291815.37275287 1073851.97343284 213041.224623713 1345606.07586214 676367.868946451 313.538431547346 1156520.27308844 582430.968190542 1408538.42166099 3010370.26538 9439334.7204166 1327731.29218216 2870892.11329440 1314061.87221730 1464496.12837022 14872090.9487179 3979275.64225567 2957235.21882615 2223906.47897997 1455106.54310233 1713848.37955641 2066218.56719996 687731.703520461 762564.715096941 1130383.28570410 584.379717987124 2374552.54305985 497164.772365293 1396219.93045998 2853.46448349032 371666.432496085 874.838635850694 1728172.15502741 1048574.94435417 1280099.62649103 580967.716709108 1023303.03787043 1301131.30406317 192224.889848575 808139.64121001 316861.90855836 353584.477218587 920109.521386464 470265.917719253 894925.280071831 2944988.12276735 2533221.96629762 2122680.88037644 997427.150501848 900232.413921248 1695249.56400967 2843015.99810693 2078270.38507335 4298322.41547067 6789358.58150897 2665706.20366178 1887337.34244534 251999.837783929 402370.037275248 302.547663077471 2733226.4980093 2826.75034445759 1507721.10690986 1845323.07966547 3128348.87532591 3963869.55618943 603653.458567876 945026.256664501 2717140.43379613 2531314.97767368 823207.392299873 925272.840730918 952761.397010473 1218511.8072117 3946807.42865121 716699.757348111 3162043.23092088 754275.34233573 888711.184589759 74758.8844619625 705508.741376885 1511103.20429174 1029632.38927931 889623.772622849 1042011.20768624 1486676.27737119 365287.970147171 Marked_M DrShin02_ID012 DrShin02_cmb_ID012 M1 M000000_A115001-101_MST_1150_EIGTMS_ 1099.4 300.11 Win008_C01 M000000_A115001-101_MST_1150_EIGTMS_ FALSE 14943387.8872280 13969674.3094427 21343977.0806892 20263115.3920509 13291546.5674969 156466422.665527 22053634.7195072 24738353.2280945 28092195.7667676 20434233.8912058 17232368.8409870 30942058.3755694 20122057.2111815 17380135.3324061 20802921.6350093 34160568.3805202 21090283.7700435 23629101.4104936 339485.897081106 21703862.4261575 16093377.7470521 23912919.107659 19973090.9083585 23404139.6619211 13834922.5333492 25366094.5068759 22961534.9405947 19122385.1152501 15798675.3745293 20782544.1029860 25729867.4484203 15501344.0937821 17197958.8448860 NA 18676420.3748527 18120671.7915135 17608254.5698275 34295059.0435816 24090456.6624429 15719777.0340407 16570030.4669576 12965369.2819792 12947279.7120454 107461278.567049 13087606.7692159 14438158.6947983 25707013.7756894 23129010.5838361 23803572.7214987 2765259.85431395 21983001.2880999 13911122.5788804 19276407.7772162 16352112.0014463 NA 12194757.4309676 15871429.5652181 127265170.132052 7761964.68141921 18514267.1368432 14383791.9152662 NA 30955504.3537615 19150230.8398829 11678554.1254968 21793695.2356187 16057579.6681102 18240825.3818430 19799659.5556087 21390366.5606022 24541571.7567286 17347928.1328708 15026077.4369493 7708838.73110894 15986832.4449063 25576514.6508859 26117285.3511646 29312380.1243518 31489756.8583072 23621756.2618783 15404665.8187739 28288294.7053935 22315862.4266665 15816086.3040403 NA 15533675.0639547 22785637.8266366 NA 19107050.3769614 118874919.650442 12922397.7143914 13480530.4006220 11988618.8153162 13871384.0417182 69577067.9385324 15394268.0058476 15553673.6546653 16337883.3565822 15348953.4955668 15311756.9914065 19261149.4571275 18842892.8644525 19489094.3320926 13328581.9495673 24986894.2770063 20016295.9965016 3964041.59188396 18274.7945613320 NA 4209481.80876008 NA 5386622.95944755 16630931.6653533 22179226.8843140 21562411.5111493 16115273.8868491 23430097.0018339 16740003.0418244 22952011.8318606 20305010.7651559 23239810.3015226 19335760.9411806 23958457.8096539 23436187.8303330 22269867.4815302 17079192.0251328 21407972.4904346 17828523.6151525 18151808.7743680 20041477.6844601 24672146.8623844 19982821.1691113 23113226.5063631 16508389.9939278 18060426.3197668 15186344.5792384 26243487.8142361 17251593.1718572 19312748.1078079 19984867.0844056 NA 14271416.4054459 17133454.0540967 13732501.9525482 23131813.2345452 18733195.3601184 14252372.1372012 18443257.8041266 15526855.3120539 15585797.3361821 17397100.9370811 18498532.1805022 NA 21075293.6761270 3064460.54893895 5371767.57690354 NA 3239442.50245522 33373323.3586564 4404920.42893124 28612875.9633987 15259637.8386524 11822069.5332861 19206057.6354388 24249495.3196441 14300382.4908131 Marked_M DrShin02_ID013 DrShin02_cmb_ID013 M1 M000000_A123002-101_CONT_1228.8_EIQTMS_ 1102 301.04 Win008_C02 M000000_A123002-101_CONT_1228.8_EIQTMS_ FALSE 14852878.0164059 17543385.6310829 16907716.5946588 18051089.4163973 15700799.1835719 77897497.0178452 23925470.7040375 23752553.436961 28712408.0033701 20493859.8385381 17067290.6500140 34261731.5573599 25186384.9402495 22048343.4210968 22183777.1574781 35971984.4187147 25878000.4865681 25335299.3433752 NA 26048863.8266148 18167453.2137542 24894998.4787120 26198651.5918647 29780866.2212695 21776029.5594502 22894615.0078352 32811580.5887360 24520366.6432065 18447594.8006549 37978626.4682737 26514519.1162066 19833272.4170711 21019337.7298901 17328824.7920376 23741854.9273039 15204020.1349600 25586967.8373646 33739255.7229408 26686505.0634379 16163716.5654372 15693936.7019420 21343672.7816045 16402227.6217969 62099305.8104034 14181017.6504910 19043884.5485438 22525637.0282276 21065056.4401877 31254044.1425668 NA 17778484.3050765 13566414.1660446 26028493.3737883 10911970.6365248 18776584.3264599 9450205.5281731 9322780.46976115 51917536.1939453 15874649.3437697 18474407.6216315 20294668.2381767 24217138.9902864 37680647.9522584 22522278.7039156 24103762.8048742 32012162.5559946 23733236.0174966 25672223.5232228 26802028.5236161 30742683.8250387 27820585.6991519 30081625.3187411 28945990.5300230 27398825.7377491 24674319.4267239 39726561.828698 35835184.2134161 36352966.4629381 21581157.9347842 33056763.7974187 27717614.0142573 40092053.6631111 31960053.6201623 18302115.5979505 18810646.6866875 19000669.1128682 22129567.4736942 28982200.9879694 19363726.5009483 68997736.5086653 18088655.8125891 10712799.6945295 20757062.4569149 19817693.4701328 54376679.0963897 20841694.3387825 21255584.6238953 27931930.5789462 23867384.9358905 19905906.4650781 19465997.9154118 24923543.1628113 27579249.9786126 17461174.8015125 24756380.0516479 17335661.3288165 4231672.88119614 544869.595072506 4441145.2562109 4288029.76433865 5093826.90138236 4687754.74131571 13198660.9054449 18986134.4222359 15376330.9220251 13772570.0333921 14488104.5234173 18458151.4512798 18990350.1484239 23140237.8819200 25880910.3067689 20267579.2992565 23770916.0653464 16835403.5074899 29739101.0220192 23283559.4053119 28630505.5510014 21354528.1271569 22511063.1358173 26331789.9555168 26646141.5274452 26885962.5909282 28461749.8589933 15874025.9771247 29329593.0046794 26188505.6096906 38709884.7148043 26100757.8673826 17832312.6879225 22603009.8304589 14380383.8554965 17386743.0522726 24252968.6351703 16766780.3972232 29020009.8352146 28430246.2469696 23704820.6992443 20156963.6630894 16063160.4316913 17891450.5654327 18595232.3364810 18508727.8850689 19087639.8631309 18643145.4908782 3718440.06916511 3583925.13204499 4571735.30735096 4143405.3187472 3888074.46720367 3189108.71653639 23146751.0911794 16193495.4033448 14783260.4732570 20913470.4006887 27820142.4207664 18384236.0193877 unclassified DrShin02_ID014 DrShin02_cmb_ID014 U 1109.7 303.66 Win008_C03 FALSE 565437.765808102 233953.057116379 1094.92576595176 775370.502399144 589637.625617777 5408908.48068184 326800.170330948 1114584.72547610 206825.252172277 997394.080566525 466798.31455558 14113.0153756777 924152.425408581 586890.015578575 696111.859010736 28233.7635718943 1234557.31578080 1152258.43871698 8403.25397680874 104009.991136848 698094.704368558 453678.236718338 310307.476037971 11313.1833795470 262562.118176861 21596.0077117118 4215.3573588517 1981.13319528104 603537.360802394 556.772806071232 21096.7351966344 889376.628991245 1123642.01481042 15831.1433366153 128763.311108846 296327.322566576 578212.949118936 2465.02510287298 4221.78380790395 268493.891924605 254519.809504661 367288.20968189 828342.258491742 9805517.9768539 345954.759377705 182754.075464093 15827.7846718795 804234.617901025 970.03961477749 2645.04510631044 19176.3329154077 250333.057313423 780348.705143934 11797.2242287587 9395.8100720568 2207.09950770365 3902.45886798232 80129.6890702219 347646.260405446 491072.235412418 121073.376501332 10306.0359094418 1409.43392887760 1713.18070769674 722404.180062293 145038.731233954 928171.611654825 2606861.00965627 2509785.90096666 724394.455258326 3566.08846838745 320935.784426917 1886588.63278550 1804590.35367929 3976862.29211378 2926270.75610142 115058.150074266 7390.02322362281 15436.4471833125 1762978.83104167 1330315.33156158 210540.136739969 2089164.50014950 74401.7200783012 14628.8282665111 210516.824039779 61856.9667378176 49850.7991950771 26407.3105788706 27845589.7189579 252451.954704869 4968604.30971555 283925.129505122 427829.960698538 88891322.3523051 1786525.57297118 1147296.84296182 279156.698366496 97196.3900388984 253491.779438139 1208054.83030631 145698.058457024 209702.162697010 860732.15287744 30805.3732214307 30693.7538938498 43617.6813481333 31835.8988319844 11852.9492383521 18690.5933740424 10396.0918411731 11151.5649623928 578924.627984319 7904.61583204706 9179.57407311706 56.5681305095458 7146.79208754997 7406.30357711905 3389.62781485181 7205.2495378295 13726.4019443402 551377.391006297 18720.6001805404 2024.49951959773 4987.95895013194 53113.9125410261 957816.191958691 236604.035788721 319295.790570201 711940.594252884 1050914.42247646 756237.901331624 3843130.07830290 13133658.9337649 527399.915109825 654370.647652283 0.480085916229347 83584.6021319335 37326.6526874318 2435.82257181462 887.273224285474 812327.875862841 403288.150634192 3253048.82751341 7371.16486605325 73129.0454128075 200755.386965281 2430886.03412749 2951089.95348522 66348.2075647795 100435.044896705 200021.541096825 36158.7577312374 6570.47979098253 52063.6532922178 1825403.53818059 1536.40443517386 70160.693408874 193773.8444742 65212.273772167 1193.44889951613 412989.534073393 887.346616054976 96.2601168733217 23035.512605319 46026.4914014244 unclassified DrShin02_ID015 DrShin02_cmb_ID015 U 1115.8 305.75 Win009_C01 FALSE 9396321.14675464 11144525.0724682 7781015.05906875 9180452.58562644 17428874.2708726 23798782.0435448 11868148.4306355 7915128.83630254 7284674.15724341 8848692.84936897 12457372.8260494 5713842.49313668 18431886.5045932 15637148.5655641 20609915.6485800 7016394.61419437 18218284.5393978 17887122.0757830 NA 13573794.4548028 17142021.2415378 7693841.26719618 8241968.07072085 9602699.81176144 7845447.6256749 6493378.78828058 6971756.72096935 8975648.26614819 18135063.3674369 7208781.22482719 6428312.9109271 19267810.8911843 11228409.1939088 1103.25535943279 12269482.6778651 14050729.1910732 13724418.0746217 6096290.52006327 6154856.51420519 17518498.1011486 12669130.8796312 14904292.7273381 9643267.6817618 10431484.6962382 15592872.6517619 12855758.8291998 5159530.94983474 7174979.47366653 7197297.79240887 414337.545853541 7527399.15392295 16920451.7662102 13475990.2278917 2859056.29817265 5643.62312111835 5314107.33419809 2816073.21028432 7041039.28412174 12.6415301743244 11017496.5077683 8085125.92514273 3285996.83145883 3862204.24366205 6884570.6329227 32241456.4172588 10897920.4588758 11424956.5694320 7162007.41948802 8461979.13662753 11267822.4072306 12783002.852511 15829535.1312060 34745300.2343798 14935568.7741511 34829871.0657438 21637102.6369240 14460213.3233267 14174444.020231 11830639.9452382 26113688.1829601 43963226.2193374 13815156.5978599 27300564.5920686 7014520.75752972 6605207.97999944 9539240.94041243 7837856.52274973 7165079.40127227 10680200.2257985 47481937.7242995 10798203.4975111 20368620.9015245 16030184.5271165 13144017.3407770 44298406.4062252 34507295.5289425 25274336.8388048 29058958.4840769 17324991.4498106 24345659.7428264 14923138.51952 13722321.7208953 14932049.0505246 10873609.2454182 12648129.1009535 20169087.6577999 7931364.94977816 9448849.10914852 8611315.99328749 4716569.35813594 5362497.8005532 8784334.96655324 6118239.87911862 11463001.7433594 3208732.76168362 9109706.36439387 5885760.90428212 5370728.71544448 12347214.4314850 10941986.5071245 6676425.5757732 11322678.6832353 10650330.8868601 10280796.8930673 26051575.4337425 21093899.5145218 20106272.5915999 16233659.8530682 13604626.7795945 14237206.4927748 26038845.6042631 13819063.8079381 27645798.1150770 35181187.0209763 19624197.2488260 19488259.4267010 2323312.15294183 9175399.17308097 11995158.4305938 15750137.6086275 10051439.8150910 12208301.8857694 22193397.9626754 22758557.1050472 29417844.9512921 12344054.2908935 12110783.6704196 22703721.475023 21375161.8529732 9931950.27831401 17154986.5944651 16522126.404044 4777246.2719745 11871380.6242947 9350650.91272042 12996854.1542499 7073510.20241581 5554278.86490902 7249538.23987485 7060945.14169415 11933190.3968464 18368059.8471668 9786490.86541628 17181838.5914918 14500095.7785018 8893209.88458038 unclassified DrShin02_ID016 DrShin02_cmb_ID016 U 1123 308.28 Win009_C02 FALSE 3205357.56932192 27601083.8724052 862377.651266058 3766638.72163539 17905500.3960745 25007081.9990201 31677323.7347064 4067123.90672885 6188482.68278164 2573036.27476860 21973002.6983663 1512234.99205859 26352958.8710287 31464157.353168 28478536.9253547 1583988.10411878 23081202.6619443 27700794.0471136 177509.512556054 33436241.9955474 24838189.1992728 17958480.8331538 19165054.5716187 1170646.67914765 19460558.7906347 1580615.33789287 1202196.19848858 1267238.41467789 20244919.6231259 33165483.9048006 1086056.46787107 20615148.4654848 3086990.0286614 1150501.05208113 28146201.1262599 22846719.0822247 23628238.6849501 1457685.07050789 958275.73886458 23885071.6478966 32591905.6661658 23868583.1471684 9462605.3988032 12121863.578638 26913225.8251132 26424803.5564295 906548.032406973 6602183.86671881 764793.117921492 9643674.71741477 954337.892338074 11322467.2289366 14847083.0429000 1175650.16518298 892004.516369625 571212.680057742 688135.969775854 18529587.5128359 21262952.9532511 5089974.14937583 27848589.4103664 1426126.78943603 1084698.29769877 15098782.1196301 10348286.3943452 37040290.7643677 18855588.3512623 19648151.4258612 14476695.9321868 26597655.9754528 506027.607319561 33005371.8979853 41599621.9035787 51506180.0960916 41273596.5995146 50320485.8927566 38708933.0222561 1511453.44239216 264198.907098078 24086396.3338726 23588435.3582575 44981885.2893554 29155626.7789604 1031600.87775368 2059254.0799313 1351839.21426443 1079216.32981326 2417213.51520089 2017861.54570048 6597450.24174802 1213769.69508940 1164698.74811751 1279596.5168426 1432398.04412338 6335963.39388786 2295821.89896966 1937466.20009891 1810895.77465824 1433523.5219359 1555228.78530053 2309313.47705705 1356062.83709260 1823052.40688050 3033727.79904351 2556939.81145209 1586089.42996069 334596.599257502 305902.446953837 638448.644207859 330271.637074693 765086.10596888 742634.623037035 2149627.74106306 1450831.10860253 1317449.85842053 1882008.73112348 1373811.64999737 782645.226535278 826433.24679699 1126652.11081385 865252.090469426 1231140.9939658 1520849.92740569 1581798.13003602 1849153.13345123 1683547.1226167 2428751.26489836 1518816.95049029 1540717.23495442 2009858.71157563 2664904.96695281 2172470.84719816 3585939.47119739 2953123.26597968 2038499.33194079 2041388.29132421 385702.749387898 1226819.40858893 1456900.6369492 7383548.12094466 1400894.02057457 7756767.59384332 1737218.0935278 7289094.05242456 2937488.19340591 1189694.57422328 1126539.67044313 3991118.27343194 2123548.67599353 1153285.78847060 1282510.79613751 1303203.15830859 2492841.00054658 1710340.64953201 469580.813736478 1322915.83572780 771120.835499921 336452.683733472 2568943.2769489 362344.884127348 1773413.51797185 1309628.80639201 1546793.82714306 1231653.76836055 1942914.84195060 806942.153804353 Marked_M DrShin02_ID017 DrShin02_cmb_ID017 M1 M000000_A115001-101_MST_1150_EIGTMS_ 1128.7 310.3 Win009_C03 M000000_A115001-101_MST_1150_EIGTMS_ FALSE 11325371.9271181 3757854.51408436 11973834.8407815 13572205.5929911 6500189.14507502 33850010.5022311 5238402.55818108 13115371.7152424 13302517.4484016 12584184.7309127 5764218.75535881 12358.9614568547 9097664.31149202 6602433.53644048 8326185.94072233 911.579483720438 10956375.6672513 11266253.0115530 32388.5807371574 3289171.95947607 7567601.48050966 13142671.5115151 10722665.7256908 7240445.24880134 4887468.69093075 7708342.1859063 2965489.58418706 4474992.963767 6938224.44685054 5064691.3056574 9354.99789153052 8114152.79881493 14396103.2273413 11906.2298068081 3013333.23376196 5265296.59502811 12183011.7317957 10941238.7474088 11180.7708627365 5349084.81488656 3906103.31655951 5017155.33210168 10962263.3251746 71643788.4296349 4963232.33630325 3966525.13393083 24138.3066454250 11110231.7766506 8307563.66369171 9782592.65700679 6925046.351231 5260702.71069797 9395086.64336467 8897.02167880037 63340.0675801844 4953956.6807947 4677154.88859731 2663118.04358217 6113731.75990206 12928297.4925727 2500946.35488981 12370.3274481123 7163.3630565648 8300169.23658808 7293676.32985665 3182136.44081181 12957469.3357982 26011652.1445675 24598083.9205656 13916030.1014494 2907266.29084165 4012549.94117479 12292659.4402264 16306665.6084728 21788165.5705054 31952069.0388039 2972106.56947617 13573221.9907156 2971635.97818437 21379410.1349895 14589207.5404626 3917411.85770035 17917911.3603419 1204640.36412620 17892.6725464359 2971994.36129511 1514510.51662939 56100.6868817255 6409813.72837955 152324718.828727 2401173.70243269 34293273.1602373 2588479.34247525 3532675.12947045 170612429.833521 10552243.3043224 7093003.76806387 5928220.58425487 2733216.61975582 4949002.86208934 13584841.25217 2012416.44890334 3091933.57579019 6991243.09036311 6438.20003172836 17704249.7894696 798489.962623025 42465.7563972905 NA 443879.974450704 324.889643195157 2514836.48086458 8231499.8270091 6661990.86053358 3064.08980741256 6681985.42953301 5005128.09242404 489859.372311226 10709500.5988223 2405204.82453667 1011872.14123895 9608013.79439864 2545955.60782266 8769069.97578336 34157114.3029492 16184153.0374202 6422902.51476523 3150910.56661782 3091936.14623324 5490677.04621452 7355174.91968534 5279045.42138147 19624935.445006 65355353.6868845 4233266.24423511 4481944.87382099 795622.863448563 1584975.43463212 8605030.82911138 21432332.7328688 21837.9982912468 11904137.0743157 3913701.28664912 23728150.255184 15554355.8107408 1813391.57042102 2332761.45251844 16602746.670296 24431104.5666952 1312217.20683404 2745837.69539194 2321508.86056499 20110.6811763025 14526522.1919217 732441.807698275 14418380.7521533 38529.4103323924 1032645.46118334 36408943.9385586 1070341.91907269 81515.807209719 4277341.89881105 5847317.24494358 14485890.0072086 9489.47765752667 1005195.37295178 unclassified DrShin02_ID018 DrShin02_cmb_ID018 U 1139.3 313.99 Win010_C01 FALSE 1799939.58279743 877548.06059975 38332.0478051591 2879520.80143177 1583633.14316501 9270367.03422297 1429824.71761001 2879189.50379101 3056289.26518408 2091217.98794817 1405361.93581355 83602.6688132022 2757738.24521646 1932297.99459218 2123534.60318677 127140.187987859 2871308.92405493 3125128.74674838 27244.7687463037 1025833.49339601 1598008.10080791 3646191.69007701 2646563.06268519 97754.4685877394 1939340.13656902 139187.501239184 128138.862855147 90013.2154824075 2469612.53006265 3170831.52339391 68130.02996954 1834151.88520954 2396111.28341537 69463.2486958939 824808.840497684 1419156.14779049 2519082.45383448 144930.999563963 81377.0058210095 1463943.89612997 930747.438240092 872276.360023794 1471601.87741253 12637881.4190617 1391599.08743046 803687.877076202 56778.6522970986 1951245.98087786 2280686.44390111 19616.0169374102 79212.2397262424 1632579.09755268 1678645.40838484 47781.7509840841 88590.652981692 26735.1596468007 77495.9224854434 853729.716574023 961184.283572993 2341071.76280044 569697.18760677 174360.161924792 63302.1430599624 3633330.47695979 1520204.02185197 858202.670174062 2141663.40577654 3877787.83328397 4276298.85910653 3202175.93228837 385221.530373499 1058771.61054921 2328349.87721322 1406232.89143801 2933891.63212784 4004350.14708639 916428.77535557 114807.325008106 604573.242664793 4447327.48786698 3526473.62975762 1218653.0350497 3915881.18801596 7582355.28013761 7269181.35383384 10965662.9844506 9862472.52054527 7574408.89655778 7295229.92768965 237261975.383698 14448330.4474099 43342007.3363381 16151525.9317562 16028362.4062265 319540000.352684 41177794.8963887 34294601.8910946 35222345.0409577 16842983.6129739 25544936.3038075 22514956.9200628 10946129.3383655 12004573.5980794 14350005.7450307 8568903.48193721 12856048.9903550 2644323.93701773 587706.098876891 1572957.78926087 2273492.11748414 1880159.20872948 1697105.86399628 7683307.14226113 4854079.15554707 1878371.90156234 9929345.76198972 2917445.25395795 4132429.03810419 3504021.83792866 3041014.43609379 6463860.58695816 11999974.3194648 3048343.33603085 6447777.34449571 20683441.5348033 7431358.6611199 26088120.3601098 14228735.0964753 16386013.6613148 22939634.0085531 47516031.9835534 29370604.3115457 54539588.1793901 65870736.9600709 26058938.5502833 28235428.9400842 1207096.76412729 8194398.95589445 6448453.98663099 17592973.1386130 3054658.56937796 9974993.78045696 17833636.4131562 21418515.9443017 9841318.81637763 11412706.1218109 11920216.6770315 28130649.4119648 26513053.63771 10405414.0234699 15709782.4738022 12889891.8831066 11908218.6754494 14113807.6404664 3589204.29120221 12507732.4813654 4763435.96938455 3428855.94444684 10881533.9898548 4268485.35170569 5644574.89997389 10809610.9135938 13399840.4037318 9744012.82187907 9224910.50242095 4834664.60507759 Marked DrShin02_ID019 DrShin02_cmb_ID019 I Valine, DL- (2TMS) 1154 319.13 Win011_C01 Valine, DL- (2TMS) TRUE 4702548.08357807 268419.863884370 6178346.21520201 8061059.26831472 1282586.60570444 1744995.86574933 622659.847466082 7624905.03604077 7166223.44964102 8214519.83011646 993801.687371152 7229050.79453155 1479352.83675762 502428.459758959 578984.586285733 6893735.01684216 838775.014504036 1176142.78833058 5566.5658350314 285503.158569717 656487.927602635 2511099.46172864 1887853.84864225 4411655.19168657 349402.382018331 8583238.03246457 3565214.50248497 6225462.65254171 960678.312428489 772276.837242318 5180604.94681956 771851.904945687 5422894.55005949 4706240.48422499 235481.795444281 240098.717010855 1600857.43755148 3642786.90879021 3353486.64475190 161030.821058621 452010.411551193 971281.684331636 3642826.63223146 2526316.74414861 494831.435158521 310288.540707446 3377083.09424820 7222329.94412912 4050483.43746745 NA 6127997.43299554 1996475.43804719 4452161.21052464 6744185.217397 2960463.01473754 1421087.13254835 1812020.85907436 1472222.54972595 1166652.86666869 7227051.28119641 366158.073215263 5693148.18892228 5291351.64769564 4270026.83643196 2074080.39361165 370187.100743207 2668742.76381108 2536391.02058003 3737134.13025115 2014622.98671085 2512.53110437289 321237.053819973 176351.340530618 283402.492992071 894646.752249013 403341.239898835 348083.517593739 3480463.73424284 295203.408744283 4663093.1834713 4752094.50110568 498856.891952898 1890021.85962401 2946120.61864561 140.252019714382 2121162.93379484 5686778.60106571 1509998.31209956 1540517.31638588 1498131.97840167 1855916.56446523 1654514.37360092 2065433.73394811 2147869.80589045 1869653.01825660 2977239.97160336 2618806.41459445 3898011.62337446 2669853.58800810 2253243.04790817 4963326.65691642 4829684.44990817 4687116.47254681 4157961.24960777 2500159.49798974 2603142.50924488 1898261.18983558 8225303.19158066 716255.958622618 3715783.15635827 1141038.85549746 1475564.67315481 3660553.59726944 2879677.0403346 2688163.97869592 2322782.46868817 1973807.97110345 4573875.88962644 291326.472515642 365.941398907384 5829450.09025154 2400446.61752418 1026577.99611481 1457383.43275082 741177.286135663 556845.460690867 2140823.22066788 2566612.9682647 2815349.38799897 3993384.17073943 2044097.03733086 3001912.76396597 1686397.17002001 1271938.43459676 3620776.23093567 3214041.17222476 104017.227738950 6303692.60795502 1219305.35448434 1787895.40912048 800547.135001574 1559337.31383550 3123747.63178598 1061535.30252181 1016558.48007884 3436417.33085767 93035.8729812669 977455.242649704 1533111.70551813 3127484.23169742 2729411.40939314 1915463.95740763 841181.62566595 591256.145382638 1052272.99993193 355011.800780423 217507.9566934 773706.658486996 67398.7190461954 471328.054102253 299943.328219578 1045133.27639579 1070635.81618172 333811.889751446 921627.709393117 55995.572746398 unclassified DrShin02_ID020 DrShin02_cmb_ID020 U 1156.6 320.03 Win011_C02 FALSE 4219569.40283976 4052895.47301574 5658757.78174883 6025692.61484434 5710158.67751862 89105373.3837691 6516872.17166544 6795351.57671142 7376806.45514075 6275237.53010818 5616824.16678225 2468374.29736558 9483352.3124713 6785793.27951811 11082658.3107392 4085048.82218986 9867556.14506411 11951939.5600237 118.237420202393 7432995.09264462 7098129.76149096 6704028.43623482 5662774.05524875 1429952.04113360 3931367.97378739 5968540.97911632 1019799.77460624 1964294.61786075 8801588.6856197 5325504.74128108 2053679.61305948 8158233.86866592 6435428.12152408 796617.395002798 5519929.73462617 7708480.02969969 7422939.91481031 1126923.67311109 836136.849921298 7893940.7130078 5570284.17521649 5360452.27904870 4569272.96304131 89403568.258861 5165033.28547572 4397162.47932622 793231.257358698 6101076.94302694 6965137.03703174 111020.551990212 1655324.14044831 6909282.75650131 9066302.30173163 2603160.62008994 1647024.24285060 376242.964767852 2463729.04696035 22400695.0605996 3660970.67391205 6595809.05873065 3652166.00210797 1784486.9335073 1492949.42844251 4703812.63718824 11600567.1453755 6525866.48639438 6425891.69290575 9857438.67784134 9485683.71903887 8294825.34580197 6220752.20555439 8288667.24751253 15244577.8748493 12914701.6266922 15559103.2091569 16020590.0392929 10241567.7710976 1788958.65338154 7515911.4774928 16721043.1864236 14672138.6227230 9408631.73825223 14855317.3519705 2663924.33843373 4225609.26760134 3761187.03534366 4078376.08436542 5912901.95318903 7810060.2227323 118262763.252852 3785910.10470015 7756300.15131854 5399008.93987887 5282972.45853811 2877705.78119564 11970019.7755582 9998991.01349704 12503722.8095956 5722901.15759539 7294305.85971627 8430598.06903697 7340567.16844733 8643811.3114769 88449.2036122663 1106618.49281201 10730071.5269131 1021337.11216451 300155.318820822 143060.509911081 663860.163302231 291674.352131850 590878.374952105 3500621.78267798 1007857.96804424 3972572.50394906 4326801.62529697 5341920.94358707 2586608.96309144 7673285.2044024 6014652.96295571 3465547.85600902 6271529.44996168 7816466.19052715 7005509.39529431 15438640.4882200 9675311.87680704 11497757.7366337 7854520.20352209 6463165.10428469 8138611.34301442 13723676.9408086 7587339.59718592 15072423.0166984 15208177.6033369 8907426.7900057 9391065.35088413 3657058.03618216 4927093.15669083 7111477.79737187 10158650.0800633 4205159.89654081 5640505.77167882 9117865.57469153 9367492.20905494 17885133.3645768 7138391.54055134 7140422.9589189 10886860.0031322 9076357.91933669 3707817.53646626 6219428.06046911 7470552.44983103 6858531.34031776 8833418.04745677 1174531.22776714 2159295.59641550 1126812.7791933 614283.922884428 271623.211087623 1051459.16534855 11250271.5105954 7406016.4484871 4441176.55257823 9394507.72659004 10150331.0984350 3741601.8053035 Marked_M DrShin02_ID021 DrShin02_cmb_ID021 M2 PR_MST_N-containing_1170.7 1170.7 324.88 Win012_C01 PR_MST_N-containing_1170.7 FALSE 21688910.9521227 18636128.5119536 33750767.3520151 29434279.0578669 20809576.0171518 168453502.273566 28018044.7038206 33058588.0450873 34782951.2572460 31196832.6439663 21410640.5650167 37181002.5350555 31037017.3770976 25152397.9796715 32419917.3420098 40802058.2730632 33389083.8279119 33316677.2080776 46366.8884992351 25588624.5987986 26929634.7707331 36140275.7524181 31721931.0785861 30684543.8543342 21430636.6828774 32306623.6915225 34985082.7317352 32067854.433746 25483889.8408982 29010447.4914759 35547653.9594605 25648807.2391985 28868666.4137574 26181202.7936487 25579155.2160478 18657175.5029695 21902837.6977828 29804845.8381426 25507696.9445055 17408873.84277 16714891.9808052 15383552.9993205 13633851.2081635 122195555.32788 9905270.07255968 16425722.413192 22587269.1767106 21451929.5546802 23935043.317392 344122.938229986 22676549.5602803 15655162.1697631 20060130.1620602 17234142.8569713 13604806.0374620 15890384.3316464 12542584.7592960 52052571.4139418 11947201.9108232 20327702.2146038 14540228.851883 10705277.9579387 25535865.4854458 20226627.4098601 17759566.0238692 19071439.5960998 18203180.3705549 26612340.9457925 27037180.9141355 23364987.8304179 31667060.2394642 30635597.5883713 34493632.8453388 32683782.0220332 37993982.531841 49324655.5178324 33591062.9335968 47211183.7819666 39761183.226641 44068561.7985913 36534632.2675341 33730365.9303116 39653695.5630831 37204334.9029216 36091219.5166909 38493324.0029972 41744462.3216848 33436870.5443821 38629059.7821057 274080814.992543 39080141.521254 44436345.9646404 39767394.1846107 42853781.1210041 209639492.260026 50933234.7493384 52475793.0940136 51365384.7116484 47905038.7983334 50793395.5518361 47737054.2187091 47321547.4823551 43608531.0686844 39742603.7449594 55537586.8130529 46980794.6019322 12027482.7692307 157310650.605348 10986360.2606240 12051563.7343543 13189756.8117165 14111938.5157453 33412140.9750717 42214141.6203602 30357300.9442533 32593030.0232424 32393415.9927595 35415121.7826797 39377299.86544 42241750.2291938 34512782.5208381 38438532.6353349 39221227.674081 12093861.3520687 54349856.4892993 47719212.0486811 60668701.5833904 44070786.7147817 48238627.6372016 52702549.5390643 73578146.7207387 65445140.9837573 71713404.9647201 60890242.7706761 54733209.59923 52424892.6060865 36855901.8037631 31876056.3249164 39805223.3821577 48558183.8329289 24483926.6254153 26459801.351109 41177904.9528536 32561225.3654304 36482393.1224078 37098015.6052460 32004499.9400975 43276221.7161976 34640805.3549031 34492168.519343 39134490.7452833 42843771.5110679 30105072.839486 30088878.5027701 12796874.0470501 14420049.9218207 11298406.9087581 10977318.3255907 100571.867320132 11637612.8065954 37466239.8002020 29696270.8594433 29201217.6939491 33846274.5502591 35084630.0142576 31344204.5760167 Marked_M DrShin02_ID022 DrShin02_cmb_ID022 M2 PR_MST_N-containing_1184.8 1184.8 329.76 Win013_C01 PR_MST_N-containing_1184.8 FALSE 6069605.26739412 4883965.94922623 6381045.99756707 5613629.23183123 7978749.13754439 8656749.98165352 5217024.77439512 5021780.93145065 4560165.12606143 5590816.50920302 5682876.44269792 4071780.80688613 8454632.61496487 6963465.98226775 9260537.33192717 5480389.47875375 8403001.98058072 8888760.20624179 7986.2066307518 5542374.34117272 7241239.15123138 4995510.63166199 4509050.92697288 4731119.57221662 3546095.84512087 4934583.45458399 3815318.3752164 4633431.89903832 8335534.1447932 3375123.48313776 4747677.21040347 8281194.70131739 7062263.19740378 572.390021751396 4890859.69677727 6508965.68413936 7577393.2104081 4629310.97196881 4302902.41083601 8429024.46211512 5483181.10329933 6399508.58902448 5986016.45608133 8024322.42224032 7390537.49286452 5819690.32018957 3834844.12152803 4110147.49295402 4358829.8493678 552.254304613406 4966503.51742867 8377802.7080353 6490919.75655986 3903932.85980109 2718598.17489308 4568841.15467099 2516185.04621559 2013758.98844142 5087306.22209303 6183207.61548845 3400478.0584706 1614950.06985911 3315639.97419832 4810810.28712619 14217962.6584001 4374501.32908233 6914401.81806928 3615.82638486939 2755.88474332529 6935294.66780086 4556513.37619847 5899871.5969271 14131103.5253063 1321.83524687945 16213674.7641751 11206162.0208237 5347185.5549712 8118395.8105533 4432521.23298334 13210787.3033416 21448714.7962967 5166623.31603972 12980733.0018798 1625308.00308138 4818417.31032776 3480656.97419977 2519229.40022652 5351672.0982101 6944138.21758509 29067871.1859846 3176185.76341965 15459722.5080248 5122750.80842885 3909183.68981125 25547033.4274207 13172473.0159164 9709040.74899124 11441187.1958944 5413673.10467504 9260319.65562091 7864111.40692691 4057771.26866606 4174716.03556012 4466981.97293212 7441687.1827192 10975063.7305858 3088606.42268576 4315212.92012220 174.485661435895 1667908.12736095 237.59944477927 6693241.78758201 3196120.88910086 6796870.53967571 3205131.93946725 5893648.47466564 3808672.33175831 1501980.22414247 6205364.29358722 5208038.54925559 2476610.77496507 6754308.12946145 4175624.02564738 5421416.83052292 10702343.6842626 12366523.4786137 5679421.52286559 5628020.27912795 3008998.29892434 4236298.56978037 7136883.11663368 4384128.67636429 12399798.8919261 25516259.0733660 5999805.27210762 6386196.71774205 999301.203848743 3245419.31722383 6865729.92679199 10512271.5427405 5429374.0952078 7157601.72512168 6871816.92694803 12398046.2259001 16225631.5736513 4203387.70411292 4254592.23484393 10458401.8203011 12939642.0297652 3027841.60421524 5785388.69449227 4685818.72578762 5032113.28380175 7606744.11939953 3064529.46211291 9402508.39431333 5410972.40249105 2622950.80013203 362392.073323821 2955175.59622487 7488755.30944939 6689657.02728574 30772.1128787419 9982127.18545926 8201680.98179356 2812473.14984311 Marked DrShin02_ID023 DrShin02_cmb_ID023 I Phosphoric acid (3TMS) 1202.5 335.86 Win014_C01 Phosphoric acid (3TMS) TRUE 230092100.314336 153437771.253284 164154910.238607 193810005.491569 167877268.321410 108377339.660373 169110305.743878 166555842.662252 165016482.732319 167540531.179726 183669771.848852 207723823.027694 199389549.672873 157715271.531690 196733311.084218 188816278.584351 212036188.086871 131637839.611981 599.095577789013 178811256.763527 172440350.462141 148756848.226468 205103269.566668 NA 240426113.956105 232017714.636327 218383616.356098 258332923.395278 208157935.538496 220721359.567795 187753544.982026 192433923.130147 164065165.671003 74854084.9678786 170510092.136145 132843568.731914 259454064.247575 130584741.034132 191887976.687990 199625754.376261 168116208.856651 170343412.727834 193444252.62144 74783188.0800287 158774360.639605 148790569.068328 107505536.507203 160672585.712762 130167501.436468 NA 187522364.961952 186541878.899569 176593865.449055 152572359.781920 86424692.456406 167915554.903820 71115312.1111621 68616769.3539505 170772271.906071 196636067.713150 169388134.151639 103822543.063311 133703951.695303 199629325.14468 242223046.086434 150748919.674876 258238740.697375 153951215.795496 178239278.220697 198352353.125583 166145443.243146 135349953.819125 181468054.468161 196235475.370789 208638285.484836 177114296.688598 169567552.254349 220340868.559484 176339832.289105 214888109.098029 155731817.074961 188659869.186055 225420522.658184 210465307.176668 64787546.7813742 177033950.548832 83340881.4694534 81596729.3792271 202065831.287938 149741005.146368 150440074.504289 185770335.322591 159238779.780603 185061821.094669 139992858.902998 224554163.340869 174438092.946631 159032480.365824 185299410.801998 194194779.382214 137794583.473264 179754644.876406 209588808.772639 169687264.089581 266847200.652429 266553014.149518 113916546.852045 NA 163595294.509634 120361904.893059 129428168.763333 147990782.749458 230828622.49212 112628809.754144 84458881.075553 86171030.1169537 95970372.7260072 146671598.074333 212744998.649543 201817542.258996 103339949.456454 90315975.5713232 301683054.680633 212334717.92969 326654043.269512 196996344.650322 259479491.253205 276866081.976099 259809056.393319 144384342.510474 253249921.406909 158092868.598430 238282962.415962 337941033.291126 199675198.888246 212846459.053538 186333821.718251 164608224.986046 218366626.695986 225665530.65326 195852476.258595 213633409.833827 202329179.544163 252661295.927474 240924223.842553 134747170.331365 170139959.873208 264088243.514901 271172477.914854 136987738.975097 181724789.659071 136648845.828405 55842123.3798677 52467264.6219559 139692577.393592 96074015.5105591 191318885.366660 114854761.944182 NA 117767735.753786 144214718.330789 116688421.734858 247064666.585921 163875715.938513 236437492.480035 154973728.311947 unclassified DrShin02_ID024 DrShin02_cmb_ID024 U 1215.9 340.11 Win015_C01 FALSE 1831276.3658407 1311953.42995569 2133835.24645871 1914691.67008598 1793506.19049368 5334946.13480593 1550376.08710325 2079383.49405795 1738521.74317753 1922650.98393209 1740484.79971672 1897781.94757059 2725876.24825058 2054726.84092222 2685413.08948048 2416019.0241671 2757666.75270106 2542452.04862289 46460.4154064661 1273449.68381525 2311242.39238279 1955515.41462022 1802208.47414026 2126782.64565159 1160097.11098717 2313083.24625075 1955017.92038244 1925623.31660726 2537125.46194226 1499730.34865269 1955450.91510150 2217633.07307843 2302899.31143845 4777.00244016434 1203102.88305478 1394167.19800262 2131113.61444187 2289402.58501982 1794225.90675362 1888046.15447718 1421519.17782417 1757354.86311123 1704325.24947274 6073540.30139485 1665147.49644598 1398345.44162922 1589462.41736935 1393110.22307967 1590927.86529341 11701.2322019998 1770165.67614045 1985429.14686106 1854776.86210896 1678913.97093676 3203.03914987065 1499824.50670859 963956.138781338 693326.361511957 1383377.69929013 2000856.78817839 941599.452793145 836061.878614113 1688446.30286216 1719734.00845606 3534053.48460635 1116601.18909525 2073397.94984406 2852724.91077753 2807883.01845187 2189907.84891063 1288942.56654705 2084232.26826525 4500923.94073696 3850778.37379653 5414669.58684183 4316830.54388897 1656462.72181292 3778785.43475782 1254858.50236255 4399675.68616546 5189260.63098372 1502765.65346703 4387835.18941525 14799028.5296385 9301096.7659558 17963851.1627428 15506975.8369586 11283249.7112295 12399747.0005874 135088408.252126 27014919.2498577 55692381.2621354 28525134.8499156 26303208.2751301 151371979.990093 64948265.6055491 51602405.6767791 52030734.5008131 28800826.4371533 44911962.0157714 27565520.6811983 17967608.4107397 18579234.0823284 17065655.0252010 14477871.3735811 17451176.8888609 7227885.04295445 181500622.592094 2378267.51005092 6770153.47071087 3065571.28156772 5079280.43468239 5430458.04884914 8635701.07864455 5045436.79943202 13393046.3918204 4863477.91719838 7984814.13780867 5202725.10792123 6318104.37634557 10664366.6858066 15599949.3468063 6393352.20832778 10222411.3212917 20979863.9566528 11970344.2858896 35462902.8653033 23514887.6370772 29193552.8835293 33068693.6291045 67037702.618514 42768349.9351049 60139743.7079816 76698552.7984412 42335990.6047244 44294972.2741791 1263344.68155360 14114025.1612493 10116116.0820719 14967323.8214234 6543312.59474354 12402701.3860713 27608808.1711503 25848710.373844 15681729.1221124 17498197.2376178 17637600.3425859 32993398.200741 34085874.3305682 18848002.5830670 26743665.7911509 20168129.2116767 12574656.3949446 13845284.5992779 10405427.3837968 18446851.1265389 9755678.6615964 9257198.32167435 338548.511738633 10778966.6790041 10482352.0612590 16119556.4553687 14426751.1087052 12724510.3373428 12891399.4921126 8615319.21255599 Marked DrShin02_ID025 DrShin02_cmb_ID025 I Isoleucine (2TMS) 1227.4 343.67 Win016_C01 Isoleucine (2TMS) TRUE 4335293.11862905 3121274.21503927 5968909.26161881 7018500.33485417 4313916.62590638 12093348.6186522 3586794.59157506 5678203.52130856 5632209.60694336 6269408.4299127 5072827.02254664 8843051.1393631 6070984.72086414 4415204.13956272 5917205.19206686 10491437.8159209 3843754.11282603 5015939.74704341 1475.34424199048 5377206.24166111 3681515.21425535 4405024.62010331 5411199.92730545 6233609.01009232 4856766.05253565 8790072.664095 7895994.0037418 9837902.61370133 6122048.01240784 7574867.31902835 6572305.94629399 4218721.31472846 5468896.8019307 5884788.9987657 2897965.78171049 2702590.29699021 6557068.51734392 6831205.81215815 7789197.16171822 5141911.78374354 4563220.45145502 4983720.95955904 2680709.56989605 2156382.3095301 3919303.71078294 2987712.60351169 4342356.73359477 3239617.71823948 6579330.80964539 2.14071614856173 5639994.6402091 6256722.23998433 3201363.16707611 7819847.30062368 3330232.75430953 2839242.42510641 2379817.13704310 2525911.07330276 1114117.41243806 6282478.58577995 2985933.50069086 6326603.3457408 7494256.70911474 7147237.60374578 5440558.07268112 2963046.32374688 4057018.19870107 1397923.95280995 1443143.60953164 6396083.6748549 3405145.23173546 5941696.19614959 3516496.31475167 1321447.41925398 5512120.69025651 5529751.17257279 6077006.36298359 7691341.69288475 3196302.09016718 7743810.65728233 8022754.11377363 2665530.20462758 5605663.54969056 2675652.53167099 1515300.21012330 2085666.86420116 3362752.12670506 3130848.48692879 3841226.2302212 10319344.3959781 2564606.76365932 2745366.11408127 3098182.55257223 2824199.12628860 3753195.27280354 4193383.38272421 3940551.76643026 4844868.61174266 3352015.69613425 2782387.21825781 4389322.37110308 4380858.56154574 3601737.32436897 2448450.59817828 4482232.53728262 4192759.95349672 1446736.60829789 2075624.78794882 895874.617841117 1642344.59463889 1154571.87454568 1962761.54847426 2376729.37433509 6176683.48716455 3165406.9471241 1961907.33090836 3255485.31823436 2964955.81401100 3020811.3309245 2412559.44892866 1392573.35127775 1798741.67041146 2328353.14131553 2861942.76332908 3118093.13444705 2815299.89944368 2306090.71427139 3202801.89237209 2999091.04379211 3519524.01715236 3802193.513381 3491368.5968522 3191070.53554682 2531492.12286564 3129764.56791439 2882297.72270667 5807712.51077772 3845972.32845575 2344314.27626772 3058058.37115184 2090962.40850237 2385735.17500183 2094767.38360492 1995920.14814491 3499869.81066541 3789853.79246439 2787706.6618587 1868599.03670718 1733116.10988841 2353139.36478152 3655000.72726078 2904252.58073241 1880824.76007392 1765166.58794194 965467.187606017 291081.129817843 513854.625915746 399786.573325152 150227.508933389 347225.936653008 2140886.02448911 1251580.41406752 293023.539362417 1863159.99183376 2337108.09727064 2614192.71207119 Marked DrShin02_ID028 DrShin02_cmb_ID028 I Succinic acid (2TMS) 1246.2 349.58 Win018_C02 Succinic acid (2TMS) TRUE 123088513.752645 105021458.891930 213454706.101734 238850677.546228 106009696.646423 1851874792.62714 200691677.571935 416622092.899431 338964984.379734 276478885.773007 185572358.199803 506460776.650803 237824815.657225 204132732.066744 236108370.757852 683361421.750298 301990784.186956 309881829.332592 161820375.056186 187642523.374693 149217328.49234 308750883.468746 284847709.511046 336821044.562265 258369119.830839 484638899.052868 433331537.237466 422390147.74368 277320180.378137 399599252.179083 367732185.153843 150641578.06638 251033707.859984 537321287.34169 125489946.387018 221628278.911396 291633479.850698 478542398.146096 487364855.053333 230151486.741485 174664282.869403 131823746.292850 163929214.954374 992633857.02785 102707092.984726 100987859.428023 246378304.120718 297053589.052815 364026892.649418 6186.23838451322 227803598.528641 181395367.094424 268410941.13565 211271562.676620 152654681.419017 112282063.543144 137123084.672824 448616548.48011 129026891.609497 183262880.084486 126468202.908614 343444508.926444 407424046.817607 350885818.14583 178426147.803146 195709683.552532 264229058.611847 55560.623214836 156731146.58935 385947513.016588 184610474.193090 207906760.929378 238550309.112999 125525768.856090 280666294.515466 382129769.768057 286977685.476523 281452224.392425 204267042.875579 229576588.756620 150031650.50482 242032460.531167 263714251.510434 43915031.9374904 44052492.5486436 72864370.9147723 59103813.653089 19783300.5282216 126343172.654908 753410215.521739 62893412.9884972 76746476.7015003 77666635.7215887 59139256.5901149 588264112.926822 108277225.655026 132168306.126305 141390039.801344 92457820.2469774 111265152.629040 147797505.610240 155214057.378071 116834989.067807 114060099.178507 157539891.561656 87613994.416967 9413337.08723469 7002691.29396737 12434369.7081554 9374684.70812407 32598.1502167600 21649942.2607357 101564860.574792 110927900.952844 95009549.0218717 73061070.0195539 117544878.625123 69793358.4020124 132937797.400495 104996410.724923 85659945.5063925 75456228.2681665 157913480.752036 109695920.065053 187546019.250636 128756276.454401 127518355.323928 108769922.841017 119087512.020178 144359589.340571 110864095.555597 80587907.3006475 136019492.467736 116428988.198166 144766046.015589 131320079.66457 211997387.071525 103412498.298207 20498072.3696122 123541862.808725 157148135.429017 122897612.739675 79474143.9454636 105800789.644115 175398967.348657 128301202.847750 124109031.814867 131555864.613402 96055803.9178475 49106219.8779214 55755734.7594574 47732032.1966104 78829073.1165773 101513902.998791 7298162.57940568 8472548.10552511 2774758.77650175 4643850.58423135 194862.24117406 6800489.48856767 110738995.742678 52819532.0584556 31519824.9286537 108738047.983917 18473223.9672086 56640304.6723168 Marked DrShin02_ID029 DrShin02_cmb_ID029 I Glyceric acid, DL- (3TMS) 1257.1 353.03 Win019_C01 Glyceric acid, DL- (3TMS) TRUE 399173557.019968 329024545.395058 494447466.054728 636094333.784076 349171110.487062 657103619.291268 341349984.880616 628528668.238462 609676354.911623 599573947.113133 516694717.99419 515597777.306023 383106484.219393 332034267.246445 408031113.691140 607688911.212232 418454062.5441 395136726.215496 462088204.682904 321533227.256406 293669467.882193 467822023.65415 327854102.513569 245054699.933853 389211629.472644 663968214.36056 561262272.346345 577662343.346238 476255148.255607 643561699.91905 710997870.073164 379766970.103785 615321032.877197 789423877.250954 260360975.838176 353967214.453371 479750539.025401 449638535.390107 679124944.090119 500966226.607677 445740394.752268 408343828.420117 483891739.796313 201483803.87222 409946111.877652 310701934.566128 448305172.331698 570093689.25796 335077104.474909 1106.93154648514 387354036.903774 516911795.68684 459649946.73771 635115064.333027 577801660.304352 456392117.658613 230438160.006992 152411390.759658 528671310.369297 410101555.118676 279910447.127532 343267296.681584 651775914.285768 674442440.83609 456235348.160205 352965141.248862 577989162.487176 189.900464156057 302.199909438516 672433489.420301 259043355.992903 195124875.925979 287846816.244297 312780666.375246 505792725.407454 265591232.499386 329595608.997777 417904000.692379 252437746.961082 359837826.266802 451189160.28737 257273807.105864 349285242.713537 4080738.4200672 7532223.74854592 12049897.7751894 9989444.26274975 8627445.01009091 7262338.38897105 15375755.1513473 8686009.37862688 11547011.4601286 7080324.11614879 5332465.13634897 7497685.51009892 12443106.5288929 10523165.2292431 9690200.14662617 8926218.186545 6905653.44902004 34965155.7789539 10116240.1340022 9608754.12367194 4006041.64426741 18630951.1763716 18024458.4457294 8780036.72153902 218662206.937178 9521889.21511303 5560546.42566719 12844798.1703811 14279721.2802239 15174617.3575651 8881510.7969016 6034356.74527008 15813646.8744863 7863229.84535036 9707851.5459 13096224.2197349 10062049.4834691 10348217.5806263 15645427.9516582 11049943.0727628 19070714.0197006 24397082.9645974 29680253.7256440 12208531.8379123 17580108.6433364 18930035.6399779 13728715.1285051 9001552.75056536 12099437.2450990 15803343.6480222 23539793.4472454 17101705.6045744 14449712.9056862 7361466.56501578 20676830.5448245 18523125.7743139 16025574.6136622 30857105.6313645 23526802.8500253 10019536.9741706 17920240.5307925 20320421.6713634 23442988.4445056 11649285.1453998 10606575.0437409 20632973.747186 6216329.74792578 4418028.84097704 6087762.84718929 6342075.78068658 5318700.65634535 3230344.84860761 8347127.49961683 4956833.01513559 5621643.02725775 593532.259876958 2998975.70761490 11502941.4903607 9930154.37758948 2532493.45546136 14340718.2647785 13264549.0104174 6225267.02148998 Marked_M DrShin02_ID030 DrShin02_cmb_ID030 M1 M000000_A136002-101_MST_1337.3_EIQTMS_ 1270.8 357.31 Win020_C01 M000000_A136002-101_MST_1337.3_EIQTMS_ FALSE 9970745.97933762 17942080.1391639 17244941.5150282 13850207.1071103 23834838.4225812 128715718.694421 23801290.0958242 14434211.8500527 8439967.03729934 14067276.7046677 19697560.8578908 12383216.9586126 35004180.9076316 27929787.9142044 47986649.232081 11700085.4762156 33553288.2314777 34658606.1584606 8066761.38539666 26025256.8554323 27354694.4277954 13308252.6913742 11930965.8348209 16729510.3059641 8903206.14570911 14039050.4009975 12592145.8798543 14660395.2559694 40975508.0563268 8591536.33751826 9403487.6117083 26817558.9057096 15321239.4104445 4742711.25804261 18607635.0457345 21230517.9982591 13720512.7611429 10553102.6736194 9595851.27235582 28395401.9638958 19901938.7812551 18005949.4373672 7228535.31100899 63005485.4793887 14573011.8350066 14905250.7187984 7557597.97618186 10709502.2620202 8831006.14323855 4136429.35891469 13790371.2878316 29803389.1584683 19062672.5913769 8782049.31228475 4543129.0287732 5704767.46233944 4557723.12275273 30688743.7920123 10594376.8643150 17620786.067489 14297406.8159352 9018491.37389682 9217903.95352963 10831381.2827561 38063266.7962891 18482679.7919671 14780991.6207188 12287887.0111216 13261963.8929488 15425060.9602701 28734937.1128773 44941830.7056636 71401879.7328347 31955558.7546992 50417505.2706857 29055892.9026738 38494831.5471755 23643415.1591215 31839444.0739567 38625656.1842527 39510908.5252736 29537788.7779071 47989148.0860789 312149947.542881 337915907.790266 371816786.601617 375158512.840115 394283772.92527 370262781.151711 5657189154.04645 436428517.301401 760702688.9389 444807652.524024 495037267.311976 5259461958.19567 838088340.34405 769098076.889035 886276342.559048 424721944.47977 544526168.179214 647177075.210569 545411271.787675 597604931.68173 486955796.336062 598884540.144381 571397730.228917 90937828.0606222 601332775.611017 63362271.3570149 83351662.443742 72565656.8743186 91211058.3868675 334245178.268013 382729596.014757 203595901.954695 343963658.306672 235226328.278274 221645472.230662 292766602.699939 328522270.923446 281853362.559751 445505572.342546 368693224.496628 379212693.716793 785009180.199344 479683064.659962 775576070.791146 579636382.692725 561593242.843245 702246397.650774 1164972216.61547 794108007.918018 1158083689.53394 1098316464.06808 702034425.857569 845576479.38187 215454645.447693 392474263.770796 403707641.99477 577750562.789019 341333883.686506 351036922.626032 533592739.760973 600544799.636571 542381737.97125 533615311.014754 534684533.317462 733100021.115659 684931243.149598 330847797.87236 482367983.156062 478098736.818863 489359514.319137 502881275.25939 143566013.161982 254980383.814759 131166246.885318 97153629.7451883 4529664.22908186 150887377.661769 483464836.826613 387575315.353284 479488461.457018 475737434.766185 556294696.176579 261816811.274750 Marked DrShin02_ID031 DrShin02_cmb_ID031 I Fumaric acid (2TMS) 1279.7 360.07 Win021_C01 Fumaric acid (2TMS) TRUE 8844254.98649473 21135831.6847634 12369286.0590920 22.8221372349464 12581914.4888586 147278392.407863 14335918.2281717 19445943.2887503 19201510.7642648 26993365.2538617 32256378.2316941 25904085.8247585 31960326.8574279 15212538.6360112 23845744.1339566 46782908.7094729 21706402.0780091 25326102.2227232 13806385.3062421 17719796.7885823 16024378.1889460 17043961.2436936 18640584.6824127 41373001.4567740 35992739.8320271 31891762.5196171 32320423.4600192 39770131.3019998 26910405.2777724 19796697.3507718 21409227.7296775 18260558.9436005 17506796.1459910 16938741.5989694 11621435.3337315 30153252.7493928 20837415.4831546 48251552.4664863 27956167.4329295 24025432.5372583 14650248.9690048 20205595.4984495 0.561334583755786 25950951.477211 8535881.62530713 10742486.3876596 15073458.1302589 35.9025120760978 36907774.5382764 NA 27187202.064796 33346213.8378655 689.352132588317 16254056.1881127 8253967.36260584 9693070.83767536 12870925.7672275 179077785.457513 7559660.39916314 18264977.6787721 18691295.0816673 20360838.8182836 16414221.7996745 20417374.1114574 20645260.5491735 17959971.8017754 25497873.7574516 556670.862605281 230594.709669562 28337180.4653192 26294634.2853727 42814886.4461842 45546914.9678084 10579502.7889029 206.467135934955 14921429.098661 65214499.9498033 36481695.9900607 14496653.8808959 18059538.3874020 9549143.8032962 43712326.5507868 43134375.1222727 219359648.849253 1146625822.50835 294476162.705289 467091832.298939 1190013133.52754 718642686.278748 4884584981.35931 324888619.344350 468633087.569456 394348379.038138 383328069.941743 3311795201.45412 493436927.189172 494861880.952075 714187063.501931 416678083.7459 375104894.787746 574445556.620012 540467602.371697 512571551.322545 361107446.860459 721964928.721643 572862041.979716 33299689.9097742 268067.919431816 87582509.3775088 29433688.5698531 98573629.6733413 91967725.1146163 456979806.079326 755793710.966779 1043073883.37687 538626185.607614 909141851.902978 363478317.372449 810220286.91791 735927449.004923 463973766.65371 676182621.425158 814134066.78337 679201333.003228 881357788.161619 511621881.585568 518014659.822477 500777348.353867 409911500.869506 622644229.65636 655991366.174354 472368507.500091 729909871.068655 608213542.599298 540089653.96898 649382862.989295 1479030311.58676 561457251.195656 756723910.004622 816769662.31872 573887522.985698 587163397.325554 293973283.268041 384628536.703804 975463577.269376 723194939.009736 591654279.443322 478934583.140826 464832385.326746 316996515.426392 266970583.247395 298153009.872326 1295867590.91653 1063268994.26900 34372541.8368230 63711978.1621894 39579723.7828516 24407991.4156309 97239077.446014 65047386.6785243 844950852.08003 311662321.565896 208139833.905404 851910086.890033 928914103.240934 274633013.205933 Marked DrShin02_ID032 DrShin02_cmb_ID032 I Serine, L- (3TMS) 1285.5 361.89 Win021_C02 Serine, L- (3TMS) TRUE 44769183.3205956 42179293.5900379 61073654.8974299 82793457.6420482 68014654.7161299 51952673.5115419 41690635.6031386 59768952.4745049 52562698.1063215 85509009.4523131 82704982.3673172 96503578.5586213 71528376.4178995 81164255.031775 73268129.4806717 96964492.9803388 50621061.7503908 53678498.1079877 81100304.8109284 63343973.6542741 67390025.4898072 60064722.4048832 72140653.922076 114558034.568732 140996731.920119 160068781.744785 165201337.328182 177952730.608868 112040415.069757 108127181.053374 69479258.6239063 60479571.6531958 66616665.6720704 36645497.8695257 31941286.9547758 47330175.2774533 77177799.6041215 48739126.5897592 83787795.5692376 58165567.7785106 55543583.5150751 56744451.6882145 67993568.9430405 35049988.9936704 52751973.9503389 51427786.1915942 35286215.2172578 56613802.2013456 63871022.3098387 NA 79385552.3997535 81875492.5545207 73228011.0996749 63001548.3088856 28969322.1906014 38590341.3976516 22324453.7560376 8009328.29747268 45010603.2845361 71145870.4904082 37842335.9425573 44359251.8733456 49066673.6466454 74409431.8746891 82901937.9830824 25048360.6629028 65694194.3165016 33068714.9842066 40323060.1892462 50292084.4468658 41902421.9473061 50699044.6041890 51551706.5764753 52351706.974127 67277430.1128435 50416701.8786264 29198370.6260614 59582724.158942 23150420.5636259 67811859.2409254 73996836.8598719 32598265.5049716 57108149.525702 72058941.6927512 78745231.5453948 156416011.961134 113498383.786638 152138281.214812 146473085.231090 130439812.08438 115946177.671875 189968062.025542 148936914.766729 132728696.845598 156076459.676492 160733330.769999 205976979.28297 203300262.839126 122363718.274332 162998340.675799 247882162.565205 272915257.070149 215407373.748573 203762617.034564 212743136.882871 208964168.130831 88908751.2065027 1052082960.71604 90040.197638901 103936596.418425 88814076.8453943 106663129.054749 187139736.440201 128318963.748793 127851463.930938 121441772.832015 118633417.715567 100715260.320044 210664210.617477 190833532.538186 174822333.553435 170854078.300312 226916863.995147 189462903.304321 161338158.798541 198589810.663407 222304717.973789 211173846.492649 207944940.252814 229136268.660983 138759673.141283 113891047.768302 136771163.174431 162981573.167784 190637710.887599 186487632.890106 98890010.892329 210687342.917989 194249304.319551 215223347.684208 181433914.990081 151606755.000157 118901358.950510 106468941.08859 116578787.662502 67286442.7491793 104790612.257316 105183829.855119 82964000.4358142 76384246.996267 98663682.1318506 50822394.3675041 44198492.8105884 61721136.2126485 31445801.780646 30907741.5219403 26473649.1555302 38601185.5380206 1591567.53392244 28258045.803034 72129229.1541225 97821070.5383333 70594344.0962649 121942568.974849 113895497.305315 60224338.3884984 unclassified DrShin02_ID033 DrShin02_cmb_ID033 U 1294.4 364.68 Win022_C01 FALSE 2414160.23786605 1274186.64956975 2056442.86718419 906538.364287448 3246815.33003671 743019.811825545 1613729.78485018 748895.266270201 789099.32747974 1086779.89232540 1156714.13819350 2078488.99683663 2533790.62019340 2270203.37887388 3994747.71718031 1695142.44552713 1179629.17508322 1935310.89961505 70555.8737530757 2006709.53803288 3552724.55990336 1457161.74465285 3742142.83687229 7111916.88192025 5064455.4154541 4753390.32786763 3858588.80383243 4757223.51117176 3122181.34030633 4077717.85702538 2163516.56741475 2474744.75373259 1084603.21874451 632440.553077469 1379746.40024490 1900455.067724 2802623.55082484 2160924.10157293 2722436.31150664 3187046.0542153 1790441.27163298 2575759.03415116 2987905.22086209 171151.345330132 2263774.68391236 1950353.98279602 784734.8161349 183022.923400091 2184640.26536451 31692.5172214922 3189223.06933764 2656465.77745178 1285278.37681704 983671.552565312 789531.279395784 1593619.73523383 1265013.06667545 440327.987339851 592341.310859212 4830920.30919127 936834.892713775 2696684.10424964 1839145.65779347 1564465.73336435 6104304.77216247 1477473.13080373 2428521.69874085 1363687.82484388 970612.540980889 2076466.48346472 2796810.22623841 9090791.15566716 8527652.4119214 4167223.70115124 10234697.7831365 8329047.0471207 3123861.99020223 6662504.63583697 2426457.67255715 6425825.17368627 6502144.99367362 2045576.16283175 5684412.5946498 7005385.74285669 1758196.39803411 7759623.87541586 6720837.29014154 3318556.65710219 9563168.50433125 44796868.7623466 11248293.5224740 20108194.2923334 12202886.7743450 11884428.1316653 26266427.8339093 28750160.7777404 23148596.5709028 22037763.9774302 11817171.6999836 18953287.1549949 14886000.1798700 10134901.3409497 11288351.5684928 7498205.88260432 9822457.6290877 20515051.3528293 5643540.68137759 160719188.863638 2076354.12776160 4144120.73221155 26191.918959496 6357979.38894845 2911028.77299893 3150211.06082836 612589.95840418 5958957.31096427 1674293.09878377 4362898.71821562 5362284.31098884 3753515.21893349 4753639.04040242 6578578.78755145 2069461.79015154 3871383.65330738 12228286.6946140 21763285.4444901 18058092.6594523 12341307.3197467 13384744.0879950 14027129.2062666 26416884.6174920 17824207.8581935 25471785.1409708 36674093.9839594 19517177.1923099 22598784.6881886 913796.75122453 6215877.52506084 5796778.40113351 12876331.4178322 4384258.75633307 5783790.4765604 14554544.1005073 19470134.6491598 24693151.877983 8590240.10252778 7908404.67999173 14192401.0296336 18373514.4269192 8610503.0567493 13514813.9260562 10027570.1096997 2988264.48391737 5474935.3875928 6829548.67609233 7217137.77555118 5715355.47487681 4512878.38567106 395882.583169240 5265009.41481225 9026377.36395854 10254581.0754498 41211.658211115 8493359.69603794 6103170.22081961 5292140.01191587 Marked DrShin02_ID034 DrShin02_cmb_ID034 I Threonine, DL- (3TMS) 1309.7 369.16 Win023_C01 Threonine, DL- (3TMS) TRUE 21443243.2244641 24289644.6992603 37081145.243737 41613063.8990301 30972653.7765363 149435146.598669 28260567.0813967 39925137.2551036 39887786.0661628 45297808.8103787 43159648.4577961 71764352.349101 36970158.6728043 35461652.5447038 35554811.0607826 59363940.359986 31370022.5200698 30249683.1794384 49339578.8022515 43197423.3179190 33920177.0351629 37033145.0612379 45584346.7943708 62290511.9341969 63885145.9422355 104493699.855329 97012651.1143715 107488646.893102 58804733.701163 77974739.3398992 46601082.6861721 27368456.3992213 31163908.8342052 32638160.9250483 21330311.8955379 30919599.3099858 37154217.6805018 44487635.9488987 67713384.9014298 39577138.2470915 41278970.6819357 29783020.0476416 28183532.1838407 95954969.9826766 26898894.2541424 26880583.5217134 27317251.8809543 40330681.363797 48614519.8673512 41923998.4869753 47438240.7467084 40014873.7839848 34700037.2715394 37226124.1715466 16241835.3684021 18429430.8956657 11636106.9138115 45810042.3496333 20993614.5738316 41474656.0467643 30888578.2237982 42010122.4417337 60571757.3427439 51765914.9960655 40317036.9039889 36602966.4836754 43848189.9248714 29661697.6053747 39162605.7664388 43614683.9486167 47478396.8635364 53164863.0467738 34905507.340221 50144854.3259141 44640478.8935816 49244806.3613724 39534023.7550398 64614455.519589 36493904.0792463 57297956.0921609 45492770.6507375 37901429.8396862 36627771.2403908 32026145.3343798 26522057.8397256 34119594.0495446 54292710.4543422 46850318.7096826 62241940.9389903 107367328.232924 26433459.6602993 33947202.7909346 37400302.3319186 38153575.3571209 125767879.761526 51328425.1187956 61627945.4784806 61745486.5685835 41007788.8138575 33360290.516808 77075543.2521307 84091196.4862008 90147648.987752 69112663.988025 83741920.4198828 84502889.2300355 21123680.7347591 242151.320322193 60214.5278509156 21722391.4579258 20334026.5711377 21405671.7108288 40343963.9825155 45092636.0520942 25529890.6346232 28440970.6171609 30352857.8630172 47754956.3199483 63468583.3122842 56220951.67683 43533675.5433113 48322101.5684499 51269246.8140077 50003334.6431335 45194125.3128959 45763386.031821 49776201.1826111 55391668.0821227 47540508.7344869 47998050.7173293 45456850.6234963 41694354.5148065 44340962.5186634 32449106.3235324 43719843.6256441 58936370.05895 67827035.7093763 44893426.4879421 38013950.6367311 52107596.1493071 29491832.8821526 37395633.3936149 52427304.4083079 38204188.8148155 67846396.6076298 45037048.1542315 45289055.7076121 32666588.7270205 30211187.8577774 36796652.7771834 43666301.5529863 36378667.1953194 35213650.7723189 34623088.6679729 9467182.7895382 7099572.53973828 5364433.64342982 4639225.95396501 28781813.7408160 5206493.63341851 32528244.6549626 29183267.7844999 32332146.8451017 33442793.8679620 40203041.1726187 25571211.1121569 Marked DrShin02_ID035 DrShin02_cmb_ID035 I Glutaric acid (2TMS) 1332.8 375.8 Win024_C01 Glutaric acid (2TMS) TRUE 10276402.2125945 10086098.1376738 9426633.9825829 12025859.1734957 10837051.601581 10617968.1392724 10223414.0984880 11967284.8301567 11944292.2934441 13301101.2637985 16002853.0568132 12425353.7912015 13988493.0889433 14807109.2376769 11859206.0546620 15048061.8401540 12411703.4672145 10042264.2138777 12887521.4530755 12076123.0332604 11661239.1000187 11472438.9509085 12107469.9401573 14158514.4472290 24189052.2593722 17900323.6207248 23209312.6833332 24240776.7433943 16746109.8860098 21843587.3882014 13011101.0744529 9174143.37463265 10967363.8003223 6312519.36138604 9727466.7203654 8636990.65336775 13736290.6961572 9155625.74036876 17314259.5375337 15042242.1781485 14116619.1027621 12993088.7821975 11125119.8829500 7538293.78838044 7347929.97149462 11494852.2448596 6072707.40191244 11444454.7132426 10879975.0266232 653600.499933487 10186618.1305227 15384907.7604199 11973059.3786670 9587327.199148 5320455.75167323 7509286.67179192 4044406.37095621 4671193.58304788 8804502.24355464 12243766.1926482 10369012.8901731 7672435.07189085 9038040.11403613 15766540.8570105 17764387.2910423 12050122.4013989 13901441.7628155 7346970.61018288 12065055.6943059 14290708.4416180 10780508.3758037 17596346.5769446 17162919.0234491 14679392.8365058 20539393.9885324 13310678.6200721 14268435.5827230 10848266.9171767 9044432.66648412 14117245.1700718 13141425.998307 15844007.7792279 13834471.8193497 1028868.71215512 603527.176111602 928699.904951083 917871.469666917 990703.86619268 1666894.41537201 668542.45685406 1206112.28003947 197066.928267468 1169556.70553894 1316043.37577397 107316.191115259 1035356.88092996 1274551.04945455 1683283.17041592 839922.164214612 1169693.85831701 103963.714404671 1368567.59306644 1233474.35864886 53739.0145344204 2637325.39000619 2569893.32813304 558669.374177214 32370.4565912935 1119145.33742032 397470.081311117 1093795.00197804 1739720.72036886 25201.7550795859 834790.311330676 340899.420475515 383248.090417982 861125.879484346 1019379.12040280 1867608.49635174 1610055.10000359 894773.998022491 2306844.98679085 1777429.1441654 2302428.5739624 2546788.70942592 2352695.10097807 656913.384930017 1183501.20222634 1748018.04671882 1266808.06594201 1528684.52658693 1724244.88006452 778293.680748537 3158009.80222795 1918400.09910055 2321509.73728420 2319925.84120128 1578834.17095650 1428665.82743471 2371937.30539509 749917.52246983 2643091.70985316 1520672.10601436 147593.612141168 2961294.15898719 1415261.76744608 1125517.53776027 2439652.76994639 454977.685891109 1192665.41486811 1124350.29258195 884776.322116567 1076626.33821821 633753.687983538 643034.070156 17384.9293974763 696216.194829657 477537.815074605 12868748.9309956 456741.220455121 1217259.92583872 1001701.22420550 21008.3649629428 1577788.12972787 1630239.25664896 1500545.82726375 unclassified DrShin02_ID036 DrShin02_cmb_ID036 U 1351.7 381.22 Win025_C01 FALSE 1880364.67755846 2358354.51904824 1836091.05934049 2350811.78772007 2370436.99811574 2083893.62284455 1865618.36140998 1925666.68706227 1821858.20393566 2148975.37599663 2876924.93000050 2077223.54320202 2754383.37105903 2958958.97592824 2581015.56113177 2187818.28261603 2829418.25831074 2250913.45292782 2231813.97946653 2436389.47304022 2241629.57276949 1646197.89494531 1861414.95038874 1920992.60488254 2710801.24393550 2886455.48689141 3173910.77705029 3828122.63192198 3936258.65712353 3494527.92509152 2399098.49349162 2080178.16033955 2148665.89043624 1102728.58976433 2036434.81368672 1770101.84813261 2718650.55930643 1605046.08417559 3029563.5638242 3568839.29794205 2947369.47342722 2909478.92678832 2066269.08144665 1032810.58451209 1949943.73705268 2489307.83642728 1225175.20874902 1713217.85903229 1492942.18137413 4027247.30259035 1607565.90663908 3784905.77392568 1661718.20727565 2262747.15243319 1063993.74350395 1840927.22166477 623894.731706646 658213.778929831 2010233.93463979 1876472.96511803 2040693.66182976 1167619.66768853 1694774.83156752 3035116.18431705 5604986.93681764 2064190.82413456 2783457.35717255 1935481.5737714 3290314.73813748 2575578.63816662 2085878.90152421 4494936.3788966 3936131.73232190 3277909.59783176 4605065.31344784 2929295.62454593 3569694.46897051 2493157.47683242 1985081.41140767 2196140.20793861 5112796.93331504 1413656.43615306 2970457.55307972 448298.123564971 583769.195000555 477107.896440511 491755.128446753 1214943.11465026 1577476.50646 NA 747555.055369285 649376.48699562 939259.321235911 874825.301438555 32552.0357277836 3009489.02185443 1551080.16400082 3083095.23526137 1127320.68450723 1778584.88985726 456934.170738144 807188.758504084 581780.759905024 209401.67236989 1636811.02939999 1369304.52279752 960482.655449908 24720.5456956613 1016627.95734063 578247.341809194 841781.434794951 1348594.81401797 31011.7781537014 525938.27455565 359867.385966806 235695.623418355 308582.226070581 320765.365252871 848324.072111198 1195826.24499509 684935.409388082 472576.796570679 814157.407821797 721852.704540982 1372795.00169561 1450106.36409391 1306203.77519139 1003416.59780017 1016668.42096934 769949.709691888 332970.545476552 756200.01727845 647430.513415052 1161236.05605697 871579.268620928 1145239.64100973 2301849.84045938 877171.32656889 760791.965408325 641985.673086679 825756.075089315 581149.803864444 1195335.85957507 1139294.43548548 2345362.13929594 1283094.57283379 992265.213855344 640940.385354329 532887.560092782 829514.206244772 2527291.47460025 983953.580903096 622872.599122648 589196.682952901 797243.380808163 11940.0781008253 1047545.39550553 672750.333271326 40170284.0715193 508583.140463808 1026946.26543479 1016822.64862632 368961.558799835 711136.828251287 996547.165697075 1628833.68987150 Marked DrShin02_ID037 DrShin02_cmb_ID037 I Alanine, beta- (3TMS) 1357 382.68 Win025_C02 Alanine, beta- (3TMS) TRUE 8623804.35906528 8893853.12287572 9584367.82630002 11228760.9928685 9583892.2004513 12648900.0268512 9245989.8113503 12977221.0116592 10404878.5444487 11144048.4710686 11948850.6186580 13751756.4414071 10231430.7992484 11682013.8634175 9578074.1188319 15591002.7110815 12570310.5174137 10007174.7381951 13269664.3254667 9908848.34210747 8945083.95520145 9142907.70061968 11978454.4553173 12652382.481442 13634448.5426240 15684277.197861 14618782.8029443 19942557.6949728 14990514.5002909 13301134.6120404 11840216.8689443 7924658.31991368 9521593.68566325 8194895.82195145 5664410.70493372 7909893.52487362 11967792.7149613 10532167.0122653 17445918.5047847 17922845.0249417 15866867.0135733 12460361.2915836 10322866.6766741 8332193.72588637 11405373.4616076 10512269.5263176 7361119.54973115 12889967.9133262 9984483.8985663 15872550.9572005 12199571.9779245 18754855.5345323 11138947.1131244 12408586.3757833 7148013.65264338 7789139.87344713 4858088.97521121 4703490.74168094 8978278.36984042 11613475.5139408 11615594.2631698 11622924.5770475 11937500.9882206 20032279.1289946 19336681.4561323 9607610.35778948 14919903.1770811 6527725.91143614 10875396.0206964 12997124.4366671 9502350.34683964 15708943.3301710 13716607.1443393 12298446.5903054 15992408.8103143 12088182.1360222 12283704.2875621 9863004.87365795 7984815.36294077 9521648.97864578 10924746.6925349 9854764.44633162 9473094.65051773 1629049.66045670 1029573.75538164 2253411.80999934 2698947.99368136 2741205.42353533 4046700.18761118 2714303.22425299 2588041.91254885 3516392.41381236 3396440.72293517 3602493.3526768 2793571.04668493 5485597.07864872 4960243.66510116 4832047.96337367 3331896.95260663 3788375.85358591 3649509.87720462 4195668.11408695 3779127.05494769 3108412.59474363 4954223.2586192 3458570.68850759 2010285.21552629 4943.60630467332 554938.075867409 2193294.26538294 2040382.54908716 2056299.05199888 1389585.14465335 1813986.23156265 1601688.87706958 1698889.1763875 1418030.04929454 2023183.74339391 2663570.69586044 2657236.86168004 2706740.90804199 2460529.00638152 2833378.28893631 1987251.15224361 2404254.84394946 2528870.35403646 3734110.47121388 3505829.30353356 3459982.98305590 2992797.85146023 2481820.14144199 3174242.45929833 2534954.70968034 2908007.69659513 4248142.56489624 5181373.87036177 1938016.46236894 2503557.22026422 1617424.02660351 1940105.40004585 1821806.92347064 1959584.01035794 3288580.3066279 2077352.91030770 2195553.43507758 1791855.11093235 2508416.68024103 2038986.28506815 1443784.87037216 1959694.90050843 2204195.15102669 1663087.96911808 1076631.27897064 872449.77823834 1488006.81102759 487360.874632002 846794.789515881 1216703.77729204 487179489.569473 797883.24601131 571649.799638795 1462627.47222499 998672.03036263 1172488.96799928 1283132.79415670 1456347.95308126 Marked DrShin02_ID038 DrShin02_cmb_ID038 I Homoserine, DL- (3TMS) 1371 386.66 Win026_C01 Homoserine, DL- (3TMS) TRUE 42678.6629604312 23078.7096429678 60268.4660472675 36953.4187872086 21536.5489435633 6945.25195211488 16054.0281178067 60827.8471067181 24098.4011760566 61925.2447084018 36514.5759031110 111989.543722600 17395.1354990608 66445.8572064491 22554.2262505287 80142.4731107043 16820.5099489824 14863.6448657558 94848.6061111642 40805.4493451988 31824.2058268385 57680.3404716134 67780.8734564096 170680.064442616 190257.761010695 121973.882385076 168655.721967076 145059.540342787 24118.6452582109 143970.061979191 77416.1791579919 10937.5497656523 45384.9070944373 70913.6100850286 1032.60481545894 26986.5547543012 60351.524026778 83332.970423617 144808.301053342 66537.1001000977 54531.6373474516 59938.6357979891 65055.9790906354 58245.3742147471 26113.9921478527 38364.20573288 60282.4584538453 38924.4783200792 81432.4641291382 453.355334630745 79816.9335609611 62595.5228690497 37685.2532578077 52409.5146121407 61758.7826520463 45188.8149163785 61296.900612819 1935.06756341152 39153.8185632275 55184.4856904133 5671.79813688937 123900.860412151 135402.418802212 140412.200919590 23590.067236951 7440.61489663082 67027.9690780866 14412.3478795605 14519.8943390162 60927.9872065931 41193.4926629886 118194.597216399 77697.0218813817 33374.0790977643 70845.7687260103 56242.275827104 10013.6073504675 65824.6823234496 48508.4357667595 9116.37221537843 26025.982328219 18199.040598524 29561.7404437765 202125.737254471 61118.9989865299 172166.784391153 54097.4415970213 75145.67000155 112052.009048059 61279.6988685958 13059.6905025653 48907.9800768489 79694.7829273667 42590.8539503024 16604.7590202535 57158.9937710907 174203.726747374 135421.251162388 88851.3980335805 124537.081803441 156457.919282472 516387.826038285 301288.607825911 134833.530677242 193575.921280128 251052.115224743 199207.679248925 74949.2213504406 109783.246537465 191066.415344707 62703.5211669944 58373.2415397761 91840.7354350684 87680.3778101222 89252.286913153 102649.921361344 96085.2396781629 405233.52507908 289911.446497380 259404.416426491 300466.145858422 202671.025712514 243574.651444987 194941.245660545 96243.2223136715 152354.019448578 236076.310351359 331953.538022821 272330.36331552 100775.408514062 152227.968269698 112381.300243988 57062.8500761796 86932.2872371484 290259.192461296 270239.193535293 385759.693224163 102217.538381002 158601.546298998 165858.838378176 137092.405209087 91869.844115527 249105.561570331 51277.674742762 97627.6427395658 77237.4305168444 66851.0540908473 45349.399945722 48856.2650029231 209995.326017236 229588.783544422 69724.4742247456 64716.974278693 90522.3091597019 103969.045030164 23298.9248484529 31378.1273472935 24638.0939373362 99703.3917926227 61511.9291800436 117640.870626317 107978.510273216 100143.549913315 192538.989610777 185299.352441873 187824.156281876 unclassified DrShin02_ID039 DrShin02_cmb_ID039 U 1374.9 387.82 Win026_C02 FALSE 906950.132417643 528943.737813269 1317463.35191299 481591.808547706 1132866.25522713 1853000.6716234 838851.442210758 625704.995508023 140344.310977365 874607.63237401 734896.065718373 452614.566156838 1534502.30243486 913166.661211828 1201939.10994625 375715.982709491 1433761.99826725 1378705.06150481 1020618.46597598 437204.894362194 1141603.46223352 518663.21661087 709925.074698105 367968.695613353 74036.5111105011 193408.391313854 852936.114446477 918772.04783699 1428946.78177761 87483.6777998792 891390.159901639 1048551.63016317 1004762.76592288 140378.333323198 457709.185065682 788773.681285225 601342.45738371 365751.461768180 838616.868453946 659944.530723809 366762.087516666 527325.568954255 395872.692289240 1795840.10210501 207479.5281591 508815.82179043 353109.511541814 389589.413044891 594581.292167885 373568.528361892 690500.152463755 602001.51355042 1530169.06190424 457818.079816096 168669.024188724 869254.650201256 147853.415528531 250131.910801039 381866.438737644 141372.534765738 357528.31851794 213599.613062894 199003.454024761 461639.067725468 805781.429505097 387883.527063187 907602.294601097 344239.345581824 542420.092543645 549878.462908617 446800.172071457 792158.932261356 1539972.39588156 453000.918914326 1831619.98587655 368439.913311649 363093.899300002 1860181.59343472 355404.416879545 3964814.70943304 803065.121849218 548048.341655503 2142032.74640857 416557.255060734 97142.4119574852 829777.584842636 460484.341544186 19035.4639107879 400036.33136567 10939392.1098006 785451.09267643 5737489.85165703 814831.024125223 1112783.17538831 12378087.6935248 2824535.89933360 2218724.1892506 1709500.41543646 1088049.85145000 1430702.55213456 2760761.98223822 637232.868468643 945867.246919934 1415660.41452300 526629.515770236 1904549.2689161 343257.151132832 307843.795895078 16838.0967183626 226368.259357775 24036.6981296871 55283.5853523689 520687.487891675 703993.145280046 66659.0982074992 1198811.74499151 99399.106075865 196943.217155816 971099.734443327 728008.202343655 284373.362831040 1434804.47514427 849966.087716039 777107.471814877 3084040.35028069 1451027.1463832 1622472.61550777 781042.309703654 889844.886926973 1443590.53386074 2154785.24611396 1657473.45210045 5100223.78680525 10495526.4244878 1253777.76609418 1571205.68314252 109479.598852979 509162.110820992 2023823.16754571 2508817.67821014 790289.14281027 1209217.99474269 1077761.28494498 3954919.94297124 199956.656576253 523427.410121224 925127.57979979 4812192.33602716 3482027.68029763 481434.614058481 818842.020746292 594282.632634094 2205.59815977684 57442.3587596914 500856.29019383 3099714.02855786 122310.156394153 513792.24661973 473308.482562476 506179.556670865 1799.81108725805 1148440.65758406 1063933.82729111 1117202.17995502 612880.539465064 293850.651732426 Marked_M DrShin02_ID040 DrShin02_cmb_ID040 M1 M000000_A148006-101_MST_1480.5_EITTMS_ 1393.5 393.13 Win027_C01 M000000_A148006-101_MST_1480.5_EITTMS_ FALSE 1192277.75645779 2205000.12327348 2209610.286022 1809007.51373050 2143153.59975073 1274245.00680746 1813181.99796306 2277730.87134997 1490959.85623048 1914257.59904522 3202297.10541721 5140714.9101589 2685488.81072537 2545564.01482855 2453065.55344422 5194151.51352306 2204743.51473749 1894050.2932589 39773.7027423726 2434843.89688193 1586954.04119827 1846556.07060594 1532792.57759448 2893352.01984548 3018863.84888085 4482129.5998958 5925623.37343654 5780779.68974052 3543409.63812394 2885697.91223159 3715174.61538299 1971900.65399193 1699475.22883265 1005458.94970225 1740979.41092338 1550953.22030112 1532811.67422984 2282377.66056502 3939454.18702678 2389695.8014516 2172214.8126312 1948809.78111609 1174705.98994283 201623.844789932 1069850.18988338 1873235.32548152 1761805.38331250 1129621.50710940 2024288.07556863 181455.356937248 1852113.90554123 2681363.09115742 1574279.16315748 3342542.32817751 1119417.27564393 1611065.07414850 684544.579182702 231450.261511058 1782125.78018539 755257.141246535 1284054.51440178 1385389.52655176 2904750.76493289 3208656.5119284 3872151.63036196 2214806.67920327 2284278.59311070 428946.35034112 1033363.20135978 2223476.19843393 2021033.52805782 3309726.98131963 3818330.3069387 2920986.99348573 3293463.4020362 2158715.47875892 2625020.77904845 3620670.99795371 1608178.82804778 1958764.45274041 3684125.09568557 1995836.00526171 2361900.22184684 5258615.4638893 4576645.34766758 6415297.3453827 6152600.55874729 5945980.08977865 9887642.05413884 11750584.8830728 7582688.09435867 10168731.9950915 8332915.91598571 6964145.85080181 15070560.0759991 14280871.1064593 13327049.4216936 16561006.3123207 14069039.3724578 12820147.8778231 18579193.0268200 10922091.7314255 9115046.59836426 12708150.8734090 11066634.1088399 12699711.8275922 3828064.17385929 1346231.42653296 10692.0426162687 3277212.17524273 5257400.19791348 7771296.59659618 8165013.73974639 7958207.37571996 4120764.29397759 9141421.3082516 4534390.75760830 6023455.88907078 7205695.24051626 6288179.70603093 6309953.73391625 9966744.42883783 6762906.43026388 7559685.82471337 11406740.4014297 9821469.5890758 8207448.11034709 8334656.03004412 6068478.09228441 7495324.53110925 8916012.27882395 8974924.82851909 11834728.6371125 11286704.3360240 11075637.1051044 13859230.4934883 4500276.76466677 7513203.50337465 10727460.9011340 10777212.3006456 18165.3266633927 19690603.8542137 10548020.7885343 12235370.2248856 15888488.638389 11180618.8046838 10532785.3126615 10468950.7531179 11127907.4028475 8420484.62854099 7233542.20601672 6345175.95683119 7868518.50549148 7426591.0936524 4171892.96713457 4051499.8254112 3334204.6100293 3970616.01051636 13057518.8446827 2935470.05373322 4208801.10942764 5633093.48602091 5054671.64375787 6714730.17142651 7299613.08212497 4630374.04835549 Marked DrShin02_ID041 DrShin02_cmb_ID041 I Malic acid, DL- (3TMS) 1405.8 396.45 Win028_C01 Malic acid, DL- (3TMS) TRUE 484655650.620246 541747673.105364 758195432.316903 792728386.497356 443529314.463589 2773924506.67454 748061660.963507 1092267524.29341 1147106084.03803 889770390.17125 801621493.247249 1097820958.27307 825914493.908592 755055805.26438 770450943.226542 1482822165.03273 898375158.761777 874847270.713738 923144572.569378 765281397.248199 460033557.964356 882231790.629558 745761662.10448 702908908.404552 792788607.674932 1055766731.73289 930186304.198287 976604482.902039 867837511.583444 1239480785.17175 1045512935.01733 541793889.731272 840835485.669515 1502718364.04962 541623354.542843 696965006.618968 869554916.950266 1098520346.77895 1259677403.56030 946527442.91558 818969428.511535 625095215.376262 576764732.032178 2254729959.90829 497579225.630992 516407684.55237 709247876.893259 1020562552.42996 934807280.310267 1043291469.02689 668376443.871854 768673757.981225 709407456.956048 827454081.283677 752716133.356505 464931784.658283 491996432.208258 1309815277.31979 617103254.239163 593602190.90163 654330727.462762 855940719.878831 1026211827.69834 1091735783.96430 819783980.81518 856094214.93411 879414807.07966 440639724.808662 791518001.008473 1078619682.84041 609268090.026975 577208987.35936 573830119.381018 511484291.643758 563617663.664278 773402467.92358 976665135.952983 720803216.823829 629769807.01589 549917457.040182 498342858.314939 738936587.392593 615042298.611114 233846854.358910 210561314.325309 273279542.941624 301687907.714856 346507239.892437 318013624.470867 839244532.48007 265876905.563408 219217993.305165 265097078.726266 313714801.606781 1358736831.06744 362836699.060692 387289621.994213 404285489.435409 329247261.002355 295339602.945472 434061268.567096 479358181.642772 638033786.805219 348006832.708475 557372779.919672 431636153.909553 93347955.4701131 289248224.718718 110130346.072771 95483882.3305736 140381314.381559 139482798.653978 380900069.999413 190839658.224017 247368435.072744 NA 292056977.890044 372134349.849893 413819047.423879 384488689.298227 311192382.823566 261486269.047371 442032319.949861 432645341.609314 560846131.615143 485438279.132789 447543310.34474 492164249.088999 418268952.015206 392080897.065385 489809936.799419 309091346.624688 397486499.742614 377534808.430228 404873928.040251 436789175.17211 607249102.497158 426953698.685521 341937102.834013 352700994.760066 452568650.604033 267992434.093441 317577846.112186 340234744.210521 317689399.110381 401690440.822577 395865473.582194 347375530.729706 316300973.000558 218408206.016846 223113061.117257 224770452.470934 149689853.775257 123873267.738096 88414574.007108 83594172.4809485 52588277.9975339 59198633.0880013 4097286.86079697 92613347.2677535 256036140.234414 258165663.102884 322747494.629075 375929143.727928 256146775.098513 238945269.282398 Marked_M DrShin02_ID042 DrShin02_cmb_ID042 M2 PR_MST_Polyol (Tetraol)_1419.5 1419.5 400.07 Win029_C01 PR_MST_Polyol (Tetraol)_1419.5 FALSE 10050585.315594 4978060.22815558 4599711.15400352 5004013.85857501 6133803.01949567 1418667.70605038 4592935.29598483 2231892.4572149 6156653.48935795 5242912.42355272 3595021.87995517 3637829.28010491 4040742.13525693 5461483.50739291 4881917.75524489 1642787.30295655 3642195.83239420 3793327.35350741 2421546.32230462 4576550.07579187 11805754.6087639 3547429.87963449 10028956.9458843 9104852.7080546 17140276.8723035 5788994.21843526 5267499.21965628 7310443.22471221 5620803.24723953 10768833.94217 1718985.12109952 5413090.37065377 2525349.52686596 405675.922837389 5310855.97612057 5143123.89159954 8100969.46236447 2661010.57797804 1336313.76584756 1856567.79481074 3889535.65093496 6381714.04525046 7467677.87027085 2846721.89413756 5937977.97288733 5905099.812555 1877388.79083050 3665014.65874191 3556411.2576771 7023308.92212735 5641875.6805008 3097756.07886144 6378820.11815288 791727.523457865 507184.262465666 3233954.44563557 1887442.22144998 2187986.75821395 1752205.14770813 12141863.7651132 4084171.82903371 2725596.02240363 1554432.93424807 2008475.94736164 6454616.79303928 4121773.55196315 8382020.37582203 6450271.17851548 7903925.34985493 5548352.80861211 7062479.81995767 18251448.7588407 16896941.7943533 20548839.4039638 13988382.5883308 11530036.7839903 6144782.48121376 7360728.37292159 4957846.4462909 9184139.41998027 12447675.3848601 5261437.10098493 10372204.2949543 3089459.85259120 1270119.12150986 3051399.93931574 1608524.09473782 1911084.13201191 4100327.4384957 1957371.66502322 3909197.06921591 6097444.03858883 3226015.97256153 4117190.3903951 2254208.22100175 4301039.29273788 2812599.54056464 4075124.22807898 2852089.18838706 5065884.92415637 3678588.21438399 2742116.08632939 2141203.74617766 3858004.73420281 2614136.12842509 5059491.4537297 3687158.78223635 66349940.4980602 2890140.35102213 2606412.56547541 1995402.66803684 3940435.94566793 4868521.83820595 2391936.10132237 1464794.58906771 3687858.16952393 1845487.84293363 2145007.75869411 4456696.51621093 3236761.15393363 2126687.92623193 4303142.6751024 3150226.42914271 3410402.03758344 5359690.54409635 8493885.11522484 4735045.10523851 3754548.40431635 4928977.72590583 2970167.93989939 3853153.25179698 3122981.42068399 4469900.83405356 6934567.55268174 4459941.25538275 5814274.90388378 2802679.79243022 1584503.35811073 3286918.18893235 4238330.59392594 5011173.17550928 5920873.00330742 2939345.01067070 3857852.49946487 4880465.49497107 2591445.73841939 2759441.64937136 4558388.93775343 5033123.61446738 2954156.55358425 3735401.01048967 2061010.20817441 1629335.03219556 2406587.75985899 2414858.88292981 3141173.42614971 1512975.59856050 2225997.92294395 736287.943264491 3421059.45281643 2806949.31439369 2504575.07060551 4274170.94605134 4223201.20955098 4819372.55161846 3279917.14757502 unclassified DrShin02_ID043 DrShin02_cmb_ID043 U 1423.7 401.2 Win029_C02 FALSE 5718611.30384294 1323068.03171441 4907968.64996393 4720595.43328968 3049544.41988053 813417.74319338 1378381.48878750 3628360.98196451 3701309.46080237 3945593.57145129 1781266.29384797 9219.72394275589 2775749.62200119 2416256.73976918 2919702.57315259 14449.4331085322 3392119.15726153 2815975.36089273 7484.73577895226 946979.376592413 3749792.9697968 3974880.18594103 4150438.75398511 5560.54416884087 2173544.43157141 13825.0089303441 11003.9321766247 15062.7674612988 3036464.99460219 1668802.44480909 11547.2967897905 2859932.43881700 5163584.65732663 3965.60434050145 913565.277438542 1487528.65668289 4364794.11690793 6679.77747808091 7404.28418530518 1987757.23899957 1382835.76539968 2540366.78787326 5000785.77299408 2181502.1492935 1998515.24818583 1689192.59320903 5460.62537134194 2871648.69979838 2004533.70305538 2719851.34301631 4638456.88874307 2406562.26500242 2739895.98895233 10999.1481401374 5958.90707993765 3232.08090763072 9180.32901998991 44980.2400832502 2272809.37849159 5298476.03672866 779267.421271198 9339.14596476661 6430.51976408768 2648562.73320390 3634732.361915 928748.99116253 5528260.67967041 7369746.8974169 7798902.06081192 4050866.76618363 1150709.87188549 1920684.46587605 6984685.36073804 8471461.9271511 12922132.2830836 13149198.5987587 788835.290621151 1347.89158778963 799224.45622602 145628222.027314 24586331.4121598 2276516.41995257 8361576.44312357 117843.708915366 30.7788920804506 780044.53015265 111820.223990556 963.382487417666 344.267897142002 18554490.7056409 302752.607489722 38953522.0349511 373930.412990563 676415.327462676 33730844.3168151 2550298.32574834 1491858.35109844 692935.404821537 369577.785086022 939983.505645685 8917513.1625375 269667.826487939 575356.974214522 2823122.11247858 537.721256770703 17101404.4504917 314593.585448778 2486217.12338565 393.316945329549 62666.6766877029 194.497631006838 9358886.43006813 4707181.32013448 5646876.06629078 1948491.02791711 4827584.2197375 130.98926599535 28358.7890449870 6039470.41072745 12.5500265215274 142875.344095820 5913886.4049499 249.257119690391 6294883.75695141 33421926.0827362 26904075.7543245 1430802.58210004 485229.788085244 391434.887705459 793824.648831265 716303.762981837 510030.134656023 7201336.47471883 83661834.4758816 410423.700550615 449921.10274456 200530.544458174 250506.314133135 12676096.5398824 15064038.3910864 84.1778445162364 9080602.06247207 783750.9937933 20495322.1904990 23135364.8324969 183536.052038595 492651.422091074 9111980.33974699 22165803.8863980 152382.000258436 425166.963303926 319503.784650130 226.290787684720 11992686.0669579 159685.769842899 23339574.4261637 690.097149132861 635269.167785568 876826.395427935 346711.89447134 9701189.87949825 1618640.03902803 1988244.00220879 11288644.8236565 8935591.5586701 200662.680967029 Marked_M DrShin02_ID044 DrShin02_cmb_ID044 M1 M000000_A151002-101_MST_1509.5_EITTMS_ 1431.7 403.26 Win030_C01 M000000_A151002-101_MST_1509.5_EITTMS_ FALSE 4942870.83205652 2198525.37724065 4791651.69278154 4594065.59399561 5594902.22393798 3252157.12546775 2814874.95693092 4243312.3466004 3519281.87337086 5166741.43284611 3536264.83135599 7921795.21533237 3844820.62824936 4384552.28360504 6932379.8830762 5286224.84377779 3147386.01285278 3209094.41066421 7152530.17882195 6680688.08473753 8544932.20372598 3311228.08917921 7532532.82194937 10253844.9608284 14535489.0458605 12942996.2689673 11761867.2754329 12199888.5426325 9067048.23467888 11706541.2277964 4057585.21455599 3644110.07060979 3507344.48240384 2682124.10593714 1805562.85195843 3142791.80977583 6175449.82758002 4851521.86331648 6015225.01046342 5452444.67919916 3815084.81489532 3838795.97023332 5952308.28977927 7354244.64586103 4191718.17167351 3718235.64981773 2816831.37162601 3551842.59954718 6892199.42556548 11977.9731601928 7018151.27279813 5515853.4121983 4060656.79451325 3173618.01520119 1779879.20794256 2043789.26548784 1760625.20102507 1080797.23824685 2504989.41334057 9003057.0361569 3380967.47455347 8021198.91694146 6289539.48313281 4906624.96788337 6837086.12834452 3254725.88046221 7078529.13064703 4504.73239048709 3532019.15159809 4328078.94525522 6384021.19486743 12364135.3706574 5588771.76238003 7029859.15233432 9300157.30745836 7597882.06072504 4299206.30588163 7760480.150915 3470416.93442993 10924649.3494945 7431251.5715345 2400573.04858630 6357123.23480689 4004643.67506807 1694503.39982927 4113623.40496891 2404236.90965951 3114293.50049414 4811158.4710362 7019593.28087274 1290810.41512744 2292566.79375006 1580274.35380736 1713616.00377162 24089.6618921531 3879548.53946129 5914961.36104734 3308029.73252726 1859960.06191343 2650264.12971735 5766471.59881384 10008970.9900475 17842752.5121512 3440772.9767731 7455399.8298719 8567644.88604335 1574845.97018124 1959171.84379847 1524375.79663262 2103831.40360541 1060270.58624709 1296486.22870284 1421767.42310395 1833142.14881773 869111.992008961 867675.963300456 1526141.34936322 3634486.62668891 3661556.31473215 5053912.92294186 2035754.17008628 2196422.28838473 2669679.75065248 2658877.98467794 3546929.32321638 3459808.56126584 3640956.48111306 14002019.6800730 3659214.8632361 2483526.72844632 4793687.32028969 2906287.50007158 3479278.10111136 3416209.02271250 3117710.18600481 4602609.25434188 489387.881847157 2266410.82689078 1888303.79118297 3817758.04071651 1502997.41405898 1113707.91534634 8610022.45724676 5555525.59559340 10499539.0831212 3108401.43981546 3168120.08621932 3625848.28549850 2245224.82042588 3048758.33840726 4106242.14735377 2330217.31406542 1649338.96333508 2860155.73106511 2074643.85698393 808960.532541987 1200966.21929712 380163.821763272 1450190.62490509 355002.403203738 3275606.18667872 2500492.65171086 10899.4974443090 3049164.76223438 2791151.01238991 2116665.87461706 Marked DrShin02_ID046 DrShin02_cmb_ID046 I Methionine, DL- (2TMS) 1446.1 407.14 Win031_C01 Methionine, DL- (2TMS) TRUE 864885.295581463 967677.535181825 1169919.36668274 973818.457811498 1258728.31132933 175614.573637815 936344.235064493 1222863.92277015 370956.433896117 1180664.41472583 1428939.27156448 1085889.82075544 1043995.16081199 1152122.10845291 1270089.42004531 1233844.60085559 1100249.43259092 866897.851995173 1220318.79932725 1154888.68186631 832788.691468532 803170.194890074 839553.17360514 1065880.18754554 1529846.42787227 1377656.86239539 1241975.09962720 1811037.10644801 1385243.66664241 1175154.24970119 1132145.02279879 619630.045591125 932010.996672809 5.46231612579259 512843.43659927 782410.530681339 1304500.98736368 782975.157412083 1889898.54607145 2548680.68270356 1834412.22776245 1219662.33888196 778735.136963987 2050906.14832718 1074902.63346299 1091431.78823933 605449.500391406 598230.309896471 1020982.40973614 791338.78233716 1159399.88253206 2166303.69528871 719220.994164866 1251982.51930058 572313.807746078 917629.199056156 437322.737473740 2075583.21481923 1149659.11777001 695496.094804278 890117.665008184 758189.668551705 1048749.03924448 2245155.95681038 1452671.21018616 1112919.91241050 1586159.15132148 3840772.50251832 1977192.35902735 1315706.32454967 1359866.13222855 1775820.22391293 773250.845288307 148703.319994773 925830.335336849 373252.862930245 999918.550358632 895938.679556822 1046335.64306781 898028.078496125 851585.36601991 868345.879545728 984856.593905555 1405482.47244421 44665.3370516666 138494.307060134 1342850.64245471 91608.554513202 272417.762893724 3371245.32216961 1607536.13657195 1424676.54097574 1561837.24633488 34422.8442770075 3785873.88307777 1508824.58220562 96769.294539171 38869.8679911444 11893.1606520999 1573788.8029834 251382.491362309 130178.297413325 222154.883587207 74067.681142447 NA 236291.708289776 64666.1869224044 1971286.83166030 141220.941260820 60625.7818147566 199685.734732893 287788.617452656 3075573.21005971 173399.290969223 82694.7511004279 2430925.53666181 106149.443434719 58184.8602297291 NA 1198387.25294415 2504619.29134918 1260381.64085439 NA NA 1100506.20676767 NA 1934592.16863273 200139.226310970 1449369.83265024 1792158.97674375 993806.389153293 2885299.92748889 4456560.29193075 224607.584023378 1420638.76160476 14520.0631528458 3594479.68107091 100638.378635655 NA 2296992.30750549 NA 1763879.53423083 142365.867316189 209561.521292301 262836.866926272 47590.9776035784 48253.8508184612 3559398.36457539 1122186.64492403 1419944.38389438 66087.0089325458 2296897.78966700 62121.6112275878 85172.4571853687 50493.6830026143 1069720.95528621 164624.201415221 40269.5233867389 13865.4221335929 12611.5129160725 195668.151952431 102392.580920790 14298.5286968533 NA NA 31344.176903457 Marked DrShin02_ID048 DrShin02_cmb_ID048 I Butyric acid, 4-amino- (3TMS) 1455.3 409.47 Win031_C03 Butyric acid, 4-amino- (3TMS) TRUE 72191105.2885484 72147930.9578886 83482146.8165546 105347243.845051 102116498.477470 117001775.19516 75340573.005999 93686965.3093562 100911028.581725 110786599.827091 122601498.266921 103817787.553749 107254320.993918 124381489.416231 86932592.922441 105840517.436871 75407100.2899906 58635393.9129322 116963925.156001 74427022.6827905 75059889.4291497 76431535.1407016 91359754.6035974 156919868.454461 145304202.310799 187907318.446453 132445454.544722 171458143.267991 104902340.264857 160982164.061893 112141339.978437 71172095.6878288 71479902.7826187 37298251.0174622 52983176.6848202 46657698.3129205 112134602.200609 86053380.209394 135787100.728597 103065488.769552 133171320.398419 122988676.930764 90157981.171131 85948050.0505971 86792325.499046 85517547.516311 64806328.2305332 93516651.6739862 95970196.2998085 110778626.175816 90198582.8834285 104400676.012795 88766989.9262424 79445303.5256967 40321635.9758779 52630380.1268871 28191776.7444961 40606101.9937842 66767367.2850572 116238876.386949 93428705.3631133 100146632.984383 94725736.3843532 124760736.100082 99124355.0006944 90508344.0163494 107907950.467004 64343729.7460722 84450149.1377006 119161903.412908 89621904.7023606 136602143.686608 118080944.171273 118660307.363874 113087156.307167 108516625.444312 95209431.56063 116872699.932568 68645918.9987488 96348671.0798897 140142512.763067 89249201.0231682 109027632.909832 11552423.8362992 9111555.9742228 10649091.2426012 12353488.4330195 8022481.99612158 23840563.5824328 18195240.0957291 12668735.9561151 14242266.0507169 16439956.5952300 10933527.3310538 36640087.1971429 22044866.8814937 22653608.7661611 19795108.3548019 16705536.8267407 14570651.6707417 36528613.7929335 26364891.0539581 26830806.6898136 20985918.5373836 28887936.2607636 31042515.5529238 11896362.8396431 855061668.857564 10351149.7331553 7505572.39381487 8476964.58910646 12079560.2162426 17683299.4553917 12254169.0293192 4614978.10581443 14567012.4568973 6696915.12387747 11071755.0474502 25784613.3093860 16790403.8605174 17148932.0982980 20492727.8642110 20843223.3078778 26824085.5987280 24983631.7045287 28604972.7134384 18390097.9883618 23637666.0167978 16468493.9481794 18724470.5627692 11869286.8544378 16256740.4642208 14839835.8528725 20266745.2501166 24546767.8128929 24942459.3941896 24689715.7493443 20290750.6243263 19570322.7896881 18907077.6750566 16720998.7485192 18176451.3861484 25618000.5739046 37814350.3351047 39265278.3632728 26511498.871881 25506480.7130581 10924770.9883833 18787844.3806975 11771654.8140209 15651977.9472656 10002384.1867782 7996504.01189513 7368089.73778547 10999202.5857615 8509689.57002587 6930295.48731543 5020213.86237371 82031.244074319 3095177.14084148 11547263.3830587 12729509.1248023 11530060.1129861 24954082.6567952 19711261.2190582 14813464.5822628 unclassified DrShin02_ID049 DrShin02_cmb_ID049 U 1465.2 412.12 Win032_C01 FALSE 819707.070977348 790466.67897169 555005.520208606 554955.237513627 1233487.37537859 1300137.20474818 1234134.86511012 626205.774997992 683372.133985721 747529.634134553 772229.51521024 735320.590116861 1156739.81451963 1092003.62793621 1421634.27415899 778178.830657771 1434410.36770928 1587309.93891329 645279.186652976 1339245.24964373 1196094.90029989 755477.614394867 635215.087127538 858666.977725773 805271.583293368 1021425.76507849 858011.087166085 768079.126951306 1367749.00568281 745059.500796992 633218.35303528 716746.883623679 678766.428848608 92004.463383466 720124.703723295 1027936.39455461 852803.465961645 513675.244650271 683687.03872359 1337165.19877312 1114797.58396165 944739.927823985 810800.182074985 1243793.00093519 945155.103437426 1090860.77757681 471319.054118136 594537.027761642 613480.963094512 143035.633443057 610949.989352214 1115253.63567331 633727.656291092 441847.330718029 140160.848645853 499420.684226405 247938.91267088 1047588.08761570 1307910.23344713 796971.854307562 632854.461361471 268425.790265995 653129.512451048 774939.721213757 938661.228464074 1224731.72736802 1060193.50598514 423554.745589416 507332.488544366 978326.838544154 1467180.23036913 1318429.59273378 915947.843910362 434657.787587661 1037825.59023637 772507.811093585 1177052.63099424 744675.677773174 1570577.20331056 871313.707965295 291498.886410766 1250523.98691553 1579701.08224363 2341489.14092554 2387641.70016333 3808234.22236157 2894923.65148713 2132940.6941525 3637881.96143122 9689500.32043213 2172299.04981901 4812318.6410555 1865214.4174091 1892292.01154241 3448571.55216032 1991032.60675892 3189426.61345662 3331344.65444695 3472511.5679426 3539425.15341789 3561607.32247912 3552723.27513439 4054129.45351397 1620049.37747030 4362482.16209616 4032397.78313119 816232.199212982 6488361.83549274 1406647.65518364 858653.692407235 1471195.29843519 1796516.72278853 2060198.76828626 2944920.20963096 1699487.30749384 2709054.82120361 1864649.89997379 3422782.06528733 3260232.62670020 3771681.18263863 2017001.33025143 3394272.85983608 3440245.01521013 3592592.71394846 5267678.05745911 3889145.08621111 3724144.79883249 4234830.41607888 1874098.69266046 1382485.62353813 3836856.67765197 2436155.82982833 4714347.49044764 5313271.79269253 2844895.77305872 2476119.99371060 2430072.27621397 3078252.46872852 3579179.69034287 3479989.29361446 3149734.23997215 2229145.27124935 2624116.20547008 2917983.87113610 3210987.80405786 2835697.40233934 2417061.73089288 4125853.6607251 4595369.97934393 2441303.85403312 2731306.32152095 1786202.88928646 2670159.28517120 2056785.37910316 973756.734367185 1488154.80439758 1971597.2396061 1022447.25942922 210704.461566162 1064139.41602966 3419348.49008269 1901185.73262213 720126.4602337 3364190.55704382 3531131.64684870 1901965.44011772 Marked DrShin02_ID050 DrShin02_cmb_ID050 A2 Threonic acid (4TMS) 1469 413.05 Win032_C02 Threonic acid (4TMS) TRUE 14790437.5098191 16744175.4429675 15982013.5187343 21283941.0277683 16511802.4131849 22717002.9435051 15466116.6341482 22602168.6841024 20703136.1498469 25069144.7809254 27221736.6224270 22790588.9586498 22043851.9579717 23585661.5963658 16681515.7209816 26502729.7659421 19174780.1790756 15501885.4436521 22438111.3201899 18789575.0378459 13900496.8336355 18644391.9465224 18167751.3786864 19170249.3138884 34877015.3931885 30406383.2955476 38247688.4556945 41932227.1624162 28243670.0184238 35673710.5381085 21874758.9274891 13294859.8669583 18927334.2965859 10293525.0057082 13876525.4517962 13301283.5493589 23882440.0663606 16036069.1489396 32470838.2539105 26151404.7920959 28166148.0792858 23206538.0117173 17937177.5301863 13618873.8405879 16637957.7369862 18098682.6831723 12395252.2835085 21801041.6291443 18426087.7349324 22292639.5406985 15588421.0481485 29043200.4212376 19580892.8761378 17243354.3725658 9294611.5568363 12017619.7031481 5084031.32905841 8166592.60725773 17549571.2862433 19208057.7998756 15852512.3056438 13362494.7065501 17237586.7903012 29241412.1183814 24972308.7234483 18208996.3872980 22998130.2660479 8753099.10374061 16926305.8827948 23814936.0443413 16200568.4396091 24625779.5843125 23969770.0942226 19381153.506903 29531534.2286135 18917159.7957495 24009668.0990942 16976061.5030666 14860878.6844990 13210339.6935652 16420950.5201393 15199858.9703826 19377716.9093645 19670278.9755610 24959725.1658474 26135832.8376328 37121296.4990927 25872473.0647403 36714467.6746431 45676396.135351 27950031.0576613 31891735.3884774 26328509.6270451 19429059.7251536 49595689.3891105 39433324.1661269 46441051.2341258 52858960.8076950 76705011.4070385 46133568.6355351 76754561.9567849 46249017.3272028 43901118.5520777 54280319.1725978 56358479.4111503 48501455.6841335 14610090.0803709 399046741.181824 17631696.4938964 15078384.8326089 20717271.2954100 21885946.1178800 32523722.4521093 26743822.4917130 16916319.7113577 33836263.6965853 18338775.5778428 30095488.7429371 32312811.0327776 35388539.5398833 43469491.2618524 43306727.5959171 36466753.1606368 34111959.4864423 36527105.1368779 32049515.8803565 26351409.0968976 31931323.7427403 22168466.7803741 29035942.4188474 19484215.5328691 26211835.8756277 32119599.9878629 27543473.6604556 30894955.3156276 34462087.1514315 32272853.3177648 36108640.6432449 45850461.5363576 36991652.6315208 31281773.0487764 80579846.487022 41311661.4481909 45562534.9858495 61613332.2112808 67559826.6717567 67393539.4004251 41921008.8879781 38270046.0592107 47221597.5605291 25119217.9140536 16924915.7394987 36802008.6909794 27671191.0973166 12277037.1632590 13620360.81941 11024434.0768968 15215576.0035308 670634.005220472 5975461.17909218 13883011.1654565 16646745.9991243 11597543.5330246 24500681.3287540 28856661.3520564 18537727.0945667 unclassified DrShin02_ID051 DrShin02_cmb_ID051 U 1478.5 415.58 Win032_C03 FALSE 4803233.08931014 3917866.47307546 4239793.51789448 4579959.14916695 4338186.29403695 14294894.8069708 3838746.97211355 5653266.5203744 4440238.8420327 4665907.35410746 3835263.26574091 3106879.67072791 4487255.62123738 4873207.49850102 5285012.47817992 3852604.05925960 6346899.16099836 6472225.47622081 5093420.33752654 4007594.60683389 3979855.02468007 4179211.71974979 3572514.56672045 3191304.75901060 3925731.27601725 2724786.26460705 2942842.51026108 2948623.69069306 4372735.23341859 3669707.36707267 2841773.91331589 4516723.53303361 4788257.00263094 739339.121370685 3463756.70269512 4489099.44539911 5340659.08052014 2530403.28623057 3204296.66712973 4921359.97017952 3512013.47034553 3493712.67676914 4500308.42907018 15153990.5326145 3633753.34516044 3161156.3865398 2142807.99458131 4784707.75055434 8404762.02465677 4030153.99380485 3041619.90500451 4370861.06125901 3725640.64846799 1232665.75309603 950881.005588245 1916647.09874825 746738.322178607 5602466.90428417 2958083.36954876 4131540.62685331 2862057.09100265 229472.982521717 1753654.75425306 3501041.52219357 5460706.85726907 3692379.45259474 4690641.50259507 5504184.2570888 5911841.37891508 6095844.74401815 2962287.18764508 4441833.91456822 7068720.30370274 5138939.40693979 6095926.28239773 7513614.55678149 4280931.73515787 3860394.77054137 3901725.5372238 5363153.81944944 5283279.41021459 4700437.06427917 5949727.60169857 2949690.31614551 2331870.71030582 2853640.79960530 2823551.51637977 1359437.86649259 3039189.99402685 21348533.9247108 3921118.36318856 6184481.35071575 4192270.08972106 3133100.63119056 19826332.7091036 6330363.52183999 5829202.37617055 6027021.6767622 3068872.25040872 5028838.96832887 5924858.82994412 4443869.79190822 4940575.41942701 4126484.44195092 3390952.88300357 4075115.38154936 1316365.50283925 1276359.82318637 999087.947704972 1089732.67215319 1167430.80013974 1592202.84073146 2738834.17664804 3039185.25343376 1823345.56064905 3456976.1043181 1883783.59756681 2888716.42379316 3042780.06089803 2968993.64332579 3192192.81994020 4329293.55848757 3092904.03895877 2803858.5563564 5398808.90082774 3881950.00150478 5153796.24347675 4684007.36926050 3997081.42573998 4217032.68953538 6718438.54161805 5225741.91952484 5579541.13957603 8217307.7617722 5109286.36624576 5572932.49647639 2600441.62305452 3485209.56416111 3025392.33340359 5035750.35315908 2691954.49081697 4577361.11454657 4648804.07140369 6190449.47918922 5099662.98117026 4275019.61511598 7315480.7720443 4246762.1771019 6264643.46052667 3121548.02212803 4427268.64935571 3334032.12364769 1407548.41225083 2328463.19032246 1914824.90877900 3235591.43987636 1399429.36794849 1600933.73932309 864510.861109276 1683007.21656169 3747557.70430348 3408279.62391779 3637426.21044219 3394596.11606104 3754107.50999155 2639302.33906429 unclassified DrShin02_ID052 DrShin02_cmb_ID052 U 1486.8 417.84 Win033_C01 FALSE 1304247.45836377 559170.459998761 914229.30383744 1614131.22767977 964353.340986364 537161.529557391 559060.502990373 1384578.47849770 1228312.45447745 1917945.44124438 1035709.69550718 1410549.78419520 1219201.02662186 969472.55122629 1154513.47253242 1676263.13199776 1004082.16779954 1032422.46425093 1212929.71949310 639390.172504677 765347.12618501 1022403.49906590 800215.424479417 1280199.63901697 922506.133651905 1473553.81733054 1663605.9643208 1707839.64878434 1213852.55267934 1319921.78613486 2010039.23226690 945538.849731332 1664789.29993954 366457.222730133 563773.948913641 704481.309559423 1512251.47992631 597419.630123107 1671765.52377785 1041036.37463382 769665.368169286 1199942.2731607 1940499.85516812 589144.879764448 1058111.96572657 898111.627431672 640461.929382155 1146055.71700331 945367.678093835 376602.494274957 692574.818826942 992284.149035233 736005.948053439 1230168.84014077 357110.71989753 993106.596106952 114775.985024045 95058.4841892626 1138836.65305633 1100412.53994016 524481.653407103 184582.699416254 721212.241428459 1157631.79242936 1052496.85497908 510397.481942926 1366623.32373066 660535.451221284 502273.425391319 1648287.48946050 295303.571435926 438631.606135904 970069.823455943 1292038.13124729 1388968.40466082 1203714.70332042 558421.524183972 1389393.30978652 310658.713894447 1310945.06692909 1171567.06405334 361833.42931834 1521480.08267206 3452623.70578814 1406477.86824060 4310016.59252558 2499757.29789461 647905.7845964 1835305.42831273 3856532.16233335 5124073.97620779 7880423.19221259 4446070.11609224 5247655.823008 8104342.35613795 12247192.3331702 9714956.56074427 10894202.4255905 7221266.5846078 9544516.5280517 4437532.94227832 4429861.63370099 3779479.83758634 4619690.76640284 1675753.6340196 2044379.50887423 2207332.94298558 1572004.26083542 1799610.57189926 1918875.5911798 1716324.80216407 3730095.01585854 1761937.83060554 2228994.74060865 215322.164741231 2089729.04220055 538350.333840088 2106268.11770727 1903770.37481665 1325290.37254458 1606359.31726496 2070720.76905799 1541192.94297049 1600457.69455671 5404265.86986823 4537938.71268050 6121115.33703187 5737425.97452594 5744181.75300287 6179119.32094536 10240802.9344199 8205723.44408447 10359984.1041269 9207899.79437586 7975645.36300857 8969541.4573498 538394.553922916 2752445.25722597 2794425.67264130 2994010.02925153 2743950.58585487 2996736.44381844 5214655.12024332 4064544.11203325 2569436.26483013 4306535.38004179 4101848.16094625 5865015.409916 5581663.98703021 3789471.37528836 5759434.586287 3946868.37054393 734440.394721588 766021.704222498 3285755.30660491 1951764.41084423 883650.669411028 2989765.05959286 22542095.3736257 2846438.60979909 1167071.98771030 3278582.80495985 3071086.96284389 2213041.63097205 1850726.66577362 2704659.95344644 Marked DrShin02_ID053 DrShin02_cmb_ID053 I Glutaric acid, 2-oxo- (1MEOX) (2TMS) 1488.7 418.33 Win033_C02 Glutaric acid, 2-oxo- (1MEOX) (2TMS) TRUE 11538266.5106566 12624966.5211261 12126167.8643104 14816450.9104288 10396441.8119510 21847420.5454525 12983170.0523210 17440843.5219345 18352624.9582994 18028280.6857163 18997368.9680774 25836505.3488276 16314378.4156414 22156948.4875564 14222371.6234026 30527264.6658393 22538195.4008355 12747402.2851807 20963439.9336546 15543946.3535996 15675526.2852767 15691988.9003689 19551294.4872615 25474144.9105218 44247581.3272687 41637523.2802228 29953663.1655685 43513670.5547361 27728025.3236636 42094587.2167453 23689584.3387932 9951649.37412393 15886179.6218164 12627537.5869406 11074008.4727771 14035174.5602451 22432842.1311359 15693477.6157642 27269857.0531007 25338407.6349731 23217024.2122325 18736616.2981210 17263079.5910618 12726908.3529240 13005301.4791860 14350486.6443612 9426250.72766672 18127412.3153204 16348684.3328073 15805611.1285891 13671440.2274024 18550866.5520750 12506065.9601158 13641954.5754089 7072110.68554092 11001670.3600862 6452032.43783882 11030897.0511464 17577641.0213081 13958214.6394119 19733548.2997146 16692323.2549552 17842995.2006832 28641548.8454774 15654861.9293319 19609110.9935197 26499649.1185076 7088733.14260463 13262705.6600883 20872585.9573803 13133171.5045918 22096943.3938796 16735826.1149397 17961635.1748081 16801504.7908468 14374898.7879223 18814524.8344839 12992305.5605778 12475269.8877811 10771672.0791822 9802769.85728433 15083310.6639699 14258500.9548059 4113689.59677167 5228750.21812509 13861003.8959421 10817573.7147961 10028318.8982731 14876991.9910487 23824484.5628787 10046501.6443149 19264465.3549158 21677490.2741419 9983526.65976448 37562517.2233363 15695408.9851171 23228826.9075505 28429659.3402975 7213776.59362826 14135027.3115498 13297899.2070475 22609936.5051318 7306815.21819384 15942954.4497337 8823553.22891561 5338789.53598738 3829290.67998453 872660.14728513 6267364.90738472 4942103.13594708 4715108.14271825 7790840.52192345 18498430.7136788 26995920.2395626 11265586.3208308 11260224.4261413 14809734.4039449 12959720.7252159 20426381.9588396 19828776.75123 10779471.8291414 9769208.95703166 22854959.6878883 13539541.3022812 25484581.7062416 13879203.3830753 17558483.6618972 20450864.5774989 18885988.6922498 37539255.0360002 11051242.4867969 11665652.5654801 11880380.6330628 16993946.5301381 28360145.6691637 27850531.1090728 65779021.5139238 49338585.9118858 8720449.80813579 12414309.8859562 19338511.1280751 9747127.00535768 4704294.32361135 7163520.3107645 5377626.41228012 4764486.43781358 4850883.82228142 6839382.89719498 6742628.11696535 1885970.11604501 3465633.43973716 2266576.9336644 3070685.63056342 2151567.32909807 1298305.60247084 779087.258561036 886156.874561569 1269764.2486027 4438357.55281979 1663017.41047654 4176511.05550758 5577501.5117733 5990709.05764922 9182997.43254416 11202485.7270967 12335770.4410739 unclassified DrShin02_ID054 DrShin02_cmb_ID054 U 1497.1 420.49 Win033_C03 FALSE 2014289.32087511 1507775.52395974 1668544.30606806 2191407.24123695 1679591.41647314 1535479.34575603 1478208.70512495 1640062.75759533 1528669.21800329 1969460.61244709 1687777.02680056 2404048.08170513 1343002.50618985 1963265.71419080 1654873.50845293 2312499.55831395 1940461.50750185 1107382.14698701 2322080.61481246 1654992.06330049 2550928.13505922 2142001.14131418 2622558.1303698 2773184.96917047 5197220.68843698 4274714.4158892 4178665.97497383 4974040.96842864 3314187.84582862 3988417.11971342 1689032.10379487 1706212.69942985 1525538.62781685 644771.138367604 1492747.37815384 1227401.94692378 2820342.35418928 2337316.72175421 2125599.95791831 2215823.4015539 2718579.10574289 1638895.14506379 2254246.40066136 1633727.63496614 1919147.66585320 1931204.27017654 1374333.18275763 1571121.27289177 1855356.86579239 2089210.13191288 2751285.35852280 2383800.67921163 1952179.47990564 1616554.66762718 1192724.04567396 1687676.41287318 1218580.60965588 412248.275842268 1144046.28474011 2844662.26432408 1198823.89879367 1447336.90568818 1295803.30653208 2296307.1563713 1936989.24357614 1779518.19028731 2249741.35712026 1974352.37174908 2258901.95755133 1786379.28098674 1658213.91394205 3454677.26358392 3263029.09214605 3425700.67592889 3811294.43779012 2890349.8952665 1625981.35003231 2164067.19071771 1839289.04007618 2233536.04401640 1418338.01660944 1260503.27320282 2237936.25250167 6962187.17897423 6339770.06465241 6993995.39492767 8765434.60750926 5856550.5441141 8393067.91317657 8321080.37788897 10783384.0819743 11662366.1472739 9736891.76562893 7373148.29229755 11631057.8851660 13798182.8230538 11769689.2114481 13443714.6908735 13189306.7538989 12371446.5378704 14802020.3224460 10749260.4680481 8120064.96152612 13535851.3854511 8766524.50129643 12343600.2573019 7257686.07289437 30856890.1833158 5819291.65537953 7317778.43766217 6488034.28451245 8503327.73730257 6905983.77201361 7095276.20495252 4358852.73310665 8844430.19566674 4863553.39261943 7091925.86502378 9041129.22639965 10809168.6294764 12223486.9743283 12862463.4747926 8531307.5995046 9695669.93073143 9957442.27227345 8905868.64575567 10186362.7190732 9992277.32287696 9191015.8639371 10899836.0112459 9068676.72631513 10103906.4722042 10365306.3690358 12642526.0848094 12241153.4264819 15334841.6319968 7715438.99520229 12434114.0097747 8602662.32581556 9011193.8338444 6605560.96373662 17074524.3676650 13456821.2882018 12980087.3123290 12684899.2715910 12039235.1277175 12565241.1051087 10278036.1129844 9577798.75832285 11993324.9711967 10899681.5357425 7322876.34070369 6276052.9743543 7524575.02786396 6567627.22011885 5669057.841425 4040756.43204563 6115714.94501609 2699046.68972365 4790197.57867068 5322826.60687442 6110376.96321846 6451676.13744757 6726993.89794846 7857077.99494496 8659436.60245655 unclassified DrShin02_ID055 DrShin02_cmb_ID055 U 1505.1 422.52 Win034_C01 FALSE 3403678.1478856 4444602.02008974 3043763.65747254 3474249.40474723 6376070.09685289 3961652.62424667 5133270.10087176 3352769.08277991 2719867.17441461 3573814.66505221 4465640.40295141 2998726.12524195 6625059.71437637 7227458.50240771 8535314.19829889 3068421.57538207 8618494.76911092 8529557.89290725 4302778.91367617 6948014.75386591 6975204.94410696 3352844.02968768 3054718.406842 2985397.18770077 4266606.47137956 3864311.30495084 3684789.06050668 5006814.2640645 11019863.8526455 4316572.60568645 2722560.37932725 5902321.1116587 4505030.13711948 1053775.59794125 5034578.77467713 5919566.85285028 5692533.51056246 2369585.61898485 3198719.2373836 9586966.54902616 6220247.21758271 5596911.21289421 3848625.13098935 3786257.48305604 6171958.84225582 5503748.94964266 1689577.33342015 2804723.469262 3048982.85321827 2142429.34117184 3043090.92710642 8285150.17018713 5415668.91413767 1621022.26746324 1234580.64009356 1835085.70261756 923641.767841266 1526432.91874583 5446031.43615447 3660996.88180035 3915922.74369565 1390824.77220007 1681663.3296066 3390796.15011254 10178239.6358285 6034896.93135473 5068673.0259883 4219112.1669101 4336525.17947214 4795085.72186538 5520186.63458078 7791307.5080248 11043419.0166587 9871817.17056669 11882561.5791522 7429700.57266458 8044898.37601774 5090161.94217431 5912186.09756934 9765568.74153894 15117757.1805169 6650983.59989987 10566380.3260954 969370.091854865 1766062.80502226 1949223.29920173 1061590.38420406 1886271.06715765 2135039.55104891 5606841.85599858 1526149.16301116 3594683.46890565 1883622.99013377 2210392.47103826 5907546.29793892 4466460.82976385 4292211.20974002 4792978.74847897 2855023.57133855 3066093.90955969 3745453.10445949 2528461.78419842 3460253.94612266 4290228.61031895 2199116.96346997 2586210.61464456 993498.59483111 3295738.47681542 358.584823222590 605665.981557796 1381560.93818415 1818623.87462124 1666238.06412333 2188634.70850799 726467.307464011 1976868.78343631 1127946.81644980 956420.641966334 5142551.32508932 2944555.86064829 1858680.92579804 2778653.19005854 3157715.27001732 2548601.91337748 5180671.30223417 4852910.15275141 4294961.14326515 3411371.46553646 2276007.33589612 2685163.37426435 3399106.26178791 2267921.56882310 5037245.5571683 6606701.08770791 3300614.72378363 3820836.58289244 1382136.23591738 3012288.19090841 2606229.61230553 3550197.53474573 2285408.22270641 4126577.82361044 2834660.77829011 5386060.49384098 5945524.5260163 3165928.26504456 3735711.03579769 5476075.01727885 4772932.00801127 1232936.48605513 1965483.1396218 1202546.28787278 1286207.78221591 1625623.17874965 604733.487282261 1512880.46955600 1009890.92355258 895206.175890309 167197.491666695 900905.141907136 2316307.74568329 2655726.53112582 2859308.76835976 2784379.70691297 3250934.35398348 1924592.29861922 Marked_M DrShin02_ID056 DrShin02_cmb_ID056 M1 M000000_A161003-101_MST_1607.9_EITTMS_ 1516.5 425.34 Win034_C02 M000000_A161003-101_MST_1607.9_EITTMS_ FALSE 22152761.1448083 16128500.4104015 15337107.4159575 11536029.9381362 18036908.6184933 7484510.90242356 15169020.4015211 11811825.7628163 18547486.3401099 17906647.1275941 24791173.1349299 16089126.6934148 23072159.4387711 19722468.6497616 11470931.8947893 18141193.8906718 10616333.0591576 20547825.0985481 13573857.1031674 12569032.5066046 12355063.7169182 7928523.04855327 24474332.61574 22325535.3342799 44542470.7060356 20181490.958283 28380874.6898423 38454932.9419233 24986948.9723319 29861349.3006658 10569544.1953812 8619091.92264343 13281572.9881691 8286067.74526927 14538631.1917504 17684469.3041988 18592753.4857361 8356381.21214344 14079950.1777752 15651910.8933086 11849475.5112473 20618362.1274834 16007311.046761 10811552.2001853 16841986.5975688 14891607.4380441 9361320.52557863 16797428.0632552 13757052.8928969 22286235.4933075 7394312.79803093 13815937.1209578 11044114.2308733 10955155.7478692 5039177.38699754 14408317.0571641 4433202.24329445 4820557.75121669 9407424.8050461 39973080.0734324 8785093.69080235 9035627.57504246 6460210.92823423 19643890.3375938 21534954.167608 16779216.5566429 25297328.774502 9415327.87847585 15862139.0374375 30031872.2568519 19914885.0825395 28250694.5471131 46928518.2984385 33657841.1249495 33254074.2111307 32965897.1611786 24169106.3403360 34047521.9474199 15969171.0092175 27901533.74337 80946195.2346527 19994904.355819 48344422.6879307 117589.034321301 68186.7463267493 222506.353339271 111222.390139788 44127.2158212078 19836.1961890564 354351.489593461 123259.120159109 476139.904352719 137846.968921914 79685.7729804182 453356.250954493 113794.346230823 117084.409206898 210855.688594146 59049.565456693 50163.6739254628 214416.641564893 64558.5706677144 32348.8482560238 721647.113733896 68853.9012929724 141436.143379438 227598.170720042 1151233.47021438 632962.37636182 556473.651607398 362484.848391683 703194.61719856 142969.179801500 31637.2091426485 77289.4773378112 110087.747561083 28838.4786000026 44565.5767783085 921550.938023382 73094.4395961548 109569.851132704 52653.1162671809 75176.7022348661 214133.981564419 355753.709176879 61269.2391918333 92626.5610493898 8469.34400457398 278023.710370868 432431.958976345 237063.886125736 223385.387131442 37835.11005268 222378.957650034 234729.301368550 347865.642239243 162345.395565117 286521.314102637 166642.337973608 56900.5705516927 2518.97481793134 113480.558137544 127420.036922629 488091.627272104 123278.310090089 130347.662980158 189865.598915912 989883.535090628 269764.422441693 79618.010224801 397740.312514543 72032.9438494359 10461.3016661926 46264.7924222979 84154.63788948 360340.475611476 71790.1171835268 350875.863974812 142548.743377064 46208.3377579449 37456.6395255576 23723.9186743844 648441.68717608 82450.323320709 122077.721573836 67419.5423878173 unclassified DrShin02_ID060 DrShin02_cmb_ID058 U 1543.1 431.78 Win035_C04 FALSE 702521.076180741 535055.516732898 374411.134629487 330216.060626885 843038.91609159 6832845.31320775 1042175.61680559 748944.725591721 2369.04380795438 480166.662573372 706360.778979962 493449.637531194 1640221.68345192 1166837.95970400 1990617.64726395 1304569.54691262 978794.36134272 1245280.84032049 926964.163476931 1288430.06999814 1607788.26780573 557277.78396858 658694.819054861 943250.0559229 1386472.89972015 1383579.21843681 1423352.73327642 1733656.2924097 2287858.55238764 1758485.45944841 493979.098653133 1211464.71099722 657139.228193238 166467.940715304 713029.899994158 863123.490973912 747478.658260597 608484.561737112 804713.041485933 1245653.25510868 819517.51859986 1134526.69796254 395845.457332757 1707580.36328985 630479.742468434 991341.32488725 183906.267402348 344174.77828355 641174.226629636 2439.54628136601 796201.068122248 885471.983963144 914597.887591731 168369.696188365 178174.119057184 203361.724028875 151602.996940643 3007249.44711302 506825.659044396 1098620.23050120 795840.26899123 956467.90170433 858626.386836139 703848.761543463 2194740.54712859 1088628.22164916 864837.315914724 1520.68542141971 2943.76330590518 1049668.58641214 1797135.60918234 2692474.37682329 3065951.88849654 2722237.60529964 2373930.06771562 1617799.97142694 2714151.13894691 1639069.83118937 1887661.76482760 2207932.51905896 1493474.4325773 2067042.16792368 1993562.49429795 5524737.25395751 12145837.6987659 9458256.73479918 6884631.7286712 12045532.2195565 11760577.8455647 66899366.7142944 6035579.04705172 18278116.7753449 5585707.01377576 9429569.444866 78779905.5784315 13295009.8875697 13082174.8496047 8136490.05799472 6403592.52762437 9268441.02880355 22256469.8397818 11141000.0449405 17738602.7502974 18034422.8446760 14446740.6117129 14970145.7500757 1704005.69075371 1968074.78571877 1041762.03901050 1007729.48268948 1325618.22666484 1359402.91769334 10720516.0190137 8200025.8831944 5004917.19812775 9762274.45027653 6051207.20606735 2853549.47780171 9050970.67452859 10531312.1695268 6255969.86148644 14509661.3529243 10198464.1303946 10659044.1057562 19904417.2351388 9507555.07029082 20324412.3088818 13091153.2430428 11293960.0709380 15571684.6587642 12687466.0111332 11837572.426981 27086568.9353032 27187793.6590849 8449212.23576405 8040762.23987556 14362313.6789992 7899617.74916612 8684764.97825115 18520166.7850410 7422381.270924 9628410.3654426 12812888.6988299 20781976.2741636 15545259.2620815 8740479.41541744 13885865.7412496 22746384.1889174 21198006.9738407 4460229.60841617 8572442.50598476 10496254.8312189 14381654.522601 12833165.8297842 875625.598081388 4761737.82724416 2857684.42105403 1483697.43752566 316705.6190006 1659096.34539998 15882231.4425628 14713862.4326846 18235030.3016802 13506978.6666627 15839372.4758728 8828614.01435324 Marked DrShin02_ID061 DrShin02_cmb_ID059 I Phenylalanine, DL- (2TMS) 1552.9 434.24 Win036_C01 Phenylalanine, DL- (2TMS) TRUE 12486579.9832980 11099982.9368512 11120308.4821272 11788260.2899224 13021284.4917572 9072942.92228542 10802103.3875972 11346051.1008993 11418015.9542507 12528093.8233568 12535828.5547791 12724468.2503613 13761426.7809668 14144264.4891923 12225432.2789346 13048302.9984091 12290366.2431553 10394655.8486819 15934279.6960839 12361037.8329870 15122487.9622125 11001225.0360072 15014864.1301254 16488836.5733826 27258438.1391284 21402353.1696885 20791197.5763882 24433602.5261401 19167296.1985833 23309775.2200684 11957058.4294969 10681459.8773675 11113615.2662209 5047805.07703096 10083031.6413967 9483802.89311615 16165301.8028433 9210953.10975377 14503484.2318434 15732483.9188172 14749288.9556511 16226123.5852005 14373759.2145281 9073472.41745094 12789148.2173645 14517560.7372784 7845487.29514185 11106001.1100061 12430067.0274147 12255586.5091495 11777236.3292113 14257020.2335922 12921417.5578650 9683672.66195598 5956078.85712622 9049092.9922819 4453143.49895871 5091864.1565812 11421389.1459948 14530577.8099045 11405926.4303833 8073338.29282352 9755684.57089275 15374917.0293008 17608196.5478931 12935006.4389749 17045185.8224128 9606522.5776729 11973275.7242819 14976854.3898785 12301948.2679977 19050575.2518502 18086366.8889681 18283050.5399057 20002394.3592107 16535788.7095706 13125645.5759602 15490393.3231069 10382296.4747940 16748179.4540316 19841840.6260966 12720767.8462374 17654410.8683833 6236344.38849016 4070208.23525947 6628818.92019418 5305396.80627658 4237014.48018059 7703304.03015368 7291151.76335397 6410344.98726308 8661824.5608054 6726680.52233826 6606447.37196994 9377924.24276674 9386809.20470718 10447512.6912013 9465047.59791395 7531177.48616205 8781894.39618577 10941029.8612349 8906392.61090336 9423914.3134702 10018812.8888135 7710779.1158945 8535315.14223578 4871812.20085022 16437868.1456511 6234557.73665498 5246299.93323751 5732055.87374909 9044970.63120125 7497555.02696202 9813160.4270168 3371559.92697911 5885175.13221179 3979861.64606184 5956323.81606418 6468743.86644966 5842305.42377721 6395854.60442186 5778606.1206959 6243928.18623218 6575172.82597296 9557280.10847964 10570835.5136223 8324065.3029253 9291646.88161464 8250276.39125763 8287089.84527914 8264126.90194646 8098550.67765936 9033684.68646637 11211892.8945373 9777291.2810992 10562660.2980520 5909511.11838428 8719356.09357326 7193473.93664412 8871693.85959687 7422248.95033809 9013917.55567092 8250699.1196907 9732817.21721434 10098438.1317977 7443029.26790029 7888843.39557205 8997320.84108983 8475841.66285395 6537168.70135827 7667096.60992093 6182938.06433903 2911604.16943053 3185656.0173833 5209002.9164096 4396216.2694111 3888091.28448138 4012986.40772071 3818945.25135844 3859373.72196712 6438269.88463087 8076292.92299845 8510269.55674796 6155474.55764212 6774142.87815987 6359599.15728238 Marked DrShin02_ID062 DrShin02_cmb_ID060 I Propane, 1,3-diamino- (4TMS) 1572.9 439.12 Win037_C01 Propane, 1,3-diamino- (4TMS) TRUE 328652.603993831 212059.899355469 434600.164538288 247169.835147607 321524.962750036 1650927.76429879 302247.119362281 202085.242084987 936156.393915894 360598.979403171 252476.822049984 422891.767727315 373117.046633492 569134.118485081 444495.508584737 334249.16720982 251923.853682477 270045.89664169 378556.645902371 346689.504067314 638127.534537601 256234.384995876 479419.826863599 1030330.05168158 1129904.52526157 1321741.10475838 849652.086508836 856562.932083967 934510.255802635 1073733.33276646 222893.086609826 251171.08805246 185776.076580749 24928.5529522242 137297.050662046 346474.61322553 535318.089729008 348143.666049609 353812.271466757 184672.011917730 312516.162778884 352230.615594388 313629.356058942 358403.834617712 220699.238246284 320615.719345036 223391.159601475 205357.422916752 470199.238687877 798734.028831278 773926.948880619 278098.143982954 414902.903027497 524031.492342165 59111.9852994877 195686.343890738 153541.893691089 126385.053439380 119689.697446819 442705.13650613 279571.029596693 196739.838009210 275485.498465424 297941.904592846 125556.127895673 304749.300219049 655738.35023995 115739.109002173 989918.409927216 385779.199759374 1078209.29074483 1356441.21016738 1276499.67104111 1741001.03650065 862368.620002304 346480.53726027 542863.203504734 626860.289756431 407566.098978718 799735.852734501 541687.311559787 255594.811522775 584557.841457427 627104.245003763 325104.920132011 699297.884423716 879624.63419164 106958.087221309 935085.02381754 1473058.80357584 815310.885068948 1046879.89597955 723453.97997388 735187.896606576 1742514.81897935 1041161.45650398 1050083.48273158 1200757.37165837 1026443.70902708 914801.595113891 1517374.43899885 1098060.91279221 999987.585458089 1320063.06649399 1237259.94886777 1542094.50688755 513905.489255517 467142.319343922 171915.403464696 553390.570885799 595649.172879009 724076.795260803 735942.793531344 839221.236182823 383207.72501013 765004.60967532 427972.971235286 648232.323314689 1054223.64050978 1201123.88368406 1034936.11300001 1374141.55933228 1261166.27290746 1252380.95261577 1531397.63008779 1393774.09402334 1120618.71594524 1201034.96579855 1204225.85901685 1402082.32068842 1267553.95891912 1263912.92378080 1409972.63840407 1619496.91190911 1363139.82202078 1746410.70660632 1174108.13141600 1239567.21366030 1116326.01530714 1030146.48389118 470817.680291897 1271431.71328715 987745.473361375 1121855.26258262 1473626.16991564 1225820.63549713 939419.55197762 898295.156736583 886105.24825462 803438.949567704 744070.180977758 611502.925684403 503406.484277483 593896.973108762 373470.640423562 359891.015145182 338191.632506336 281937.127385674 276968.298299814 329883.018213428 750387.109323187 743320.682704822 826894.619596438 1044564.06842346 1067869.71023067 791690.363199755 Marked DrShin02_ID063 DrShin02_cmb_ID061 A2 Ribose, D- (1MEOX) (4TMS) 1581.5 441.24 Win037_C02 Ribose, D- (1MEOX) (4TMS) TRUE 13063304.9377992 11616628.3564130 15056420.1596341 18283326.7525715 14764517.5867604 28863712.9176911 13458400.2941500 17350061.4603043 15789306.3495042 20728934.9218369 17449981.7617539 24382604.5084215 17555997.8333824 20318833.0124956 17729965.8723352 23771285.6791381 15167717.2525872 13047170.3893081 22083766.3224431 19083214.0351786 15833775.0908833 14239731.1285281 18736919.0976506 26878972.5473398 33696755.0978225 36646316.5636034 31747925.0396951 37284957.3068048 23629034.3720564 34319290.1261446 19210788.2489280 12935373.4134233 14199796.3051305 12373166.6967867 11772267.5696340 12081333.6416982 22306927.5888692 18104171.7586401 28566999.643637 21322094.2073114 22302918.4918753 18491897.5783631 15632836.2872909 24170608.3773715 14420350.0878992 13711456.3331360 11922335.2839400 16097012.9840474 19967691.4056772 18773571.9757076 18451823.3910593 19261589.1801023 15506264.1257761 15903995.9095084 8340134.4928279 10220581.3327483 6125505.53780577 13610404.5519421 11295107.3084068 18650891.3935062 14626538.4411531 19704788.5782418 19598961.3575976 23284914.7087548 18377066.7094607 17195982.9699037 21331310.3180663 11276933.9944548 14828517.1350318 18526596.6897565 17559795.1979053 24471076.3049864 20117967.3641968 20472500.9984203 19181765.8253692 17393917.6219801 20679083.5091583 18106424.0359029 14323285.0841559 17071408.7470143 15898891.0993907 15655028.8462620 14890217.3030536 3295886.65671345 3035371.56207375 4392425.01773921 4562728.52629307 3816681.86631300 5999248.88486082 11029956.5447017 3576272.30634668 4520977.13798407 4128312.61914084 3713826.45602636 10777880.0244688 5317940.6957032 7592403.12951727 6315741.70953173 4854792.82380771 4176014.89769384 8474270.24854016 7975169.4174193 9723411.95815487 6535775.49479616 8267118.55248385 7523601.14990238 2217989.41251439 9555622.4788553 2529960.9765424 3016339.20370491 2813325.46012009 3004990.02480380 3709139.90860489 3570775.99151985 1910761.02116211 2912579.37070635 2115422.75753466 4159244.64005970 5815916.86811778 6552952.05192005 5245297.37844072 4914117.35168813 6141529.58253079 5653358.91829838 6308033.89177016 6378396.37739768 6391833.89041505 10206276.4189641 5884862.28332171 6219877.05940075 5222225.57130213 4917726.65017794 5187015.07323502 5828453.28042032 6450946.82623705 7924438.4483428 6142857.20021428 5312463.23222737 4397255.60887088 4963371.16230134 4157285.18386451 4530036.17289174 5722054.72192199 6082646.82027972 7436857.70787756 5067172.1302291 5993321.54785668 3894672.16717673 3371326.65767994 3672527.05131595 3678106.70108336 2886488.22192045 2759408.57072374 2614347.24999276 1599935.46240603 1381036.33904126 1805399.36123164 1044229.84127132 174973.567539899 940831.24531146 3421695.41607585 3089593.31607173 3626379.89313130 4035560.8451235 4326031.82590506 3382376.26375474 unclassified DrShin02_ID064 DrShin02_cmb_ID062 U 1591.3 443.57 Win038_C01 FALSE 786397.865295895 683077.709677178 632537.532332422 777131.331247124 706435.638167142 659959.928603841 744165.499674819 839046.930790625 733496.047031441 994087.86388726 1026563.41661244 721786.832503377 873870.32057235 773171.354191995 661413.702208891 1088306.32652484 823399.725305919 701958.864760068 1088485.83463525 850301.850070688 554059.585669299 524751.166301984 703329.205122756 846757.47687195 1458306.08741074 671743.189595718 1173984.79739213 1314583.93370445 802693.14915435 1091883.40293841 767497.790969141 519119.005121598 642295.35401513 302760.028919548 613833.360387287 586069.366753029 898608.065474684 631410.786523896 1216951.15272911 1025738.62055832 835887.46879239 724017.932917961 654858.598908333 322742.671052226 504923.138917654 586421.804395232 314834.856464259 572620.687222512 652097.096611201 478044.316695097 571728.443727382 842754.142765248 767484.877492632 479385.522476028 414617.393466049 513082.399631612 210527.507202023 433860.128617674 717742.843790448 573745.251281627 538190.595996728 327838.099965855 536012.083107272 996446.988864215 702369.642316614 758109.795269241 1022781.16520609 256309.644511240 429959.469347619 896916.339645792 696091.662911421 769193.452807646 784975.12505812 566211.643988571 840330.185508957 468777.165794196 906646.414802148 774198.781939641 431416.773152952 594242.053008921 481101.66748747 680933.162020977 764197.423670474 330947.090637893 134965.522583405 483045.784391969 378597.621052299 254969.914425695 408970.648406814 544158.91974758 431442.683781959 413938.887972073 414056.494798751 316550.474799895 279714.542873333 314094.689977543 373678.897564766 510990.150913842 477448.353750821 423065.45901865 384913.549455177 331268.570913490 295803.491686201 345238.904433762 629501.06277882 368740.663690592 143633.691144577 80293.3690531045 144483.224785178 77402.2912064971 179728.295191720 229501.446263783 349373.891662928 376723.869548452 97426.3865473336 496496.227609184 194352.774996149 371463.942539639 672181.104986109 506283.833749169 440655.959279304 686132.05862121 475236.534351359 894329.077480879 745693.03882744 751574.555461561 386450.317048162 409982.458295067 463976.62749177 356535.253544822 301240.787845549 333459.708255476 717672.688643309 598001.118415027 527225.383814824 681661.316014268 515700.997476999 632783.583660886 370881.52913466 551874.987194156 482316.948394623 475526.782591173 192140.385099787 324205.409146965 306974.069961394 576519.325769897 296959.853273017 404876.828058223 462213.710436685 276884.243457381 273437.940194067 288380.670958631 274393.831155481 131784.13159864 98489.93100341 97110.9311777282 146956.558212321 177007.104795631 484741.350610246 149033.052059983 362104.595637129 287219.740453652 298119.118433264 485234.044886666 653330.824273565 372554.125819059 unclassified DrShin02_ID065 DrShin02_cmb_ID063 U 1598.3 445.32 Win038_C02 FALSE 2269291.70694232 2866741.15431376 2276363.49718756 2323184.1927999 2857375.48494302 999126.053248674 2818483.04163592 2203758.10556178 2330631.51155408 3256245.19379250 5851798.14988057 2455156.57914726 4337648.58877729 2903068.18598722 1789020.97414096 3263281.12244396 2197890.40347849 2115680.02649344 2787141.46956651 2661535.67075035 1521468.25117737 1408841.17422167 3140389.78287998 2127456.54809994 6698314.08001157 3118039.91261528 5821469.02620568 5809736.80200376 3951623.04949297 4872531.04978189 2589522.69985219 1088764.94826905 3524394.48316178 1352315.59860671 3248554.64446003 2128704.72494086 2654291.35691187 1685732.22680656 3217489.55938803 3412776.18842792 3380974.21200825 3265875.95772629 3688630.37662875 407439.467419349 2278323.31440518 3451684.60392447 1621849.34044473 2619306.44409985 2510477.92547175 2311936.77113343 1702975.40608484 3356808.95854268 2513278.57773743 2404718.47101643 1477869.54728524 2380299.18908112 806313.252303016 562663.767150892 1768305.67245539 1783312.659181 2639659.37682854 1300060.94736498 1481894.30534855 4277730.26877002 4326016.0975148 3033949.46652807 3864160.40606644 262175.770603378 1224667.94043130 2699856.39998008 2274169.00189615 1966699.75632247 1198387.9765678 1742993.42923661 1675683.80598463 1119018.41974489 2618620.54795334 2426590.67389310 1754042.29659424 1555575.01609025 1983252.33369018 1861665.93441605 3417978.68783561 14119.1099893504 126528.173165534 82543.5348458556 17240.6910085293 35710.5844736437 1318.29837391201 57072.6687269018 89323.9959479875 117585.205679323 83065.7265260278 5334.47783682166 45268.0676707127 62028.2590611506 109893.586112186 73943.7252454773 39477.8583742471 11188.1787534253 273083.360952154 71272.9811493298 187848.490808479 65067.4942968119 336657.219825996 19563.7409724374 187069.212951469 138384.212926687 89016.7443298157 31259.3506821836 80363.96285548 152974.463552169 21524.7505701152 1711.66859829477 1820.97615208228 60371.7764046155 140818.349485505 35747.1122251757 10164.9957228758 17493.4668974180 106567.858029600 10562.8414048096 34456.3653058722 134796.796883412 585049.311949103 658615.356881377 35723.7537714949 158126.961036593 377134.873979106 164217.173515029 18964.337413288 51526.0116451054 23825.9827459132 119987.052077162 87903.7725566912 48634.319860708 56719.2028530041 443384.363584856 116685.932384639 118423.308019074 581107.650109289 2525.46517888028 118360.954201111 202833.456571842 83720.7828109545 90698.0123779104 71131.076571225 25106.9084948402 227135.643468526 60712.1876763371 11956.4103261541 15438.4493924477 7100.22427832079 10207.5839446164 37060.6189629772 43219.1552948953 61452.7611375167 79315.6736991552 147130.849516854 7388.6919273184 58609.9711927407 169739.652703076 87838.243255329 182381.132154534 173406.407102709 70175.3964518915 unclassified DrShin02_ID066 DrShin02_cmb_ID064 U 1603.3 446.52 Win038_C03 FALSE 796606.222354238 463250.061621382 630594.056687342 899744.482169284 684194.114133088 407621.271701841 486275.521180108 804389.222328127 928336.475075861 904736.864208286 761523.399110002 972887.54424296 852300.764311899 814490.024106409 858189.430970444 898212.081282299 864659.219872804 716846.420743371 1094694.33741864 691994.328512438 1044642.21291168 767950.762619556 1292411.09932052 1326431.24501753 1938705.62070324 1779508.77758755 1282021.51926464 1714073.06308217 1348072.33857915 1670021.76493037 777984.477527562 606601.965699686 732921.748188899 485540.634130873 375888.869389407 549936.979463224 1218167.21609915 900157.986804719 1061785.15992639 787510.975478978 689553.632784235 718651.988842745 1012800.08366167 533441.510954915 500767.9930923 587403.473906378 639882.359675872 759742.739596426 926195.314358817 1237921.41311496 941263.96058731 834574.773748065 857142.470864304 544423.010730173 479855.018444184 349125.556849834 339332.503819362 279518.749035657 433655.588321117 1190790.95678015 512464.400760751 1165600.54187753 670889.988566633 933090.126005593 1126621.22181285 540177.999166407 1217623.43650886 837310.830312843 1188585.05739123 1015687.22355522 669843.678578809 1371126.84924877 1338566.74431301 1803026.84605205 1857822.20489848 1771946.53698256 853031.746599636 1116892.82254820 598222.828990086 1235803.69961169 1196183.14857507 602064.319825107 1224021.01498677 226323.699449363 39796.5474113644 210847.879095831 253875.744896277 132753.597087798 458190.343075258 321089.449789157 160416.572529337 622071.208903695 308411.047471707 335573.919650894 504364.081821161 555378.927913773 498981.918175898 633550.354244525 223595.864514502 438726.216137769 549978.524917271 564788.572424516 564959.457939501 502455.599002811 368753.108723803 612725.885894466 181935.041180363 199098.003916889 46675.5135642625 180938.198319537 55157.4750194048 17254.7271457653 184006.356300161 58768.8345487428 162149.961442496 133290.041102164 247125.012394356 265788.550651163 350064.966346025 333630.387522195 84982.9041247926 372512.862867488 218383.992249488 254796.257577755 765070.105823924 119915.124290697 519219.57699817 444099.340908609 406184.505830901 440110.171042459 525161.451381718 443285.895811186 689718.596528749 925339.156737389 561916.812086584 806071.808211022 175459.724000634 265744.061510697 227280.971757587 425465.255513553 299051.089056244 290051.271466782 309974.737654718 367710.390770429 158820.683640845 262588.829063671 286753.592114444 565528.464132265 288407.138711111 169311.490880750 281773.977808974 176449.725449462 151823.458837795 74292.8611101351 108142.510840226 116856.957743143 20036.2259968911 57994.9652005218 37508.1736840016 87950.1437722168 196951.600729042 243494.643550064 308234.981477484 284028.613915534 420229.092342339 205791.107812526 Marked DrShin02_ID067 DrShin02_cmb_ID065 A2 EIGTMS_Suberic acid (2TMS) 1611.6 448.41 Win039_C01 EIGTMS_Suberic acid (2TMS) TRUE 1710958.92487100 1260786.16754102 214915.368494733 2259241.29275123 236216.863673865 2343621.76914408 1492475.98785594 1553689.60840149 1311327.62544183 356073.657987064 518868.761480994 129470.762596563 300253.136822985 1431839.06412128 260556.508758419 1680643.01037332 1787376.81497352 1210243.88565594 178401.375834649 1160773.55759504 1943330.49980292 1970586.38201854 2195991.41615218 72496.8479528275 1951133.79574491 2015817.51906733 358573.702697155 286332.713770799 493994.548172472 3064086.55452011 146949.653839493 118521.194129309 1030079.22042842 185805.157672866 1234433.41006648 272592.500735512 1936045.36310384 2264566.67566280 379787.584790507 1578585.04107127 307239.645573233 1221435.50808691 1737855.80414326 2800554.93437232 1738115.96267326 1526613.93609161 129658.181312187 1682100.54450922 2352505.91173180 2332169.82771463 350581.353922271 497589.038107393 208727.203119934 393155.580470220 173468.794310491 169422.937328161 69879.2755806138 410310.153740661 1045940.37070629 2070914.13988281 237456.532690113 401321.044357117 106961.034778188 364895.392919294 360144.547612207 1319108.71397484 337171.996874030 1805539.26841427 2555392.96315331 1467946.83490128 615233.856639955 596945.5691728 294631.577676685 378681.508695083 2544050.59990161 2538569.61561736 418931.686949219 604427.36670001 201356.457056461 2387179.0934912 214629.664040742 212293.452719170 1799999.31608235 765289.930308914 963246.182024455 924500.78260947 1358631.19119924 279304.678144449 1483222.96746278 47063.7271586758 1327097.81536326 1401467.62793732 1038315.10693148 1052719.66479685 604735.405239336 1796143.08333983 1573002.98183472 1906606.08831102 1459225.26419056 1699200.0452206 1566486.08636836 1600964.86377754 1776078.85474989 1321364.71796663 1991270.00041974 1990750.94734101 867995.636385511 33177.428568409 1113519.09817104 862537.553111846 1074667.14854885 1370161.89268734 682897.462812973 826642.591169574 451477.167124052 807851.735204781 526676.169586494 902303.731697977 1103260.46737554 1681147.82179862 1461128.28583384 1893452.07057023 1877468.48268476 1914860.30540893 1727152.60732527 1510333.02611456 1452257.62219181 1964095.98662073 1259231.95382104 1762668.24370399 1087333.15761085 1844829.36369644 1965610.72806361 2403012.00433193 1726306.86042734 2042127.68557514 933739.118482177 1880912.42292204 1623515.35628805 957222.407045045 1405808.80220966 1178761.15945743 1448324.14085792 1767915.08202771 1766518.38423677 1331877.00104647 1941363.40692464 1435200.89452526 1182148.44471225 1620341.14100416 1363921.97028574 798749.501356827 994208.432038705 722196.970145845 952387.94795103 635447.115164245 800353.873296811 653505.252467494 45164787.7616893 736015.282378409 996921.196919676 1051893.11776147 792698.591835262 1579688.26696550 1369961.70409623 1158275.56489333 unclassified DrShin02_ID068 DrShin02_cmb_ID066 U 1618.1 449.91 Win039_C02 FALSE 2185026.06819425 2263709.42505617 3367767.67305957 3542564.37846012 1729177.93609581 13554814.2806222 3399709.78608623 3432863.12054726 2751518.65291589 2124387.35162864 1617228.25334820 4042509.01003646 1832978.94517631 2673513.06459245 2774828.77518980 3246146.64164609 3062594.4293056 2319170.53944435 4581028.95465111 3825070.57638486 3026778.03229089 3266673.7905876 2897654.58089042 1832333.24388971 3568171.06603982 3307092.33764366 3267473.89309323 3599360.19345097 2678778.18280030 6917773.57596543 2246685.27576040 2111945.50796652 1717899.11323137 2210459.18526629 3784157.19172164 1885341.97206134 2851992.53032103 3167423.76412160 3305665.58977663 3293004.57643518 4801715.33395891 2035678.32532221 2256956.59920533 12071930.0031128 2542787.83516572 2681824.81372339 2689434.91104846 3872868.68305931 5483693.14729206 4263465.85010629 4356810.41539861 2053478.01451204 4181679.58257831 1679244.92199269 1508902.59468701 1325520.42876779 871779.898394311 10443999.5610973 1650926.33525243 3168627.04213509 2487587.06706789 3190331.55049228 3044016.68702911 4546154.24220821 1854115.06305694 4047382.98901327 2099765.48136673 2454067.40929241 3127139.91420535 2602652.63628932 3948843.58416444 3127309.35688171 1843608.0134068 2806740.94030080 2442487.68670753 2936024.73255465 3370200.55200882 2614408.35446672 8084127.41882433 3415292.88117433 1539969.24810845 2692574.94589570 2169527.25440281 1884396.93726777 1577117.86295851 1730670.62109305 444486.208369265 1075157.33675489 1238856.41103186 5840435.15808345 732647.317403004 975092.97424561 948487.379360958 169877.992413837 4218267.14637472 92607.3287488778 1188294.23494366 389870.681374718 785558.800005946 781765.333399373 7601023.93154647 3281275.05989012 1235091.05320928 8992038.57739263 3700338.76270361 2204083.22521562 159177.763495084 177961.524712515 769576.541215492 336905.771348731 1090310.66824106 930657.365313524 2615580.45357139 2538787.47597991 1331975.08183648 3465248.29761027 1177857.25914636 4802506.54284134 1389704.08238149 2335071.97126323 5643773.26264012 3193398.04446221 2711636.31732451 2183553.98281956 1044208.91932541 862022.231921675 1548939.15355384 451838.1944243 2176.83233999022 220622.027469716 2268809.4597807 1751310.51429038 774561.588004315 467490.739008590 690927.303868755 677327.992777086 6187878.44149294 1565462.90585824 2616690.29649627 1959233.93600866 1940021.7365052 3992526.25335551 3719182.34859816 3111138.02932125 2727334.53748731 15601488.1976461 3246143.17577204 3477111.62470195 2046672.66822091 3885766.73769822 2227488.31867055 2692974.45290131 1734917.71655923 1507249.75834986 914003.281061356 324825.731032883 459083.626729896 384044.220217958 101667.872731468 263539.419254698 1025529.14190836 626028.777447337 2237862.09492795 1074201.49994851 983674.153393278 1165702.31149171 unclassified DrShin02_ID069 DrShin02_cmb_ID067 U 1631.1 452.86 Win040_C01 FALSE 4234168.02806642 3267937.4636033 4806479.4773558 5975576.99752008 3469292.33177421 558273.740180725 3797315.43806254 7039882.79987499 5156657.02022867 6917373.67629472 5171754.15236809 1658355.07847210 4655542.82526249 4638322.68959304 609448.346005589 7389169.89732532 NA 2977312.38671625 6464379.39328438 3797868.38760575 580760.540354285 5034791.08033031 4258175.29931696 4733238.1267375 9587989.6531399 8110222.76017907 NA 9665907.33419858 4881973.72464816 9247745.72388297 5992749.49893645 2915567.80177792 5659638.72843576 1367949.85072496 522186.531660394 2659363.45704652 5967851.32636664 1186604.32618847 8995329.58658525 5393510.0498506 5743558.32210713 7008583.38852172 4928134.23108381 754325.548846108 3737746.80559775 3640717.17029865 3857459.82441815 5508749.93441865 1168064.71939418 5058624.61024621 1097753.68739770 5835161.34470199 4957561.31646873 5292781.48445727 3700130.72554057 3745201.16307129 2068336.71633721 175516.162582715 5598472.37663323 1176700.51647543 3683263.20179745 1301354.14887555 5217446.97423795 8979865.13985593 5905705.30712424 3762599.77849102 6540562.38704584 514674.07266438 3973014.01566905 7461278.8065659 3666822.10752713 4955498.86674991 829070.591220494 4213232.66320413 6774013.22911763 738591.815180342 4639810.34253985 4408031.32448029 685925.997135793 3671205.28900506 5063271.59738508 3267268.68478488 4033531.96958493 1680886.55570671 1882154.53595141 2079252.50956779 2903655.13774747 1583055.36603652 2085367.90396481 1859835.20351984 2570569.71886155 2190317.51256639 2848144.36120226 2447283.5066587 1605587.72868612 3637270.43903591 3362125.65579321 4004975.95745382 4480470.88688725 4226725.2849649 3680644.24992284 5078222.77178804 4345613.44357927 3061726.21770494 5162875.75761145 3750639.02648768 1954843.00487546 3302396.88017557 2697050.390712 1887296.86048188 1957570.33125070 1872970.35981545 1452395.12862746 2363222.161845 1792291.33045856 2493197.67964761 1513073.01300505 4333170.78593903 2787620.15423766 3548537.58347169 3770718.43032926 2717364.3190792 3134428.73299838 2954676.00879101 3027739.67136120 3705444.89130102 2614078.43536023 3689765.13566115 2230227.44568560 2672756.24018466 2700161.95276112 2678907.58887724 2509029.89035232 1865670.61947637 3834762.88005193 3831221.21686342 1875787.75110449 4886815.78492299 3454764.54573458 2127420.903351 4527428.57153245 3172142.36862005 3807145.99827178 2772954.76785527 3413940.15521410 4301827.00946262 4525829.80910936 2276896.91421902 1889531.97525203 3299620.7328304 2424844.28716493 1532516.91958958 1968221.24242430 1866372.60141557 1250713.82664568 718360.413013672 771106.1084009 1239914.45473442 6812962.67338949 972117.622186148 1057514.57362401 1703514.33708618 983646.81406134 2058447.90509671 2245271.67661024 2137946.43062472 Marked_M DrShin02_ID070 DrShin02_cmb_ID068 M1 M000000_A174005-101_MST_1742.1_EITTMS_ 1635.8 453.99 Win040_C02 M000000_A174005-101_MST_1742.1_EITTMS_ FALSE 7651917.869712 6726928.7967908 7637400.21150922 9463581.08541891 7763639.59989899 3769673.00122117 5424348.81966839 9253583.92356243 7282634.78624737 10319104.2917764 10603340.7713989 6066367.77389635 8945784.27006619 10009253.1009276 6148550.69275611 6223170.70886167 5969393.98917726 4672910.21449455 8898067.8025354 6250600.36165563 4272641.61847063 4770084.06925724 5816535.7966014 5573661.4242474 11502633.5739927 8815295.57556558 9241930.87142567 11651444.0939519 7976401.50216837 10219402.8942913 5840553.04160586 3444447.40476237 6764004.43622241 685769.370339922 3223482.31793554 3000732.48351327 8402540.94297931 2824371.12225343 8555597.54264648 11182774.7122726 14079408.465949 14414186.6403143 11911916.5291720 2752612.95466894 10778744.8579349 11124576.1052428 5123871.96455317 11575924.6224935 7108440.42919437 12050481.3826162 10063977.9584973 12985837.6912817 7576978.56898434 7704207.15056473 2802272.12724677 6207733.80221625 1125860.74170152 1239693.58461875 8599844.95496257 8889685.82066688 8263748.1125842 2282289.97903652 3792027.59120813 12096642.5236931 10362364.3926398 6563872.46260708 11702335.9786452 2585674.25283391 6445639.34518954 9829757.90391534 5091326.77855793 6496744.8387806 6295128.63954138 7763186.56146907 8125912.78134146 4894008.48233206 5843253.75674086 5482122.38531759 3681759.77685154 5570737.40771671 7874607.93915357 4249617.10643642 5772324.60762083 3520413.4664672 2405575.65590562 6466688.58812795 9916644.36808784 4557318.42752789 6923512.26367531 4325595.81098986 5911738.84331833 8868693.91744712 7459626.8305567 3737470.69625756 6287387.66706128 8081243.34398841 10698323.2811996 10889936.8743366 23619874.1812771 18250417.6122082 32928389.0297693 18847215.419471 17685419.9597246 23279089.2285649 17882602.7926533 13699206.6051516 8612509.76069921 23552815.6159692 11468659.4989863 10202075.6271490 11671399.7720212 11922001.2236521 13492906.0895932 10481357.3862737 3837580.01187541 14664600.8979503 3003902.11498819 9701877.9573166 3421167.18669150 6287199.02818408 11104072.5561374 11470679.7118426 5856727.84658594 6041822.42142268 5188626.11415867 6205382.51064478 2446084.1162011 5091472.1055707 2159943.34714753 5408668.21626714 902653.463903713 3062123.57758253 3085119.55691303 3913360.92203493 4815669.39346294 3692418.65264449 3364546.80406191 8859923.06532257 13067256.5273581 10782651.2918373 9558885.48929185 22931091.2685355 11146084.7934264 16375376.2394065 13117026.1455329 15153594.3234982 15272638.8199789 7920948.4460539 10906892.0993813 12966638.3542859 5544289.85174901 4401455.85159875 4475001.97968159 5126885.56515063 5231755.78279738 5355111.45521774 5185466.82237546 9394036.49151821 NA 664021.291371986 208749.999878599 2221738.49531296 225259.828009581 2412924.92358000 2391570.93636966 1304101.26658110 unclassified DrShin02_ID071 DrShin02_cmb_ID069 U 1641.9 455.38 Win040_C03 FALSE 681134.5127103 644490.51526114 616624.897311555 628617.095599507 738725.858028916 643100.686610574 555402.55482577 472792.842468002 616998.465108189 657482.76605887 886178.097493697 627143.290616868 909987.703447902 913390.755278222 924433.192697953 640898.60177809 519008.561618019 492736.043548809 899878.922781394 781277.687750482 672704.410963555 591555.204901357 870811.514088257 1479124.60204825 1581733.22878925 1306417.30259865 939278.373931614 1245006.23610380 1101637.44329985 1134190.46669268 523336.505806749 585188.880555591 453227.674237336 183908.754348813 333949.930057743 398646.521428763 794322.977567735 472816.01420775 568656.586188088 1157107.43074703 1110641.06999023 1365514.12482003 1078250.28359090 702580.18033688 913963.577083652 1013686.88832566 780068.098432338 730841.89841148 745064.307668866 1100206.18476713 949829.458334971 1203660.74704328 817936.406187515 580607.728248159 422559.807913806 428302.434380928 339753.506240898 338926.983457316 539534.925665933 1452613.83130856 739097.643972428 863190.07305884 534256.41689369 855364.920498824 1465840.20000988 682934.55021973 850870.309322243 632001.79567382 779080.838238155 859635.695467338 536847.135348539 1749921.66085153 1523617.96665382 1827980.74305908 1544132.78924518 1417157.43715261 704801.717274433 852127.685311637 512742.107780164 998026.839742284 1357479.66498168 763458.867102111 1013883.81553507 997375.610688235 934242.156852625 1226682.43173238 1325371.78034014 1199997.09341634 1390837.52005260 1749351.59391433 1459268.69324486 1650118.60255310 1745847.88161320 1193065.94519987 2871310.45483399 2635377.57232317 2615288.39857603 3034930.08102976 3689175.11376191 3483387.40711175 4674094.97115258 3394495.6927845 3629282.15864287 4213526.32560593 1835524.51757113 2124600.55759866 1124306.5228952 569743.550618542 274508.369311622 981145.643270953 832205.17009746 898062.054774778 2178619.90438965 1224242.81377139 944426.648143828 1835624.2725937 1008131.62764534 1164484.42688463 896998.263438451 949520.412281977 1521919.40781159 1744495.81118226 1125064.03136499 712642.733735237 1594834.22710020 1376891.99583229 1175707.76856309 1601489.86864818 944999.2759289 1741742.23060343 594457.507450399 1156275.00792929 1136152.22708764 1329077.63345376 1778630.57170062 1755621.48871291 880108.54451011 1500218.58326428 1454885.52870605 2137822.69927642 932459.530322681 3613253.99122871 2561014.59775845 3547419.48817132 2603092.13295228 2910474.0975599 2677790.2908078 2028145.28743156 2483209.79871820 2077168.60697553 1621467.32929894 1201208.88094177 1146741.67494449 1366816.82410688 907522.582945158 835752.923060421 510166.209809295 991456.239021378 1968750.35110472 180323.462951325 270837.668534749 728714.108404221 258492.970127074 744085.444756518 718507.896872639 527327.964986566 Marked DrShin02_ID072 DrShin02_cmb_ID070 I Aconitic acid, cis- (3TMS) 1652.3 457.84 Win041_C01 Aconitic acid, cis- (3TMS) TRUE 1166961.90915196 1505425.82375842 1260394.11902759 1736355.00218276 1627309.28494823 2592049.43458309 1272804.66654055 1811134.78641134 1162718.87285274 1698385.48745922 2561001.13005149 1878472.30994973 2037281.09108134 2342146.835642 1552750.32856059 1335746.06044674 2074921.03043329 1529624.02043927 1909723.77144350 1796536.92393066 1077020.92288262 1729040.96799906 1754270.44759668 1436713.20150581 2684834.8648294 2584335.88636067 1765903.71874988 2990930.43927752 2348170.27982888 2361032.11821529 1811716.87950687 1234587.85564376 1644343.54716385 916005.687543183 1476949.55134736 1399347.96895392 1922998.37630805 1196662.71679669 2203790.82478809 2364321.3107123 2430846.64356405 2155232.08458976 827186.44591765 1074551.70379221 772000.079007832 1666823.10626106 1330210.07399910 2115966.46244414 1107640.33189079 1503621.16630845 1252043.51044058 2453937.66473114 1445599.04248065 1190138.71635768 759717.044480724 898683.927623269 521161.160395169 932627.545071867 1355486.56379693 1457736.12989789 2081035.03227586 983478.687154211 1138646.41228254 2546293.10901516 2049474.86967973 1508280.35290838 1916619.57849232 11475.694632158 1467251.65234266 2009197.72021099 1614446.70665252 1500695.83971803 1448975.52982480 1062409.25285167 1721113.87243753 1174511.25144604 1760738.36194129 1191965.63287116 1071409.80246469 962012.82924755 1370737.32964782 1711044.64164929 1678558.61164911 865525.475222407 507204.402584342 1510215.34468217 302352.532648781 573328.007785862 1140648.65305006 913469.180162163 944194.19544077 710440.864793419 513602.241262877 1036359.34010584 798516.035592213 569864.224194738 582984.057750639 477183.489353377 867270.462784817 873125.407302984 855379.534578882 636740.726296946 1033191.74607022 580569.387325417 1257477.81628618 699769.088632802 148086.398295746 1422579.39369151 93365.5536110272 188607.201326866 319852.695188178 354497.163930803 941566.21181733 398608.261946556 738330.402557441 469707.684700391 919837.579027919 656026.244923742 1747728.90573819 1104956.02494013 561026.007489764 638509.389959554 2854026.97485707 944617.127837262 3453783.56598768 2157194.48618165 1774354.41251125 1578330.02436899 1627061.12962847 1289630.18168639 1271197.41909491 814816.727048196 1149132.13566280 1576473.87959723 1707611.7900474 888515.51992241 1729363.68261215 907429.516077765 1744078.19723729 1066060.95493517 2041095.23424378 1204618.93248223 1050791.93034671 1446124.55220612 1082834.73202662 849814.808140934 970101.940903299 1931543.48676390 1424477.08005310 308976.980672276 372957.359698777 294102.962626359 274911.460475736 199321.757304978 203543.560522033 280499.939865645 301636.047346921 326969.951605841 58138.7799740015 494243.181406063 1250191.20655829 506080.824329801 1357010.17383232 1117796.14264354 1802136.29551412 1013635.18890789 Marked_M DrShin02_ID074 DrShin02_cmb_ID072 M1 M000000_A180004-101_MST_1795.4_EITTMS_ 1661 459.77 Win041_C03 M000000_A180004-101_MST_1795.4_EITTMS_ FALSE 15876382.279241 13800595.8236374 15788800.2161306 16481356.9708829 15215448.1196291 20414974.8457637 12730413.7361099 16269613.4264821 15979661.6691476 17649484.3595743 21370824.0357687 19925184.9823230 21855084.7128101 20489197.1275292 18892120.0875302 18643536.0147808 12847763.1821467 12418513.9565163 22920495.6662160 16925691.6060807 13202576.7253426 11779317.7307591 17008654.5479384 26474917.6398514 24124300.2711765 24892180.4984757 23483964.7644237 25281910.4990784 19564127.8244386 28120362.0951092 13695201.5706276 9408946.30399324 10720808.0587288 83962.5370761326 7568681.5837636 8767888.51339788 17343940.4516413 10186745.0387610 15580718.0777563 22843653.2050919 28877529.7423879 28839562.3730357 21306194.4401868 24375859.2541390 20171842.3737505 21453306.8817706 13709088.3400574 22327877.7345097 21255505.1129412 22037516.9413067 22694356.0102822 24563580.6946178 18871585.8015173 12973185.7193639 5170827.74546939 11343266.7568506 946092.551515633 12546585.6315410 12634648.9556325 21472999.6617163 18928742.2164858 3910210.900917 13215364.3993381 21316850.6971003 23253495.6121371 17588907.8414384 21236548.5208248 12973943.8645351 15421762.5058703 19041158.4825802 16987832.9957762 28756014.027544 21147254.6823881 26950045.5176602 21771326.5747787 21196613.4655264 19478894.1656187 21421228.0135177 10101655.7119850 19427512.5424763 18704169.4965768 15792672.6709166 21296183.0656024 13181786.7221063 19660595.7439656 20991171.0558358 32291305.7877228 14473426.3728086 24724535.8717508 42944355.9843336 19510329.3982270 23882046.0416728 24884546.1338383 15530965.8369826 50545560.0629189 30052664.83741 35018689.6365789 39381850.0713771 62584999.1384204 46404517.9731963 79061806.9048441 51614151.2117361 49171795.1179537 59079095.7522642 54639419.5917450 40046743.9020206 15163294.6265363 4437055.62011247 18898048.6797742 15756655.254579 20295488.6452847 19693786.4494592 37164563.7981423 35867555.0236561 6261959.06610008 41469062.6664154 4711347.48129552 25927185.1598412 23888076.2015197 24139439.6685539 36222351.7627227 37518842.0769955 24601371.1887986 22627430.5493184 26727707.7106672 25246209.4997010 14966961.700314 20406171.0829237 12523812.9574708 21653842.2743785 9755999.53796435 16598955.8563005 21720062.8562837 19077784.6084655 20919585.1398191 20888295.8393218 22516479.9422768 28383411.5690814 37629982.7417198 37178631.3887320 30419656.2703414 64816076.4290653 31469094.146309 43378757.0263812 50444354.0301514 51229813.8977939 48072909.9618022 29354268.3818565 32304663.5573198 34491549.5718175 20021993.7459947 17580776.0861483 10395322.5795616 15352836.5315366 8941631.0624757 11106872.4757154 8213299.79957829 12666972.8488559 73709779.2693751 3466357.19364421 15438308.6104852 10015100.3498901 6147306.0796061 16128337.9606616 19432105.7267304 9686890.83923119 Marked_M DrShin02_ID075 DrShin02_cmb_ID073 M1 M000000_A177004-101_MST_1770.9_EITTMS_ 1670.5 461.96 Win041_C04 M000000_A177004-101_MST_1770.9_EITTMS_ FALSE 42624319.3357143 45726012.3655531 41235947.1226482 52851302.8456732 43848586.9715016 64008699.3931096 45676138.8155322 44992293.3052479 35345143.8604011 38948442.3651277 41509829.9011649 49420965.8002232 36539313.6851718 60292601.0769648 49038380.5895247 41980795.5189038 61284014.213262 40334538.2476801 59069431.4091435 46544870.3805012 49372282.778957 48233925.7451343 43879063.0051424 31264299.4206306 62714099.577517 59002995.0673376 59506421.5833175 69827762.454197 63270827.086084 75116423.1189482 35204932.0227438 44526638.0323344 38120104.4028023 26427129.1787531 48696860.7002339 33551840.4040392 50947698.2710532 33373884.0993336 48630948.3981279 59980149.8643274 69794336.0332393 44743047.6803119 42354682.7387685 58292233.7637547 57482473.5170721 50572599.7442991 33463311.8405581 43191628.3531930 48115174.0452238 55541862.6720756 36278882.5164329 52048142.6150247 33276445.8528555 28081589.4105019 29173119.2709406 25454158.8208500 16003953.7862039 20370315.5109332 32640679.9443524 44241797.7285803 34146388.6816156 18433265.6871949 31031905.4596875 53458585.930839 60992380.093528 46308138.3446157 39674067.8339757 39397625.3634799 52675933.7688391 42077115.3180194 39310881.60656 45949736.2541358 54173204.1910893 40652067.7389997 57381602.6067038 47553043.8586116 41356887.8893046 35810343.4962443 58488626.9874123 44725687.0188233 59121480.5527076 36970730.6294362 43400316.8904469 19375728.8753611 18189590.6125905 20173382.9579783 11264450.2254661 17392217.5606274 14142002.1799267 64777425.2013245 18083193.3608092 18207215.0168927 21132796.9979881 10071092.8392306 62205830.2877579 19103527.0413222 29328766.7585562 18382682.3587516 23832772.0209653 21199980.1815164 42015097.6318735 30809917.8642165 19549720.4729732 32216925.8559760 18161984.7703188 16927470.5917775 11638516.0465035 1462429.62202089 10710105.5609775 13103459.8765994 17737055.4032922 18613202.1611548 13703093.6579175 19973032.7922224 9452724.0937489 18290196.1558633 8732129.71055218 25271572.3775552 13503349.0399805 24734454.3234952 42795615.2256826 17862075.5395353 21213868.1400265 19649497.9630246 20653259.1129844 20403240.7930161 25040527.8788757 16236807.1026782 15032858.6070187 15283294.6780617 32278671.8785122 23393405.2385187 15817197.127991 25436517.3857264 23966495.3963680 22157541.5108521 24099608.3835692 23937281.1925219 14525113.3159647 20504238.210633 11063175.4038015 27383973.637305 39028752.9169608 29206134.5783833 36583161.6558997 16939966.1193849 34150570.9895532 16806789.2669080 23838842.8756693 32732606.4186267 28051776.0710171 19922522.2838004 11210482.1113665 20520069.5689130 15219146.2714425 16700380.6636667 11607504.8078336 14047066.2360681 NA 7899755.0772925 15949626.2263546 12306482.2428429 27270014.5774089 14347533.6706966 16523555.2433829 15889548.4009876 Marked_M DrShin02_ID076 DrShin02_cmb_ID074 M1 M000605_A177001-101_MST_1766.4_EITTMS_ 1682.2 464.65 Win042_C01 M000605_A177001-101_MST_1766.4_EITTMS_ FALSE 44092840.5341209 44845467.5504148 50575730.8626186 57736137.0415784 52508323.3468874 60416009.2631307 54256107.4838173 56325318.0150846 57939988.1943549 64599318.315759 76983011.638053 70569859.981679 67944296.602218 71127214.8514694 58103079.178415 73668751.8584818 54596107.7236559 49023294.2283025 71889554.0066116 56219598.3037917 62621301.7069935 55682873.4508252 73151766.7806167 78833324.6321979 117672307.865215 125385242.607614 110255087.174033 120281651.716184 79341984.7380413 109916279.871097 60282891.5029358 43581009.1103282 42004787.567954 26283394.4016867 41167657.6433386 43957927.6907345 65329387.8704537 46965151.4326594 78861501.554039 65575936.584837 77830063.9176007 68198655.281415 59857804.3967995 54285317.4039317 53875377.8484694 60218742.2231691 39423194.9642576 64620426.4739897 65207216.0155612 67748629.085244 62214016.2317879 66319281.4568614 53653505.6371005 43630066.2391022 26898257.9038743 32168840.8332468 17544582.5264644 34645338.0090864 35172312.9924446 64235533.2675484 54108265.6077107 45785186.0668985 51309269.9058485 74683925.6163383 62330591.0171071 55946421.9814138 62314005.5410626 34052753.3896876 49110136.9511957 61711858.9740919 56784309.3687177 77564978.8368422 65410410.9406735 60572187.6307369 72330679.553649 59004997.1260801 70090688.1334608 64598255.880058 52341797.9988001 52622642.0821313 58314931.6360851 67955529.7925873 65379917.8336692 8039449.58035209 11116187.7072988 10404689.9500404 13740789.9911855 13082718.3936198 14025407.3137940 15566496.1861989 11683488.0597173 18135731.1510714 11301332.8606413 7857036.77456569 24903028.9957288 13903953.5497936 20537537.5878811 17692404.1612147 9466609.03315086 12910278.8139443 40339773.478374 20065372.2596253 23071049.9451868 28267422.4378369 28911560.4954509 25017800.3125719 7126154.63891276 578537562.053854 14094693.3603770 9787077.14959156 15233319.7161628 15768095.6600741 24252414.1926672 14581758.8437814 8984282.49444599 14912478.3099604 8447407.13813967 10764422.2866092 11548526.6134285 13186896.4776758 18393816.5875463 17438381.6884471 18223772.2835522 15337534.8789025 19555665.001291 20766770.920383 13147053.9399200 20154885.8998304 17452181.9925723 21928118.8929436 9705936.08400782 14662243.4234661 13878781.1353324 20200143.7036825 17831138.2048486 17570306.3035915 18834526.5163115 21143220.3747702 21976744.1208903 20552004.8901601 19227295.6288326 23964551.8248976 12522507.3400617 20303785.4606505 19114470.5564464 13017302.7108894 12051807.1111284 6623535.98350828 14360520.0248964 8332647.29723856 8340677.14760813 8181023.29174626 2490494.26407446 3299121.87052063 4346701.50801974 5692979.78801223 5882236.81242777 4743429.83391117 113786.173856499 3094468.06979797 8674726.20231406 10175608.0163032 10118949.0723370 13914178.2781702 11904304.6114729 9165131.52045938 Marked DrShin02_ID077 DrShin02_cmb_ID075 I Shikimic acid (4TMS) 1705.1 469.93 Win043_C01 Shikimic acid (4TMS) TRUE 6010400.28219741 4753682.6550822 4865705.69530475 8640400.87109831 9280721.05331645 5080501.76176596 4494453.73154964 5069415.09267096 2045800.75345639 7801332.95713244 5330800.53119404 3377944.61291766 7117210.5140279 13886075.9993506 6384451.1546238 6354073.83086332 7289636.81520014 4722477.07020458 4511887.72300752 8360635.59298457 5227112.56908151 3800280.77819812 3297982.71245367 3480634.29485766 8924582.49082211 3946644.42637212 7001663.67092222 18342268.7169178 7993110.81308688 7054845.87437906 3707953.67951531 4751895.63570192 4405642.92412459 1255147.52075394 3503765.33678860 5243193.38404347 5961169.97635829 1623368.80087581 6751863.43333152 7581397.69256785 6738945.31346916 15298580.6048694 8953081.99638424 2264794.40683931 11752791.3352430 10580231.5717699 2719764.04850301 5272964.20491361 3519639.30655805 3156995.75364449 3595748.18728267 16817429.0689562 8104880.64443354 7648932.00401892 4479905.8846669 6382412.53453016 1741883.01850924 1700333.05856632 6255241.75271507 3273134.60836751 7289377.36830273 1948665.88176771 2969878.37398445 7043772.44981365 2126237.80622552 4805423.86788167 6790017.78575238 1424280.07066163 2570567.51252657 5534898.74804198 4394222.31327847 7638455.79843501 8589122.440866 5722201.46953833 7478925.0550687 5632843.05310326 5802213.48691509 3182077.75024571 4859341.26573181 3790297.27906897 3501996.04019696 5728457.33594107 5068172.42672275 2957671.72656814 2393003.17864502 3522516.46789233 3159644.92602706 2238129.50342701 4951052.82560832 4360725.97931101 3143785.78093981 5474171.98379459 3447608.29510050 3798608.26844946 4377822.53227983 5803341.74941087 5630216.42779253 5517594.51372195 3751911.21110268 4402005.57722312 5710699.1260116 3929709.46815354 4896248.75752686 5242644.21018599 7231620.76388561 8685731.46429391 3572452.04783340 8074194.36336874 4678839.80051639 2938233.80071083 4721159.10984216 5252445.16617241 1455109.39494221 2410980.06149872 1029900.81170601 3350349.57055173 1182340.34914068 3152955.57027798 18831210.6721669 5234718.4314788 3375249.43910856 4755410.18530722 4852667.35616614 3440360.05535989 4169424.13628062 6350307.40504195 5133094.48179773 4507531.28654018 3694534.77802249 3542357.3214361 4586563.17330071 4922112.96343099 5900569.29143358 9712641.23107878 6380002.60216958 5454600.30867615 1816148.91303467 3251601.13424732 4937380.20495292 3664132.87482209 3304650.28539768 6157419.9117808 4429167.08811682 6097772.53350548 5414719.58661238 2990264.35565926 4034635.79682189 3757492.05958668 4030690.78399277 4033213.16215677 4218473.74373179 2753874.91621568 1864717.46077949 2709694.05733876 3466048.43598699 3689352.85598128 2112959.17552284 2254771.65085444 9086081.50486576 2844415.03713032 1793574.79177399 4310494.57811416 3651230.55855288 4160051.61081068 3263599.86619872 3157357.87070170 Marked DrShin02_ID078 DrShin02_cmb_ID076 I Isocitric acid, DL- (4TMS) 1718.9 472.85 Win044_C01 Isocitric acid, DL- (4TMS) TRUE 20028167.2801154 16198206.7090874 34194545.4093828 29080408.3204818 15551550.9357848 316742243.885342 25978956.6823229 36121770.6787001 42850630.7095326 27398183.3046665 19475325.9332708 35442053.6459739 26475212.9841495 20287574.9688698 26172124.3560834 42247084.5349978 26824156.9690404 32015351.3696592 37336576.2210430 23732508.0680142 23513785.011264 40590669.7295779 33108747.9770853 37197223.518942 19606480.1348795 28976152.6589723 36804406.5081113 26655482.1868678 20358348.0899157 33931256.5798039 32322701.5444831 22220829.2452681 24262694.9027115 5714527.75508607 22565399.1268449 25725448.9046015 25641812.4497114 29601241.1398592 36309967.1035678 18128109.6484822 18434931.6301088 16662785.467198 20314527.6325406 705492503.996805 14434843.9875106 16116519.7205684 16987113.5803334 37136351.9644905 43216553.3428889 31885287.0214790 32523103.8319713 14129350.7567033 30112013.5411901 13645192.0866111 8057040.41980476 18763948.0738871 2152531.54461685 351996835.436716 15866986.2213856 28158751.4269385 18971830.6124750 3627332.49667694 28921349.1919645 26904169.1565886 17227334.7085675 28118668.3032253 23563558.5201263 53870305.3719811 37664857.4115356 32427961.6361666 29471824.9349791 25385408.2147664 23860528.6280784 29491251.5666434 24560935.8733619 49639151.8337247 29691686.802275 47671032.1069406 33018981.5100940 36937515.6247575 20579043.3360479 34070955.2704879 31229501.6085824 26879550.1872212 27870349.2139460 25959938.8699209 91083537.5814267 25717842.4670708 25580943.4945941 277647258.243498 23245009.2280619 42945555.0046846 35340984.0595686 27121552.8623727 264270355.153492 43099926.6693444 44606565.1916548 60914797.3958168 23656088.9167654 22204951.6756704 49922830.0912787 52240317.8212375 37226822.2838655 50731023.8399597 62887314.688322 67656247.8699031 8703216.28320503 3420578.09761486 25026882.8036065 7173206.14802161 7208015.23294651 9399592.93942156 53128083.2466089 78137011.4179897 5448094.69796397 58911896.7167135 6968812.8532302 42675069.0276623 44610170.2610505 62472521.8892386 31786945.0266305 56803653.6751374 43097273.21764 38046847.0342827 43286115.5393241 30571796.5037995 43513306.3819929 30152181.9088707 30799123.8749615 38608651.6663107 65218144.739762 67867661.6262458 59088396.5460985 30313325.6680024 31784324.6782248 35698202.1038656 157253049.837766 28888902.0366962 34834406.3003883 70901889.5376784 34710249.5480209 24266355.625727 27978342.7499023 29354402.8773683 82432984.252186 40548410.3071405 33521739.5285958 32581938.6715556 28000886.9499621 42883476.3052592 46438283.0099260 69313961.9900003 35958474.4540927 21842528.9634418 8190621.20700996 26898630.1404256 4777682.52273626 5667147.07610156 760597.373962799 10188368.2643628 62350047.558181 48505033.788192 34131313.7708162 71366978.2735991 52868009.3461689 28967272.5738328 Marked DrShin02_ID079 DrShin02_cmb_ID077 I Citric acid (4TMS) 1721.2 473.38 Win044_C02 Citric acid (4TMS) TRUE 257268779.344639 260277829.997668 392247619.679046 431287733.088596 258151262.06058 1455054301.60231 255378298.783795 528167823.061925 587387645.294859 461139675.88282 358515155.740304 573996007.465871 452121867.148009 387685713.151994 423153524.040828 684676457.895286 405469811.450257 445394463.498432 569793917.159614 430060880.008421 246115234.976388 534340801.024746 455286575.424142 552311123.489253 368318184.011343 490856223.154122 544905635.608924 579337549.625558 363371469.492668 695341810.819152 499885355.507607 232242141.376538 346341169.183861 811086609.484866 206782038.010755 369676703.504289 471868646.500703 775659209.049285 748081458.324015 376072242.11984 304918705.930499 323516403.114296 294564936.650096 755113172.447202 241777392.407218 271860390.641278 520062153.820644 591332058.205207 592707729.239901 567391471.598503 422126135.500435 286740585.592188 380275821.275858 339215927.344504 456979800.688141 195093526.616531 305180885.700653 553845475.099507 213955046.405133 441633227.735987 304442248.568253 925443240.328063 745110122.424077 555906962.572855 357588667.257063 403153337.430632 437959590.702301 353565787.491265 505380597.241919 568887606.579898 446710673.515958 446112623.024159 422466063.14269 392512744.884419 507648886.5705 603133883.143513 541244222.334571 503368209.070994 359678043.10156 347085865.005935 271655695.818882 500009786.696658 372992436.938694 152762145.770350 90667128.8321767 160043406.492122 48974999.0820474 117055138.633225 140456844.685235 200258288.945142 170694333.934321 55073987.8717057 105221485.662903 185242023.373763 207705889.298340 108563546.042004 121915796.062506 107056815.451058 142348144.812078 144611163.054455 168668832.631869 203811970.753327 325564327.266263 99092065.9395493 181010956.832736 113043608.558556 27566672.8342243 11667656.6541572 16401087.4807600 32285894.50032 43653359.7123529 38296574.270555 148719212.771058 35187475.6263096 175045013.285461 36739273.5730354 136590806.409805 148756657.523054 217689273.512363 178039927.579280 166029978.777639 130781054.146593 437014546.340123 283246282.404443 481690100.678586 265417951.256714 261689625.060049 314446814.845386 313358855.519679 240781750.344158 300473623.043236 127044866.875234 195129439.305723 196662976.189181 296621151.494049 228244295.367242 407001209.507785 234553317.812124 211449803.081394 146035883.784241 209071776.936097 180548148.635213 229279381.509562 201470294.401708 139058522.645335 255171659.927949 264206402.335296 257914841.890364 193909403.459497 92934039.8593874 95818651.8840945 87111118.6750135 98131808.4931448 56582969.550084 42683765.9334218 18928830.8504471 31742832.7096687 37258829.5288067 12723628.2183483 47636937.464099 177926670.141969 99403530.3605197 226504365.794263 144709997.244681 241669731.119609 150439198.048744 Marked DrShin02_ID080 DrShin02_cmb_ID078 I Ornithine, DL- (4TMS) 1727.6 474.77 Win044_C03 Ornithine, DL- (4TMS) TRUE 21620.1870003869 406.428092824354 1741.12820438517 1245943.20393801 36835.5548610141 205155.570727333 1106262.45240545 1626979.92120671 80.073770872471 1698259.02474502 2501924.30054735 236806.387503502 3.78782783491552 2175621.74948422 24431.7512573305 487585.970019843 11965.1159740670 26414.0632277496 1855632.60305818 36744.8514212719 40985.164728649 1160110.66988930 40397.2405540514 7077.6059570267 111333.616732437 2290.27045809650 4643.93262079628 3121.43598611622 2852623.64413377 20864.150824321 503504.616691823 11369.1508448831 1230844.61317859 352.086093637903 13081.955542689 29260.8625596105 602.937976810341 NA 1650832.05524407 4153837.17324503 2702159.0863477 31416.8661190903 50852.3823190196 77374.912117641 91970.0653648618 72084.4926761627 2149.87659012220 1620305.64928951 11411.2247801100 NA 68298.6401528545 4209090.80838689 127634.423052530 NA NA 6108.025541769 50544.0078981177 151141.341084989 15765.4470878692 11971.9454742204 2328882.32388407 5534.47558894638 NA 2879973.73054968 3845145.26843366 5334.79200947342 1644358.42257913 39989.8407512979 418.990197334116 1514283.11704363 10666.9963254094 5488.37669593898 67437.5247683968 1096288.93003025 14013.3579352697 11925.3052836049 23335.2487691568 123194.397530918 12572.5646629998 551081.621894366 1358796.632371 67191.389468432 258159.954913599 89902.5762123964 84981.7526233793 80900.7991613424 125644.549607263 87706.9253900792 194572.874913734 130049.283470244 65739.1696780088 146867.210894448 73350.0637169659 37770.0812686268 72380.5753614983 74672.9153289284 287741.110485461 269605.181985335 136530.156544839 113262.644488521 320279.601801082 194889.113038472 97923.185717305 205433.457753337 419220.51535087 376107.951714527 399502.601148085 21381.8888345336 486241.427335060 596334.880657852 205650.510737744 255941.158655176 170007.021330391 147454.081898681 71281.0981394028 75119.9564873981 96866.5159838555 4591.02783714228 568600.687148373 394362.235475487 162206.211917428 327046.707321384 157658.726875090 91074.6369272077 13441.3593940731 126611.270431203 997790.751949004 3176233.88444118 33611.7456280815 106816.909287456 48495.555554076 189813.816604392 156228.297939756 401278.970519542 19195.125830626 384105.123881782 208670.437532891 162047.869058670 109925.461266765 166211.302703029 113668.803349218 32913.2648124322 409794.402461401 162947.173855595 367328.803824119 128795.422135525 143652.917181963 9092.84908534983 21460.0495644964 77103.5734329893 393373.871939151 219548.526126323 107957.272180082 192335.173217127 342836.338947778 174876.519895079 297041.28303862 244697.964631157 9624082.13479116 77431.7474008137 264822.724004937 608864.64723624 174477.011959418 250796.555651452 113311.538180547 138927.150693469 unclassified DrShin02_ID081 DrShin02_cmb_ID079 U 1741 477.66 Win045_C01 FALSE 22807.8888408539 63055.1522033162 11496.1581069833 52199.3258438099 35321.4413948885 59428.1404447612 33179.1811947901 57294.2427037465 99288.2186102242 58731.6192137881 50758.3502702413 142802.247751762 40576.8247963913 274076.853073322 35558.6535986445 101511.506128313 38437.8055081514 30706.2682894125 47025.0889003892 42749.8899906692 29714.9289872346 11933.5098706735 69695.4883418869 134538.266771642 88856.1007556772 137201.490131677 92704.0258031636 136873.215016165 61614.0057582037 199444.795102358 105622.165298287 23893.4353945373 44630.1163321711 74995.0878364061 25601.4344509412 21705.7121460178 36944.718543604 76595.4565763833 57295.2479915769 350844.565856174 680245.703800571 656211.763602595 57214.1774883301 22155.6237281640 204317.974312515 467731.411024285 54088.0757074339 51617.1415297185 65085.4218976264 113739.005303676 45225.2999867316 397867.080238678 36420.4762382354 119236.171846401 54462.0770467196 39837.7950563206 30054.9053368765 139635.327152722 399532.562596407 129885.604980256 198477.429441089 96786.6603845304 91056.3457681764 86566.9048615004 49763.565284994 44282.8745240230 56525.7390648445 8711.00755019967 77246.8484757398 70252.038295714 30184.9273295878 22563.8908468001 25198.5831593211 16716.6120595478 21756.1176726239 11912.2806524738 45301.7666873983 47910.1927181048 31088.0140758501 19459.6023779264 27634.2717901413 35771.1711856549 33689.7487086226 6301.26833751608 22659.5276249243 22565.7280350479 3643.81552912659 20722.1861747691 28688.2246862348 10243.7072569356 5458.75185866 8211.2679872757 5176.61494309428 5290.20356595796 8193.42196029213 5398.14976533021 5052.79840081839 6235.26846620012 6087.74594389463 1669.94899873464 22969.9611615287 2743.64740445486 5376.22844413971 13477.8861533278 29356.7082418967 8350.96419421466 7784.90209517806 15191908.2604058 26228.9760864597 10134.640449619 48348.0867585957 51752.8999557957 91947.8957315529 17466.1310964934 949.322612239855 6625.0959286476 19847.3239966743 8135.04742008276 16403.6512253272 23329.7560073066 5815.29766470518 12527.6595523162 13730.2961316950 33160.082034624 5914.6993621413 61452.2377860672 7734.74266581059 12641.8539782025 8907.66733449164 5731.06727769593 5014.6922186554 9667.77921057399 7605.10896056618 7787.31624900543 8273.47077685327 8248.30060381532 29860.8221643335 359612.743443323 7296.39353949222 18701.5146558003 55411.3478547136 17102.6700335729 7182.62532014139 6104.09620917863 25555.2561097060 5708.41208394552 3347.48870031508 8337.44628522604 8078.73120961414 3409.70895784493 3944.65516930106 6124.91264907294 13283.1211595908 2173.16523845165 1906.57670509177 3252.75633855713 3014.15937231773 2430.20444800200 8.22964172432646 20372.3017014063 7198.17872768675 8042.0570978411 22429.6528396579 10747.5467068264 22485.6214940256 27247.9137296207 unclassified DrShin02_ID082 DrShin02_cmb_ID080 U 1749.3 479.52 Win045_C02 FALSE 2494177.69665572 1298336.43405087 2631908.97707972 3188061.53563936 1880696.01426613 1280170.29204657 1086833.32938943 3498734.77766993 2487108.9938319 3503608.58576751 1804328.28660565 2132855.96530533 2401887.40193915 2112769.91396230 1683894.92978312 2966993.03334935 2377117.35456597 1584864.09147237 3825378.14965784 1358206.26552074 3404239.43845896 2903750.69479996 3370847.5257523 2507382.35544392 5339815.66479117 4995185.96042537 5155750.78573390 5843592.23088030 3048498.68560025 4557469.93573376 2638580.91185704 1663154.09648599 2679923.29861315 1619040.52732471 985110.403612945 1508759.50562844 3697760.96647563 1916774.08285608 3985027.05252152 1744677.15572856 1788387.20491808 2961165.97303928 4128125.92201444 1595407.74080588 1917075.5054344 2486750.45348934 1802571.08711493 3185469.87775188 2114717.32288046 2531082.58370135 2423833.76571314 1772653.2631755 2686604.70350922 2558592.84277727 1895572.02451998 2032648.40261216 1129497.29315223 412884.859013868 2233741.69100696 2561509.05346579 1371641.05532899 1810577.30082958 1860643.70727771 3902978.99742223 1991165.24953085 943365.10514372 3582130.47377682 1817359.53467819 2043056.26822459 3179639.21878876 1637975.89700335 1672981.82263268 2561048.65168130 4323495.11505235 4946986.32908995 3266896.57696518 1278141.50593262 3338177.96132947 1094319.36073054 3189404.05770879 1590747.78304207 1224632.21964609 4029107.60010832 11828.9007243164 85850.6457768663 51563.475850368 5355.24013707645 5.50314132501547 20781.5920886616 44897.0272280366 30176.9542319733 132889.209139581 41812.3145424051 17674.0127052859 110712.851550817 64035.4763277071 86294.6060907573 63522.8121519857 22731.0848540803 38151.5436711009 185785.822952572 45456.3420235856 151133.929196967 95356.2634463521 302170.387329014 134906.203727005 49433.5498868707 59647.2089513012 122552.709770069 17033.4428737812 59076.7380185017 132304.495799304 44965.6566932208 55388.1896243039 12.2049650355778 52041.8021507192 31.8145519214438 21268.9424757159 56515.049704244 27842.3415204043 50551.6274458672 38463.5954436629 130479.926913026 152152.994883980 445459.631921586 484526.781710420 44723.1298490862 104740.526599413 100993.954701041 82888.1141092313 23214.3645654322 20855.7097916493 60355.1240519718 229436.329518619 78982.686557334 67827.6342695517 45402.1352270899 86915.1109267982 102519.861247869 155214.579818533 247275.375045684 43019.6863608533 59888.0136452389 185498.809956512 194038.824374065 56121.9032783619 44487.2130729480 58587.4346418705 188915.881092057 18472.2138571789 29352.0912426878 13378.6042523901 2444.59519828999 13613.4595446032 26219.5284654028 59878.301308149 14.4301322826559 28998.4201952046 78792.5121622425 8998.42650682316 25.2544716584202 60306.0939549911 52389.9813635649 140799.417639627 35.5241697973333 35878.2835346617 Marked DrShin02_ID083 DrShin02_cmb_ID081 I Quinic acid, D(-)- (5TMS) 1759.9 481.75 Win046_C01 Quinic acid, D(-)- (5TMS) TRUE 12574216.6364159 12392994.1484095 13691329.7425192 9021313.1326596 18113167.7208336 73158622.4924571 14897641.1926063 20695194.6938013 2808899.72722293 14133456.7358959 26951624.3334859 2584786.17655542 26967316.5232385 20101477.5662941 25894942.7427942 4124674.27636614 23414837.4698753 19836575.4958148 16543044.5501531 14848649.4034379 26589317.8589068 8125107.03784736 18588429.7036732 1303722.02308135 24326097.5944088 13487594.2313081 41230298.5004647 33810433.8634811 30011189.9718757 4408744.74550127 3202766.2130573 22794982.83257 11268579.6854163 5863.08706408391 13046409.5417609 14287644.4924715 11246972.0202343 2022675.0636698 19132469.7350718 12711860.9314228 12417401.124966 12632963.8968242 11816824.7891096 6292318.04105096 6478406.41361144 12049454.2527462 411845.558918250 8796556.31684682 4912050.33510834 6619094.08707253 7248255.5670744 15068463.0636268 11112090.0327046 1489625.91964331 4019.17108008679 2832611.1779751 1685.31410431296 7283001.60518933 10320400.1282392 7820.31358532557 7945784.0276695 6236.94637067842 2940258.12714271 11150259.6762445 21096252.4101792 14321084.9313796 18708224.6635698 5813521.55632023 10241582.2615299 15241307.2168774 18236694.8914679 24459955.0585719 36635778.5357327 35748483.3173912 35499443.6098887 18503006.0593737 12234284.5252909 25059821.7733841 11970468.4041881 24401858.2992355 26626557.532271 13944162.4767996 34059538.1885938 3274308.3107089 13497194.7379184 5946670.36345567 3979201.26754712 4919887.43941601 18583362.1312243 92762454.7918885 5069303.69380292 10300251.4597763 6023810.38606325 7050682.34371382 70233918.616592 14501157.8265622 13833884.9613344 16733631.6597975 3510566.75116162 3183970.42973767 6863622.60769546 4981118.41149723 6574847.2559941 4271928.33255906 11688679.0352983 14928304.2285062 1598269.02602924 67994113.3956483 6075054.79954347 1045825.76403274 4249579.52018267 4171530.97380334 624.580755660048 8062803.56364066 186738.072205520 3807684.09627657 29265.7398501933 1352164.96293804 22941888.3748659 22869287.5526836 5263737.96856557 11619097.9069619 14782360.4902044 14479225.216887 43599638.7489895 12407355.4644502 14314926.9718771 6563438.87825615 5822821.50039813 12445818.4934104 16313917.5536742 15749437.9576505 30017407.2390396 37111558.6553851 18048906.4106955 16289113.6747160 10568569.7693927 8249119.43341582 10271469.7676502 18291699.4416484 4451.98556603949 2271873.16609657 11299066.4656247 14742561.3713596 44323686.9667595 3036474.58203988 6457662.0222031 9016811.22932088 12114903.6993809 3004566.02390421 4993371.62271041 4514012.60303661 4768291.05258946 12017181.1911002 1280217.51836442 4509735.08410671 2768803.77821153 869045.502151222 98437.0229894388 1150811.61992647 28254181.2089242 7795563.37575023 12142772.3251771 19035552.0755303 29563963.3365157 4500342.9504123 Marked DrShin02_ID085 DrShin02_cmb_ID083 I Fructose, D- (1MEOX) (5TMS) 1769.5 483.87 Win047_C01 Fructose, D- (1MEOX) (5TMS) TRUE 194591018.504912 158386625.217399 331821726.320476 372446307.43562 177764680.604682 3087822400.22788 281113672.743815 508733300.779185 582522809.294289 426761107.915857 234390801.600255 503075098.175593 324612570.971282 251100808.340761 354249569.087113 605197216.274028 332055939.787307 442981325.324374 486407575.906715 353166080.749021 250151976.964607 510918915.646239 377531923.175293 362822848.247346 302035328.884625 497890183.239443 398164694.185331 372802511.717147 309759269.745137 527722496.502452 427156943.294071 270222340.589778 255745264.191408 574308483.491974 224745658.313726 272323495.125963 354970206.973496 582325388.203103 623091280.538632 311291705.310323 278723382.902136 238668847.362153 251801249.581819 2956585272.60260 154264890.182860 185244595.556547 331673055.832359 487321590.646028 583303341.915344 446853946.002432 377776385.081992 263471665.521329 388273768.424155 292779903.916834 313280352.538917 139782935.444445 291618968.492003 1303591427.44787 171510794.025467 373932704.658982 211581996.513981 722092722.449707 580549461.104007 422058226.495002 277947720.340236 331855792.71018 317767527.015594 466937880.07624 450354939.970841 498333754.798754 373666512.484189 277591007.512095 328035169.272894 419755318.35399 356428467.473495 631663653.432159 553535741.858575 455777297.835252 405345332.965612 432135636.837921 224525504.848175 444442330.674192 354283707.779938 41237909.2435208 126772391.691197 67046368.6722146 90475114.3486183 63927200.8090198 42035810.3372708 354292674.57792 78725851.2455775 58257108.5592187 69666567.8462752 68212127.9645967 217463366.835471 144564350.717600 162559663.896067 203726451.80574 125050285.204472 82545677.2250399 157462986.946038 194552458.152641 145648316.150603 187328735.202526 228238010.414945 140535597.658654 19729223.9656875 15851041.0759436 23885612.8615354 20691318.3571393 21006627.2343159 19572551.1702633 310468041.544204 84744190.0689033 55297110.6081736 111164885.688726 35259341.4602850 77167265.5449438 144394551.707539 83329756.6443458 217726605.102487 189428320.146049 244783513.468202 196320783.837741 102736563.174236 262778470.953153 168787633.802667 298558205.842271 251719627.013746 161890146.369904 202506788.010495 202160325.123959 168655477.391593 168514735.919951 268380986.554734 251704835.145954 469984582.700075 204789908.951349 160905915.256002 134496160.108077 365285982.493572 188108285.354366 156052938.288141 155334104.573186 211465804.420772 238612017.064562 278249397.927794 50576333.3544432 100752447.256756 148921185.942948 79242181.7157091 56196733.2281486 211988580.618979 101922164.715730 24465902.9505909 23835710.0876566 18559619.9708813 20059519.2924792 1269933.34571509 20314131.3394265 58260255.9671182 147027470.371760 104634066.228997 150927935.857219 149256878.830865 116890386.760407 Marked_M DrShin02_ID089 DrShin02_cmb_ID087 M1 M000000_A231002-101_MST_2301.7_EIGTMS_ 1827.6 496.19 Win050_C02 M000000_A231002-101_MST_2301.7_EIGTMS_ FALSE 83286870.5813389 102811547.335023 100892637.754869 82171701.3511407 104652809.505201 120879974.082418 133517063.195188 106685327.364219 133074667.141775 108820217.973134 149985106.978324 141789539.73552 114325189.557936 123450067.865339 96518993.4053056 120598150.175415 82240677.5019436 105276102.560214 117733351.321226 121953442.817840 135214974.165003 82295924.8747109 186422166.995642 142887912.138059 209847660.489478 178307810.388197 163572485.287881 220778206.343262 133947662.911385 258415532.050157 118568901.360763 78805054.8459137 71954589.6981891 104444769.121860 96112972.292091 116374650.848639 109734378.725236 112200017.169123 118259250.804442 125546971.250256 131551724.863246 145102774.110888 114872838.255090 167207304.733406 121856952.700547 128433419.702261 112693996.694722 165060638.575098 152031040.529635 141830293.146909 91733341.7575238 115899092.070736 117371313.005771 79225944.9428504 60482085.804212 59909963.1413525 45430787.6064271 133829215.042128 61043283.9759416 183125027.816001 93777077.6066418 157833126.454072 89876167.7629939 133544508.909447 114680540.934891 133232536.286867 127957403.345714 81877125.5697784 92724052.260342 148687251.472825 129735053.307957 248796911.771444 169775761.993031 224012758.938217 162270678.725608 174381601.634082 171140080.302909 178536881.890179 150496119.211857 136560918.688439 217423728.516677 164033208.787514 171540485.196599 44383418.1267919 82156676.3431966 54245182.8802663 59833917.9965274 61591122.5487019 47272771.4960069 103411953.311558 76449057.496594 44229150.537204 51951712.2028605 54599993.9786449 113451116.123304 75587789.5254418 55489281.0559992 73715898.2093774 52859376.1274949 71204187.2080947 75246830.3193234 79725153.6862649 86194823.0308205 42783268.0083227 124978591.625688 87727632.908364 27125209.0932691 21498317.8082111 23122887.4774026 22124265.7211713 25054950.4748858 31008412.6749988 47495911.4408671 35947500.8861524 41189421.3375884 60549277.2138694 48014493.2917706 48637300.5671874 54513207.2296276 63459512.6834283 78561458.4449456 66859244.3833161 55466977.320982 62185720.7219568 93699460.4971953 58180268.9990269 87146901.4261252 73305099.6750765 60991415.9747572 85249253.4550848 70628929.2141718 56848216.5337271 58913926.3846977 53191534.0499691 66268549.2139108 91229841.5662962 74729799.6299599 59960753.8045221 81324579.4489083 52024549.490375 91138283.5473375 52423639.2609712 115492897.463267 77642398.813604 92072596.8025797 79772410.620717 89383037.4493447 47654309.2085015 58255454.6687208 68336970.2266981 49696396.6714853 48249341.167465 75720259.8958509 80403425.0028238 38240057.2835056 27801843.3246853 26601499.6308296 17364045.8375290 15387922.461744 25899607.1398841 86467260.8229022 79654583.8368039 73497948.5634016 77644873.4715923 87083337.5004045 68599035.4214309 Marked DrShin02_ID090 DrShin02_cmb_ID088 I Galacturonic acid, D- (1MEOX) (5TMS) 1840.7 498.88 Win051_C01 Galacturonic acid, D- (1MEOX) (5TMS) TRUE 10394912.8020778 12419067.1480703 16526635.6511683 14919742.2121800 10676992.8150946 17755017.7487264 9712942.94503353 14845829.2987005 12865132.4806493 14141028.3164774 19529883.9751154 18671451.9400448 17445921.4469045 13425115.7482128 13502588.7161230 16692019.3232141 13161572.7662411 10328586.2275603 17480694.0391737 16423230.2817339 17336574.7966384 14518725.3729551 17159781.190135 17827067.8256701 23526327.0291003 24076792.0897672 36181934.5973745 28461038.1642531 26111134.868355 33119500.9670644 16301591.6135245 14570404.6237618 14027814.1720358 7850742.16730375 15010975.3010024 17373559.4984026 21279495.0360977 18052933.2531673 25330108.5187102 15761526.872437 20368507.8070721 15645035.5264850 15078635.0848605 13355685.479815 16095713.1048553 17915953.6189979 13416369.8545789 17871003.2343444 19654493.9098197 20156919.2825114 23376389.8854172 22355897.7360607 18363602.6313275 17155137.2788673 10081716.0877377 12055879.8167964 5353045.49664969 8180872.51977595 15154310.1758065 16273543.6855823 16698208.0118302 11666464.8228025 15248960.9220535 21764940.7473683 20544347.7474488 22548744.6925373 27593593.6707914 14660836.9652014 19007229.6372598 22005303.8945398 28985360.6810548 30408831.1856518 25444985.7223377 31434192.0001297 25706694.3640581 24679284.1688265 22147091.2464594 34400342.1254341 18904455.4029626 24983030.3810205 19931218.1254046 18499593.0746738 21443230.7149207 30866686.4881408 44107448.6780796 37886450.8448307 39701040.9174449 44481270.1274131 53797629.3591719 56739960.9802694 37702338.8079196 34798990.7814791 33713820.1837995 35572383.2986493 69492393.4737266 54965303.0527483 61170767.5184289 65665421.5230535 35643088.3101813 26994788.1821348 40193136.4413029 41807692.504673 44106782.0310852 37155663.9384284 48674693.9333221 55968990.9493227 19396618.2846334 337133719.615006 21519469.8056937 18612357.5190180 22212221.7223387 24279748.610872 21965039.9165378 26364721.6835401 14682223.9318003 21295740.6411465 16118262.3809084 22347000.0323904 41038189.5996698 65939317.3244751 55040111.432774 53450896.7782539 61224722.8641916 64673918.668238 69343012.3076921 53430344.2360019 57766488.0369349 51785418.6977683 43300412.5373802 59156462.3347264 50965547.0934865 63659771.0803353 72686116.1484827 64033013.3381992 75000555.2635367 73541994.0802914 81946487.5193407 61429078.6863379 34381979.6030416 40594076.8225915 22889587.7143774 30447282.0859789 55206929.1144592 48225221.3427746 70483578.7935322 31346901.2732678 47480109.0748338 36993484.1184059 33773038.7491844 33933416.3143552 36896146.0545141 29828582.4808234 27710050.4787887 34406569.3883856 16633376.5029047 15457628.7450741 15902140.1919685 10602178.2439770 726623.952821847 11804693.631651 44633814.6093229 33440926.0923131 41845364.5900246 45555816.1278522 58895795.6813957 41719186.5294227 Marked DrShin02_ID091 DrShin02_cmb_ID089 I Tyrosine, DL- (3TMS) 1847.5 500.34 Win051_C02 Tyrosine, DL- (3TMS) TRUE 1343788.97014551 1050389.74766104 863030.98366401 1227519.13514058 1348580.84719571 967000.597461398 784417.759551054 884508.505760625 938678.048076602 1001369.31575014 1330675.39297807 887806.624739232 1486785.91685976 1415509.14325624 1216236.76408244 1093590.15432947 846425.324547306 888981.96358815 1400333.01646306 1403033.87710983 1223262.84240821 684259.46961543 1403745.15495951 1082154.79653270 2076108.7089254 1220641.93901236 1609636.51210014 2302443.25437066 1397419.41571090 1670052.41924919 764610.089728957 1168348.36007676 1001020.53600867 742715.554970714 941879.874430836 608657.364227964 1536806.55097745 966332.121434198 1278944.91211141 1292077.2669768 1523922.43378963 1829737.45412390 897811.932707756 651636.065045938 1144524.12852767 1054385.78316516 739994.806124687 1014179.96415872 1018343.59252606 1352059.42060897 943494.610320195 1361524.42571052 955909.49460481 921325.311462436 577358.802272278 562956.714120843 404838.434186165 354563.591979316 619471.101975677 1426454.98446521 1384725.15506734 1108839.98805972 896761.83258195 1165257.71382548 1716547.71064367 1112529.30894340 1118636.20439903 931822.850201374 1045844.73664015 1175062.05339851 1168535.43268437 1657868.16728672 1323622.44806191 1935978.36984913 1481769.81150484 1085714.61126351 1211473.13474261 1184301.43443976 850799.295658923 1406035.16328336 1794790.15561975 1024915.58004467 1290709.17549803 225464.9161171 140583.766022795 201519.316514643 386268.410145716 475104.719243023 522923.323048464 279291.333226328 273460.421215630 602754.434801952 386438.861926663 296905.247082767 556431.157609953 377297.666168669 564686.817475641 549958.318246333 429165.813005926 595059.942788755 712689.849195149 580809.529056808 399221.733611182 558848.155745235 457135.962759499 536811.728432078 258655.632380433 2677772.56241901 546341.287231887 407974.888768214 404901.496932211 630345.488677535 460874.860379821 1075715.04714405 578991.737645524 304599.717956151 506043.577499483 302382.239866658 471606.691713065 294225.167204759 305657.758358973 212936.149256004 251425.213626278 410272.709082509 419904.840571379 199730.451473186 402759.970021719 346405.999866361 257814.119645855 361321.572770742 183937.362282034 335114.136683349 287559.202602215 507746.248656633 497791.050658255 469543.740765032 527147.743034858 576039.969661905 344289.998696817 365690.926666856 258329.817931379 433176.995778451 346219.616808537 439501.31526444 325209.461226399 374824.389564305 304808.228732356 245418.416816340 253693.768818439 228568.474038769 224887.419916514 178265.94040501 101333.240723343 127112.302670565 156772.770288549 116960.200606948 107440.273841739 123993.802379525 36436.5027573062 72603.0016451197 259826.443621529 228256.24081842 274893.304029275 176645.814782200 268871.302959177 243466.684810623 Marked DrShin02_ID092 DrShin02_cmb_ID090 I Galacturonic acid, D- (1MEOX) (5TMS) 1862.5 503.39 Win052_C01 Galacturonic acid, D- (1MEOX) (5TMS) TRUE 4943582.78245256 1497569.73917222 5290030.31267472 13225506.8341987 7021953.73879843 12918689.1591471 1806444.3530543 2802586.72760197 222642.722545681 8238861.06585505 2343408.04555274 31647.9671818841 5981114.6752817 12586966.7756491 5045178.47957498 1322510.76435638 6112989.32706882 3484063.84048775 2428881.17293863 6609981.65594514 3165883.26414332 120685.349572343 1374806.94099585 267895.101577147 3009461.96624256 262229.061014134 640475.985018243 23456825.6279771 6466654.07192906 1821014.27849952 138006.951904393 2624672.12304562 1858563.18366951 12246.5099256349 924372.883408246 4079792.36985773 1790402.89227701 71548.3933196912 739352.714232786 3785009.91200531 2440001.83889858 15114077.6827243 9168545.99573166 7950563.0029984 9296111.70336689 7956635.36251335 57875.3234774281 5615627.0476709 74548.2509859553 774267.515058116 1842623.05391675 15700112.0848796 8590945.08742426 1737377.11525937 76724.232734542 5413248.03333125 32256.6493941098 2304716.84644125 2724247.18419792 591097.707367287 4194887.1855851 27488.5305086298 183198.058427287 1729848.3805428 4322471.24829945 2287551.21087103 811978.364500456 545382.191565378 1200481.33138342 507919.820166001 2382430.15271118 4361898.82446117 5496648.1748248 7562009.56416784 6414629.97179067 7803407.4227904 3508941.62462907 268496.663343202 2203174.58695128 2674779.77657263 3367976.48795537 4407344.34066092 4016399.81729136 1169134.69830873 164060.330552884 1000612.25000047 933963.737126744 433634.461378125 792020.04025006 14072935.499 2411069.50328549 6403281.50509451 894197.210934905 1437393.46365773 12729682.7817804 3059703.25984759 2314652.12918530 2588558.01595130 1384153.23868834 4836193.3120873 3526147.82630866 1662117.51029565 2813498.64093809 2361080.30818373 3447558.18352761 6976185.65909118 543164.305631531 1275785.30401689 132285.354323359 495636.648183153 386710.764105115 642692.111652802 337699.743318236 1770106.67184973 4603485.37013626 1528222.12253099 284396.21412368 754598.809755626 98266187.8550417 4525479.61065287 926934.486660708 2253512.77848432 10844058.2890694 3482175.74803979 6592895.7582978 3062617.67836431 3249561.67576978 2143099.36939086 1529912.28649134 1658961.22432436 3063875.02901846 2055062.96049478 3155752.56230356 9352816.97888823 1863734.79700348 2514499.79267895 248412.507120849 645323.805165006 17646600.3336617 4203983.66152801 2299382.11790673 3041300.41754277 2641345.44156638 6162122.53748185 7236418.82622167 1885643.71023309 4068057.29449545 5566836.41942274 3223268.9027951 875519.291848336 2547586.80556250 978190.101089975 15600.4596243511 1795456.75083231 1027093.44990316 1508349.60108643 2367645.00896215 574786.977758791 4375572.950578 1103708.22331383 3853304.99142515 1441469.8600459 1891606.90611270 3550897.52830177 2840785.25863995 940218.63115396 Marked DrShin02_ID093 DrShin02_cmb_ID091 I Caffeic acid, cis- (3TMS) 1887.7 508.57 Win053_C01 Caffeic acid, cis- (3TMS) TRUE 24055.1142332887 103996.85364654 35876.7353343525 44168.4328487320 100785.904283643 23720.9221926536 9392.38231233498 35225.6496187292 42939.3106075551 29610.3725757507 55675.4764560785 43627.3854707461 45514.1378317195 31617.7477876576 36384.6790898178 32574.0308881905 146796.059893375 74672.194214739 41404.6147924009 65639.7908036938 34058.2361144419 61402.431122487 28021.6729499602 42681.6856248211 51509.5051772837 64303.2323059401 68641.8280043565 81543.3377875072 94935.4786435607 52902.4931685262 53538.4307938991 40467.9123998825 18921.6452726462 11809.4407787065 64639.223093803 87274.4791186834 86052.3649028004 64487.4980508199 67791.6018648637 158476.398757330 297064.313944379 158912.385443173 168137.283951636 40101.1275409965 204304.752860451 81062.0922730193 145839.940546973 233556.241131521 234229.559976538 142555.939743544 99828.3356045168 90784.7394133133 89090.9291084582 8436.81578110222 9774.27019373868 29214.4545290180 33933.8442442101 6269.12003935311 13208.6064098679 7409.12464570714 16172.2850013746 15821.7297289324 10468.5593223719 13711.2347462281 34483.9727184714 21998.6630567988 1871.89074191633 6384.9995778335 28639.714354893 9919.04574647742 20974.4654967715 16625.9490487777 20992.0753536213 22376.3578552051 25821.6461782974 96882.2257253378 13602.8789206752 14088.9500574714 53856.0755931136 27062.6475762788 8871.96701241725 12201.0822538567 7672.58028641327 2235.71571348009 7420.48817342878 9120.76255744578 4070.79495512894 91.243532157241 16847.5091571438 4113.65259787192 6867.57520392652 961.499583101707 28.1812110885964 1001.7858082248 2712.97121825132 15131.5149468326 36820.1927898844 742.281687918326 11845.6753564412 2722.24379173278 7867.30510225401 8440.26538691331 12576.4911729895 15560.4078683759 12646.1703157827 3795.91733794847 17007.8903854154 NA 4882.58278900705 657.044303645426 33447.9406697492 32479.8981547359 15419.6889889303 8689.85025125865 391.656988376301 678.462798768681 7665.59416380168 5854.27451347877 12021.5519705513 64737.3434943882 4169.30893706471 1256.69118475031 4580.21765576597 2623.02601446825 9170.0414086612 1067.14906766841 1347.46864794789 968.962822744532 2452.09497500605 1628.73389626614 2012.67096459636 25460.1063868547 2328.78332255244 2598.73103787588 2806.82976142429 3297.10544283752 11185.2841861985 6983.85018525865 24790.9748024939 31529.6357903541 1798.23881263946 1761.88325178516 19319.6997035635 1901.27821828555 2156.9350555906 2443.9854561569 9448.44436761232 3694.67765670908 937.358526466113 6264.21007583097 2596.95066665515 1466.79984108671 603.079547162724 518.126999829352 12904.9597861555 18757.7354933512 9268.55885360215 1677.21614324853 319324.278636166 4046.12805090175 3582.66044988669 8965.8723398568 16118.9710907047 3381.55130393687 10357.1444394869 2533.25560143488 Marked DrShin02_ID094 DrShin02_cmb_ID092 A2 Galactonic acid (6TMS) 1893.5 509.83 Win053_C02 Galactonic acid (6TMS) TRUE 9986429.60354904 8115138.54221555 11792364.9597202 13301913.6630054 9134233.50680577 13574683.8952800 8930705.51839433 10850682.6540593 13031029.7861678 11339049.7831697 10790367.4334041 16886703.2157495 10873566.3571739 11819909.5924464 12238103.0568231 19493506.2473260 11175227.3305963 9509092.51630177 16216957.6210319 13755724.4903922 11409583.5481256 12856647.6335968 15092095.2032680 15945578.2338083 27081350.3417483 26176357.4556993 27022281.8414714 29125665.1360233 23113350.3190085 25009065.5152248 13528426.3716950 8575922.87272255 8948425.52583887 133864.851730679 7274150.50241152 9318741.78088147 14415411.0499155 13425363.2424048 19924304.1352601 12568464.4894284 13832505.8645089 8289137.73113662 8227358.34806071 11977324.7477336 6604680.21755256 8049088.43287843 6767584.77371437 13406120.6663616 15686490.3440869 16361723.6315320 15068211.8474302 13425826.1395315 13255112.7888785 7545433.12009058 3086410.8858281 8701520.07000301 68848.4265708932 6168475.88127154 5590642.76945606 13768412.1916648 8613599.01285109 2421549.51633811 7818721.33994495 15068280.8190457 12751278.2130490 12090218.4222202 14517029.5162449 10506908.0425439 14180337.9428299 12207491.0113444 13781975.7722558 17022456.6784240 17788554.242697 16673315.3608390 17388720.3917306 18336622.7367083 12577765.5572054 15886584.4943014 12538513.1210350 10878351.9365460 7470832.54145255 8171161.08327261 11959594.4552396 3491132.9163967 5107489.7347723 4223428.75586644 5797212.77737573 3737096.53789068 5494799.48861345 10541254.8100265 5445016.7661538 4738836.82999234 5049742.31270558 3748337.63910359 13249205.0913762 6639936.77078556 7052496.0520477 8909198.97683075 7236812.09767655 5898747.69699256 9174150.90107787 7441365.09790656 7951812.25998959 7735424.14333177 8430402.14623057 7404323.87748061 2204466.93494811 16783.5266826512 2665391.65088188 2076439.09321498 2718714.23921351 3184651.92132158 5120746.99160441 4214254.34638398 798798.868444709 4346867.07697871 435664.899234707 5305200.42943102 7306186.44862132 6413681.96637694 8140916.12972652 7110415.74997724 5899697.37772655 6745199.11691465 7758021.7861276 7003085.56412203 5508088.90069219 6916671.87730504 5406527.58869648 8221898.28117357 6815945.06152086 7189026.31658674 6716835.5557304 6660684.43856605 8752252.48320492 8717710.71926414 9066116.3163151 9467586.9934882 5823807.39927154 5634447.21206915 5284882.5795627 6424796.44629893 8491128.28541344 7092393.4731467 7975413.39787794 7677124.58985263 8514213.66627533 4566173.66522798 5330251.37049024 5913649.55434567 4933039.74043012 3817921.21165672 2659403.10665253 2484008.85647407 2051725.27869027 2025437.31703671 1426178.37858328 1816465.30203242 303577372.925197 1570169.24168966 5566131.35606593 4311529.41737449 4405138.83471329 5610779.57255625 6866528.42267166 4898936.05696837 Marked DrShin02_ID095 DrShin02_cmb_ID093 A2 Gluconic acid (6TMS) 1899.4 510.99 Win053_C03 Gluconic acid (6TMS) TRUE 246677.163322118 670286.805549543 302582.561197123 548143.980190893 651035.046261498 313944.436150289 875815.844721066 241787.227433240 321810.052542921 456229.216135456 1293130.33582957 279681.695713148 1137071.69416366 1069208.98637590 673627.659443909 467694.10434296 1068552.77450896 590615.017003913 377128.681135152 359145.249136751 1089288.81983217 172246.499731752 339899.082341109 416130.977056538 744033.026448157 274093.435926819 1030914.13935667 497797.137687895 1142581.16297405 1286385.57696709 336426.925924834 1192591.25293781 593785.026336811 2327152.81540839 625954.279165032 409320.970868437 851559.890631614 447547.540899563 642070.825393325 808281.135084063 855363.848526583 937045.453154981 514027.196740877 381269.659101664 1015038.02672778 487446.694941426 519473.314618768 255186.560637249 422905.694878635 391076.834302528 360542.771691680 1083601.57608893 361274.282596114 788907.739552909 948962.298853445 117967.355884026 668351.450233878 148228.434779693 461038.458708295 462432.730142851 710319.520048012 1420120.24549242 713301.460539135 538742.588554544 740569.044977038 367045.562417947 434081.961418767 115938.561539768 126815.938347811 413379.303197034 368269.876452176 943084.272141402 846262.530741422 578109.937405698 806115.257497395 289163.096979207 687731.673009197 220956.07008632 376930.008534197 437316.794251189 1464535.45073238 1243668.23452424 647199.657041022 53944.2452131821 81695.4616709192 44948.9567317474 62917.2482253766 105477.703397509 89816.9582866913 43887.7937888719 88204.9648444786 146780.605565335 19224.7322901618 81717.1204391952 9333.97240578162 170283.922716852 199446.493348932 147972.789410934 22295.1122277415 20310.3023257558 263400.507463821 168962.387549379 83953.5360996179 39279.2836894162 27058.2770534361 62934.8527768594 525446.149080451 25171.3429993404 10183.3323386686 173926.015817742 532675.466240176 811970.014164822 33360.3839704258 38612.181806002 15997.2643891104 17643.4455651626 70263.6826129553 218864.735393676 35758.1534804531 6328.28578039714 82549.4387062823 80011.1783985578 344078.779701128 107927.016151524 339624.279463062 243278.025687187 75346.4552231843 287020.829345772 400810.388237348 250270.929641387 33035.1719454747 135522.950912054 62530.2735251464 147629.119650941 196004.158437678 248906.386476824 83346.0690070506 91274.3034445438 60394.1582427804 119304.401174546 57532.9363557354 391748.325849074 67251.6859331515 521142.937141631 307217.622885259 78515.6706736348 142025.460960725 78890.824893984 137883.793206770 38456.7256519498 82566.8761560268 37870.6022231776 53614.3955475855 400841.185118725 37523.8637204886 5709.57253790631 41031.3952032136 98735.2165029474 953797.634216455 28642.9964145234 72320.8621907946 58335.3751363116 81785.1766024287 79061.7706963453 180109.145891714 37178.5909416245 unclassified DrShin02_ID096 DrShin02_cmb_ID094 U 1913.6 513.75 Win054_C01 FALSE 4812051.32459225 4286650.19990042 4371983.9339102 5386776.11952619 7526258.53656487 11372735.6301341 6744656.50346792 7036027.87959701 4540633.4912885 6456295.40625043 8911744.66771588 3383134.24748002 8566361.74187353 9151446.85409342 9054610.69841731 4040914.10862545 9888555.40026474 9293277.84858424 7820294.24621457 5364179.60568187 6875790.67878888 4470003.65944384 6305899.56795271 5664561.8348441 7315381.28451795 7264877.15280841 7329700.45442376 6964675.34489973 4101727.86975834 5890035.77804916 3043425.43609167 7005067.70144263 4718800.76731131 524896.428778008 3056597.19159625 5755193.63279568 7333867.87730307 2854026.53274772 6483043.25914221 11326196.1377882 9306983.33825827 7567889.7429182 7161216.76222976 7111754.77352968 7017027.52520432 5002360.70593036 2389651.93632705 5981350.99999986 3420130.80398868 4956969.66918441 4159965.03064217 10117888.7501005 6203246.50408413 1992810.11212983 1171682.02836022 2348976.31024346 880662.484502665 261349.106934183 4189238.15958249 4841355.01967781 4124532.26105146 1944624.14135838 2387018.70359034 5477555.95560999 12979927.4745033 5305214.98190849 6987667.59949312 6166165.57292373 5969477.1899022 7102176.85893282 3939570.44416436 6873939.99012837 14064993.1435926 13654529.2871109 14155607.6942989 11057153.3498356 5514547.73154507 5846142.02502589 3581483.1676627 9151498.4185309 18085979.2358214 4836448.71021944 9577840.72336105 223961.418387565 419.27272407961 603025.349485118 832242.863894674 6936.18377863978 616143.108206593 4861895.37738791 940044.176750357 3543675.36381751 1392504.61857625 837331.522535845 11081025.0247208 2232135.21868630 2029571.23340066 3131646.96444254 1986962.22379395 1764188.99909861 3166137.87758651 639679.819089068 766891.931825477 1832630.10613653 1294759.11797115 1459044.42554688 218397.632175763 15383170.2961835 77358.0583666488 156898.786491545 620141.27465024 774926.090203636 1884077.69647556 833885.96058749 469645.955042906 2507843.05752174 263276.178615234 302939.497857617 946981.862711997 459701.228268906 1951665.74127761 2778969.40785084 552921.98982976 1759366.07482050 1794064.01567533 4311042.86364442 779388.720733244 941748.028715757 670417.346636822 2181100.34441708 1299183.15418001 1233042.77891696 2026992.08896375 4352527.65313589 1727514.12484144 1999510.36686011 411801.918704616 1972115.19088106 1966578.69544637 2285058.39302725 2427302.99582723 5390686.49209997 750818.96056282 1362274.09776138 1286288.99762050 1148198.18722709 1448410.84039097 1240034.60136971 1377556.13466816 537273.627485316 426255.150961416 304486.764429833 486.717870831165 316668.678355933 92886.7295643792 522673.229113127 268366.342244438 181776.288231242 34857.726455171 278721.379465532 684685.514011509 595842.631110595 364811.694946866 1334564.98832242 1138116.81500280 293453.633294815 Marked_M DrShin02_ID097 DrShin02_cmb_ID095 M2 PR_MST_Acid (Fatty acid trimethylsilyl ester)_1930.4 1930.4 517.07 Win055_C01 PR_MST_Acid (Fatty acid trimethylsilyl ester)_1930.4 FALSE 571526.279141409 1399706.16474345 81918.3853266685 8983.0775541005 776879.646784398 2189592.67750636 249040.31617904 1676277.00984266 2981720.9960494 4042372.85299899 3799611.0863056 524935.999830436 2842281.13079182 456090.346876818 778429.597578856 3671887.50445770 1066608.67240238 1604769.75057011 14662.9763401799 685043.087375415 851848.334590677 114099.123120148 341970.367559459 3244401.83726125 2130257.39644838 2606867.98354092 5061212.08070915 3212995.72375025 1616191.81847146 54098.9350565463 1306344.90575911 1756480.09058685 1353057.36665388 190359.863915125 358184.221752473 2701175.43925240 1043063.69038473 4378422.43473284 867956.15269461 1203107.2502311 632772.532595228 1592650.71221186 1622218.9726693 22843.4442106889 157035.926354289 530504.598044078 500185.493997808 468349.956968409 4216853.6616509 108583.109294786 3096330.34593051 2002015.50900826 4120977.05915148 1467254.46436232 194012.35936715 1325580.43455968 1053005.03053344 5890364.34775722 1024588.12657117 894754.78055161 1709293.88405652 1542712.30696436 33667.2411653403 727336.469588793 907953.614035787 659128.245221788 2388209.62988627 249821.450631608 18201.5625576158 2288499.34881652 1705315.13555346 2616572.66443225 2129060.26977152 3920481.26824395 1901353.61035309 1611.55640337249 3622068.04078252 3287783.87467305 44432.4691785537 1746104.94324242 77843.2889050347 2236438.35811210 2324812.34408603 1414937.26694542 1190075.84685045 734636.962914651 2623764.75063686 287882.208117578 2013482.95000274 2632735.9117954 2565165.58045589 2660028.27823287 1321733.34048711 2902137.73059501 147034.011650127 3209828.06068897 943457.034625027 3359366.94989543 232534.480549353 1636280.21405876 464371.274284576 495371.389948758 3277871.63641846 521604.106206541 6623973.29901701 3362977.06575292 950600.832221763 827810.243997212 1479806.53358907 481441.196086925 193118.425964860 391063.246237936 1376660.33988289 627587.701692968 2598425.64818516 138503.698721310 3151665.39513175 347010.401500053 3095947.38006129 242637.358561631 201578.928883604 3832130.65643856 1329332.29755300 802077.348577966 3384745.75307279 1364543.23845495 1180782.22527498 3808828.78763278 1300054.02225135 3000414.72466328 530193.963395224 2595525.97054016 2414330.61159536 937001.345996644 2548406.09435428 2175266.74313867 57828.5690184042 1280401.10157282 842344.376844167 1794993.48167891 3881059.92222501 631719.601265724 868467.215654583 585619.279874794 387619.013147697 3442216.80251562 2595802.40953077 695311.139181536 2147097.78970549 71410.8006156415 924215.714289021 327139.588838605 2568974.74684306 556293.136713734 202823.086163103 172501.538358347 431387.764857704 363989.026211087 618164.937639666 660566.512187135 4281366.80807167 2519415.90304848 1245842.81071276 3556694.28653352 4575204.91748747 1995135.41591172 unclassified DrShin02_ID098 DrShin02_cmb_ID096 U 1942.6 519.46 Win056_C01 FALSE 251393.568450367 565415.851254182 75182.4662204935 4975.38106766903 719083.341583533 716161.967650842 345591.079658401 566618.499283542 868903.480535456 1219319.83665265 1178861.70378562 5479.50593003026 1233425.20972380 482990.808640983 766672.36971897 905864.649921368 669339.022421067 937847.932107705 6906.7612858278 536095.945404688 517669.302532082 15658.0767454755 298689.127903728 853273.993804661 647437.763158784 458964.257318417 1144667.10994840 728482.526088586 1240834.08938310 10362.6346617971 331390.078055707 821441.988927813 554196.338604113 2795.96857584911 280966.427003344 1209893.43153642 399751.381557412 833522.016954168 163881.673951525 952260.791841032 687524.930656997 758701.851966254 686333.564821803 129300.502117767 332480.718627605 411486.190697937 111505.912076258 296171.496395817 1187575.32046315 57570.7927598866 1016884.12999424 1116681.40997962 1141096.19327638 355170.48682028 3469.28624713353 328098.061157436 292122.394206851 814084.127579854 459593.077406570 278277.827757938 678978.808435025 241319.043560414 4460.99887815062 194628.411872079 677227.256322196 379146.207716615 799426.567655933 123241.788378514 19431.6558332200 678400.786486933 595372.136726915 980727.836046139 1012983.88489732 1289364.99261745 1001932.35182353 44.4673519965129 1110687.94867226 873128.897919426 293911.39651116 572223.943431048 169081.392015567 844322.111282084 1004257.79926162 385223.159528633 1112238.69884256 470586.033353516 732723.307338624 1032525.45438760 1850590.34834521 1834905.68643873 749937.72378214 1481049.60884824 513361.62859937 1023710.78795930 683892.950628684 1164111.48913027 607099.245679805 1366669.11369282 306911.710249138 653279.222855564 471215.375852426 358605.0273778 954461.06865218 446565.722428004 2447737.66646918 1957260.68087232 360564.990483941 67413.2036863734 73.1956834370652 192113.333361681 411880.188873857 673803.956601241 787504.605013843 901485.16767677 1029392.51609738 348865.312219426 1078255.82114835 132611.254772441 1695320.89758624 484060.420864889 220554.818404610 1118658.10678646 631851.431690838 825385.24236342 2041682.17802567 1045783.28789764 583096.879467171 1173071.22633526 629873.35465647 966421.433526195 498611.952499596 863397.924972304 1175818.74861657 757435.747125873 785843.830237599 743331.518256148 183471.914716665 587403.961493132 912628.783630022 1174690.17566898 1248113.46647060 646948.368944602 427835.960533717 538815.096269996 1035622.31193053 952735.01727131 814563.391264111 533184.533189298 1250282.25165654 167451.260916146 431901.470818104 242372.120467477 1389597.62904085 1399234.12159886 137320.145773875 233187.884234032 483254.711230612 228151.803716271 943986.871475134 236351.890682275 1939727.36476697 856305.39357267 552819.490502188 1713840.54796706 1873528.01790707 493593.151975088 Marked_M DrShin02_ID100 DrShin02_cmb_ID098 M1 M000000_A206002-101_MST_2066.3_EITTMS_ 1963 523.48 Win057_C02 M000000_A206002-101_MST_2066.3_EITTMS_ FALSE 21763277.1824599 21255725.8782935 18655601.876717 24096110.3439834 21865120.4304065 43082216.2896243 24790878.7314514 27326751.6881697 26332069.6850712 25367472.9555208 27838648.9588045 37081240.327024 31054105.1655085 26641563.656518 30014067.8213045 49025202.7440404 43197785.4971972 31726821.8895695 36560996.4369755 34847979.4359997 31746492.5028682 21608544.649914 30955418.4927429 26314263.8768400 65634866.615099 53900199.9358709 62344449.0502036 53813510.0570809 52035096.9599789 64038663.4096146 25324146.7836704 21861971.9997186 21653090.7604666 12656284.7989396 20155215.7160016 23733383.4502907 35492000.8928707 38968175.1368367 37968873.94115 39902496.9903765 33671794.9579667 24734826.1037332 23633263.1433657 26819583.6504576 23505469.6200274 22242138.5136945 17804381.3239077 26875046.4249933 32983260.1331855 30539080.9909954 21949375.9279805 32082493.2656993 31573496.2557019 18999374.4455505 14085875.5725742 18815686.3480135 10091825.4239766 25837967.8032936 20323413.2565279 22537820.212891 25254898.8052221 16241519.1278724 29191512.8997749 29550293.1119808 29617866.4011598 32962392.8712077 38097858.0319263 17380114.2138602 27383988.1060106 29903632.9860956 31977668.9759885 34316130.0327334 32249035.1686024 42897475.753826 38127527.7003173 46380789.3412208 43793123.1120359 36542243.5102505 26211116.1594113 28543833.6396067 25650330.1035038 34253662.7838931 37898086.424031 13060963.2601050 10286308.8474201 17161811.3858093 19542705.6365599 16699743.4663899 22662973.7723686 29134334.8859672 15133159.8776113 11050531.8449170 14471256.9208365 12013432.9395082 28308758.319947 23078293.0305264 27139288.0555494 26947757.047793 24962225.2001542 12262400.0018730 28766795.8824222 22838352.4358209 27703512.6589114 27706968.737516 29697363.3081488 20555374.7975644 9072369.13980248 61745.3988574489 4298702.11177932 11079602.8465522 13053707.4388021 13966584.8978601 12877469.5522468 9938141.87987415 5719514.57767945 7294490.8203002 6356980.06348831 13250025.6633885 22669749.969666 24614978.1673964 22322713.9769437 15509765.8400133 22350863.6253008 21679420.0987738 18020984.8413724 17313711.5909227 21617763.9500233 23328104.1047165 13298807.6290065 24726621.8247329 16514117.0583856 33640533.6033264 20902434.0164239 19897521.0352641 28013072.4767534 31118353.4186076 28448354.4017646 29619607.2542682 12970482.5323056 19801717.4828552 11274034.4305363 19052340.4424340 26647684.2611287 21690168.1758585 32879973.5755668 23032173.4227527 25999781.7937425 14035126.2243581 14446189.6474859 19122987.5108441 13810398.0779176 11845996.8448219 15347212.6898367 10409968.6772965 6364757.07292756 4816972.28810743 6870170.08981049 6925603.3570206 518572848.20563 3480567.83592398 12480059.9772586 13373616.1556370 16367353.6303123 12995431.6219718 17169319.8585236 14212222.4061870 Marked DrShin02_ID101 DrShin02_cmb_ID099 I Inositol, myo- (6TMS) 1991.6 529.12 Win058_C01 Inositol, myo- (6TMS) TRUE 60867178.9199396 57117691.1273163 58507510.3828987 69825422.1308556 56059637.99142 129363156.613293 57489796.1757124 69872306.973891 65974976.4901526 64643181.0891655 77811794.4839745 76255866.4927023 88168532.6822169 93802185.5687303 86883205.4692432 99263387.514513 82345016.53108 62078695.6759515 87685678.89893 71320581.5984925 81917350.5156544 69717795.4670328 83931867.8626987 105319771.668294 121028145.977427 112226537.309669 131940837.557461 111914256.849243 96751210.8567218 122331835.486756 65732421.3455938 64968281.151486 48911895.64969 42811558.5828771 53605980.9962369 54985092.289664 82577855.9257927 82168268.8374184 114297817.983411 72686804.8870536 93825462.881156 63312902.7247235 50766100.6269983 84625264.9415293 47105938.2083194 58522820.8860848 43057633.8325103 75187190.4811876 88990445.059412 94832098.1554625 78372282.9158798 79001404.559944 84233373.9717983 48819774.7973104 37537175.7870276 37382893.0918561 21832051.2834547 47031632.8567826 47551252.6175471 83815517.597324 61359464.1724478 67921661.6078426 83394430.0778687 89374140.2670155 83560087.9795856 74553888.2252691 90395574.4100541 58426673.4556371 81852741.1763482 84017700.3537246 97142909.8133027 143852451.903296 115212680.243283 117160533.839077 113816157.056064 105868108.793800 96267695.8924845 84719920.9381582 75743817.0695952 79691807.8699324 83170482.6232442 77977219.5343456 82408352.895308 27945403.039932 37038724.4226437 31562830.0606935 55345277.190355 54963152.7271854 47554464.444708 68229104.272833 33270997.7094437 35170800.6368972 40637934.4989995 41068173.5144748 62594395.1955678 51429462.6845614 60526455.4764298 68871323.082415 70791822.0273038 40283676.6067739 66102823.7222814 54436620.9104958 42861356.0011236 68627747.4073538 39479152.7077002 48932325.4279688 15414761.0851775 2556197.52213748 24262282.5139953 19595795.3720660 25361537.6860821 24410846.5022929 42448542.0427979 27790007.1227649 27640653.228351 32073004.249906 19893169.4509469 35080670.5503467 50454055.287277 45893529.8981849 97563020.0109413 63491711.1599521 48576428.4212452 55369820.8340521 42051434.7172699 40412112.2318655 35148717.8682064 36286782.7624753 29052050.0499973 40851862.2977655 40559193.5932796 49167556.2710087 51144449.6969818 43588961.3933981 65358843.1210681 62724365.201844 57413328.7698019 61905220.5226049 37737092.7682712 32364170.8509895 22576863.938285 71446896.8708259 46685989.8101957 44033523.0340474 57419760.6754906 77403983.6309405 87086476.4789242 30249254.938507 40611305.7912393 72502160.9436879 34724834.8751297 28525253.1811786 54146745.180217 47550012.1658708 14334091.1849732 12088252.9176508 9795637.49836266 13174092.6320227 59148685.4169167 10727452.1075297 27851146.1003051 32245041.4723536 38961614.3702716 37545563.9088218 42831033.9965571 27318548.7165927 unclassified DrShin02_ID102 DrShin02_cmb_ID100 U 2026 535.6 Win059_C01 FALSE 1283581.71225628 1288999.36904157 1861072.86119167 2463068.46298068 1725120.21768173 9538147.19450338 2035071.95189193 3219678.63096798 2576720.32157357 2288068.76016113 2505187.1530754 3514503.90057545 2930172.42014187 3293268.42235576 3325090.04518478 4645375.53959486 3397137.20183599 3236708.50572533 2924833.35315878 2346026.07134482 1757721.57310755 2683628.00630422 2752729.32639928 3415886.33042391 4980472.83963245 6639233.41321527 6705115.89716753 7032148.93626262 5156918.48318662 4960909.97565661 2771974.29115361 1774589.62805692 1849731.7351251 2710602.46213025 1130102.83409586 2591289.76533063 2378962.04399191 1889403.9210661 3945376.58506814 3026314.91595356 2772968.76364955 1763265.34590308 1602379.37196169 6071324.57512007 1402855.04612885 1419630.67653756 1635957.81785257 2479998.39940585 775385.065721174 3216021.81424413 1216432.29810459 2840509.00961641 2460565.18912417 2049903.77491371 2195937.22626872 816243.38986438 507198.335425162 1126508.55519232 1453071.83974066 2233400.36771469 1628379.95023358 3117270.86263197 3416464.56603785 3338732.10613339 3442586.24595157 1857710.37411342 2132844.03725891 2281978.83237062 2915106.34298358 2323563.15697034 1709621.28609084 2992464.04677115 4244086.25737475 2966007.31855410 3764603.63818633 3583053.41724263 3256821.50025787 1626125.53351111 1933771.60020873 2413833.79928631 2640190.41583659 2915892.90596721 3121824.57371570 1885030.03367159 1253729.01907665 2763665.16050403 3009139.13393812 1596864.80264003 2320841.12974263 16643739.7626184 2839021.94663423 4488276.03937531 3329417.04006075 3782214.87177812 22184363.9524635 5555208.76672778 5716159.18226669 6615785.89061978 5220202.33087971 5543314.56662266 6148520.36227963 5047982.0409806 6087009.67022585 5959363.38645736 3849704.71459933 3553009.42257400 530464.538997957 18119.2116732689 648660.601953109 492693.627067618 633284.426966455 673573.401000398 2802863.74275831 1573603.92004902 1161787.19309623 2865689.50120198 944099.948445142 2625412.92493482 1374359.90573698 2243082.38938415 3106754.773019 3520181.82313673 1973461.73805814 2302277.97841712 3787182.60806533 2779182.22408594 4802347.64547469 5549419.1575699 4532610.3900571 6154269.34358836 7659981.87800234 5342052.55323389 7570907.75005347 5348097.08032302 6149075.06146545 6563168.38959214 2687779.36413641 3984153.47855047 2699344.48198750 2905969.32756731 1665043.67591751 3230196.34190602 2623944.71357782 2783539.55293157 2245806.45094454 4478780.13799478 4725887.46487689 4096066.18151508 2795070.08321677 2319932.00716133 2456076.59280454 2186541.58312387 729010.489608512 1433435.78018714 403003.643316066 648045.093216957 215124.438546715 398442.959229475 4132850.42038112 659284.623056666 785237.15637446 2403865.92004590 2735078.52015156 1893657.13949302 1916323.69757754 2079412.37155371 Marked DrShin02_ID103 DrShin02_cmb_ID101 I Caffeic acid, trans- (3TMS) 2040 538.19 Win059_C02 Caffeic acid, trans- (3TMS) TRUE 81274.7274060177 41042.9980719266 63349.2066985976 48362.0354718885 71519.4154571229 209788.742602052 54976.3186784391 100814.719267405 23858.0647805331 45406.4411266419 72441.0291733669 1391.26301215893 104441.539945854 80469.9593275829 97432.057677115 13271.9484202934 161691.640703014 125777.598949308 77159.4481809884 39424.1807752588 69965.1455518983 30510.6907387224 57556.5270103971 17439.3206021658 34241.3728772235 19131.811844743 1088.09139442612 40156.3599868247 68703.1532817314 13879.7974161304 7176.80889981684 84768.0598914351 63441.9000702381 628.582019287163 34673.9864714348 64193.4705287594 106853.455808831 381.482329942031 42461.2549025044 100642.336048127 61739.3133575622 50037.7739174632 89266.959767049 233375.312975776 66910.5314271688 34190.8516966865 36812.7874037916 97235.8868466487 6736.53782265928 72118.6429411079 21653.1296578809 92078.7073591845 61797.1394840771 17331.8414596638 2887.84435546672 23946.9750136512 1354.47409617115 9951.46341067328 47005.7180741082 50839.2870690945 24254.1685580324 13853.7121984475 14885.8423333700 36431.9742006685 94241.4311430182 33709.1856349914 47015.1657402199 109235.11036506 128233.298642229 96314.9222555845 24141.7850101314 45508.5426775415 182123.360643033 152817.773851851 251737.305199548 255302.332822962 19721.8631783424 21530.0554809628 26215.9985466065 188263.6928814 219549.013671953 22555.5664347189 173423.722689077 17166.1883795202 5980.49468839985 22966.8097166965 13317.1868623764 551.22581948293 9052.47498532953 827322.941022054 22244.0521470769 413535.766212443 27674.6465399763 36074.3616035703 908984.885749724 108772.737518797 108085.626245511 57937.250179888 33129.0486124822 54120.6554368927 126009.7509847 26642.0565557156 42420.1560137077 85688.6352892413 618.358117252889 38282.5520202485 9170.7048609365 12266.8332070905 1672.65275314347 6511.62710137982 19026.2113335314 21095.1495010683 2319.55884116109 15899.0268176722 1573.77700242617 54807.359942976 1771.44410555861 6040.31936161116 4549.74998737827 15386.3951485389 8678.47238146503 38102.6278579015 2272.93792195716 20111.1810071668 95274.0775827176 6082.07762143923 63680.9030680436 44354.7725755325 33783.2771797668 42831.0131988411 86122.7233430296 65849.6024609549 160640.323064385 553825.598921655 51439.7340884973 47789.1230969042 2499.34028222267 17405.2634396483 8964.15365189034 40561.261217219 25376.5698706957 62446.3989817189 31729.983437825 219611.651013097 15764.0059367241 12631.0616012882 43905.3367654582 153911.516516671 190820.031618422 18206.1390575144 38897.1241022221 22300.9828008795 1704.56686740959 3203.07395894772 10763.6779208050 199971.701542707 5605.69457463872 10885.3696528203 91517.3530474397 12053.5927355413 218.640719192204 39323.1420464047 76041.1003559223 1879.73982147729 10725.5593458235 11516.1405172296 unclassified DrShin02_ID104 DrShin02_cmb_ID102 U 2058.8 541.67 Win060_C01 FALSE 197417.707419274 88696.0920241129 94345.1728037902 290685.609340689 185676.316196935 82370.9340688034 123062.162710228 300627.777728873 292970.387722673 170468.290788402 123367.620353664 653262.859763101 116559.715332554 153440.676256656 114101.078403254 578567.187652043 114035.343484922 111905.886800898 177879.768423696 127731.469912309 590582.891392064 168066.838136954 314671.485571876 962570.842403794 1496987.37949992 1288339.53089794 1234120.82339557 1418295.45850020 673049.844607447 961259.768684417 345141.260536075 106878.230448137 195057.079235158 415581.588682601 57403.2382974832 119567.726217159 235008.184064444 425182.554955935 395697.042407662 413225.847129144 244223.316859065 222607.437982699 155144.563907081 15581.6660095449 117105.135833442 130387.704869508 117613.113005723 361706.791011038 306729.779019963 518809.728821266 229342.705345177 133730.021594811 432335.404053366 263780.974197691 282303.664238146 169050.670981802 124281.682946518 102974.925242713 37559.3459479446 433513.835550164 254425.323369659 626982.553210293 504470.043169716 445631.17854733 161962.758085165 117319.154972783 651806.334480245 215501.983449781 459370.996251062 433274.574411457 233138.020535634 887791.54391682 531353.899897406 892806.743294639 738593.230750126 253090.755598107 176992.068623054 283115.025955643 124023.723242702 304781.399703281 430066.690440652 125035.866125776 304778.520071186 2665832.39475293 3200363.35070616 4283330.71046086 3762520.23422696 2545036.15434007 3176987.31787575 5030043.85674634 3948366.02731591 3539585.09154133 2780401.41072848 2840635.93636172 8124114.19634558 4106744.34660134 3648428.61331424 4728252.10441404 4459472.74401635 4485766.5051023 4839595.89101852 4775576.79679638 3310541.46388939 3038337.1807464 6676125.93568483 6721576.7257519 1322687.76086816 23137590.0013994 406.639609457394 1321571.60116219 1612476.33964919 2420898.28742613 2288000.91493293 1322112.53588164 1645885.10170707 4298546.56609780 2048872.63325548 2243553.57058259 2754560.70620313 3390103.79098525 5182396.2121096 4378334.88599952 2217094.85680751 3064734.8109935 5431274.73015691 2331388.82131767 4513630.1766006 3668548.34897158 2799767.08161954 3862681.38400277 4463962.78210873 3838656.19473745 4973450.68740265 2207176.09315432 4088667.31776072 5036691.70561847 4555697.58018898 3859774.16877984 3973043.96485172 2351302.66911420 4495533.78368705 3685731.09725584 6825648.54566749 8113569.82674083 4708762.51324062 4458288.19577032 5218307.05952112 3822502.51959616 3017380.04142219 4057461.45443581 4068239.26611623 3386038.34853366 4234352.39923458 3843071.3384989 1972106.14245471 3418576.5771544 1658303.11747785 1665358.66944456 29835.0507483159 1599220.60851589 3910622.98369515 3238919.29976717 4651966.8095804 5560930.35937326 6002434.24444249 3532759.98579847 Marked DrShin02_ID105 DrShin02_cmb_ID103 I Phytol (1TMS) 2074.3 544.63 Win060_C02 Phytol (1TMS) TRUE 42400.4320794612 179052.865583049 616.014317504628 5570.8800196655 113800.354829364 175241.316534073 15489.8258339453 101212.662062852 136180.373106019 78503.5293120012 169956.609733495 1521.72849491116 173549.771822387 108593.854220468 101978.413498566 142120.031266509 57884.3070464655 98776.395222174 19823.0619852367 67959.514737394 146132.065752407 2949.71283245173 33146.2366110195 299887.424384011 286860.21086941 257611.009307622 366875.635752404 235513.380482105 154482.808942369 14469.9204582419 707.43654831955 95332.0574606857 27180.5178423816 4441.33532518291 14931.2177374434 195582.698828967 69371.9604851805 196603.969291600 25525.1245903050 156558.633273134 114637.637677280 195841.493097867 158255.866137351 7884.89674995569 47454.2513287064 93290.8344647401 13600.141357212 42100.2348774338 397497.949441187 41222.6192203819 140249.135311587 201437.522862109 238603.334462255 26773.900994853 1876.91002009979 942.51451208448 96928.7205351832 193596.856335552 47132.7678774083 54526.2862905873 152950.198026766 45396.1123969677 6971.76828236531 69663.8292633921 134672.955292133 115641.363518810 100278.014780066 43685.5986728827 11352.1988151687 167927.371356523 199579.024173873 312396.748951474 241944.341498325 337021.235624745 251841.649161336 45586.3422462203 296044.920071497 239816.109954614 54625.886562465 104555.446948143 123601.562838018 159965.895230111 207456.610996888 598308.975211956 1599059.72350434 616176.932475312 1003870.86418488 2051784.47386393 1336984.29053121 3188832.58356699 721553.674613442 969773.4413638 720710.12513508 684642.753429801 3101118.92823491 1018565.89310515 951697.813618434 1212921.73214853 910496.285538869 878963.897331865 1130272.84874652 897605.631492914 1030355.25794261 1114357.02298898 1478955.98162471 1573445.91761731 313321.46561854 2268918.30334607 693867.338493066 287986.789956060 553427.537639848 659008.648565458 630373.539330168 1109114.57476028 1193480.05640859 639296.805842779 1001739.91750167 450383.824046348 1333260.65586676 1027986.06845770 851283.960592542 1068042.27885006 963726.15530361 1338129.03684149 1436171.74967124 989126.593379023 857608.014481811 909481.298364814 626133.230640011 903650.399603842 827297.136042413 1129316.90918979 1217933.70833872 1091298.78766946 1003410.62095464 969105.276274404 780672.151331224 790700.833331922 1053819.34764337 1200232.79683902 1038130.81216755 1013296.06390278 1006809.37917407 1062376.21100078 2269787.10509085 1070303.57460935 1142818.17015859 810320.975021368 1012758.66482415 858385.097497849 782181.19954034 663652.755905317 2477570.10384653 2192193.97166206 197837.021476955 293584.544388599 273179.280004889 176958.818470284 40003.2127635194 155679.262398748 1668049.25847867 681641.742769062 709782.536617914 1105186.28919754 1198701.22849667 584147.101278368 Marked_M DrShin02_ID106 DrShin02_cmb_ID104 M1 M000000_A221004-101_MST_2214.3_EITTMS_ 2101.8 549.67 Win061_C01 M000000_A221004-101_MST_2214.3_EITTMS_ FALSE 2089613.43800544 1784051.900426 1827207.29119408 1941244.74628881 2231856.3432362 2407555.74390329 1463055.04820466 1962087.65370718 1674789.14807688 1659091.31083103 1467284.69942127 2050235.69334835 1981047.84862377 2695230.04174897 2646982.12609573 2319278.43323525 2119969.62021968 1817353.22535848 2315009.46695565 2214940.62395821 3176159.48364782 1916596.50015873 2759901.05915878 2682948.89768423 4052948.22720385 2954274.61540516 2756995.87130141 1950973.95198442 3455973.53136438 3366049.45986962 1748208.29931720 1882981.39534647 1734501.33338620 742467.518704732 1381292.77981784 1605365.8134965 2793202.00435579 1644182.88666179 2607480.53860713 2185170.68810254 2716837.96309388 2309932.98241781 2039494.39010427 2767208.28184949 2121515.71793665 2403052.70286383 1540828.30454694 2670258.69019461 1411282.89651981 2209082.39343745 1693039.01404686 2417151.91865552 1604171.60925177 1728216.96127089 930730.858365334 1338116.78897846 528997.599412734 1097112.34312959 1590567.92075480 2082483.88043223 1723935.69271127 590597.668276433 1766718.84207500 2459956.34401857 3085987.54986756 2085395.21619121 2738001.77941198 1860578.56747889 2187044.13445734 2139853.84415579 2462884.27733219 4436001.58908793 3729717.00699754 3929697.02192688 2859958.24372585 1241919.28525081 2364325.01395884 1991755.18610459 2488114.56976591 2183606.32800539 2591057.50116833 2124313.19917568 2714832.28436594 1014448.46526669 1182462.33236159 1575756.01376219 1114840.93211650 1495317.15563322 2075010.77738716 4147848.74780192 833928.400225246 1466714.15853752 974843.87065641 969989.68270572 2607305.80531524 1338536.09824841 1714700.20399764 1590154.92443464 1538976.03050010 1108086.50971566 2066875.58572027 1404217.62466204 1568789.83034868 1846272.14087019 1713231.7327767 1533403.63284788 569251.058193976 177370.384014718 10265.5628852708 564633.791747732 1446920.61516274 212538.108865064 1432019.97731777 1473771.79687196 856054.172574909 1022633.0345616 118900.140184798 714845.589375089 1372852.57112170 1824589.98072175 1158221.16493511 1611823.37072164 452417.099949224 1401434.75042424 1737961.44881187 134540.145027329 1439097.43719426 1467705.12761215 1128076.8281942 866637.664887329 1383800.60509661 1196263.63385129 1487607.64682150 1424498.97579893 1510513.35585241 1201791.55462974 1645855.54049353 1333814.29643256 1543212.26274350 1391968.88262545 285053.811362123 1963475.09903133 1311475.19142877 1860294.93899493 2775867.32059212 1433052.49584316 1326504.31386736 1455529.44077432 1670577.43331959 1201521.32295460 1294013.89311026 675152.356975923 1262375.77858622 1348016.52307194 578137.032044397 996357.154619239 891124.104307508 601930.400148908 794219.928171986 335059.437065441 1450803.37236489 687101.601923705 1170809.96842920 962841.735382452 1603048.36213342 775814.215394901 Marked DrShin02_ID107 DrShin02_cmb_ID105 I Octadecadienoic acid, 9,12-(Z,Z)-, n- (1TMS) 2117 552.39 Win062_C01 Octadecadienoic acid, 9,12-(Z,Z)-, n- (1TMS) TRUE 17345184.1581755 17123800.3309874 16017261.3962723 14289431.7376785 16270445.5217806 29201043.3873846 16102050.4015215 16023972.4700890 16645226.0915439 18591227.8903603 18027381.7363596 7247405.48696938 16915411.8679985 19706759.8234757 19584285.967989 21638301.7750659 19927493.654807 17135877.4815190 16115283.8528911 17186965.9888056 24385429.6727256 17758050.5119681 22724720.1608977 23745975.1314785 25478044.198639 10784103.7773338 28319284.1698687 18609008.8513248 24896527.5029866 10761535.4091645 7869884.61934876 18551010.6805380 14542331.4105007 2578026.62209918 14757665.1881498 16350042.5950979 20725391.4229578 17058290.9663454 10107169.8834806 18693489.0900763 19966971.3318328 18927751.9850745 17786626.8745201 24489745.5499656 17347175.4616370 19816448.6200136 14041081.2049676 14863077.6078021 20056446.7927184 17324693.5665193 21385455.4655146 17387031.5390149 13488243.2392043 13670983.1053238 9023328.56690593 14256314.7801393 6377372.16093905 21012564.5275418 6131518.47224837 17621638.0989495 16268684.6247914 5252053.43053883 14601113.1613261 20860265.5564706 21032541.4007567 18238640.3489890 22326095.0445719 17303767.7485018 18575310.2901870 19483027.6779076 21281196.8095287 34743115.1676748 28368846.3973389 30392971.4342765 26269432.9688371 12412225.5975719 21274107.7265824 22238021.7026028 20451532.4692363 16461076.1163592 20762482.7744275 18632394.7861771 22214558.3123785 14251058.7230351 13048826.1441664 15329266.5912713 14029568.8409013 11305680.9183247 10913710.5699770 29971604.5164453 13723100.3259114 14258307.6228539 14328669.1164185 17828768.1704684 21759488.7151345 15878293.9351729 18431259.5227464 14387516.0958317 13503493.1130427 15393146.7654428 15440920.3119239 14379837.1222974 15402495.9874092 14825236.4956153 22856568.0411236 16897477.5391548 8631577.04230788 7420103.29101288 6484655.62857282 7288892.65287889 9549952.76746054 11053636.9872346 11559655.9710177 14301674.6488873 10808325.0536805 10823863.2884673 9702582.96132733 11423645.2236321 15373157.5497313 16876164.1974187 14685751.0337437 16246879.0206254 15489579.2995268 17172494.3305298 17882315.6407176 19239097.4264075 14746535.0166562 15698187.4593063 13089668.0669820 15208018.9461665 16522847.8248648 15294138.1856610 13919310.0177869 14570352.8021515 16823780.5712704 14754847.8460241 13073845.6024431 14239248.1300177 17403010.8345638 13222015.1746707 17912254.9785205 14540570.3314988 16597352.8747788 17634473.9875486 21234822.1955368 15099981.0953629 16194853.5663193 12576129.7436847 14651933.3210128 14507013.0233949 16546525.9166503 12351034.9881809 11847427.5596305 14393466.1283093 9197187.26881233 9133368.19347847 9266585.47435415 7998105.09368527 8718475.87552837 7457361.28830857 22461219.5802232 12779512.3377422 14210500.2946481 15016330.5963435 19397051.8309103 12928933.1609744 Marked DrShin02_ID108 DrShin02_cmb_ID106 I Octadecatrienoic acid, 9,12,15-(Z,Z,Z)-, n- (1TMS) 2124.3 553.69 Win062_C02 Octadecatrienoic acid, 9,12,15-(Z,Z,Z)-, n- (1TMS) TRUE 10492272.0482910 16522752.534312 11327072.3835489 9906884.56227882 10382353.8832680 179441547.109797 14430502.1550332 21775895.1055321 29530782.8474174 28475773.9569390 26265530.0217787 24063837.3975962 23398504.3430021 13842215.0247610 19081154.1999124 48711977.8398061 20783787.8970787 20819384.9888882 12684741.1155469 15610383.8278656 15089489.225995 15542881.4238748 18095361.3893268 37117797.8593536 21175710.6327891 36417501.0181334 44800972.0639128 32435385.5035274 20758487.7539828 15740924.1799900 23098234.1650756 19777300.2459091 14055586.8065931 12415793.0918828 13990435.8279346 22701170.8720352 17107206.8941611 56941150.8742319 19921704.4564643 18725376.7780166 15176802.8156045 15808115.1110319 15449634.5354115 111499519.013340 9287243.49258431 11390766.1619173 17558131.6249167 16147404.7003203 47144534.566013 14232460.6287020 30532653.000377 17415854.9865976 23816115.5117723 15357104.0989563 10324155.3055078 11281685.3187719 13216517.0249489 159177311.595025 9852145.2613925 17873735.6156025 18388957.1156486 30328025.2586039 15528154.5622478 18430284.2220981 16131348.7017034 20751507.5019532 23191597.2245635 19461057.9529885 16976041.1980932 24894700.4723302 27200076.2719574 33482428.2205201 28026482.1049214 31375595.3036017 22062976.1222317 2430977.85092907 40588376.7077437 38978037.21735 18251303.9645611 19186439.8110191 10342225.1624887 28349788.5089948 27984838.4761809 21800836.4184032 23063855.6690176 13979587.9271102 30923572.04496 19765740.8531015 20526152.6118521 122131629.497405 22744298.0552624 17387674.5931721 19876205.5459300 26543984.4473947 72856389.0973429 28305689.0342149 23209341.8464936 29207843.3799225 12237984.8631149 19680731.2529399 16458762.1311802 22061538.0554086 40330848.170081 16887048.2448971 54222675.0770683 29015828.5924588 5553419.62811345 320826.46431353 843456.558424976 4023524.49647204 3556691.34602411 4310112.02929547 16719287.6853820 18075831.8879048 31820091.0951296 9223677.56663498 33527387.3679556 19364663.2092669 29648792.1321322 20295262.6939929 18673743.3234743 28030006.9210499 25896742.7339433 21641667.814757 36698466.2070842 20911045.6475735 26683638.231799 34523326.9011478 19197410.7925528 33481129.4762937 25539773.4635383 31463731.918837 25117194.7201937 15428853.155619 32507044.1341745 27982191.5168891 23635428.2286134 20662291.0579335 14948726.0871998 21485252.0450829 31958786.7628372 13480727.1696026 19988711.5267057 16448218.4870113 24907135.0140952 37294454.1625587 32350193.4899575 12323918.8606634 18494734.8104692 13318562.7396292 19174200.8641835 17647812.4106791 41732073.8913646 20302680.9470205 4119439.12894559 3591105.27111016 3837914.9623674 3083875.43539032 1459258.68590622 3834570.89318228 46513403.1581108 20602114.6799929 18623031.5968928 26612233.1700843 34773347.1397771 19951241.8640364 Marked DrShin02_ID109 DrShin02_cmb_ID107 I Tryptamine (3TMS) 2144 557.21 Win063_C01 Tryptamine (3TMS) TRUE 3165496.02292462 5916404.37794027 3880283.15649921 2732593.23564932 6423274.75056897 6660094.11114814 6784714.01895423 5216030.38759066 8496910.09271106 7125059.22199703 7703576.27073656 2604586.10303653 7161793.59848747 7966715.31659762 7383659.574043 7499235.2571166 5459059.01740554 5564754.06914064 2443023.94682091 4153180.21038662 3867792.40634996 4163198.62237728 4324861.83350974 8183976.22978078 5175414.87776709 13013316.3459853 9029485.34803399 6537564.93020915 13750185.8838768 9570217.27840211 6292499.23016762 7207102.84133799 5564162.54356508 1735549.51082975 5123556.88237451 7090521.50583898 5886980.02093001 5020068.90657097 5433403.66547201 6162561.89886025 11464181.2733692 9637132.32513775 5300507.62364373 3738230.5342701 4754229.2016122 7079336.44185732 3934124.07057328 4141615.75948179 8733459.97618278 6735520.63796218 8598803.22888439 7682254.26510932 6147566.89663564 4461810.82613112 2776432.29416567 4716684.02219187 2934809.91558613 7008555.74542671 5541350.08235031 4733404.88651955 6499947.42615237 1955.20847283241 3026386.67160929 6573307.61960465 7447758.59753316 6077318.25214502 7863787.636828 4025442.7871372 3404718.39210941 7623041.4935165 5486051.89353621 9832070.0597216 11622205.7282568 22857927.4811989 8107910.27505559 3298745.98414147 10762902.7781192 7063379.167578 4650726.66662126 6773148.51585461 8644560.0189665 6341671.24974298 8827987.42939437 4647990.42435865 5541390.63500301 5603278.10853494 6988687.66098354 5964113.61462567 9181412.89917821 7442423.26246618 5866733.18672857 8271254.9622007 5869317.95151645 6820580.18217833 5402597.57816586 8163684.1521078 6913124.87703 8353597.75370147 6246500.47527231 6237759.15803761 7118623.6931635 5153385.22320023 7726875.17359552 7344762.81282482 11084136.6056749 10163876.2514872 4189163.14768336 12490874.6946607 5061678.02603221 3756622.09812836 4611127.55034363 6166669.81282735 6094684.35934281 5345160.96284079 5227045.8677075 4270493.42643528 4819359.83464717 3603773.57010181 8797737.66113943 6765801.5797797 5538090.5351507 9254514.10633162 7100457.72125456 8335510.6401062 9958719.75810823 8542251.9060377 6313701.69916239 8653279.88299613 5702702.07197721 7338791.99562684 7273342.06525153 7509209.99600489 8530625.01009724 7771271.05575158 7767697.53116349 8485306.4032239 5383998.25118231 7434093.45858157 7800746.61014317 7831877.67621353 9714807.80395043 7874759.36269743 5922832.40325333 7474900.36016849 8465628.24676505 8606483.20722821 7900888.83203811 5862089.44477641 7742821.39482703 4629480.94683497 5477482.92506975 3787157.02493136 6437910.9999704 6235649.08799557 3276823.53539585 3052241.49584944 4108207.87111598 3662958.42422349 3483505.24558516 2828694.51225271 8687623.96675186 8492174.92829245 5836948.20181337 7615780.89282242 8814972.56561737 5930563.21326679 Marked DrShin02_ID110 DrShin02_cmb_ID108 I Spermidine (5TMS) 2160.8 560.16 Win064_C01 Spermidine (5TMS) TRUE 7323193.26902816 4635317.50526175 7603791.59976674 8261344.33036464 5964693.46914308 13172278.4417767 5202165.37561097 8454353.95114795 8889912.9666203 7921110.45592927 7912166.66766516 10377590.3212613 9705970.77859158 8154964.67752042 8667780.46651004 13116289.6504635 7983081.8926539 6670652.43789188 10648201.5422335 6332231.83162759 10087116.4818150 7353292.71585074 12142712.4787510 15491211.1474888 14371944.3355869 15774512.4982699 13848050.3576635 12343107.1320707 11794994.4110715 13111728.3678442 9523515.0359614 6925798.11604258 6595611.95185846 1073.06641912508 4432100.78032212 5719861.15154631 11464994.0158014 10941198.2445503 11955149.9386034 8819898.44462794 9220551.48593634 8618202.06646442 8529759.39972265 16704613.4062528 6247853.09393899 6421441.43706435 7260713.03580285 9739290.6254056 9459081.5506493 10562173.1665875 8745885.4934235 8665742.5464827 8486726.00590483 7170613.74894305 4495946.29785123 4829692.37758787 3028320.90486785 4030655.91236817 3490027.73785991 11307012.2282163 5889415.7722044 6815939.28740164 8664725.09706735 10743612.7609487 10293649.8416641 5988988.76642274 10563526.6646345 8147667.70818072 10337972.3112508 9222505.91120114 7158165.11524973 12523229.3849843 13887036.4796562 14904693.4033847 17500764.6352837 12755776.4321894 7930742.90757501 10569086.8720631 5856194.95711707 9740396.95034556 8278302.69856915 5949889.98349655 10778655.3646851 963467.353589708 7050364.714355 3417983.5498733 2103247.58854239 1736.52532957735 8395376.49152554 24245709.4571736 2862075.77130233 6174114.80744711 3117770.79284426 2837522.81228986 24211742.3073980 5247842.3318202 5066768.18584151 6269225.28413551 3665162.96846479 3472310.18731377 8858471.84073318 2566355.5697356 2691142.31930882 5863020.12759818 9296373.16256941 9807099.0436738 824069.342335575 397801.441635206 1136.72652191969 842916.570103306 2539069.28737458 2949758.07913656 4099472.23074874 4273140.56925225 4563008.87191823 4242912.94059665 3959453.55821514 1643740.93434551 5611159.14885882 6395333.89622656 3715855.93548881 7431927.25468222 1670.29477387582 6711882.30664183 9989196.71324906 7514940.18474984 4868640.30456885 4597346.82582137 3512681.33594956 4975201.99633879 2312280.18575310 2177155.93956833 8080583.5021584 10639606.1755374 5311971.28682153 5437304.63435143 5026010.07578309 4560354.63369762 5735320.3505253 8628066.27457822 990.44400007695 6609362.06150048 5407761.85193539 8299090.50549525 12206849.4149558 4778165.46481575 5069933.22138222 5481111.72539081 6014863.9274996 1567237.46370234 2267913.52776704 2054471.32438851 2309.97615700238 9143874.7628178 442640.203744152 2498369.14605991 1912824.49730213 919834.227353598 1656672.86603673 747439.883174066 7486536.8323241 2549384.33091767 4176485.44973322 6874386.07186968 7762289.06398194 2326996.25729398 Marked DrShin02_ID111 DrShin02_cmb_ID109 I Cystine, L- (4TMS) 2188.3 565.14 Win065_C01 Cystine, L- (4TMS) TRUE 887746.001508043 326998.71901424 834749.675843192 17960.0049774726 586822.265389534 735703.543463685 367863.471806624 911789.610991896 914353.536784743 834739.220631856 616780.54490039 2792.07391380167 835144.914233597 630532.646339584 802153.062243945 42527.2438468447 893119.397958582 788508.709242001 108792.377507410 314383.860295601 902689.704043345 694423.775413523 1060062.85862734 1320594.23608589 729451.323953687 1368547.90392838 1168686.89310232 1142898.96710941 987310.881688717 546914.373295821 148.630077186802 722456.051816024 29463.4815219279 NA 218677.208950838 490694.681788547 1137776.83042782 997.767148636945 1107889.27958105 786441.193135816 527306.636519382 748324.708340167 1136331.78374940 16553.466658622 476437.77486481 418994.817524623 13764.9322725311 778513.883733915 1202756.28026670 899724.5306288 785044.327440623 655444.094030666 842679.65923844 890067.448176173 NA 13613.4197604905 467338.560349814 88263.8862153897 373735.114567536 1020738.58424553 276023.974726223 NA NA 863248.322181192 1048356.07781342 284891.165305003 67375.2955394517 1082306.38679254 1309606.11945956 40928.2629788594 324507.696831703 695523.739613684 1487078.35267927 2198386.35795590 2655924.97164884 2291959.00824255 357359.084408569 2007960.03948173 261792.455155580 NA 1611656.09839512 421932.03591229 1801511.17439197 80093.3162938961 44472.0726043226 183804.786006748 148338.761894053 139907.460749094 2501961.11991618 3052329.04912787 174949.763702837 112259.440911523 240411.310030581 288060.085636982 4546967.11887883 909287.405751326 661896.857343786 733482.998957142 224774.165411174 379004.583010260 84438.0540474477 166760.659030444 325953.518377591 457702.295579315 2047616.59741920 68634.1755395968 81509.2635180835 18142.6626897448 NA 40824.122349453 21747.3173353734 399.314381532176 7205.54181620721 708.245223523126 80.3390546951182 281052.376073855 293.825185250973 37227.7674613924 803173.67737279 558247.563992303 76907.7425332397 517888.394930621 57174.6536058316 16079.1074822402 3233487.52643473 3418361.43103618 374613.934553544 360213.517180262 207930.416107025 358386.344427758 432542.365137310 293940.473798379 1008299.90903015 3639045.3337613 434321.850464939 422331.230368763 83354.1314260763 198762.897731547 5760.83665914415 32038.4666459336 9133.402603555 23107.10652555 289024.779971116 1801590.40525450 3268359.42410591 207853.781356065 353302.435007396 680883.721093886 1325611.84021492 80471.6318655993 166809.446130371 93485.684684238 94473.5248042769 22694.4750140884 69562.6099588747 534671.388457786 18474.8109203805 66319.9976230367 663013.485076217 61765.3391021498 1203261.93401256 289222.691987409 300386.80492512 989910.663282676 54849.1893760259 67393.1677681865 Marked DrShin02_ID112 DrShin02_cmb_ID110 I Glucose-6-phosphate (1MEOX) (6TMS) 2200.2 567.2 Win065_C02 Glucose-6-phosphate (1MEOX) (6TMS) TRUE 5995118.13825277 4723764.46699647 4697144.51941908 5241667.06922818 5227988.75373189 4113489.83915714 5210015.14764238 5389448.4052824 4636046.61375204 4302919.233864 5915234.76245754 6691509.62023227 5708473.97182747 7521571.50466483 6582145.97151835 6626090.60732415 7696443.52476926 4647610.60657356 6397097.08042346 6507421.5035345 9676946.14533608 4625849.10674656 8342978.75433054 6819946.78453866 13151379.7290649 8405772.3744753 9081750.63161492 8219016.98604723 10774967.5828388 8213877.32886901 4133411.64927746 4862735.93846927 4316499.8270426 2622064.42482924 4398654.47768028 4350660.21175061 7783596.3403194 5402446.49197888 7819169.89947011 6953350.1378749 7642627.41978642 6128960.4167127 6265270.87095327 2972613.35828532 5568901.40794348 6395629.41399765 3412567.16696015 6138545.792638 5102036.89246846 7258707.56595402 5588964.7309966 6061049.89275425 6117819.11943764 4423421.53480619 3028270.32888387 3920434.33733762 2356059.76087061 1268192.90745731 3435259.52531589 4969627.06311659 6041023.56287446 3200930.97888613 4576002.6817262 6368611.44919978 8377630.64230462 6955804.86835485 7829378.64397264 4606469.57345333 6274308.59753461 5578285.80869509 7484939.36572974 12871401.7649715 9746503.94581427 13395657.3038121 10401458.9174783 7400511.23975642 7111122.98268313 6144466.03066568 6349704.56950704 6889524.36349571 8641563.58660312 5811171.59244557 7754679.66836843 1816022.36683967 1570490.43967725 2885347.50210582 1421333.32094036 1852153.93943387 2780124.80986217 2586733.87328038 1159104.39421132 2056771.75171288 1057718.53938313 1376677.16193670 1946671.68785797 1647125.78044803 1731651.50834038 1951881.63290703 2261536.53870120 1057314.12526354 3672474.22742333 2373373.1579663 2606997.11512481 4090009.80222289 3689424.62995371 2868109.7085816 1115955.26365923 NA 757.227930038877 1329020.16211104 2353980.66138477 2297308.09158324 2407393.31754223 776849.201932989 739155.599934731 1107035.67647707 903803.827157436 948410.440207278 2496930.86681806 3193650.60315036 1946080.56379337 1919615.93988592 2989981.50140692 3390245.56618798 3641332.32434868 6986205.96957146 3378253.83799985 4221051.40184896 1933485.22348367 2310603.52446923 3163074.85989765 2427663.01352159 3104318.73365 3904350.88154779 3490307.11071963 2432427.70587970 2868055.56217743 2153222.43807595 2504724.04438587 2274567.60778272 2212390.84111032 2872070.16214671 2670782.06534354 3523929.16165539 3370809.31331467 2207073.41005123 1953467.84233098 2520412.52165549 3295137.97654503 2151713.46544745 1692279.35928516 1010729.62537743 2156269.0541854 1550029.94667493 1399795.12728402 1370477.03630189 2127718.98879950 1141054.94105240 121089.781745818 719737.840714518 1880356.43760503 1749718.66234286 3232207.12988978 1908906.52768854 2600339.50091235 1750387.07150849 Marked_M DrShin02_ID113 DrShin02_cmb_ID111 M2 PR_MST_Acid (Fatty acid trimethylsilyl ester)_2204.2 2204.2 567.93 Win065_C03 PR_MST_Acid (Fatty acid trimethylsilyl ester)_2204.2 FALSE 1244222.47161944 643401.512791867 1393494.09208267 1140905.22984848 803516.302942687 718999.79873199 633232.4664413 1110299.20070952 1231163.50694147 1818733.26061341 266611.599503241 1228127.49410367 604752.66357123 806319.379233156 894722.444579076 1564365.77055921 649935.221459804 694141.61020157 1156208.82823376 778855.048040321 1957559.95482596 1329848.63489698 1956810.57837953 1475189.55045776 2486360.20401902 1338621.64002874 2058635.51357443 1544639.50202207 1185353.67016615 1648481.60456376 1463028.39987156 853049.523570946 1308908.65436954 365341.323801005 493316.940543652 635300.216218037 1641157.78523973 1266690.01305831 1873388.95369337 707280.893249614 1146579.35879804 1061218.87719279 1171100.74897217 1658258.57982721 452635.664826132 1576212.71209721 776228.884335211 1119311.62036933 1604311.22203784 1120435.61612895 1615645.13862601 917920.27556189 1135968.19337283 990799.948028611 475810.148496775 1057617.73825968 317853.044726117 589214.374685689 1384715.24628029 1261007.74099830 608643.674867307 707266.413425424 9814.02607693986 1372137.86865701 1138780.20993016 906422.719450183 1894183.72876946 957019.047004733 993857.054225665 1479493.98487313 2158634.47318286 962666.900989614 806028.945358713 1286257.78427773 1555661.81299240 9588.71129152657 988621.009886855 1540164.57513576 1466693.83064237 1472358.98105170 542559.179697914 1737317.76418209 1445220.72786612 403838.859450708 720438.160019791 1333625.94548618 710932.341560929 597951.073787300 1549468.89030495 1634128.48255984 251608.70130264 1052545.55726203 575625.149042863 757507.298839081 611211.517453216 407685.782537129 532298.492556547 871515.687958582 799386.272370887 480688.535473694 1324979.93285212 497950.361101671 796447.661607674 1216862.39110350 1452538.91328945 1298564.94201685 284029.926240631 802752.911065842 6488.80650156009 237311.345782138 538264.327325461 651141.038257811 1368949.96155924 6206.43113311744 632016.397116382 1080488.31182230 716740.093644133 41762.8367353582 1299591.35653642 1351992.31870687 493591.637937134 1449964.67983241 1167628.95991538 1366389.38982643 4853.47354315513 1369530.99760381 564398.105552835 1031328.32154489 844385.431019372 170564.936640609 832319.887373468 511282.906784244 1201588.66034586 1026260.57595421 868847.001723985 660694.624714702 1933516.34574073 704259.52655079 5396.25677411608 909199.908306001 1155004.93972704 1175441.46212841 738418.925060914 1039221.9096957 1123739.12795381 1203683.86862775 709610.886464298 1278429.12534140 1193065.72016113 530527.864001713 880578.264765181 252241.683087796 564300.845119019 794043.20186015 302993.455894899 408363.816407066 608201.668534682 581074.454617752 103577.699306181 259592.916673298 1322328.23013787 553418.902179044 789622.519782095 1007105.94020673 1212865.27909546 624994.793276352 Marked_M DrShin02_ID115 DrShin02_cmb_ID113 M1 M000000_A237001-101_MST_2373.4_EITTMS_ 2243.4 574.64 Win067_C01 M000000_A237001-101_MST_2373.4_EITTMS_ FALSE 644038.461534964 1079013.38903019 6488098.31030382 768214.2956199 3164443.60776208 2320155.62617146 1380272.30004989 447252.899220681 228753.427985779 381015.445865943 2303489.20290573 33995.4872199670 3489848.50686983 2768459.33259282 4287722.19035342 54237.4228327938 4738525.79620197 2691588.92939994 617462.978953123 1274323.86264873 5320444.04160343 54138.7997632542 450057.445009891 7778.7006173047 319201.825236852 107171.004977836 182636.583808662 139826.7707239 5084087.59702042 4431072.30929941 103357.977110968 3623262.04390401 245875.442308669 28829.0286075946 706031.578751306 1664058.36154026 9169472.37427426 82393.8037863819 184723.883647783 3453378.99491838 2454193.34553432 3492382.08215133 7254736.1368628 507306.179121378 2584491.00845112 2102409.04077863 180502.584132139 4118278.54994658 68639.1245471733 631628.86033874 73301.7572756768 2887875.30904449 479528.448615487 160110.039559738 26131.9639447262 56305.4591552371 4121.78727419329 85121.1207178896 2593026.27664482 199625.725933588 893801.949613172 NA 52781.7927313675 5912923.65959473 6347670.53914696 946131.204883396 717444.079014138 669556.495652884 1090975.72439949 5532862.00680261 2058044.05982211 3109512.17282675 7054709.27478248 16622607.5446648 22609188.6361232 16487610.0484904 836279.12616248 190147.775055965 780288.260801282 1036548.2467929 11193460.9776993 1024275.47704944 8284514.11655493 20087.6315709896 NA 79036.7591020055 24185.1728936286 NA NA 598533.972345719 56607.2215587468 38861.1101574769 54840.010179277 50940.9017730485 4434348.2463432 451855.432992212 352474.17711026 170621.92900572 59684.0249205615 162824.780758866 3804.34623200825 89802.67471962 128978.135411317 204191.6440948 NA 2501753.57620547 41324.1627596959 3720.7994566992 13526.6842953685 13430.7627015312 1531567.86882607 5674.53431612607 833.43615274385 NA NA 257440.414565851 5022.45630902189 13022.7387015546 360008.914280815 NA 38962.8955201354 7004.51616461277 NA 29654.7483843697 55574.793369168 61077.5961928996 227411.403384674 66578.9375496686 81852.3545112873 169189.500987711 211822.934650714 96563.1104864049 609261.36788467 74824.6037537865 123385.219485550 79003.2471315449 787.997625237491 84781.7038856037 NA 8302.92325191223 28.2217727207054 23336.0575896306 262479.418341375 242725.15142461 66246.0795020772 37640.9680027616 117195.680982839 436483.199111371 18336.860251412 37522.1684043930 74958.3404073143 42085.6393414611 NA 25428.1857480539 50676.9426343592 688500.65699448 NA 58564.6472917798 10191804.9698234 20007.6054917162 368.984266127337 154605.580385151 119946.477393641 2080170.47051847 NA 17487.1346266696 Marked_M DrShin02_ID116 DrShin02_cmb_ID114 M1 M000000_A237002-101_MST_2370.2_EITTMS_ 2253.4 576.33 Win067_C02 M000000_A237002-101_MST_2370.2_EITTMS_ FALSE 2568286.88955688 1497855.91773345 2415988.54658721 2561253.99255948 1872464.18054773 2412197.1098447 1585860.03734019 2658517.06209329 2714611.00809894 2790479.69951799 1627007.86601056 1207325.97825614 2236734.05253907 2750014.77351811 2482456.60519094 2516175.24405360 1804773.58632796 1709613.22251606 3457991.44287622 2186038.86925823 3736174.24579268 2333002.73332958 3702911.65730547 2544284.29117815 6397240.6986667 4118147.77626218 3875416.20708429 3627953.77516538 4200098.74141015 5532792.92480377 2074503.74803831 1937905.78552995 1914484.73911597 16.8591034742903 1199966.17039584 1743121.62685720 3752610.90946967 2259294.31808878 3631335.01788322 2176356.61263077 2627686.30065737 2550725.97751259 2836772.10228671 2817485.65317311 1528512.00123299 2696079.88160230 1776576.10306183 2694101.92075447 2683814.68791882 3617732.27154660 2247227.28250251 2515650.26260294 3391841.04404446 1757139.04371519 759964.732504994 946198.185971435 216258.220245181 1014674.01565580 87.493355477637 3053048.68171282 1781863.42349637 1261443.96399113 2047825.96909572 3259433.31561582 3035583.35213895 2140768.89411615 3527999.1732085 2622631.23964091 2953085.00521031 3181620.93399953 3451190.40337345 3817425.55158437 3457921.15338433 5261962.78996047 4993672.78135887 1405382.52383755 2873188.99928290 2805920.59059112 2417911.50279573 3698976.87444854 1923034.34382629 2790694.12752913 3822888.82712863 791153.144638323 1420429.01976871 1305108.81986667 1426287.20659266 1110487.59503609 1423647.06085765 3258676.10059966 1166169.51048819 1284365.95012226 1207571.49376889 1097504.83710766 2879639.74358650 1492638.63958962 1451318.67353598 1934288.29543741 1586537.95802211 1335332.86583327 2026015.73288678 1547344.42028577 1228328.37289702 1768811.56716316 1340154.69491388 1778945.40912384 478604.018820912 374800.203719707 NA 460773.064494241 654887.955398895 773113.386314075 1291212.25839933 1343862.41505812 1266867.63615721 1549954.64607465 699714.989601205 607703.090129675 1491488.99709172 1777068.66891613 2004643.04505129 2342566.52491728 968050.014167912 1943064.57455364 2084782.28529466 1185502.81224234 1342972.41337482 1505107.84847761 1306653.92500095 1059455.89886352 1677474.04474679 1156904.18815791 2148990.74609522 1623850.81243105 1710294.47718068 1888875.64667866 2540627.99116304 1877895.12426001 1237494.23184898 1656619.05200299 1018314.83250160 2319301.25719709 1808950.64599578 1660104.22829936 2040517.20964239 2318827.44295934 2052895.78023396 1624474.00511822 1494115.66941918 1322148.80065554 1224887.79282959 975147.711243206 1569103.24022714 2098118.87568703 345100.236487676 470153.542513317 245298.367866433 415553.975615281 368596.405470222 363573.830794380 1542848.27847483 998704.869969742 1485178.28304218 1614133.70363682 1660502.41558584 1155340.96823482 Marked_M DrShin02_ID117 DrShin02_cmb_ID115 M1 M000000_A241003-101_MST_2409_EIQTMS_ 2270.3 579.22 Win068_C01 M000000_A241003-101_MST_2409_EIQTMS_ FALSE 4051958.93968898 672517.418003004 253846.488384043 1583356.18577611 1667569.45236820 1219560.90163161 762644.041620275 1552436.91840463 274630.568108464 323531.490540389 208897.025623910 2561.13416729932 668677.327226082 1718778.2332752 2010999.93481317 4738.14570223685 1934325.98433561 428839.177742399 2517347.00545123 829616.3747568 7792173.73638434 170657.924309468 3418551.66090854 2745.23689712524 8326639.64244004 4359.10108832893 3871.05166733317 4570.89290175861 2508056.75464031 2214458.51043315 3399.55263526598 1032911.72232493 233766.849983746 1315.73196309880 404712.604555205 740273.655987933 5531828.01035883 4527.65183802978 213596.037093729 387449.281216414 1952207.33386544 1017447.54904137 4222885.21223117 115819.543556721 1492783.79849712 2630388.01946957 47216.0926152331 937876.481740902 53685.5569482624 1943215.77559459 46941.3575261233 653122.018707943 3791531.52636048 59172.456701709 1114.65920317478 3660.86989613191 1215.27955167577 288100.147977849 1865.39931989123 165718.445969263 559456.567524752 1396.91549421065 2313.01054961032 326505.362729791 2615735.28786031 679549.88792264 3743806.12056202 4197590.49500857 4577811.6279566 295948.414116167 2498106.5126952 3575148.93309910 10916853.0022070 14458439.1825806 11739171.6420546 2042758.10851781 888776.286764017 97115.2200385068 856072.048096807 4811149.83971539 1324723.72258196 857538.77903896 2490416.65132583 59921.398085635 40065.0625679647 273125.274537803 42678.8526589732 29206.3695056395 192222.91875273 5806194.49585198 75619.8030268057 937330.572193868 144448.306671279 89330.992775403 2034693.40242535 209246.137112295 162605.141575733 313486.68795854 142414.98688337 132274.707773456 987440.64927436 105812.077203437 184931.168943965 676578.807911607 329011.042084305 373784.296967411 80575.5151313638 43878.8998440469 201729.112795223 17740.2017205587 124024.966854987 164206.915218411 98535.9979525606 140694.284691292 128191.490128789 489605.912861639 76843.4157801887 29049.8159793045 224822.777845623 100345.466956871 457199.869111116 675891.459958972 53237.4240451607 160001.348044289 181832.541516810 177645.682130901 106460.278461375 92432.1412589337 74076.3901013392 84560.4034899358 308077.282996057 88818.7934333072 776037.704067041 1965535.87680259 66222.6004960924 129725.496397079 124743.370515401 59600.3322218648 88391.8155377685 705768.558750548 1290.23568709924 691711.96689285 410227.964992719 1503630.95552544 404535.016428795 86626.07132659 218293.940407561 1281951.14472232 791826.39014387 73120.0196829644 457620.477849369 68699.8884243038 27077.9852205677 164960.759559943 96831.1455519321 841567.852472026 80948.687980017 245298.162369555 6838687.53609717 29855.6873895328 51067.0913931053 170566.268881 582323.772406952 71633.3329411185 179431.56764008 36845.7308808839 unclassified DrShin02_ID118 DrShin02_cmb_ID116 U 2289.1 582.37 Win069_C01 FALSE 819758.708777638 59130.4434160001 404728.024737931 361176.869911663 96786.9863903148 24094.3213194314 53940.604939323 212272.205547428 277895.464767454 238305.431184922 73028.5942728402 112717.164327635 199974.890931289 448234.236146708 310613.248049966 164588.329070041 33099.7530916551 23812.2284138956 406095.647408266 44906.4295418525 1789780.9052714 353029.461354438 807486.915157785 886270.532813238 2671890.75292814 549321.57674698 902390.566285303 552178.290474414 1158636.73977442 1125744.36083391 158137.670702145 363989.627054367 203880.505329510 9309.56653653285 275883.267317315 202013.723070867 753668.616196981 92295.0960570265 507543.334453094 51646.7774752653 796066.97160514 686951.836225549 739766.098190647 88532.4919027267 567039.543163372 991461.573331631 232236.888402561 359940.703145005 215087.2971308 483466.617367641 511752.668042617 64476.7091835629 477510.693468571 292296.175589936 63643.9369390581 288607.730238376 70363.492259955 4390.66157254377 74571.4109438394 532148.099484272 393162.419910715 74841.2688454288 200419.427479876 526522.086432481 101497.383638749 7748.69270124768 874387.734888835 481064.336405367 434385.174380945 321447.499241354 562379.356008105 2018953.30709667 988203.633824085 2679193.52865622 1398932.9067484 48235.3732226046 300948.505559896 390046.95545883 47938.2434863828 655059.075941514 554284.81333892 49018.5014403635 595532.091532336 12651.8751292702 1071.45863749392 61739.5908214657 5747.66161138201 43.9698241927909 210.473620693012 13295.1183016974 18489.5503903475 41592.2365074695 3610.64778634988 1334.77527169083 28435.2852572913 19670.2768058539 14448.8905876473 8743.18666561776 220.118186803474 3696.6408419225 72035.8743484329 12874.7213245191 1005.20848212758 103122.528908631 1988.39305334905 507.885721641859 13067.8169736403 5810.09870530473 650.229171470112 3086.65860853748 15716.9182438808 15661.1476876760 99.5348555182693 275.422432510143 675.607717449527 54528.6736550941 202.257606754463 1341.88655521612 2116.88335950698 18.0816328981987 38748.7928402455 25828.6774170641 506.499094096848 4694.88687991455 430.252472649970 11815.1927919772 14180.3851925277 4081.02770065428 16017.6610584172 10873.7352742818 7587.51119274094 4790.38297668753 41577.9300827647 82122.8664453658 8063.55781929373 32.2104042663592 644.294091320357 383.805149000065 3358.51762896823 2417.81291680638 22.2991754127799 18541.3864609665 134.426205283930 59104.0437130799 3119.67648802725 4427.39371857971 9285.9982037837 10089.0123974964 31927.5136225673 23169.9206766277 7675.69421432749 19368.9852756384 1399.905066359 5053.51912781668 663.621010933869 77321.4812697063 915.214309227057 1146.56239297883 117206.567002487 284.918810647573 108.362826133567 5709.16569003858 97797.3640016026 551.303109124354 1142.75941779690 18874.1933023042 Marked DrShin02_ID119 DrShin02_cmb_ID117 I Inositol-1-phosphate, myo- (7TMS) 2303.2 584.83 Win069_C02 Inositol-1-phosphate, myo- (7TMS) TRUE 2166283.5270337 1687643.17482784 2082967.89014168 2215364.45551739 1893545.08995480 5247477.82375377 1529211.86100504 1859642.66252649 2005681.58976523 1908409.98099214 1221052.82015331 2073529.58066230 1707662.76983003 2475457.89595314 2734709.44232827 2295521.78322170 2297130.14524393 1939464.09552420 2843039.40067825 2124392.69933726 3321513.56499033 2364781.97614592 2993190.72358098 3119914.46056067 3956197.24687295 2242547.98290374 2052702.01029358 1879333.49652452 2541722.66088949 3396404.14986197 1493811.37982233 1700713.91961146 1764410.18993397 504805.703684133 1610513.70212114 1783061.23681346 3063911.6222989 1772438.79964016 2424344.39839813 2045786.29455585 2002726.76198510 2104196.67785135 1957438.34435883 6287136.64227149 1721963.04497327 2274725.66080072 1337939.95040298 2116388.16664013 1635014.79501777 2452588.10285756 2033545.19815239 1898639.21150631 1344260.45663012 811702.37488068 534608.189666441 1135699.33667235 648227.119745895 3115123.43742079 719802.267622607 2167576.15400493 1636751.26636004 507114.523265928 1432186.36171614 2163360.83447686 2674993.03704254 2191738.4732522 2752005.67077022 2646128.15604388 2750802.11859513 2693130.09136483 2973350.78590905 3427976.02348812 3173181.9900322 3148943.89113613 2806952.66544728 822739.975233878 2765830.60730753 2628016.15597367 3274537.94646139 2278637.61544501 1731885.74781914 2875096.51568210 3014873.27232953 1377264.61220582 1073055.28931759 1462333.94297633 1240380.85262267 1148501.98165562 1975702.61635324 8220016.74716457 1156819.71323244 1764365.44028600 1337577.10173562 1234721.58655277 4279504.24443196 1647800.44511984 1758064.43466145 1850858.74022394 1423832.01149127 1472452.19220833 2404111.63677015 1827490.78358734 2173439.59698703 2027034.21448546 2175206.30564845 1726899.37436657 508968.699907947 36963.5124731621 6196.26950196405 464336.270381958 573195.212907002 857384.387910917 1362690.63596283 1368089.73491297 899950.435535774 1070945.34450067 989315.63219313 779417.211644762 1615641.52963516 1971212.91722964 1618054.84934673 1783994.27260618 1583401.64962706 1963263.23902529 2422110.87347412 2024109.24431677 1827774.23286416 2045398.11206809 1747426.46048766 894886.231856987 2254642.14994046 1548887.43849715 1514779.78592248 2255518.94484578 1937830.45574059 1564992.72857678 2903568.80803987 1694736.19832650 1285284.95420372 1990695.43137527 1243520.00337952 1653197.74331984 1768694.21650705 1770339.56571806 2743768.52581954 2073793.21925638 1602733.10756701 1338018.18478959 2152687.12471628 1424881.53340083 1896961.99235723 992542.189780928 1014925.92000512 1116118.54641371 551722.810956435 638880.70951782 672884.942104581 517213.311309527 1090266.09393101 390585.213550452 2365745.48476689 970818.38740544 1671306.39494859 1108330.02370136 1774391.50480611 1156530.87572685 unclassified DrShin02_ID120 DrShin02_cmb_ID118 U 2320.9 587.69 Win070_C01 FALSE 1262003.99681622 571981.91169679 27609.3421028443 990304.079074316 890761.195231033 276525.806497581 452894.475006888 1049081.11006472 147367.081058162 791789.58060649 579537.063851412 303408.989865062 1077057.95265732 942226.903996558 911770.721647487 475655.290795758 937327.636974792 703963.713850145 1311574.84581518 497757.628790301 1303425.22192684 1240.08933489334 1227379.15932035 104810.892184956 1688728.10363632 134947.708029349 173570.312170144 722.267757787017 1207479.98618437 251668.156246026 17199.7854334967 719541.110665532 743892.167944896 3897.3699001467 332668.700762339 454213.119272291 1560037.83292366 448527.017347304 1347.71868050754 403039.041345382 726116.54985635 742616.675071635 868914.304978175 423955.138481110 376344.499004122 679623.350223703 360223.108843143 781881.908763637 39628.698984481 1291368.48019181 133304.000074442 988613.384591954 1262199.15896486 3123.20359563142 307.30331639262 1713.46603465280 441.789815821554 40548.6366460865 12330.9938403260 293679.467058606 433174.321836229 59.5965885511375 417969.55472225 808926.743092832 1366243.45905336 463643.198328007 1212286.30696818 835815.826997992 1100793.19641569 811413.965315619 663567.373823456 801608.151641718 1092898.61618450 2362077.02518277 2722283.69464775 2738.52012566545 483604.341495677 74143.9658410372 372070.134414882 1226707.41539938 840001.291042898 359445.706199844 1322399.10721193 23255.1825037668 52746.636581013 190287.677007960 56899.0370733871 131357.471059725 506804.449393648 63885.9019675348 76655.3261724071 342235.465328317 111646.633086404 140387.947163365 397185.327649414 235849.558505805 177679.87054757 172838.062293732 146463.014607974 137588.067179125 723539.68711089 53611.6123801631 164768.906666993 208187.402624874 634070.406140606 489687.290393482 145118.683812088 52497.0532504951 100.320735510943 88837.0990787833 414044.151554091 436719.37590262 131061.662019446 36368.7199051428 7168.29829487657 114617.367338365 29142.0907084433 2363.26851468087 162055.864193323 241824.066228689 210173.108010261 222098.534016531 55338.6005706833 223844.414245677 419030.598140324 79594.1071555922 169241.263950026 234223.272402008 141758.660512940 51774.404719669 146401.470141439 358006.536401548 451919.453596652 1034775.8295022 178700.150319675 180963.047748324 96067.7381671398 101837.120530161 13777.1540689666 345145.682000807 13302.6638309506 443839.037973123 194820.374063632 672220.448229786 858942.502048983 165228.107473938 275222.946685447 254053.888928788 379822.343129078 41899.1390184077 84325.1931303242 52694.8902728713 161818.446082968 113186.549571859 50878.946307738 262048.235540600 369389.565164822 138144.806533543 1845233.18500477 84826.6398660066 84755.5506645875 83533.130091166 255544.529663508 74555.7036496561 103326.254152701 64889.4008576806 Marked_M DrShin02_ID121 DrShin02_cmb_ID119 M1 M000000_A250001-101_MST_2495.5_EITTMS_ 2347.1 591.97 Win071_C01 M000000_A250001-101_MST_2495.5_EITTMS_ FALSE 125561.121513384 805780.202461056 76780.3884397806 106589.090039682 614.074264375654 107098.178386122 20211.7550490278 37524.6889308231 155044.637232182 176651.147059834 16491.1482181632 178388.409824574 15307.8907676408 93786.9206980905 86196.988368967 47883.7939796524 205297.500692057 82116.2242299476 120381.259439297 27254.0739735569 107961.805467286 135481.61724101 309903.190787724 215700.697577371 3672388.61505049 252412.868729837 507756.073606041 517069.753286753 260.728286474728 3894403.34223803 77765.8974611354 37631.4023476200 58708.0924232079 20451.5748473695 427306.815113215 996.370909837824 149336.933141126 50186.7610235778 181283.823337316 197198.011185920 23166.8528619576 140205.36479032 96797.7412375443 4894.83438693201 3659.58217476886 199469.917624831 50381.2290762303 29785.042552934 309188.079088151 145200.775399900 237950.149555595 541.384617298036 116802.481948203 62448.1968072682 42133.8218186695 57790.0045937116 26193.4489060328 55895250.0082885 446171.211842686 225193.328885406 1850824.68680105 170541.035276036 116069.690145205 394021.604193566 4712.37893673246 9988.89518423283 188758.629744883 22152.2183999606 17863.8420222752 93479.4337739269 1483769.30644457 24881.1870411771 138.607150375259 12704.7658853886 8021.074457778 8.84658155574157 2841.66982378435 60791.9669018287 8039.61010767848 47421.6489894918 8253.92462014967 1047860.68710102 286.195360403745 151227.843264662 68834.4169675119 1055.71207424605 34332.4514978862 37359.7857877291 51228.6148045748 10470.3348040933 14441.2843467281 56926.4269381574 738.003784001986 3390.44238390984 0.0949047963460216 6543.03442552869 158.846193438461 62.8596154809384 2486.27992254845 1142.51017152435 907803.15401089 2764.21234369109 2222.23801543969 852734.674378619 186687.769665725 221525.559164398 9495.4317687762 198823.025167155 172334.053103842 49053.3277682705 208516.456445929 232753.053102456 3057054.92501359 241485.135862539 229597.46822002 2162444.96491464 204322.935157734 16415584.1316473 740594.240245864 1198983.64783086 59936.3783348739 3667602.75146207 594399.759179269 938689.711051916 54506.7186004901 50290.4057529768 889.446532941852 377.079741210677 3232.36579844193 19048.2160135442 694.539486872274 2255.45147745559 279481.261543561 17157.5726593768 2797.68294064812 649.196064412525 344850598.551593 7784.5287118743 178235.824231231 195859.815042174 400464.252033595 1476071.33035766 554.35220148373 5.71156468977481 33557.460525748 5321.97506801254 3598.76898528751 291733.979664848 178209.919474061 36940.0634155009 3865.27668712076 37426.8490851993 42791.8975423836 44237.2036394307 NA 18187.3175216993 71428.4633983912 3894.50932796661 4168.76073298913 3404.21308190819 121091.511988388 2105.62391738426 24573.1127549109 204198.316463945 153026.609567736 62383.9086267759 Marked DrShin02_ID122 DrShin02_cmb_ID120 I Tryptamine, 5-hydroxy- (4TMS) 2361.1 594.33 Win072_C01 Tryptamine, 5-hydroxy- (4TMS) TRUE 2468.30867422455 366.636293527584 1431.46555968185 4850.76545846026 10.2541216479845 11.3296246809217 334.280627176668 2088.31028349027 1342.64066244801 7630.91959561803 396.601646600406 6826.80216143266 553.950993003587 249.673572883850 589.568023216871 889.154410002066 1383.06967544324 637.16716407385 2176.06081996143 224.10919691938 65.9154317024112 6902.6280936814 2512.51215607028 245.745794445423 1016.54502887310 450.951476751804 2450.56839944517 3573.47992032781 2534.113162049 592.653973157363 4371.65908935143 15.2103593411059 3167.75004790604 155.019307696977 2204.84311163409 974.988688521304 3627.02115763783 2404.40352941893 1311.29913560970 2921.89479908936 3376.77812716344 4957.74398137787 2861.59124933896 3058.76562378916 2521.93023336561 2203.56246394113 804.60654170963 3837.69685370641 2.29150168133844 963.394014916642 2310.95120239667 721.422955559564 2715.12076061918 2204.73078290041 2194.54250437643 2215.17744494974 119.212019244174 249.373850993661 1318.61180862128 2777.80993758987 1666.11376010509 NA 1577.46297248335 9338.94209260884 7017.61014121137 1929.01390479150 2575.40408394203 599.837756411343 728.367413588679 4476.93274996941 11.8383376585752 4776.53007240492 7436.33061987709 6087.7769012958 3659.08999259688 395.280217425411 1515.53718411986 1003.51879854854 37.9281664271315 1973.28260232853 1744.05071302136 88.7401285285664 2613.86641034578 1063.73149471046 5573.27747259092 222.757451226327 253.301367239636 8772.31832189223 406.190059455407 700.858170264246 103.965036065246 40.7790295301527 2026.41753960591 3411.12841192671 5.64034258296657 2425.32156636174 1001.14526266741 6629.17983473172 1303.36624302059 947.118285519113 69.6309420366322 1855.42567406410 2582.76600668341 352.501104140824 290.848390238878 4312.18533843447 3835.02064284443 2842.27515852138 10.7152716806144 1643.29008784783 3392.87077390572 4624.08854231571 2.82827099809051 673.724500793427 976.263906353312 1183.23384004440 725.309217440613 91.8769277076859 153.677805543160 3429.34694496867 1928.31616250476 274.581725677108 1968.65725874524 2214.30539362689 5313.16590631349 1448.37009881820 1245.67929862049 6125.3233688092 2365.84769634295 NA NA 73.664795001115 22.9580503297047 776.155381649269 502.903322714861 2516.41255735672 21.2657774813815 3227.99638449128 2931.95370182968 645.435251207094 2701.94976080404 346.874191541488 5219.85674111942 848.019991680732 2696.49817205051 4281.65089466841 2654.96059028292 277.507520565831 229.798896526846 461.199244932735 2747.25799493567 2713.70489995227 19.7648171975088 897.75516611696 2067.79906838332 55.3080951689873 238.497377084458 267.144621099474 2049.34667273746 1044.78998468596 2799.99983944567 1006.15390508095 583.04738877929 6553.07851801477 102.310671456466 4945.56898514257 Marked_M DrShin02_ID123 DrShin02_cmb_ID121 M1 M000000_A251003-101_MST_2507.9_EITTMS_ 2373.9 596.38 Win072_C02 M000000_A251003-101_MST_2507.9_EITTMS_ FALSE 9344751.04724733 1284559.40640183 1404565.22464004 1983304.01104858 3012752.16460004 10572293.8508585 1532181.32807895 849637.91150142 1275069.34263316 956199.28990052 1974048.20145112 3610776.678614 2791729.26804161 3715695.03216923 5878869.84723785 1928453.69355207 6685104.73767191 4809388.55610037 11175914.2709296 1043949.25558741 4870144.6638859 2139322.97919132 880508.760755518 1006845.52021251 444807.239838476 3501440.65724817 1476133.62337419 1886091.52273434 3281924.13185738 892791.797800723 1732062.34051675 5440571.7753051 10501824.3597113 1452784.66956081 1332610.23455466 1574503.17172605 1331583.81434414 3060861.76142506 1394976.71528079 2510861.82719908 2185654.66462060 2357227.85605745 853496.501851361 4285887.43899049 3217566.16746551 2276381.00671013 3605633.65507952 4357269.27804311 1357142.95440773 734937.169104404 1057963.14110272 2427736.22668985 540563.425634683 2000037.08326165 2123973.39875131 845128.548355462 636761.210174935 69268.1265290263 120157.445385837 1910309.21053970 527659.424345075 437540.834078594 1452280.48900198 1288147.03195571 6624063.49946698 1029193.93861030 6419308.01084379 1584320.27601547 1743276.40155191 939804.967039085 1187556.02676448 1338881.27304523 6044273.41863967 12114583.9702446 16248288.9686293 19454053.1836037 526326.022060558 3598537.0000203 1051711.36217988 2815044.30058327 13058881.10059 545421.356350166 9500557.90343837 118050.537553059 221116.791412863 650.534385242737 68574.666959984 944.592444384833 14733.9721944062 11721958.3612676 252586.562680414 6935.3654894453 293392.162073457 106760.555062121 112192177.611824 1673401.35013023 1677166.60434348 440327.146362445 345979.763773106 604216.156737349 55864.3739179133 541694.417449516 298245.203465772 1657.73329325337 8145.09570714249 139607.442999529 52887.1658003745 824.05981655527 38.0683971786996 31810.1483148703 275635.114638732 101669.090589005 8986.96630819848 587486.982295238 3299.73826069054 808.160252608766 59.2135064940085 81584.039350048 815.281811482098 343132.083476898 243632.812144586 1226.0553380202 531.762076067585 363218.223379016 29010187.1260450 1647103.91766918 1693204.2779008 47202.283499473 98665.1741167724 451565.405716287 3407406.65657452 951228.991886616 1607.66026078497 31602.2047563905 490038.354229858 363587.390576467 7083.69613532711 200698.463431822 2016.83714840573 144930.056327586 29.070682308561 79181.4295268523 1654965.36410056 17406.2970083825 10930351.0799433 10213.6309383691 348250.000470031 3422.6459830657 10597.5097938992 271285.351975012 587670.267421972 307110.904635408 24878.2071106740 1821623.28911036 154254.925524792 13253.2607255715 468365.561651021 151411.126061352 272277.573081705 87426.950253529 219240.023523315 330567.062440118 984175.088276075 34784.7316255673 22228.2623194061 61907.6875673294 unclassified DrShin02_ID124 DrShin02_cmb_ID122 U 2403.3 601.23 Win073_C01 FALSE 2478200.48301411 1182123.5072119 2465633.81164919 2521006.28754733 1502017.28770806 5061691.11763219 1548088.02345121 2388117.05533923 2624948.86087970 1574642.16529298 877358.890996926 3529739.78661536 1402031.16668416 2147089.1654432 194317.241044878 2875614.22166961 2137277.19387410 1713793.24982297 2882911.04499293 1076340.54039920 272682.603300442 3201303.98393556 2490428.44187407 2330656.36075932 2034331.31000310 4246569.76026137 2120328.07329868 1757231.26002174 1647839.74927876 2428191.96544637 2225728.04631573 1967873.40245466 2089228.3589991 1669051.62121686 1182285.08054806 990167.847455865 2462891.56871066 3423689.64496259 2270805.41057572 1360650.39007573 1600508.73675065 1678241.39301810 2335252.83994463 9084294.84575597 1729067.61106637 1716434.00901488 2912423.50946136 2155934.30183304 2473854.1726796 2507738.33567018 1775898.99876685 1529084.43167777 1808826.66960754 1776227.90585395 1912133.69549267 1157057.60973560 1339397.20519851 371093.485684455 526.400882077454 3139581.38613799 729146.279167037 1490952.71451729 2405837.67162089 2213597.20220130 2823035.26747234 1138837.56372112 2348376.78136555 3863526.93309564 4238876.03147965 2568517.89948724 1221396.17153257 1704164.16666988 195996.432109231 6114478.38512862 4913638.08868249 9901.33002372379 832110.342241884 3830929.462831 1475124.23143389 5360185.15869014 4387649.08002528 1044143.17530663 3187710.80796851 511180.655297537 3000.10207054860 1101813.91714230 589449.086405583 841.681172491373 3747556.62638904 14486909.4300976 859977.560724468 4037670.67111329 1064418.84127622 736202.660841221 19095688.1450226 2336282.40217545 2386835.01906482 1829290.4662258 1320997.14873143 1440385.29750118 3740251.74682558 1048907.62543839 989914.463841276 2067493.41216391 2488363.36463271 3103679.27218592 372601.184079361 233532.381288007 64.5256277336522 276488.634711212 1851605.50481356 2214089.91290749 1407268.48341444 1893937.36164639 3153.53974277574 1700761.88500351 5240.83595048893 346044.151150326 1400703.10262078 2284646.32643098 1009576.69562728 2063968.50132147 1155.88047065070 3262063.78046371 5454316.34584182 2491940.70362355 1674259.36950889 913404.431612446 778416.447638685 1171322.97270057 2096642.03514607 1374253.28791684 3011239.96675906 6943818.68225446 1386647.05153299 1614626.23312915 960399.83213031 1003117.11897299 945.419174206421 3913251.21862751 38.7209641401138 3088674.3916519 2091128.99507757 4521375.73921907 10520398.9410068 878131.016223564 1512967.30078176 2482576.02105943 3717878.56295692 866722.00875311 1232089.35863617 782279.292766229 4472.25455157777 6563021.38295035 372747.056381130 2188866.59840910 1534780.78786398 526198.117335364 149880.945166213 308798.123271676 3363522.84357147 884998.129853498 1662558.20576730 1630725.24799882 2303895.29895456 491751.060523806 unclassified DrShin02_ID125 DrShin02_cmb_ID123 U 2442.3 607.51 Win074_C01 FALSE 608799.412736812 874555.92873929 715749.998641277 667352.802495882 1222985.15211355 1717760.31405762 1823533.68213810 844987.17816803 1355988.66904336 1500662.0551313 1169497.57126461 1675382.61677069 1083525.08230703 1870070.65366546 1016206.26837457 1580248.97045486 1015301.14373135 1528446.82765531 1670743.55252655 1512568.0230723 2059147.03455091 2302997.11909544 1620558.30479538 1499863.72764106 2707702.8928809 5913985.72413718 2153538.12842390 949.18064835548 2315379.26158634 3191850.50982661 668537.551677259 1426952.37282090 582211.283966544 273734.299172208 969093.762554791 965328.645886842 911223.129237578 805625.304610929 777998.0687828 1399069.46834133 1613504.58209031 1946435.30663865 908621.532595683 636930.60818697 1266942.5594456 1734994.77825817 949539.053340965 1544651.66263665 557902.134387103 1516216.85966334 454950.513956676 1594078.78343107 1892461.44785900 1650331.29466462 131083.358724914 99998.2348963945 704519.375185732 546519.499687789 30.9234521274588 2709444.20820609 1204106.23865582 548310.706993937 627653.92385149 1325819.58788596 2194285.25015777 1606240.67962224 854695.470029935 2551337.29872665 1374951.06710811 978538.238991523 629870.578481884 1724740.73472345 2446355.45277093 5739188.68726967 3439498.83918601 3102605.74082475 2145621.98681866 1573316.99494625 1386346.24343284 2494332.71582273 3831986.88415371 1771978.18586419 2030837.29261176 100738.543296293 477604.280075467 159539.528833141 134372.203047646 619575.11571709 779967.22401971 357413.603527242 277374.597375014 216914.075839455 249608.340049290 139102.247397842 401204.906611167 515504.551081555 551328.885692097 536529.230697859 275314.363013587 443121.466661235 387737.318562187 409172.911631283 899563.931927073 182213.271501291 330812.99230858 1474754.60283757 678497.262347696 12618.4096850929 64.1982770110675 913914.90173505 2601097.50823490 3846355.40413980 338330.106055206 258571.641347288 151142.234417446 226387.738218908 241593.936837424 186987.242979413 614914.239658135 188638.150774605 275457.692728277 194948.375776733 54668.6143853081 654413.21955471 950507.949097693 1179317.23994206 241039.283784251 873761.37974169 763308.76133542 392166.356548422 246820.56238475 286084.93735726 265254.902326646 349632.345525436 666261.577379909 347072.849005273 303862.284258119 444956.014955141 373779.047193552 427698.985655709 81.1739847797285 365966.630392877 545589.076504199 874267.687914593 791789.485337199 368984.551888016 519401.920002211 280473.442449728 340585.224888569 216209.100195128 232679.675101477 214127.246647515 151501.340250285 397109.750360241 178656.814473026 259391.503093573 346355.960191532 323141.044012239 1323249.61900087 74096.0176905447 382076.422363906 331923.125143467 299170.49113193 207077.064576552 419025.16671707 205847.697050682 unclassified DrShin02_ID126 DrShin02_cmb_ID124 U 2478.3 613.25 Win075_C01 FALSE 898056.680911137 801644.845848348 859793.399737275 1160257.42474641 1178996.92433631 1297719.83101192 1642290.90170994 1316380.89102042 2538082.97005838 1325840.61233411 1115015.02420444 1386505.94801490 1057672.42976739 1655984.77823144 968858.854386159 1372660.54467121 911895.353061031 1221645.24320367 1367834.01679317 1357113.85769091 1631193.11521981 2123784.34720491 1513677.86615183 1835665.91019008 1569138.60327318 3714217.60535139 2019421.46155604 1521058.44659644 1630800.64511797 1976725.94321729 1705795.97886344 1573177.24614332 964457.173689158 826878.687046957 872717.532591343 959102.86732452 1320700.20017365 1273573.02495523 1386129.51982602 1414529.12801530 1459938.79326902 1701811.02155122 1547557.43780908 1510438.75706887 1457306.739737 1401646.00963665 1266077.43016715 1180769.38877311 1307260.30725625 1334191.45053079 1270248.42005271 1365257.89504009 1484125.18484269 1474333.66001727 1169631.36713326 691400.133422793 1214429.63390764 413552.736159967 229.205091078222 2948512.53935456 1055340.01112119 1451945.77232404 1357377.50789048 1167998.03936808 2397200.97312593 1253164.02299803 1397842.83802668 2223531.10159487 1379053.66700741 1813521.19633984 878601.968550566 1690633.87435679 2569149.66830326 4975369.77581637 2729835.39629982 800.22860407874 1592991.10453158 2990670.46796431 1060815.44566914 4170963.72560549 3416751.88968704 1486209.26874822 1720390.91782404 35905.4874826295 225988.685205864 70108.6843275698 263996.410923878 77580.5120548223 31456.2106506348 4218.74006807157 86388.3819601985 58964.1656824681 69700.387946834 53968.5545595166 223061.665328723 205418.944751933 305909.285366063 121548.300053629 44983.5402660985 93110.3676213146 163676.718703999 238158.140071343 376857.890773709 123848.270260071 730107.504209554 341434.300680652 137123.991283395 329015.129165205 66186.8534041446 37489.1021085247 170729.944406778 229748.743938094 315206.029255697 86067.1761054301 20332.6615638741 61403.7401902538 90513.8342393406 71432.8439443443 17917.2150650467 161.343879816146 144723.658099506 67294.2786029713 118.364602627484 219428.166874845 558203.928263086 774477.501823844 94516.3816228753 360699.219719661 231233.769024945 292425.707533512 86223.3727360118 114307.149594993 71686.4827987423 445677.955395679 413176.074111565 133761.922089331 74871.6472449223 248497.039308353 88579.14080588 281006.631707128 320.555597335826 33710.3744100843 249443.949881979 437228.202765072 749895.071710051 74502.6866692441 202067.283467552 32825.0369873810 239697.851874627 43232.6235141903 128897.432808158 345219.38853548 110682.412721603 101756.299405304 143845.754664426 186050.930049136 495521.607773165 284983.266046618 70928.0170028548 23859.7614468355 83880.0587502186 288612.430651137 128457.362808296 69127.2931758268 264195.344834178 106741.943158688 unclassified DrShin02_ID129 DrShin02_cmb_ID126 U 2546.8 624.64 Win078_C01 FALSE 158.532435471553 20.4492950314248 9.89940413247817 438.65524857555 32.9154601708524 1199.47627043857 4.57872870457728 121.533197368448 437.016602952904 50.5999617758457 10.7326642966663 1.88602660205653 90.034779031749 NA 10.3728473901390 0.90009620976324 244.785637200156 17.1056004406967 19.0959728200249 1096.85683914028 4.02709018277464 107.108964411371 13.4576499936859 127.950173089244 2.16307746913996 63.3693663473537 125.197682133629 25.1797570463622 144.220286693431 123.299363652161 188.378009183271 1032.04328988225 221.127528379238 10.1678313792855 33.3572674507924 1.10592856408753 187.496894380923 371.565928158649 71.1150158002898 34.4816319244672 189.880230039877 6.27162438015395 6.24439748975317 65.7831284520601 130.899396879825 33.0612390713471 579.154911786792 27.7007414515828 16.2588723784401 155.754414604672 217.227238729166 400.699218588306 96.2503259360755 337.105137614989 48.1058981212199 56.865043320811 59.2291928191901 24.7680683657736 472.932297916367 540.034652746987 103.923765971128 7.64196093571026 821.133678589144 50.6872588462622 75.3493841344188 17.8848522645934 16.3221903031022 239.322259366124 11.2656133551511 14.0857466233662 52.4148924984948 19.2571415472016 174.639179179254 710.172208617915 41.2399022865565 19.3616883708715 99.4580659729624 82.6695822489994 143.594507616441 67.104570458077 NA 29.7334164614762 2.70631052373868 426.09084083078 60.4647994975059 20.0150221179877 439.024668570061 783.023757825435 52.3533138126925 2227.62906772508 65.5427940497888 195.399256596884 3626.44618319762 117.023617546287 1365.40605730553 392.366397499719 198.486283167634 251.577888014330 841.712320481045 912.715980935431 606.97437488327 3082.13419485574 227.341757060906 7.32635389649753 505.163283433103 539.795460797832 963.352271603963 313.481458945871 23.529159861477 1354.06209962257 131.468066906463 709.053501308386 636.354449766372 128.005403228146 91.6027483963504 315.474829913263 393.803889032855 1053.86945770463 5.36796603227203 550.584434044669 49.2293514744225 536.223579649123 292.141066408077 198.461008142193 145.297669322658 452.650589238605 51.4606399180846 352.784120856604 1800.74689273983 51.9160512306837 1.10355572622561 301.111488498123 609.758150030209 77.469209882955 468.328996791085 316.709743341134 15.8742797132159 1757.79622768873 139.398063261497 405.734485848995 49.2321015107868 25.7324626155582 154.195476744648 348.01993788914 234.232549580466 129.375456676879 562.22745167248 845.459548034917 726.099166216637 19.6549788657170 573.820701053399 158.913616390795 265.311014676609 494.681631849241 252.965455042920 709.025281962286 178.488124706638 321.42728561165 134.770249422029 163.868327321448 497.23427944542 296.563467021685 83.0800624277498 398.896078653333 78.2511928700557 760.700700049961 unclassified DrShin02_ID130 DrShin02_cmb_ID127 U 2557.6 626.43 Win078_C02 FALSE 26.9015922381702 NA NA NA NA 0.777042834799159 NA NA NA NA 1.67049758288481 NA NA NA NA 0.48437679662075 2.08379546546905 NA 0.777962741814843 NA NA NA NA NA NA NA NA 0.759194032349474 NA NA NA NA 5.56106632152647 0.920347333724578 NA 1.59749347805543 0.811793320190995 NA NA 1.61448498888127 NA NA NA 2.95928974296518 1.75637518757139 NA 0.520838392935825 NA NA NA 0.853111723303358 NA 1.03332814521680 0.540326975927384 NA NA 2.38659246538004 5.55284207398624 311488.220181066 0.705427789124479 3.33417195969644 1.14316157656773 0.66714397220883 NA NA NA NA 1.47531449619533 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 141.353132814858 11.4445852396544 7.50416085149451 174.095218077664 5.40503987418275 23.874526100155 19.0936265829357 39.4403622114972 176.682521290155 2.77990887943489 30.8068823634677 36.1827754086064 0.94752338871933 2.50232166687789 1.30464323557700 NA 1.69759834182667 170.976948685951 6.77541284755279 2.27665788529173 1.35992497495986 71.7783280493786 4.52625459982986 5.18543207772763 10.1305825165116 104605.891196767 8.47734825607688 6.27619275843042 4.37218317871414 26.5063854849836 130.812529415157 15.8337836226759 9.03936057599687 175.979805675895 49.3725721024942 713.585116630583 6.70228490947312 6.35728969393289 47.7517845461392 0.572889286688613 86.4105153772002 42.3384042761585 0.463820920238359 5.8592587980503 2.40284259960441 2.90016722837328 31.9673496451664 6.3777424751602 1.85538577217035 16.5121338361673 0.199449408831299 1.99595138035324 1.7998691088273 21.0983135146770 3.97961732380666 0.384905540981918 109.345410752398 NA 0.795358343228186 2.08654036728138 39.3554676512968 0.183784289613758 3.64166070561740 2.49588156174642 0.648823096608969 1.32421956723436 4.87158188169836 16.4163588950262 3.46728662106909 8.56240809880956 0.446554628531743 4.77031778934647 63.1181358570744 3.44124824025159 3.99480347989697 59.6191901655778 3.88777161000705 21.5868143056364 1.97572882238031 71.696457597745 3.27897101306798 36.0999354589575 NA unclassified DrShin02_ID131 DrShin02_cmb_ID128 U 2571.4 628.69 Win079_C01 FALSE 404067.240613497 119816.318391759 538997.394808662 956.07904316923 197138.869173942 279231.785106696 401335.906617667 667165.811363084 296.101130970535 580739.060034197 277457.924073767 1261.54991945630 286078.528669268 384448.696784574 107764.914499372 2312.80150077101 265482.093490196 271282.643733789 634.193571217993 146651.068985180 5.54104115514043 1088898.54947935 2423.80619892943 233.779402381048 497808.730758616 986.2112766347 1017427.44152102 732774.703840411 192343.033337235 651076.226950707 1101812.08372548 396062.434485854 419648.786736315 3991.66041832152 152271.207930475 125354.232085439 643539.157535828 13720.8809391271 729167.606536205 363962.87043082 307042.761905346 638607.999315053 757417.92015657 807194.616678477 338464.910899602 107648.594876743 2547.30527563432 292735.016434166 833769.231107953 40.1488972723908 668165.694793029 110794.404925711 506459.694701866 2658.77614919557 57.9348064945779 356917.986024946 304.540510658699 52174.7849045585 47.0569129988317 442.832476663956 259816.147242028 1917.16622373131 5853.18871326554 614657.369164625 180782.293774989 261272.143329002 648688.020217246 880.895766988001 110.954969247626 682193.590251766 615.404882204262 340819.989486072 750236.556337811 5632.81248312991 1748695.98112151 187.475833948957 228895.952338387 1988586.05566987 25573.2180403416 2077309.0017347 1466695.07572671 51568.0232552712 724189.694970202 12130.2517144759 13865.2883406149 82660.3037514334 14016.4667280813 7570.10190238848 3976.20824423131 58695.7966827756 44008.7053084403 218170.951990615 16363.8376595694 323.371905397307 348243.700095864 105356.677307710 141904.469149089 1.51672252062972 78599.410602975 55769.0764022565 518754.762239063 60983.803447049 56896.6449246576 367393.484118192 2520272.97847992 761621.713837996 37731.7025350561 6126.30673874398 10.2399330115007 21327.5985342792 1099.63979957024 886.004474100772 50836.7961499928 12517.6832887658 2377.13840367062 83189.230468266 1203.96101246847 24286.4430552141 173536.318820340 126666.950485504 41720.6896158563 82172.2265495671 153850.541315288 482685.570022861 1079088.7234312 1239628.40271968 82628.5389839012 93799.7653237478 37861.7640036126 172660.687728353 636.298250536859 109497.188896686 352720.452343726 1490712.41967723 159837.151286914 100171.194252098 109.670622148728 34329.2357560992 237752.846249589 373691.353569923 5521.2127251753 136116.088577302 104514.278770431 904779.125864642 4782.57064318223 6.63749091640463 28692.0977453857 207355.792588356 402291.770608308 13156.5290506992 33320.9914449829 16730.8808940271 597257.140726214 4262.14321400197 19882.6348054051 2861.10772768217 3371.44142194655 49254.0781403813 94643.9163922268 8871.20199158942 194.010064738820 97327.5667237257 119488.975452693 351386.375869780 371.805317556848 17480.5295531428 unclassified DrShin02_ID132 DrShin02_cmb_ID129 U 2584 630.75 Win079_C02 FALSE 1.47747013811362 87.7087626563434 58.7083668050466 1.45502877591936 62.6508084811795 225.302993355243 1.65030373982218 123.849926747729 41.2015304667192 13.3403071891076 1.40856223990292 140.460518528446 15.1060232129927 2.65510143774151 47.883912461953 99.0680280440187 23.2755768381355 30.6730527162359 7.48253786892892 NA 2.24651247885758 31.2088410690501 6.97834200887444 2.11371328867017 18.5771079656031 2.00699938542622 1.61773857993402 75.4481600219303 1.16227162672706 67.2464665077699 15.2774903063161 17.2167867018521 7.01394411643945 61.4526319021574 138.236325450596 7.20635448032685 1.62754894459713 861.799776895141 4.14598106460681 8.36657853732835 5.35704661478835 4.0377781999091 22.4909688059249 2.05727884245334 21040.1231101791 77.6558598635268 0.61496252622313 50.7219105961669 4.75222865754637 91.0570100225407 1.74155774035570 1.34440322802502 28.5397248851627 16.8280683087089 36.3865797665109 979.5327613359 0.656449761437823 5.70348623054705 3559.55534244154 453.980412217393 9.74026271978155 64.1300438104248 85.610404493452 113.657605849718 2975.02989323047 16.4052105586749 29.4287948216820 211.645811087137 1.77301123889509 45.0384541679617 21.7486286339642 1.92975212671359 95.5362668325196 184.24252936319 NA 29.5299643038285 7.794262486287 1.11214940868282 20.4552307215764 6.75711663134547 NA 11.5462450230762 3709.78803698955 55.9719559172166 177.521985441625 344.53742174917 140.212751009624 997.629081768112 1090.58950327692 166.317932905702 77.8044435527007 3131.22264898762 72.2525748880872 46.5715260055681 195.908496033295 0.89218071969167 20.8177867443587 23.3243316050308 225.407154597071 4.22416640870212 658.201656513983 58.479637131955 3276.10899531974 4.93435432643006 109.653291710156 5.73976105995773 70770.5885467214 542.084531990584 5749.03698950181 109.398636694893 72.5478757006508 319.119153580018 793.905695454176 842.777932598218 89.303325402735 85.1421364275255 12699.6871682012 937.032788429418 157.240472159177 2647.86662648319 13.3348115106136 52.2043804997041 531.065574839044 212.247050276352 4208.05407424698 3.19339772443643 460.281353942018 22.4945387887117 242.503460590905 1191.92689893157 11.6425024700942 1564.38817309809 387.803056769302 18.9093871846697 149.457697197804 14.5498129093271 169.126773793281 54.9176115190168 0.444632757161949 1574.73174876635 1.00593737267338 8.3019799003559 8.84153950580313 10.5351523806382 852.181222979723 41.4296348222738 30.6817929403706 199.830878719588 110.369422033188 1133.53204978082 12.9216987938030 593.971546788881 17.4366094884015 120.459003685888 13.1388751671047 151.069864414815 27.5138808644688 27.2954449184742 76.0737403637609 1619.30183780169 2317.19630151939 885.732326875854 620.455937242136 12.1040883981061 22.8241331282015 537.636776483372 unclassified DrShin02_ID133 DrShin02_cmb_ID130 U 2593.6 632.44 Win079_C03 FALSE 107328.411804785 2709.60642567725 1286.32595693941 249.339332134413 7180.17862479095 91328.7847790508 1231.02244333533 5117.47441506603 129.122393473381 5868.98358024443 12792.7678175652 623.858582296091 30696.3916167301 409.710026685914 13291.7982796009 33.3140261450743 42788.1259808835 10962.3009521351 355.133414254294 4064.19939525968 1533.20231484224 496.94254604961 37.0720226174067 47.4316907497114 1048.17369167923 95.9582101100118 10760.4932836570 2602.95408430142 26212.6015473303 8.87741180246452 466.186658312113 5595.8163152731 9686.61735816018 241.285424708951 1149.91200260687 11158.9945282908 235.180314235219 1645.92975261606 2739.86948332921 688.749535838873 4642.85630237662 1345.10933097004 40.4835880012837 1982.30074279835 6489.97003542784 1781.28905665143 3.32249337150695 26.3050337374277 20.6969807136368 2.35808740812270 1751.85763971461 7037.38505940827 1478.44813814361 230.624764538464 333.427756465468 4779.88165231708 983.51441160528 1982.05221882414 51.1295571361252 56.6439859912949 39.9359539872927 601.066554436769 2.03090506017500 1031.74898557762 5998.12500725542 127.810228268132 5191.79227112694 429.502159632181 63.4995708407273 366.53198746388 1072.30963202068 539.153900841318 12378.7807373264 2580.74732585191 5828.65308543957 5.31562528870849 163.960579399726 81.2698759008438 1.20322655010241 7020.45743893344 53.2122171203074 3.06721657909347 4210.42733319616 3680.20005701993 NA 4645.35734670241 4348.2241646033 693.232626540656 21.2916133658374 6258.26049290748 13852.6039062263 488261.526925668 8115.39712939336 9034.67660387715 1733.07968180209 63100.7212821746 69307.7885032045 38580.2095779467 10869.8174034030 16408.2160086678 322.289369138374 6314.46357124914 2934.88187276236 13785.5841015820 72260.2744939504 522503.824749192 2803.91275053478 4028.23696980335 717.570600075144 1281.08854034251 51.8787434055563 687.576308930335 68.7318691389329 1915.93272024506 17.1515653683423 14.1431497999038 130.169480059514 831.763329179976 79043.2768292807 63826.5022292871 2645.56635130361 30062.9295976331 137629.568202655 635.943950920079 906761.520591364 11782.9389843170 35377.4052557506 7288.85017582452 6997.56848917147 69172.3023319546 18558.9634114997 55512.2193452372 164626.839463003 1453198.08920648 23027.6393988533 12360.3654868714 488.278447382437 5346.99105279312 156188.225742878 38.4033512165118 1982.75936861863 1169.80677722911 33497.1915024802 122472.568444615 6032.89770051025 494.159106093159 4495.50240923709 69970.8529151 296570.98224792 2121.41172028437 7024.94408641911 15735.3464332612 290.480406092461 578.171001099726 2921.21227503681 81.209421487769 831.448571750654 348.833591166595 4558.15593844153 4445.33402200148 1466.40136334648 21307.5361417086 3991.9773495044 96730.8865246052 143.309077348849 1688.08096111409 Marked DrShin02_ID134 DrShin02_cmb_ID131 I Trehalose, alpha,alpha'-, D- (8TMS) 2615 636.09 Win080_C01 Trehalose, alpha,alpha'-, D- (8TMS) TRUE 604.392990034446 323040.587872701 2786.8924515804 198.889642274728 1955422.18693838 1823325.83960649 416391.136011528 1398.10990738871 67.0607387108936 8108997.02136115 1142037.69082 418.404554461356 2954150.12578606 1591080.23205971 2528983.64944786 614.219449316039 3934508.27931847 3561358.09671243 1425.36272782092 212428.806286744 2353148.03246222 1274.01758627834 371.922131460537 429.52822440859 155.357913556384 348.568022661417 837.266596527493 788.124764027652 4151849.99879241 14.7068035616011 433.270539628549 2381981.49541546 472.043624790253 2253.38719465289 112719.289948483 786143.762555214 443.181775300045 692.113357968105 14031326.4156912 1556811.30698467 598766.163637012 1685964.67027586 154.354281193922 3662.98883556302 1176416.08505615 595865.332836961 1072.58491794239 60.5253299444861 432.901965672256 53.7330021259034 6671607.13020155 1981908.73898012 137.205443040757 244.652275812988 145.503965639435 439.680988723784 189.665251683042 1713.21674287006 4017423.24219874 110.933251875681 131582.161966508 454.308916734965 98.7498227905597 7857055.76386554 5942280.36090812 129303.751948039 326.934927142935 504.866735178606 183.697934276076 886.277289575079 366690.481711346 513511.284478047 9332331.655119 NA 2874.43749438280 13278.0609115614 138962.550307892 8250.06375786525 107908.721649726 2545.71072099714 13398690.2884946 159115.727387255 2136.91417442894 2738.68123974954 17186.7344059595 277.484614196046 8053.2434960212 27285.8843755709 18898.6465007476 259554.588358734 25960.4436169128 127836.358231157 35057.781160425 56315.3407718885 263892.065985644 1523022.56908523 521950.760339802 543845.973587787 57660.6948225019 177432.134112729 150736.474303686 19702.1890173373 49355.5537515391 1128.98844235593 27886.0504463404 3569152.81853754 7340.43947522222 479494.209357016 22045054.8193291 1536.12544576849 1777.50099540509 2667.00181894259 226.127953095745 11341.178606338 4944.65979209732 400.08289527445 2718.67816523604 322.580738011337 1448.83223992198 2695.93533430638 4523.77331023424 1824932.72646546 3084361.52968991 2651.58104797514 120912.821173849 244695274.047252 226754.619030358 63754.2901150368 36696.0216616115 132466.708415939 300140.153337914 100866.314209927 3792525.77097209 319349.128959491 130513.255119833 177300.23711279 2.68051270811469 17671.3156500936 71562.8191304095 7658.05181238944 7803870.85306746 3206195.60342613 173960.740189180 46227.5539448793 74993.8532132875 21783.130396644 56808.8518570245 908.000315625655 328993.716334475 8549.750803153 33067.8291390376 12289.9244057793 8262.03707711978 18302.4080668059 11270.1107427926 43808.0009113251 8334.27389726493 20714.5169492928 523795.600882874 12168.5228523965 2946.7393902731 117853.997014022 130.574027796031 964328.62043242 4638.25628180064 2267.42285036863 Marked DrShin02_ID135 DrShin02_cmb_ID132 I Maltose, D- (1MEOX) (8TMS) 2633.9 639.35 Win081_C01 Maltose, D- (1MEOX) (8TMS) TRUE 99625.5703889645 899.754793671675 48054.6728120813 269.371066305703 76.1712122754882 772.407568682902 112.141562463255 108745.216519061 316.77890386155 132381.544397033 67.3366161892849 74.6986455827453 24.5378065956970 216.696376022173 29.1464716883581 211.800324786947 31.9169847771981 322.415759584964 70736.1938107736 124.240620793105 151.087824188827 19530.1756484067 431.119094522195 129.328662348663 1875573.25038623 75.8086579944914 869649.312413222 793253.308489858 120.267033869205 539.883634212684 83.1801568598552 229.307886644285 77679.5513305924 301852.271929934 324.293613606755 950.32693084867 206845.409577736 320.584875121346 55549.9926963514 34.586890765889 80.3260710276705 11325.5302851896 108911.916441030 594.913693606992 68.9862030437541 179.177730774859 108.595763083339 76379.1622448664 69539.4908585976 1340.37589936340 189452.848670785 170.920209272318 182824.923272422 20.9255054568219 69.1875340488684 54939.932367696 100.680452999105 28968.1353297546 269639.383558133 146.668728834706 251.558908112986 682143.40401636 105.546528280137 200789.497091396 181.494089028606 594.378956116015 134423.659189992 1327.25816108818 393370.672554273 115533.782966809 266.251149708437 9.88706875125926 67.004331659447 141313.573394324 135014.907188261 942209.921569722 445.844749271611 540.024371428046 990.240174774506 29015.4601637649 11.2836382879022 2042.23412625748 333.336461246931 1999.81767682240 8459.75665178836 1167682.21847647 11416.6970210110 33671.03250298 303.523850546677 7492.1054054545 6171.7102477117 43083.5375168291 5322.14201756002 22705.6394435587 2637.07697820428 2137.77079125875 430.005372519794 301.145552977156 338420.338827332 5326.66705456897 265684.797866164 1343.29803767328 1409.10720897462 533435.861310893 73659.7038610245 78692.7744794736 2419.37274987764 60598.6537911073 26.2819069703816 4132033.14996274 134.444641218071 138.928726883816 2228.76170835984 456.730903543960 379.479284312554 171490.159584003 380.669869131614 125598.810436289 162922.487491395 215551.84980001 1419.50299132951 193232.933101163 18961.6795761829 99823.8392793105 37797.7407101372 44776.097112545 206712.690801627 9814.05985926101 4151.6376559635 630.608415140219 602.246554819006 727.13126753177 6252.28674481008 18988.4001462152 2891.55777525965 994.380744084945 86858.5581802258 2782.42887486062 59089.5459197894 12974.7695218914 383.541541256135 179341.789815365 2046.9741820331 65105.5382550866 309.420300199219 15498.3395056263 1415.65716541254 86834.3450110117 82585.2382807718 21191.9582725665 318.101618050266 15797.5176289289 106.807798185919 268.23478729102 6412.82557582366 16864.423846895 273.543968565834 1985.10733269132 158.318319289585 1726.87657738422 544.98233302341 4317.0174649076 622449.289522722 71089.1496258179 349.59116718983 8783.86680219462 unclassified DrShin02_ID137 DrShin02_cmb_ID134 U 2682 647.84 Win083_C01 FALSE 368.864305030261 119.816739007865 153.605896617207 23.5561051416443 382.129984668070 926.34344079951 1928.18689259969 2408.14738011421 130.985088750044 468.616345436884 1031.15022268913 25.2169870084523 832.875294019972 307.461973025545 183.244651802361 16809.4449489679 5935.66445510451 1035.40159936027 49.9019971734081 108.690508352735 2626.67678952703 143.965878964264 211.891715243795 2920.07930386427 101.914605429147 349.324061206273 1222.18030222258 4847.71211761069 50.7508871756575 24.3546544950618 125.839935985471 4079.985661685 1360.15937365651 69.789744712313 448.662756446122 514.627989061310 93.2943126135411 38.4069259400265 5393.35156107184 226.270611517447 457.569059803693 1319.78697290602 228.238312789509 198.992314937943 3305.84538023072 2614.68043239330 8477.16877062536 584.703754915777 1426.44124320634 19.4732390351626 682.34025828051 83.2367615558406 36.2903030562383 755.993490138216 227.538336784809 82.1451026432994 47.8009851129351 20.3278274346808 74.1295492459237 343.970761438733 1011.75150584839 24.165496108994 44.0124425112041 783.40189667138 2153.03834170267 926.238516636782 312.810077886508 480.948697400567 8.65415057887123 529.481371241857 43.0759809161787 43.6232619420228 1269.07751600849 148.218341953343 6358.45288690234 16.1179106476187 6.81213545189207 3081.85024683086 261.018480144934 373.599737283018 1966.95890297693 56.2480236023809 22433.9840639239 1787.18715165275 7712.86561570499 39.4263622249056 3546.31645035909 628.73309842676 36683.3326472174 6529.71634594441 9709.86957404919 465.807217364292 7760.9375110795 6361.19658288571 894.909743654373 94972.932139618 73943.499049823 59477.9105049213 16763.9209603756 14737.4877446775 2698.00927591207 8504.58334427337 8665.76117776814 235.609516554297 191.667933512867 1415.19271413527 3733.93174238442 9120.0789358885 25315.7323712126 2294.2967135499 324.963661365546 133.677532366825 121.287810465863 3558.65140315044 13.4409244462672 307.164346401615 2093.84761333989 1500.97282141931 90.5049968371035 163.488102602954 6273.66102551347 1789.08316159013 2204.46029938984 65.3660322526788 70602.1713345679 34910.5713907538 3750.24892224026 5947.689982095 2081.71728625789 16698.5247687339 3793.0170294521 28734.3857531413 4173.08780098658 22563.7903508960 31790.7375814644 57169.6907452746 50.7172595068181 10136.9290085220 1808.23944820468 1791.38288997117 11688.1191474325 754.177986816534 6500.32373609368 16542.951857221 85.8183187878016 2641.53053486480 7389.6684567242 3190.97603957378 723.969330058589 8331.14419764157 5027.34993511055 1880.49199118544 65506.0274958789 17132.3684848693 3828.94403123735 3874.27042971485 205.731765836852 3190.17282892171 3753.53124802858 1569.06933654839 613.067269215003 7447.64996326828 104.432776624367 8131.68590865054 4414.71740100044 1618.02589268662 Marked DrShin02_ID138 DrShin02_cmb_ID135 A2 Nonadecanoic acid, n- (1TMS) 2716.3 654.02 Win084_C01 Nonadecanoic acid, n- (1TMS) TRUE 3177.98717115302 400996.940057634 1429290.65426108 1505388.58722890 1080305.53530605 1518463.80074779 482028.205967552 1529.51502396823 815263.683642513 496318.486891636 771727.391153154 1584264.35640726 1571639.83628296 1074677.22667466 1254997.84459639 2538413.52150299 1981760.7308672 1562785.58221615 1241655.87061995 262951.627267337 1407467.52420308 966275.044918272 1114144.64035049 1650725.22721907 86.2228390755823 2770505.92305759 1527464.77423303 2581.71267894021 1411435.44823498 534857.181593031 1643966.7278992 1393333.50849431 3007.82105253818 2238.35219217963 228673.199554561 658620.225433515 1393834.62470113 1199884.02232406 1171772.16571883 841382.490185435 489369.690626113 502059.312082576 1266419.50564627 781389.682188917 912210.082908833 501431.004138276 1769259.66859973 737789.167527298 781201.216505495 378547.549052334 2204.74375102857 816162.204819263 189.787635753122 2336542.28199202 1612765.05841305 9112.41856195124 423812.81431339 26902.0802835865 1073821.50066729 1577064.77436096 201100.330942706 104.077242355707 819421.108170188 6971.14530868667 1810907.30042181 200851.023153701 3324.1951185355 8099.31017244276 861.85666054571 1171.25344597932 365943.034942441 487998.003470881 2740826.11887369 2975.23032453317 2106.30690932115 846.410391645244 174012.255026236 2707555.42180774 197017.385165996 1509.43634019865 4184739.85811799 216833.508509871 83387.2361914677 68810.395261014 1388545.38772585 2.07169964322275 79414.4179480925 24663.6930114384 2447940.26446839 4788984.1264336 232605.483218351 5824.68706914547 259599.312152776 356314.374194482 6834491.79010932 2358619.3062930 1208716.13247343 971727.494285487 3.26261383177458 745518.694859843 393.758898091607 122235.740317382 272353.092831543 19.7216672366444 37217.9754831028 20847.6275932895 97626.776006151 14961.3339196484 64772.9951001235 37835.7820351812 2125346.20286409 4182.30337234189 98035.4123838137 755526.138152008 463223.242470041 381.254110792902 249885.314327964 16600.6022534243 291310.225919611 253838.994911576 49583.7105486275 42.3489512339027 2585.77108799575 551194.368924037 58433.934791306 4343164.85990037 684849.319201102 265638.091252110 180898.678818920 506982.846796674 813179.112484497 539659.23585597 50.8908793419977 11858.8853063313 480119.994604366 484468.140629501 6958.73236635536 114693.654398189 7356.27638115598 904984.117102477 2128.15820146491 284.822566595472 494587.543812017 1497.02990561696 27927.0108352988 110289.089507695 278263.797681373 1226.62659111100 1641.95383329836 90398.110990271 280386.881788071 132769.598296010 1782684.03868454 7250.81390164247 105534.603597032 1300930.70313437 2255469.64992570 178688.453979069 38528.8119676869 120946.093253789 235830.501332090 402101.809172753 1620.19261289688 1104.22996492570 1002208.32842845 51892.4570912673 Marked DrShin02_ID139 DrShin02_cmb_ID136 A2 Tetracosanoic acid, n- (1TMS) 2729.7 656.54 Win085_C01 Tetracosanoic acid, n- (1TMS) TRUE 527862.232223905 2285.35480404455 684261.988006733 853268.222580669 721.737913899108 466.746777302786 1234.00621341685 830705.07051192 56139.5410462927 540292.916192829 709.709230770968 92287.832438983 380.900416061461 1189.81710222206 1073.04359827756 38531.5223969758 1825.22058966143 5477.0498695257 1010632.94516719 29927.3219945826 84.3825313503182 886916.064019647 1346248.79845892 NA 2669831.84824034 60239.1781757651 927020.687574705 920541.590395523 258.190251007103 176695.870261726 10835.0024731579 1057.63101340393 493435.655475492 3702.03028918028 764.156553527667 501.830191126377 1038280.95807547 NA 914921.092748416 9534.86801851611 2604.32493881063 18.5959889649845 956726.84467702 414571.087507704 575.044791790193 745.750023793525 NA 1362317.18090114 1447980.26910102 NA 915059.601617026 5644.59164435994 921290.338561119 7138.72312231366 NA 591538.086750164 6460.23991834347 23195.03911853 1397.77696184285 859792.876057715 2161.95800613169 365.388761378789 NA 1282405.55730771 756.385733260796 2588.33015325857 868216.101445526 NA NA 524724.80187088 9101.07923876175 1559.18843932145 5048.44638730543 863393.704406817 32.4115283536043 17325.5256018597 11558.9286498831 357785.587583688 9461.29562529884 178380.162338868 146.554558116145 2975.36964968402 0.987086466072585 395254.124188107 6395.1994851309 43.4067561140597 403032.03178136 166.154128557726 15330.6872635952 107896.451441561 143295.333833897 140242.145009109 3328.915591021 33250.6902182807 77271.3360830068 1715.41982952772 90575.797792411 47755.8989513858 4.14744088998281 19068.8062535017 816400.486667657 520239.69663466 179864.230924475 13.8952634375982 209919.977424756 212784.559670547 3687.27009584290 93353.3258744417 0.306989150497272 63346.7929098435 NA 9938.19583976248 NA 7824.3468039497 23264.5725217818 1041037.49345324 3477.7630256377 201782.755088453 445779.7265162 748875.477624512 1965535.25583520 664087.214772189 287510.160904213 577422.629322144 111259.358095176 102047.280679392 1388.74692506323 9162.15443317307 4754.27243295628 2208.47927539018 43490.6033390082 15462.4691446464 1.73159958184918 66731.1865597703 5621.61089240961 256425.583470025 484712.173569176 1486234.34613910 208333.243309435 6239.78518430693 54938.0080072957 621451.458822764 5434.25355906551 298418.033264578 NA 815357.269435367 74071.0761795005 392195.533197305 244349.146576355 889889.700584754 129511.984076366 29332.1858274786 18146.1120539437 14983.0850492825 724410.605598678 223660.540459179 4623.26409441895 577496.14591152 159.491196388029 79825.4732536726 40117.7602333844 89524.6930371028 19.0945277267070 169551.935704853 24333.341128252 1683185.61365365 Marked_M DrShin02_ID140 DrShin02_cmb_ID137 M1 M000000_A290003-101_MST_2904.3_EITTMS_ 2773.9 661.92 Win086_C01 M000000_A290003-101_MST_2904.3_EITTMS_ FALSE 4831222.8828649 2385223.37919674 9622626.26439848 11677916.3843742 5102291.2466759 2917556.61296241 2524241.22598236 6801985.43670314 8502488.6903331 5531924.6871303 6235436.79292772 23541.5801598086 8185382.65698964 6304410.96529646 5236470.58267762 37418.8196628718 6084758.88844802 4476633.57846116 7645473.12099513 1743270.39547855 4307474.11398681 7884717.92108293 7923217.65993614 51991.6047735472 493.441194408597 99028.7341695505 12771246.9584840 13147506.1335472 5481807.8187512 6063281.67910802 12662.7475514269 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127055.907897516 3905.11419461297 38998.5346664938 18536.3065067411 52536.1131057447 876009.984242284 48509.6645427918 63447.856951507 236.256291472364 51429.9816238379 3527.32513699948 6692.17995047053 317454.297355908 1365.56303150208 4079.42446470148 32283.6297430016 4306.26774066827 717829.537897053 7434.75708084736 1284.52068388134 735701.241058575 634479.45819466 40163.2396833152 111322.902086781 89130.2187078107 351.250015339813 18537.0361253459 1698.93935124862 2355.68394249473 2383.46941398215 15978.3613636525 1937.52443628471 5288.6505947906 6853.36313929219 166609.822341605 1837.05246384818 34085.5106849071 17305.5173953879 11001.4272171914 43093.015820949 65481.9293506768 398225.225303325 9101.82501784043 12767.7940183376 291863.615199906 460396.857951448 746.644165387802 16250.7868139263 6980.10261044871 70090.2263748857 5863.09177551592 619.214878409578 460600.057195295 6408.4206425899 516515.26494714 90766.3429879488 25773.7850120724 2900.06821627053 6863.52113103095 9737.73206734817 12962.9788092128 1784.85983590176 307371.174461182 279592.096439469 213593.105036990 5167.93851951126 601673.417787921 200858.061495439 25995.0119084716 13250.0500655404 68577.3511146514 16024.0968341791 610.495672546919 10310.2146475993 193553.153103869 5266.37887054704 unclassified DrShin02_ID142 DrShin02_cmb_ID138 U 2799.5 669.56 Win088_C01 FALSE 35.6524348262339 357343.500444743 2509.68003875302 15811.5537524743 502042.85741389 131179.682594579 424532.309646008 36.8920176108306 247.419617689468 69.6773055431528 872296.913063385 84.693686668872 624761.087981641 650864.237229007 15875.3190845743 8288.71993083276 413099.973018904 110049.324771846 729.76821026082 196894.768189188 510414.723569993 8043.82795708387 1521.88992288125 20.8747964488248 16.0800279662425 34.7715072368307 4122.59133861222 3986.77564881249 62123.3837951731 10032.2671551882 122.156479798036 478574.994381114 67.3906795247978 5.97301087963806 477365.586185826 158440.745840426 1410.50045623567 75.532538614144 1498.24199432437 245996.633213614 605105.256945648 1021932.75248601 421.449312247765 1704.02596812262 986171.816264753 996076.97589379 34.711674015407 43.972448556113 20832.1168319367 34.9678355321926 2686.76043147006 2818.24421397180 50.0067671359451 30.6213513998016 6.92703240041926 3732.82860365114 12.8907684135181 6673.3730930663 669718.472986912 427.937070647054 717943.01285561 366.115500719616 2.99552382213855 1856.55471563508 1587.85140226805 432345.915083379 274.067268691677 240.759974813925 215.907415597223 10.9528974643190 337764.490648368 485009.50846156 218481.878459150 116.231671842458 0.988055398356808 10.8750955552483 197863.678289708 1887.20296620409 6843.08696487924 13.8698381320637 625263.538820757 76494.2572224098 89.3650913856296 45.0844686087598 8876.7426389898 1.01077601749933 106.620657607993 408.625775287571 124.374611075682 10314.1197493940 92.2928501716316 34639.0300737521 50.630592641656 132.282445180930 6857.33789734223 45.7906106475378 263.449936899350 100.373877548735 12912.1348285122 164.652342226492 149562.110228486 123.628909881028 223.517516508991 12.0347342421511 170136.087194358 99770.1791526774 75.6591332583286 6573.3438945088 211.776932251263 70.177947488252 78.8374615847147 26.2172367300429 186.549582964558 5402.46987995797 8133.25532427916 1043.36732124519 433.857573638236 61.2039726415615 11722.2192113298 92531.3169577188 66.9390359469648 126.619419035296 27849.785258012 14558.8380788586 30772.5547262777 53808.3569201986 1921.02294024488 167.388058838976 209.382077625922 1514.82321715572 104.738602358160 171.766426369137 56.5777544809473 34134.8444478218 255.730498055044 70.6804078779744 24791.2408711645 53.1582108190565 17301.1377028696 17374.2393843006 176.360187548148 1976.69690578521 58.6105812292414 19.661459609306 392.953866290666 89.0039750999278 71.2000694175363 25.7947014406417 39567.7072413322 21.4865325992079 210.85938313053 208.065928456077 78.5521405051993 4383.50226033904 202.898672110544 59791.2136000202 282.046311680935 2655.14476709241 240.326661247834 58.3907609223607 4971.98047909132 61.5000536441363 51.3546728150413 12676.9932809054 15795.4980701640 12.3293051909085 unclassified DrShin02_ID143 DrShin02_cmb_ID139 U 2821.3 674.07 Win089_C01 FALSE 77383.6051053545 50913.6022890093 1619571.34646968 1670635.70914536 139252.636576501 236539.945057607 59513.450372538 221334.273372893 544645.301175219 131196.289063004 222516.311687835 831472.180174477 268357.833632897 24899.1379863725 128470.874161875 1199760.73995855 191648.713889891 359563.917523560 444881.599001876 21755.2440178581 100878.044004752 1016930.78405930 1128802.31277432 1247346.57634030 NA 3005983.54864168 2957568.43985357 3537885.41063847 133059.588834744 513518.857723371 1236385.14966139 330333.106363047 153518.669714957 94.840979847339 19314.5232263652 162352.341763158 1798769.803562 NA 1432665.3500275 115263.206743460 35243.1268078661 48.7031094507116 2250276.56635586 456778.756709991 15819.8645544664 22381.6683733995 126.568278144490 334291.779473 219399.474411690 332583.865897244 494687.663515629 195778.163936226 6506.93007330713 606.625006331466 89.9711035467178 620261.912794798 NA 5201.20212974752 146235.815284751 774012.545265785 32596.6756037639 1152.03992241745 NA 437787.26570131 236467.807602225 20984.5476392776 496313.911001832 555359.93404455 766.088972398605 216070.476110557 31781.377833165 39077.0996062622 410754.943094316 347571.263737061 37109.7176298976 325.539391134598 37035.0564028184 2633301.78229892 6455.25412628428 377.305562260826 111302.193848239 38000.5271376623 167.277441395071 9929.21186968377 1462.70171159971 7.82105968856523 21296.9564692966 56637.2573043538 904.980082660326 15080.1569043379 66363.831194017 22633.7245814894 63105.6184306208 128191.455587665 757703.414194028 1066790.94572359 208266.987707569 398419.978387382 403.939900279038 251599.910136625 37168.1643005377 15544.8580462303 87661.3149709154 126.976943131716 3728.59635697135 80956.685109731 36695.4677734214 2967.19843283683 2602.07368884595 7796.04111346776 993.311881287707 2461.97941890678 116.364401175434 73.3276987126115 1110.48926429241 13504.2572224805 232.42265410039 2099.28247023566 2996.10685298057 12818.6448050203 2787.46451937043 2013.39352847039 34465.294073461 27897.3044628623 251999.496887685 259571.045369705 143793.170892697 97430.9150851454 44523.9064457167 155509.249574801 154659.746396103 137201.091812706 4556.49222303042 249643.38566913 118127.942704897 166167.901227003 20.4674150039984 18332.6731080689 50548.3068597749 2860.89396456988 15577.6703168722 2882.64771098011 56900.7609650072 33270.5459125931 1318.36922625748 32007.4714169186 152368.647626638 20490.7820645088 31701.6922112865 6450.33015145604 38695.0676048669 23384.4532074036 177.875517434860 18035.6610619206 16154.1547711489 45176.7118208301 478.435995656298 27950.7958993614 97576.780609101 39162.702650339 210.474794107915 128611.437682181 29.2541092074229 95920.2235967885 332.631280175866 8816.7748281253 Marked DrShin02_ID144 DrShin02_cmb_ID140 I Galactinol (9TMS) 2847.9 679.58 Win090_C01 Galactinol (9TMS) TRUE 1677.87029112167 74509.3382893106 237330.504983655 42832.7669021644 3722092.49975214 280135.062804865 49876.7934406351 2945.13613114904 1004229.09170670 NA 3233680.99671436 40269.3156144532 192017.075544932 3923618.99226703 3180319.97144507 13238.0112769575 396027.575254595 4618818.18813618 37812.1933609544 1413403.86147365 9489.56179206545 252050.519530755 172227.576873263 1070534.28833080 NA 1127019.94535008 1883703.78259824 1152727.99276611 4367121.36252667 25384.4256110943 6080.80376556716 168011.086566069 1412.54745955743 785.083036015355 96947.0910181983 2156602.28564254 NA 3732.50152854794 653114.186804714 3740991.22211649 2668610.76034663 26.1074825582595 3492.96298676606 1316643.90069643 143731.011204548 49158.5538916045 361.713866407001 3977.13520266608 4725079.2538951 1053.70672409446 1230817.12399355 2025963.61823953 322.26877378697 681241.277508588 955.138366827285 906291.417577685 889.015534017019 119365.538208477 77.5814246071625 438244.310399981 16964.3052654185 706.981198006813 528.650919199931 2228.12580339333 4659776.0229014 24022.2544733707 NA 956632.476606376 4283.18103008987 NA 71407.8986330249 2803634.86310293 8008035.61130476 NA 44498.1342823629 2891.8144638157 1167492.66054513 2437136.77995217 882511.784486668 NA 12020654.8017667 1151688.55606977 657.820397552121 122183.074919135 5510.66592916402 145.079714502804 205260.3386302 3381.10102847727 79823.406047761 NA 315162.110301956 5727744.29475901 397182.846894489 360958.016355327 5781187.72282619 2688549.08863513 1931412.82717991 1509319.59801593 7.47449495391548 818798.062184715 389254.578190893 456625.255539057 799927.122168572 311.094417772089 8896623.73384009 5232110.32764402 167425.715606602 119307.320426435 62796.7050943031 101557.674106393 7216.40606081761 94835.7968918895 5320.7256105344 2017646.36568556 NA 4114.47740366311 NA 54276.5924599288 1963593.25283321 603979.40752719 185003.510667538 32295.1324349783 1285512.43326621 1245786.28967231 8987318.853932 7003695.48126376 526082.233594556 401753.047985644 270066.154395003 480899.35646956 1095916.29260699 682226.021975589 2142.43539586535 38327.1231855141 826901.260092267 958926.543822566 41718.2405812627 371224.612971803 2532001.97581538 2167856.42455662 NA 6313.8067419161 898291.84999546 1083434.41763487 59765.4763452766 391513.985213017 758844.250226548 36130.3230530803 NA 289192.800910922 472095.483122161 187457.365015075 NA 24107.9198416326 274554.695279000 669081.376526628 1600709.07423658 278330.075473741 63204.1619827034 106472.147198779 5405215.38586077 543708.839695925 173.153426353432 4402003.54430865 4861126.93331129 97712.3836773557 Marked_M DrShin02_ID145 DrShin02_cmb_ID141 M1 M000000_A290003-101_MST_2904.3_EITTMS_ 2894.8 684.6 Win091_C01 M000000_A290003-101_MST_2904.3_EITTMS_ FALSE 44970273.0999029 85124677.4619415 39886423.4115318 134.936019996176 63737583.2722814 45589342.7954222 70012985.6489344 61385146.4976085 20722949.3327705 64304078.9640415 104345571.358916 58626252.4876605 73977768.5281183 93989326.5875477 59630114.5574028 51376440.7698106 62945345.1148912 44304997.31871 60528805.7011271 88029830.5060978 62762754.9165319 18572171.9017931 1490.90247774211 66465896.756582 127757432.694773 93488828.3757738 80370256.3767942 90737449.5635424 78311240.3114268 3694595.04064126 34494363.9160715 56349176.1768639 50689812.3461858 1916481.62203726 75532762.2881124 57616984.2820637 64745301.3142764 54786155.4141212 78011246.7453371 85444832.4590658 120138812.112901 15168688.0096071 61104298.1207796 11958674.175094 90286543.0433541 113468083.960937 57104841.9771239 71213495.1418673 43968550.0137991 68636706.2604836 63458022.122328 97637542.658614 62263473.0673519 57345991.6017689 56165175.0667990 32271573.5218516 25464708.3871123 42167552.6106641 64217362.6327956 30885281.4766662 114546978.534516 4645438.44151968 85746059.0818215 90455560.941284 90350569.5448375 108775222.011298 67607051.4641002 24502282.1671856 42723728.6067178 70121012.0245515 108147436.253085 112550512.283812 65266236.8185313 70115972.4553822 33906.1678311942 46953533.8961184 103798656.721570 12612146.9949833 82878538.249861 40720889.5014808 70944611.834657 93024442.1533831 5234393.3366649 197546.665712954 736414.082808545 2216042.53132196 291951.176995722 644667.572570014 848613.291767422 1034268.08167439 107181.141768239 788514.98212343 95583.8340834548 152430.840937350 1048753.63618800 110262.962571261 127962.067486467 52759.9523654714 238543.722097270 30890.0685766103 3723831.02328366 1095455.61726173 464827.524094825 3401098.39890207 272451.168610227 1182396.96689944 804121.887086369 4508646.92118855 1149521.52643582 320100.41177786 258490.270195566 1103880.52548302 1204816.23168953 27661.8204542842 677308.035166614 1026647.49591965 703848.616042506 575373.727516393 236161.455348417 1793553.31966991 729900.836382995 1894064.81342637 1226222.68058907 1192.22438797563 668141.54810465 96283.5768963355 271802.579123405 127853.589859051 22588.280416258 244548.506318759 122155.296597662 186567.995551486 1464286.94528731 831239.524542363 170411.857086868 184194.952785145 440040.447294633 98662.7258741387 734909.640079151 89669.5032016045 592058.504696399 1933809.56698974 428611.037213333 1709433.62856789 2052311.80210598 1747600.40124803 1372296.22773682 1163716.50816641 1005087.53193042 82760.034774659 250023.912524461 234746.119593041 1056911.34907836 880394.324403789 81497.0512670314 846244.252504562 712616.041778008 668944.198391396 66925.3400614027 48977.4408228616 481641.950800098 195600.655765259 2084631.42292868 786020.11599655 19296.0122990168 331235.59833744 Marked_M DrShin02_ID148 DrShin02_cmb_ID142 M1 M000000_A306001-101_MST_3057.4_EITTMS_ 2930.8 697.48 Win094_C01 M000000_A306001-101_MST_3057.4_EITTMS_ FALSE 1690.37874908125 716200.654987265 5727823.82494567 7058324.19462848 1136449.84975119 325332.003245178 873031.444587743 4508047.97536538 NA 1376.01686097190 206904.625507807 37.7118856140980 914436.577416854 606576.656694427 37.3220020562772 NA 1084750.43268738 1094.26022376061 7840570.41839535 878.02558533002 3736146.42199518 5374478.78436908 6847728.11287591 38.9245328878906 1185.35864372825 46.3768070244349 13482253.2914603 14900489.0761177 219.750277125401 NA 244.29339937143 1095601.95161005 3922531.53833375 2.24873547831407 1666450.11227604 482.755269380239 7818469.98143844 3.26905869848493 7187866.18686473 335626.276017605 344386.066147772 131.221973545911 6729686.6758715 1990394.30673420 1098493.52944674 942835.015476875 27.9532779090584 5675281.17324578 7406235.1156207 NA 6758271.07050885 113.932754790314 160.007635496679 76.7747092226187 27.1301207145547 5195019.73946586 56.4861954397598 1212953.31168785 83438.8652786336 NA 727724.799556334 3.32601239938246 11.9197358795318 9228810.53661478 254.976598644526 964444.690802 7146762.29966119 605.354753969666 96.5752546162469 1921.11493333559 1336934.94472898 3172340.17627486 2190252.03291624 1109.52320167006 3.63186075567042 13.9975625437532 637.719147139891 6616362.13338314 294.36893564261 39.538625293642 1179481.60554744 1024116.82465488 NA 465.904927691474 105.236695818574 103085.102507095 1682.05429379166 235600.664282206 63.3795009580657 77286.9261996199 809.898722776988 55750.5728835583 335.627695609686 2511.50462944516 101178.793059608 193.453060348272 1854.5689940162 160.391954250940 250.898499022142 308.927795640059 27959.770174683 1299.10204212776 1299.96769590443 686.900399448131 NA 2628.27798749804 388.323146256742 1131.81403973283 236457.239605155 446.927566931108 30.7905674627000 77.7874615270733 293.356004179149 57.6111076668531 268.991281728622 110837.280606293 73.9222576505957 758.77786482899 1931.86760908743 440586.09930249 1285.07862399308 233602.082331518 186129.339164735 657.153660234488 8247.64681183636 10478.2998954210 305.131513243734 433.28072915587 173.930339792449 921.323506892448 82.0472467211748 1267.76091224353 123457.829292633 125396.069794950 497.265205108904 566.221639038555 3158.89059442981 2644.17557531270 4193.73351091249 962.054326274827 93648.9203400434 211156.145054641 386.475112607425 168503.654831708 259.048611133497 207.132105616426 792.7687124554 79166.318076022 140324.096752281 1042.75029250262 524.653110425259 599.626482451548 78.369701597658 98.9012650227243 519.518813152584 64303.6855270979 125.744446313041 139.900491385988 25370.7543994305 699.886460901749 14.0842202004423 654.231984915337 673.0072702536 129196.823444992 109.480474496981 752.459701607934 Marked_M DrShin02_ID149 DrShin02_cmb_ID143 M1 M000000_A313007-101_MST_3135.5_EIQTMS_ 2958.4 703.85 Win095_C01 M000000_A313007-101_MST_3135.5_EIQTMS_ FALSE 5607.54321804625 75705.4345792832 1750092.01156157 886865.795947038 319897.990606742 292160.285866764 85822.6933511152 5795.79725047159 178.103901212233 8872.78572894479 260719.146078506 NA 413366.03408303 121864.272629874 38.9418080537868 66.0209770091903 353662.692609681 493559.494006886 1464154.34576195 27792.2213137669 NA 5713.2997092355 2026055.00597810 NA 380.781012071037 4.13335972687585 1534607.82334270 2888504.42017909 208339.297826353 NA 415.969487607658 439618.333646517 14409.4797763125 6614.26275871719 28463.5009749705 139550.770022362 1108556.25612220 NA 313964.959697294 235400.375878093 101548.982854476 NA 14819.3578654615 10945.7161357184 156649.525644176 NA 16.4564510161463 8572.28379559597 461707.112938873 3.76727251786848 878834.207568106 63.1562283649616 1789.4146992397 130.634441509031 5.31409471426269 1503257.88017300 20.7127372112302 2511.46365904163 NA 16.5768542825624 34828.3594632267 18928.4457075742 2.49423421557849 98446.1307693947 290914.295291942 34028.7467373589 153113.386952079 283.247432257972 6.12693797061918 14685.6009415851 33238.0168607635 57659.4836077493 682869.441050104 6452.82264054038 17.5086162941202 NA 29456.8691082213 5489544.76287971 14019.1189982207 3919.44958343639 1346835.19614495 24964.7726313302 1188.60080145261 6560.20673715494 2733665.97373223 10.8922292693896 14894.5050897222 13595064.9718987 2067.76142555350 87263.4525350985 49482.7168197175 54186.7565055019 70050.9760121674 136178.439069278 334447.394892962 1427151.0024751 451651.454716995 605406.00465192 1690.73071149883 273964.110429384 2041.85169309879 24846.8842618239 65150.8748425904 51.7653358702569 10121.9545831221 20981.1868977123 30759.0176383438 7763.8213934956 7395.06054664793 5457.85991415634 2243.58699755772 4625.28029285440 239.918697479194 3742.94031725247 5088.65158991362 435.531804438605 138758.540005442 1665.22267290386 4187.48579672804 27072.816138412 7136.69461038118 1667.10918106837 58353.7707733521 6941.86790615489 118728.475027646 99548.8160742685 164902.049671763 83704.446749794 44804.6879422809 126747.463408640 72.0960217074025 130268.109780052 342.978382217861 424085.553601242 149023.911868886 149117.575712492 14.2324560903836 9362.62065618075 20573.2512064415 5019.88162952205 6059.16960842229 5915.83234016312 79700.6790869672 12551.7248076852 9145.53949767524 32148.6879937059 95088.627883159 8057.58607830212 26426.2026966654 10148.9822038270 38193.8598330744 1125.72950640874 6039.68275604451 12532.9151224232 10378.2491395361 29517.2651138206 4449.32997040269 32915.3557512326 146028.721117338 25892.1124824374 4478.63727514514 124274.881601614 6.83939821854604 12939.3049100378 6091.82377006238 4206.97565604551 unclassified DrShin02_ID150 DrShin02_cmb_ID144 U 2987.4 710.63 Win096_C01 FALSE 272716.851190016 265588.49009842 49082.4567957381 9291.21335789813 1267600.83328419 1175517.75526981 346972.018294838 417252.454919412 953.094566442249 790709.972601575 309184.204637947 112.189907941337 1351277.13956696 664533.933450575 4194.14532443205 3241.84630325979 1632182.67959098 1501144.13220193 57639.797718547 333595.871677955 NA 8610.86730085775 10850.1599852907 302.756429375767 64471.6551211091 964.98341399324 30205.1432100414 27837.2468397887 2660338.63582239 9181.9454088411 563.666325468463 1334841.51264383 799077.466456838 75745.1663926877 198280.056546301 539284.896870445 341127.529331067 4585.71841299210 90802.2283594488 577638.514685499 271690.825961321 NA 493912.041344919 61196.3175740595 642653.685279808 371380.986189212 178.885742175676 257841.662593235 20170.1959992661 305.927553779477 50973.2276187334 435.53631208863 363682.339350566 457.151063350224 531.992262399825 31158.5653475425 414.016715264583 20096.3710902775 416.93956139015 3731.14182579121 144637.079006467 25471.6430425950 212.756300269017 54843.1305032201 1495797.00011686 175183.299896181 665729.724227967 858.393683202212 346.255977016783 584326.412664772 466019.957223275 1256440.50324550 4896730.58025396 606383.650962335 7.83411217199361 365.578825640507 221063.847833739 25963.7505766362 223154.329486114 985034.50711925 5236729.52077613 248919.327295674 5.09550056321542 22646.3547926053 46936.275382135 0.879431375655803 29526.1114885107 411822.171110486 23580.0222898025 11236428.6640326 81997.3187583938 8205738.68975764 85066.7855946422 158356.504663034 14013148.1332340 1257371.74827406 730786.808204327 478004.99598904 NA 234828.180567833 1496646.43243395 87282.3183127525 168335.498970746 1.49196600893288 180335.658734733 NA 50875.6332646053 318358.671710589 4221151.34293097 20054.5520712085 735.772241033519 484.697887332186 20.6615745966518 1728.22767630252 1826.49249010949 276969.921196829 4877.12983191598 5642.44232420408 4393.33449199969 35785.1637242831 20513.8682433577 608105.141626235 28995.4233643759 32450.2850682438 NA 152056.158040785 373613.595156625 119725.672188100 66382.221250557 223269.989310125 425.498243431474 259882.660462925 2050.26742081495 11223406.4631093 196599.496152983 308703.442559944 404.075906886213 52.1952589256623 NA 89161.7921596737 2554615.74740290 1292908.50924379 302450.930902155 2948373.39786816 67042.0932127253 73719.8849934672 172605.655276624 346464.59862663 3066702.67586768 45785.4072069029 184616.6664325 47343.0870486222 1109.49710085972 20894.9222663773 34215.9486009961 1075196.26121964 1214.31315409934 67980.9608624443 58109.5304788747 24940.7586563287 652.572926942967 201079.495504090 3.15696246951354 132863.814129463 34742.8539456989 21102.6361688591 unclassified DrShin02_ID151 DrShin02_cmb_ID145 U 3016.7 717.86 Win097_C01 FALSE 799306.60385061 129.831036833517 14.3369919106224 49.1783007790236 165.909270096725 270.227365665904 76.0025961519351 139962.952346485 67.8584053412445 432497.663086742 196.910414174946 138.340936425012 171.741243371541 59.8030403239487 3560.28696595100 283.983971489591 31.7292907648976 27.3383135773785 20.8799995301214 212.161582176171 128.417367317698 212.980739446033 653.885226841249 180.430247536413 5120950.12577495 290.345436581234 4.25908268017852 0.858932295876787 310.201008682197 727.384279534189 92.782418374404 947.542427524768 134608.155459694 6128.20251485354 449.056728312143 57.0228003142036 54333.2420584479 52352.3888319918 336.009412293447 464.587584566658 35.9233728391849 409.466277018541 320022.261068251 73.0375574104855 21.9235226115393 4503.50372829737 130.251571833429 108761.439246017 248.561931073553 21.869009160318 12.8265349118266 823.188767706858 1055672.12500332 931.93138695913 1806.60088341330 122.246564545923 39997.1313953341 137.968394211927 11376.5322064372 100.679351744564 288.597003138062 26544.9858137824 30622.5679487173 1.94201157687846 891.707569963968 168.824870244749 0.876391981677794 20.9186772891687 309.641789412694 258369.12979895 549.294636480348 7.91007813015097 45.1783701120186 3767103.78250115 NA 535.49812137005 146.624146230201 378.118576429154 13636.8366385844 1350300.84571128 6.83935449685844 250.419075545789 7.14716633188889 5202.75857189591 78818.3625725996 NA 2261.74029940774 57.7794566276688 30.4459115776405 25627.3826202544 21310.1775198925 183.731607173178 2522.92140695677 178.092868718810 4679.64193777125 426.916281385713 1268.87265275949 798.303344447526 183.943514597268 9578.49125467864 31.6832174481476 888.27182813304 332.022628694764 NA 131.870735324864 10.5092222931912 363.344520514657 3891.13070428405 5.97848087305704 844.897433623597 118.953788627865 100.203931480961 57.4733351567071 125.976726310754 69152.7394259188 185013.280284841 NA 1350.80864374732 220.213687494121 15.2907954516357 1231.46572967729 411960.195659739 24.2292759841266 75.6648802349627 24.8567654237011 308.549466145147 450.336589964647 939.794082780476 1962.36030720414 258.154552967038 103.934087852636 1056.59067827998 348085.838419575 68074.8552856841 2187.89482474074 841.235643731368 804.9628860056 489.200996971948 311.228198203135 786.219328080031 21.8444844282074 159337.482308381 1956.35144765180 185694.105983327 138.666019916327 3285.47426091461 374.226978225102 383246.530324988 123620.190113112 259.442552695556 1376.16416766581 2851.28630068084 52553.2954558450 853.014562246784 1661.37551550933 110846.643887019 53.9232508206239 1591.97980021130 143.521542251848 2285.79267245302 2093.64822369982 965.85495675242 546443.324313799 389.130099579967 114.993580995232 1603.13714034935 Marked_M DrShin02_ID152 DrShin02_cmb_ID146 M1 M000000_A317002-101_MST_3169.1_EITTMS_ 3059.3 721.22 Win098_C01 M000000_A317002-101_MST_3169.1_EITTMS_ FALSE 1544265.97257918 1836533.61746330 780940.157713397 946974.25794854 1942714.32062022 1445064.02531826 1472471.06892556 1381089.60233070 259943.335058682 1772286.53416708 2492236.19025552 3530979.86342887 2350877.07700272 2658939.94930698 22992.8067930115 3525178.04445790 2433196.04103790 1529146.11659425 17.3483699280805 1175679.84511449 660952.130792378 799252.948779661 1803783.86233084 2400387.53901632 2787043.30889444 2506144.92827062 1046.80365829233 394.708634121695 838040.135516073 1318655.61224042 3228657.08820348 1952263.09453145 1086810.17812479 5819.17769570665 1365284.87158570 1138393.66378188 109236.773345242 75100.7616048037 153.454584846022 2232977.81345523 2807971.71907193 457.326892111557 1128765.43707242 594842.416513959 3296084.78314729 0.606636538478026 3369037.52614231 1024707.07329137 761813.12453784 1368096.60842618 167.060843429276 31375.9685461415 1913051.93128396 1986918.94356220 3444173.99486676 704461.050447227 1833746.24526436 198678.876960872 42.1656838158457 1200924.53224463 2032322.65227103 230.512884661440 3377674.83836458 195.579188157577 2221805.75365983 1750822.39859816 150433.068495020 682824.768195356 1685828.72821329 1711968.04426361 193137.078801688 1556470.36083239 1904937.24356970 4046871.58441347 960.737790686226 2226122.40474123 1178430.04939859 1859115.57072923 1039037.99585035 3161313.11338859 3619968.67057647 1177159.54995976 150.735548095222 83186.3051743951 34305.6847926518 344.040793692527 76849.6512283926 715.176734018931 185875.255997047 270359.928641721 151820.800714686 90595.7394701344 109244.772233626 74700.6126350259 296299.683314925 177832.081799943 223388.513579088 144527.312130705 250.651794170534 110786.342788638 29335.0227145145 166803.667394484 32249.7086364244 10301.7369550754 818403.086017797 460879.4575299 64030.3151442704 29089.6627392308 222.833149454075 95237.9438160502 162767.254789688 306948.697485877 47566.2587307958 22027.4331107285 112692.470316377 120843.163666829 31208.2198819867 105823.427268687 524309.812916425 349.519564461236 207456.907072189 128378.041754933 107.596933986988 456244.710849504 739648.915617808 725627.753382743 236097.889091124 105694.997833285 172900.188378687 164860.307444426 21178.0721591184 156033.497867869 11624.6642182334 358596.714591172 188150.548217542 142661.926854322 238232.389277996 12650.1291659444 393776.379625445 649752.627316077 29.4690215200613 130105.322100696 318032.016648546 281594.584333086 444045.03634396 20777.6307888311 7962.30847963584 24987.2035810021 173067.579028916 162515.606493357 203485.146494055 89498.8277667977 282722.489727569 154766.274235776 9067.46999030657 194745.962449548 59750.7938043167 104814.237829104 25024.261427079 77255.4828857107 142092.942451678 143291.090711305 3639.21254990162 631.464307865384 18839.1191400341 85232.8219868437 Marked_IIS DrShin02_ID153 DrShin02_cmb_ID147 IIS Cholesterol (1TMS) 3107.8 728.35 Win099_C01 Cholesterol (1TMS) FALSE 16385566.0630527 13686293.8962133 6496824.5654445 17883773.1669123 14395193.6662785 14306641.5723860 15112415.5924167 17695350.5857901 59545.5271634651 17429521.0869301 15469372.6848468 24820247.6071317 16737499.8802596 17183753.1401090 15730281.4008844 26473025.2336064 16837989.8569891 18014455.9293326 9468155.7908025 16066013.3299719 12394883.6079346 19946768.7809245 14091442.5457867 23029048.0798262 15808409.4501867 20508845.3934574 9878627.00089694 5914948.86866994 16046574.9826399 40691.9331291965 21666012.9281757 13749666.2163348 17031366.5522993 14361026.6589831 12958317.4538994 13852978.7276952 15601945.0433241 22075279.6934586 2271464.05049695 18169180.7567728 16528158.0882274 10429182.6868961 15917459.8739119 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318.487186047837 5.17182927784605 13568.6826619651 14.9310540602107 588.174140318474 0.963603449838824 2519.95181055445 301.628500610299 unclassified DrShin02_ID163 DrShin02_cmb_ID150 U 3164.3 759.43 Win105_C02 FALSE 17546.1023118974 1.24469099822884 4691.34136206068 15578.965348329 41056.5685318575 3.54391710241320 1.1187826341469 6304.3013880929 2290.50762310171 1053.41351931859 1.13732361719604 690.731064388503 571.562335144371 202.600586694422 530544.584475912 2142.34498300899 186.085596998029 42352.5148947071 7155.09677417693 334108.507178958 1016.78004407342 9437.52280062202 11515.2553157012 2723.20189598367 6767.22360597797 20893.1437398842 4449.09854643752 3959.74520027117 594099.149620851 1940.51106382088 3500.14825218493 1295.27276664023 979.911707565314 1770.22672317603 1.21075589340874 276248.071002592 3644.74997533323 3228.24282351555 2492.41409197411 609465.825314663 5517.57931018128 3531.06383527722 871.429708631847 1829.79143629051 1.20389975297465 2059.20011795188 1608.5260423377 3695.24674666462 2718.86693935341 3612.36315418028 1372.25123255572 776963.842943094 3147.47121891034 1391.81297368304 7830.47325844377 3877.34171331988 8221.18386996973 185.605294465347 1810.35904892921 1538.86008307634 1.26601755558494 1408.87813728048 4472.84263148782 7123.9656886529 537373.505191972 15.1724186478883 2662.46382270773 1664.55776018667 3689.76005391354 3729.94652811532 8111.52367137064 679.804638294463 70687.309225375 3813.7299930435 19168.2139503038 3480.74109140949 256791.987215766 350.276749976829 514263.384384447 1551.16950042337 130.721899818375 164078.302645289 3524.02878105314 137920.583422295 1782.59544754490 8134.11917040863 216775.631289801 6870.67191423959 5571.58355633466 8305.5463072478 154253.612946764 1555.30040216071 288736.047484005 180.88997000897 766.594014046988 322792.412671545 98430.3842900756 528.527388695768 11454.5370474835 464843.138726924 1519.14386679284 546077.548287549 410395.130512429 607.013528812679 2415.79960605252 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1975.77919511327 1.33792178820926 unclassified DrShin02_ID164 DrShin02_cmb_ID151 U 3171.2 761.52 Win106_C01 FALSE 365.181522806754 3360.15454053897 579.27657621906 361.911769666707 3.01780407061546 6185.84336090286 12.8703414148261 1183.69868960497 4305.71841776116 2179.75153787244 3.98771545274494 674.584559886241 1.17522567785249 298.868845230023 392.214431231096 211.011321005263 1.03961440696347 74.1163381500244 1643.91504464856 46.5703700281095 NA 3719.11344760409 2225.59746147503 3066.72322895327 1903.18082482417 1597.56445631710 533.453401716857 3971.55100140797 799.53374499822 4117.80930406306 685.466307969327 1629.49688771942 777.030324451728 5088.95179399565 4.58621223895493 1488.84645077631 1465.02130450424 1247.19129202692 209.608306928601 181.432980316496 15.4207100242060 NA 2419.56880223615 1308.81843233854 4.0140194943748 92321.2118721986 766.031142172989 698.59486361206 266.180822523412 752.0199535496 646.3048631135 1440.88147531124 4186.7510985329 13121.0524128883 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35.9441262298063 2.52302059676854 129.237632148019 2819.13714087719 1.22504026441037 691.608037700815 15354.5044683685 274.368761335834 1132.32642236835 319.756712108697 1678.63056561400 132.476606225058 245.322441195643 5.67981819996069 56.8776665949447 3656.07684716660 309.062900705704 819.777050489086 1.68818491600348 177.370869009563 100.857336228558 142.486501161591 141.145822438869 16711.4045671194 37.7203454765202 317.729301984878 2.77602342757811 392.858047449785 65.5443490966234 2034.74592895626 124.952196557126 2015.12707298257 367.963345032396 923.330684260783 67.9949931410024 unclassified DrShin02_ID166 DrShin02_cmb_ID153 U 3190.9 767.53 Win107_C01 FALSE 1072.61113703338 408891.043223556 615.572441159012 174.770867002548 222825.422365499 209765.949272718 648340.711342461 5329.96694622493 585.369437311319 20.6572865271552 842868.413585586 2517.59400568232 1034020.34727309 521414.511069582 26.9208980358791 1557.62897200700 397014.308635711 8306.9924776527 4594.08836987964 NA 30.2020010833456 551.12332436515 165.484416198848 748.880014438875 6724.47770686839 2480.45432773372 5009.18035635021 2482.43709935014 0.873769927591328 1811.65222886190 7677.85133057405 994781.25037767 2669.0863469891 1999.66941105429 488544.080558393 11.8162301995484 905.289845033391 1284.20909866831 1771.41345791089 NA 967095.56799799 7.56421148338217 193.624873861432 5481.95730605143 1065586.43070599 NA 1326.25693568779 6282.74641369185 606.062888033755 1327.19847176860 482.037445943107 25.126429109463 87.3991168093036 1978.53679052864 823.941544747646 478.500875524099 414.144208803855 65384.832195394 1.76399087295063 1058.49517424212 898621.898110655 697.140589914684 49.9673711393562 711.043286652389 0.93579383229876 777921.465943025 185.853733304227 4652.65651301187 6662.16896198802 100.377703921460 NA 698072.243926321 356875.075620850 104.607088511077 600.779795929181 3952.04353094735 33.0975859117245 3891.87146518220 314.259470369679 1.49360512420815 1582292.32040962 2.04457417414362 8263.6004903419 78.3969016996306 1445.67235807643 281.075061902170 6.82565871354889 8023.85275053154 2629.85573687576 1481.11158062608 182.719220305477 1330.47823292894 389.350073964963 23.1639771229798 864.634616699618 259.255136855143 1453.38848744408 51.4161691080392 10.5439775383278 1960.89125303831 1515.90862140446 99.6241512441528 24.9427262196741 377.401043357114 801.072723217796 1069.39144920574 24558.1333535197 639.852816452246 5856.47059727681 73062.2401560041 14501.9392030868 972.80940370034 331.179490970164 533.217336595145 3724.08064023158 5.76227873567936 21.4149925944228 817.84445517424 91.628774240435 336.580381690029 946.763436710308 72.880095610955 416.90312983933 498.062956484806 407.114176797565 948.425070769613 910.439525403864 5561.84914798409 795.879454062023 3774.07575674505 1224.68744122152 3884.97266481311 2210.61694454235 1245.19062902698 3075.26593541381 145.485034601956 492.12340804435 374.175769736561 1846.12859510785 1374.42744997618 2445.99745630882 601.35422669426 7150.7215032677 8672.593256278 1252.26538731303 299.254315147507 2549.18824594642 537.111928770033 10876.3116465224 162.001585763345 31.0268809285893 793.88031358554 165.055883039807 3348.98876416287 592.05286037055 1768.17259779540 1969.60079494696 216.472912884468 6073.97711008504 3604.10534500269 3371.45120930392 1265.51466264244 1156.00701815641 1823.84512996120 193.736355269498 543.285261466175 unclassified DrShin02_ID167 DrShin02_cmb_ID154 U 3200.1 770.32 Win107_C02 FALSE 615.652262393235 680.601268214831 11485.0265722286 634.052399244007 11.4237479670003 323.395413612952 2831.3160871504 218.857657227742 3736.4032794217 3690.24030426845 1868.22055706948 3276.86940929741 8506.71426737231 4.78499840435106 73.2700442395252 5027.58648297925 29.3835833623487 0.987013816152054 1878.27158681176 14301.6811421106 NA 10265.2774662728 7603.53073969112 9441.11520685984 1.24557599005051 14140.9466026971 209.904368293041 15057.1093131086 150.661721728708 3130.79035329701 5563.70797786729 6066.31534703862 4992.48860605395 5051.15830406081 414.362610318840 8.62846323258181 7032.9990829758 8962.2413322144 18018.4869735294 262.227111665634 742.459023355863 136.641031248625 3221.17569677624 4683.33382196833 37.3922643727023 26531.6008698999 136.814982451956 1430.38139692203 1041.22835101591 1073.78465941724 6326.66670148447 452.520671886167 1.01304982126796 7010.1325386491 2836.94552283865 5087.95966607187 3401.11866460912 190.842978737736 720.840368047197 9613.543868254 4333.79362610599 7876.02806268146 13284.5490342699 7486.46755224484 1292.78743125791 4561.19018524313 1937.62285027912 4586.86996929679 1567.77422648403 1637.70410507446 5876.60835017543 NA 0.958569223782026 NA 439160.56762866 2629.95918012107 16546.0327589625 3373.47889787795 21.8008139208031 6.82740057559295 5188.08513234589 47.4615351513189 1578.95077780326 33724.450182945 9391.38033563639 929991.921737774 2879.08303451600 2155.80573255879 349.015346380374 4645.95763370335 10809.9550475271 2536.4435193868 8407.76891795286 7581.46238293692 1827.21426667536 2462.73129844373 1914.04944868839 8107.11743502424 521.06447289974 1187.69422579007 9627.83455211756 4421.33069397811 6024.71149904041 848657.672616743 2558.13984849966 1516.97250830045 15085.2865980633 1069.21372850073 5313.04002951722 4281.78634742699 1442.33834492878 9497.19173277097 4628.31307139077 8386.11233889788 2444.93977523861 525.279922116893 588.670463848449 11738.9894312796 3684.32603893887 5568.08774571238 4303.64849214562 198.102066341052 13944.9817088989 16361.1735069325 2878.31059692094 4508.0120339511 1849.41103475633 1234.61040479790 3385.54789821904 566.308760379374 663.604989401924 11918.9109693969 91.736832947459 868.381456131767 1833.44093094500 9482.3954719444 4959.52763946823 26809.9868733372 6296.63334628924 728.372172288629 5536.15185564028 930.218364777397 7054.69231291179 2188.21059905968 1768.52701544387 5586.80351267979 2869.69945974972 1.63542076336565 1135.68640414586 695.286832093246 2890.73769621554 3694.36930281433 17397.6975621111 4259.79405038361 1673.18859709399 1563.21957867903 2562.88666048874 6086.69409157249 4554.90499462229 3466.18004342508 1251.69505997438 3723.98578199139 580600.461873569 9914.6021992718 244.930195453505 3266.66308514837 unclassified DrShin02_ID168 DrShin02_cmb_ID155 U 3212.3 773.97 Win108_C01 FALSE 330672.222114676 9123.08698636176 1664.36087118702 2.63426667549461 8840.35278162951 12937.7824367428 985.446796797466 222796.354369317 2735.29304035845 414371.665310764 3501.17100101231 10987.4906804250 2872.15069969015 13854.1519384841 1547.13790846955 3263.05340564075 1014.47218331592 6810.5282427404 483132.842435927 22176.4769480985 NA 276.270872958282 1647.33216381494 8893.3586934494 572668.971791974 3970.00378753014 18680.4559331914 18933.9765869310 2950.30056846183 1829.71669794105 9121.17794342761 508.432721638508 372756.448256263 5181.55661374315 1210.14691427805 3056.62563472184 577183.751613613 11152.1860273896 17768.5309798603 7407.7788706491 2646.83473780435 NA 471426.889348504 286.795839510463 5934.86583428696 161.555909814337 9394.33450583647 545677.990773722 166.014195535197 5767.83334539211 NA 1657.78443073278 45194.7404940535 10079.7542940279 479.711374955196 525.709912420532 12422.181083143 18090.3464310967 1331635.26991113 5044.43581868688 3288.34621163908 4686.35053086152 5524.64870950679 NA 10219.1346039279 1872.95884726745 570534.478810998 1546.62346772358 3643.80188542104 319260.482330587 6554.65808152588 30172.2407400178 11370.1871916192 NA 941.0665087479 8062.417167755 36823.6879059491 11.6401360644039 4155.7432176525 2.52592175871360 3794.22824843028 15936.1145201879 1017683.16106843 2798.75710540131 10082.1679726371 370.298599401927 8096.84035068825 8222.3207534892 1225.31260161974 144526.056489224 21493.8745397892 541113.66667442 3732.00397295874 7007.97125868087 150298.020933305 9208.09027888516 9686.97418007642 3484.41649235641 7530.58569130465 878.20647276367 763203.502909479 6341.25010236599 13602.8518030178 4525.14735500605 118.002857151942 NA 10251.4552867652 17060.3069436095 NA 7141.9116748912 3875.18274107871 1804.15621065059 7871.92846125456 1975.8620699456 4151.95620929819 447578.353683619 4611.51422345064 21531.2403473986 2.61053065021421 NA 4916.58617777393 684763.430647623 8835.3294164688 0.868685815995677 NA 27.8492182193859 6540.976036668 3675.66212243766 3654.63265166157 3186.97191270152 5246.59708512643 13191.3835431455 0.871523367738331 375446.407072604 2501.16362533934 13231.9140793925 90.1773535946668 2399.52037136602 986.648514181164 17.8699966599307 NA 973558.755156515 2012.06967058580 615815.209310375 3593.44105026088 2372.98836436468 8277.01662937354 27986.5213084231 585928.240410636 6640.01337395695 4842.75823133463 8258.75637293304 2316.43193172819 1929.72438890124 1858.58205657854 283636.361563745 1864.58887123358 1902.04001377930 15842.1346967981 1970.04645905033 1153.35589781322 7337.99832279501 570.419532342812 1982.24161461433 2979.64955502447 4321.17575015984 unclassified DrShin02_ID169 DrShin02_cmb_ID156 U 3237.9 781.84 Win109_C01 FALSE 946868.70218698 198350.877468256 3197.72746666284 798.495090926128 700396.983445761 977.807227649458 699.807556739751 688451.360436483 238474.870528959 800980.920301572 2408.6363841434 78.2276557833947 710.157179860476 795908.502538666 NA 558.502462116006 534509.610389339 927734.249123466 250141.213278982 854657.610820999 717.881679780698 1155.61619146281 3331.56919204583 660.25757207788 1087090.59557461 419.9518782182 5773.16855008079 1619.73647590638 2174726.36795082 357844.770563111 646.029352924386 518.31838640364 849067.117730959 1817.51648476649 504.842128269584 1339863.47026569 799973.478378242 597.921860583551 454.90908317946 304130.331678148 1246.45886981190 2722.17399166433 1768414.87061197 7736.83535410704 278832.031528833 1564.06657381597 81.289433669083 1075691.39415772 5170.69558734245 269935.159219194 910.913658135746 8470.26882567132 NA 174.148161705059 1511.85171907647 1914.05458386381 2974.33848593509 359.484463210737 9658.1913028344 265532.919863229 324.098229725288 2842.44413393129 361.902420210758 434.620053803643 557593.55573029 192.843790577758 829935.408833718 109167.521626498 138915.837497986 693960.392584178 234.977879676889 230541.347765115 143415.016793177 NA 693.822053245986 211904.636384489 73500.5328276381 1295.78295845787 71342.0212992884 82433.6750884625 1307.18376751641 139279.655094098 7935.95629835044 774.692367174432 1828.97435831995 3938.1091602427 6288.33985375859 2836.64821490266 7996.07570096175 8339.24071053924 13614.8814577762 16169.3916042420 9264.29677035183 300.376005070972 2363.03795570724 29618.0448856126 18305.4634029486 10034.1100082007 1026.56623175288 67145.2179950198 4798.80721783577 31284.2096077100 23387.5465829003 2156.59315073485 959.298537717252 532.088487796337 90.7968515130844 1705.14871340510 800.025949169436 103.550750016065 775.42301438984 1214.20624790982 3664.00314625432 1516.67947777591 634.01979327633 2884.8795830591 207.279765401553 6400.02688123123 80.1905599940281 13722.0374954649 4585.17555073864 3209.29417512474 4120.05545368705 380.658237356847 6233.42983243283 919.076669001403 69.2166480453098 1680.33705592999 1483.93351185977 516.174534657199 636.244442195066 1222.73061232688 3379.60559621378 11870.5269685192 1157.08205417698 5116.85338069123 159.479608023049 238.346645936826 163.036499028670 846.834010975276 1801.09467336703 2364.26119143503 1089.77113956178 21122.2037942492 361.917191723387 7338.68065408446 46264.6277002302 1087.18797793713 1555.11233048470 3909.73667182658 1937.40571715227 1232.59484467807 2056.24253005946 94.951778048559 362.314957222132 29541.9269050141 533.832871107722 2879.44580811350 28786.8915171316 278.563050131375 156.366066185751 394.088369901051 1043.62564728383 5519.61134044063 433319.85544722 757.542122700068 Marked DrShin02_ID170 DrShin02_cmb_ID157 A2 Sitosterol, beta- (1TMS) 3256 787.28 Win110_C01 Sitosterol, beta- (1TMS) TRUE 11069.8949357228 1595372.29370958 NA 4482974.33422715 6857841.9379953 1794797.56424860 1354443.54228443 12789.0053527019 4855.57236140178 8302.34484554546 4032738.97442878 54483.6426567984 6186109.09376825 5703812.99014741 NA 14286.9966582703 9267704.67510369 8787637.18794724 507.787426189611 1037207.03183542 1116824.15890054 2400872.65536005 NA 4281.70015812249 4845.43824340675 5094.61009436854 NA NA NA 408932.64534327 5506.56587781996 6352391.03961964 9803.4898173399 1093.09494623965 617979.194465731 2872454.37818311 1542.72586575746 436215.292477831 2609.26383970378 5419596.77244584 2249826.41540183 110989.869341307 11817.4269800878 365723.102102413 4276878.11522643 242610.073719353 22084.3271875455 5852.93540433787 NA 1410.25731873392 662.647106798814 NA 11805.0561409945 73287.4034385592 56750.5782374779 NA 1240624.45079812 16299.7918109225 2312.61246104406 1446.78132372853 454350.252532689 4139.71069364852 7152.06952674491 135.08495102184 NA 58.4009648076563 5632.39077235926 19801.0515482274 7358.18263365327 37250.9123068518 64.6313462773718 2598718.13644154 23074907.0545798 79638.958736593 41958.2605935605 22084.8256416924 612192.449308207 13112889.1889359 547313.20893416 103016.775950948 40893706.6169292 762587.86608786 9149.68418279094 71127.3822504588 34308285.1055971 2694.27107668205 107621.910453584 26681.4716329774 26967.8774066392 218437.349880269 410338.617346072 576450.18246288 494243.739669884 390579.419650144 518823.715144131 9516054.90668725 4153698.87927255 3429617.11630557 671.442270412307 2157486.30271808 22543.9198760748 221843.204561236 640031.821491373 19939.1816615287 428210.765739739 74982.7121700557 79453.053433774 10510.6572742275 31392.7515807897 2.65371699561822 916.288458290575 5023.82914739739 2753.14260849193 5580.35227244382 43656.4080109644 5084.15674031982 66284.7535848567 11563.6854796639 114681.780122224 26746.2787534676 53319.3793085098 11904.7483675567 19060.9866264157 90768.816627876 670538.251853075 1268645.69907822 17.8903287776734 570726.582309293 382112.645480822 612923.961927374 NA 1116356.56027161 45000.7926951897 1186508.26462158 1202205.45726907 1267597.23358752 39.714156743181 NA 214820.116742236 151757.205708555 21759.6024868017 19321.1090873211 1100205.60633423 350228.373318580 63016.1045461207 191757.292024727 584141.157156007 26793.0227393143 65612.9896895453 134711.070498442 487198.076281904 121657.94108751 NA 1426096.23941759 NA 112800.461660300 13368.5148636466 393696.581350022 285726.806255592 220051.503950390 42293.7093328077 898156.543728692 910.13687460968 79845.0374732362 27787.2636115722 53479.7233571532 Marked RDA_DrShin02_ID171 RDA_DrShin02_cmb_ID001 I Leucine NA Leucine M/z:158 + 232 RI:1260-1274 Leucine TRUE 1461257.17492938 250886.010264657 1365441.52948068 2092680.42133591 982146.597871366 549999.50342286 398048.505798184 1663901.15801837 1631676.85342311 2063134.53148357 1035475.40530661 1613669.78187724 1051926.53522666 580983.259463655 624014.352157327 1814486.08324498 683582.17357745 755041.433449535 1390125.71897402 245553.324377173 495891.508233727 787230.013003189 813002.821958718 1203004.88636264 389671.824585442 2081109.82093398 1316383.18946159 2224221.22058045 1037534.58105339 808414.252047556 1443574.00321373 868805.411477206 1606907.15529858 1224312.55743642 130600.689006855 203989.482310276 1031151.99510536 993249.474613684 1093279.97448704 355322.129949291 382482.429818184 987608.923887023 1163001.44127443 440369.239519930 504466.465931786 271587.301824448 913540.544824237 1554588.21399862 1138868.64632392 1756801.17962723 1365739.26069885 1760327.63355239 1234096.87501189 1838821.1490628 1025943.71208933 644221.24675123 528832.587326832 133730.141640463 510481.235980441 1790879.79276523 201353.335782113 1582617.88361216 1123805.02464315 1528216.6709477 2300715.95204075 137787.197363868 996773.564356578 723408.981521113 912936.979714935 932108.985521918 158647.681768130 160234.385945015 206171.664094794 447189.848105866 550783.620837857 320410.604262265 119336.940803439 1012955.38136037 108421.674121213 1313400.95015149 1901542.30213004 128035.968313410 819115.463427754 465393.895022094 108051.432890297 302312.031625899 675184.286980757 257495.757820551 288285.907341565 162286.501159811 402530.321720241 348581.133016775 441932.155095407 335264.363097203 270171.072887932 454121.374367266 546335.080208011 630091.856375315 490823.103326083 485612.470284056 725500.166809014 791503.554994478 577847.628343287 626366.570358924 363167.446280882 346496.38193859 360458.342921088 371929.802828942 317179.283331827 771621.226629441 308587.882893314 478641.7985806 706823.086495895 896395.648125664 581849.146254265 340726.410995325 466935.927276214 778846.540056104 113934.352727217 135182.442790847 724509.806612403 270901.446756657 165923.033853028 230644.595824151 150764.745422451 109139.798348578 304936.258065183 360717.26187553 460874.245109801 497504.898274941 346392.5121607 455314.662528925 201720.882671673 223316.282993530 533310.597208499 534558.75636161 95785.6826809362 1137353.07400554 205858.819113935 291720.997609942 234150.216592095 476072.625172279 371433.664089821 217843.168217930 166878.325854878 570319.00381745 262528.033014353 146640.68585159 214317.119940378 432685.567779679 399968.6550642 293302.996811009 104603.923183525 84080.6420368876 213741.21863356 66237.6296144781 55863.1951351238 183293.690589132 324385.879392562 114436.824012682 69222.3381526699 211433.269315063 178273.253211143 99830.8114061366 122820.902653282 189004.076497887 Marked RDA_DrShin02_ID172 RDA_DrShin02_cmb_ID002 I Proline NA Proline M/z:142 + 216 RI:1292-1306 Proline TRUE 1514505.86516933 1939157.13616953 1416483.43832902 2238057.21808878 2132427.01755634 1942983.59697100 1895148.32205714 2309159.90438536 2240201.26031401 2869843.50571611 2874950.21034343 3048222.08708794 1883222.14832778 2477623.04804444 1774245.48249873 2272906.30130403 2169712.86457608 1679558.81012973 2245955.78265583 1987615.62564007 1986620.16577683 1948543.62861907 1607744.65671631 1813859.40366401 2901695.89848188 4690726.0847335 4586016.14503386 4335111.31432916 3806068.3751239 3317260.12737547 1991566.24019686 1756882.87746566 1604331.92432929 1190954.21368654 1219517.39415506 1630705.50786692 1880589.35984832 1120078.13970763 2709381.38129245 2222759.21855094 2489390.52811518 2225406.43359396 1879781.49642449 823113.789851484 1905179.52423862 1808805.06869055 1185466.25700875 2469713.06024552 1876285.79816953 2354859.40007734 1961092.14406565 3629359.1749803 2453726.6907432 1472848.8127963 972212.118671047 904954.772615518 602251.138535965 1198012.62676106 1322804.52014599 2744218.73712552 1960556.93453813 1971772.07487634 1788663.65800542 3176878.42661861 3194437.29276359 1388345.29355713 1897361.02432162 885934.404904217 1343574.08588901 1910455.48662662 1438744.49967084 1066824.17216391 1046447.45502864 901724.516672969 2217268.55035057 841010.547457127 1005926.27932714 1151802.00888924 1021124.93026419 1220290.11254627 8827501.25929505 1182157.69602516 1052273.96501867 729232.312802476 477596.948025414 626373.144209892 700786.083379152 528720.161652709 773910.090539966 304962.809497127 380585.582984916 330404.543436941 351391.324141576 365934.197860930 269162.225643033 295696.749684105 329538.32342055 287500.721488546 290388.624833352 269583.03752442 1182327.15021910 889155.45409233 1022887.71484990 1167679.47265401 1217380.21274789 1126264.85300564 649939.298051253 756369.646529729 917659.775270862 604335.667500128 1093194.33878952 943203.329612653 1625535.41997046 1218480.65122736 977110.818746915 1011690.16566917 1188174.25498136 1455379.90709996 1573446.30111913 1589469.17744120 1639625.24521327 1418162.66355922 2080429.13756742 1901083.49776228 707065.27356737 756322.75810272 473971.789719661 634353.70599269 617488.610302639 617391.53092346 279463.250095159 352670.741527253 240182.132547507 334809.865135474 417459.620949482 353540.907403358 866828.184422493 1161977.44729173 1042110.23209976 905742.921997489 1112612.28888185 1186983.54770641 540101.560401702 612678.825519778 582521.122000154 582664.13378626 543627.967784749 394332.889628592 624944.324412834 648749.66751932 530131.288034036 442778.19877227 436514.238801363 377016.708057297 239049.267004999 189575.037913062 217032.467727995 269920.522910227 502844.370774642 183648.751122625 602958.850520668 759081.666802995 735741.668369705 808692.820206469 863184.214847905 816231.746366072 Marked RDA_DrShin02_ID174 RDA_DrShin02_cmb_ID004 I Glycine NA Glycine M/z:174 + 248 RI:1298-1314 Glycine TRUE 2112763.65003999 2822521.75468562 2405771.9985871 2810073.17150514 2615727.85697985 4918328.04196555 3226472.24561274 3926146.47308888 3244949.53887243 3601130.91397088 3806075.52557232 4195504.80380781 3360508.88382992 4373364.21045787 3372211.85054755 4627792.58357423 3564398.86483405 2983448.54467522 3499109.10008955 3812245.33074751 2949857.79770038 2896808.90534478 3515394.37137287 4983831.44656017 7121072.32760113 6539576.36710608 6108495.12926801 7696500.83301602 5365421.25713081 6649817.88317382 4355543.72112663 3689325.96503589 3473935.22476627 4250030.84885613 3259697.8281945 3576980.41458172 3898852.29052668 3277812.90185484 5545845.0190808 4677579.9249972 4326854.85317013 3510278.93476272 3061870.11057023 3535132.03859611 2881788.33445885 2899508.26500150 2462682.67307333 3085915.84758458 3476377.17115068 3775052.32182048 3350791.10623495 4504062.24780693 3958960.59451056 3419380.80634729 2354275.75083557 2175612.33959538 2355231.03404926 3674573.80050077 3243452.53410976 3266818.73057935 3290961.77656203 4187363.59852454 3571497.73490172 4634054.14712366 4078029.63559804 3760871.04208623 3682247.22578375 1990337.19242884 2581906.43765666 4037576.24045257 3510497.64655619 5386291.89411233 4276410.88211835 3649009.58339568 4617355.83761273 3347934.94702209 5350653.49420416 2782235.19972631 3539936.46569714 3073772.54425906 4228794.56885689 4232316.36855365 3322518.06679012 8242344.43178347 7670074.9390793 11935909.9398722 7567390.85085077 20031867.0931707 13393110.6008104 13583786.2929491 5897202.48766261 14867761.2256669 10604478.5222449 8547859.65213953 15346731.9398955 18405912.4757910 29028798.4640993 35472891.5071294 13505747.2965037 18386469.1387454 23334162.381543 39105650.826912 34631208.7458061 32543523.0897186 25737173.0029136 32980689.6925482 6798814.01173293 4633481.95156542 16340097.800876 8003188.18083186 6532769.18066149 8198675.06355305 24553356.0589282 34549582.3552915 22405545.1064444 12024824.5766618 24984939.4058835 21766101.9084087 21907355.1055117 20766106.2453207 10652514.9055234 17802830.1849838 19538376.4918807 12597419.4103349 7448320.90585552 23293288.9698062 30895958.1848676 22175876.857933 15662239.003613 15027822.5984132 32969961.3356108 17964448.7848106 17207066.9971472 23967934.3936099 28372840.3840731 47163293.9073584 26097476.0900362 19188015.4885987 14546465.5837028 32565732.4614028 18318404.5972600 13800392.1654920 15204337.2737907 13502194.4801610 11141628.0655799 6531743.15402973 11911141.6147649 18221818.2110218 5727117.66147858 6779685.99429272 15345005.9047864 3555323.5098179 7211082.15441819 11890840.6490389 6517496.94283972 3405649.42602105 3209100.55070458 2724343.17078142 5161836.04458274 4487966.18585585 4879910.49581441 20925661.1417874 15668480.5751799 18345258.4436496 13310678.8745825 15192194.8375623 Marked RDA_DrShin02_ID175 RDA_DrShin02_cmb_ID005 I Aspartate NA Aspartate M/z:218 + 232 RI:1506-1518 Aspartate TRUE 4653143.09321556 3983953.14628413 4261423.37636941 4640754.38531192 4715299.77940093 7133673.13387244 3879654.07551179 3860355.03488798 3639064.91511519 4912484.62860558 5187678.87400241 5546692.44253501 5618771.09012127 4751287.62446228 4822883.30841423 5775987.59587282 4992007.02311931 4078852.69675418 5964503.74307238 5812409.42768075 5637865.11591622 3671161.25582491 5932361.80296376 6491554.22416558 10306247.0495934 7137107.62404769 7848202.56476435 9690700.0752875 8045158.19085071 6981732.46221749 3394153.4710448 3698210.97434812 3688321.19145134 3413046.84377023 2980562.68798120 3309170.56132809 5257503.87694413 5568299.06894209 6402313.69874889 5741119.14483815 4738900.0434999 4309760.96459376 4346387.4585135 5173749.05471053 3795114.14743535 3787449.99305397 3385974.09865766 4328949.54190793 4276849.03632947 5220712.52305065 5123104.18566726 5276706.33797305 3881125.66152996 3259074.88135154 2268443.25392908 2469732.29563169 2525543.27590037 3180094.76168585 2637440.75241044 5918148.88754582 4671514.1110259 5905920.92154008 4091828.03506496 5259904.12766992 6625951.26462802 5228332.99879658 7163465.61246875 3767161.45417583 5256450.50950497 4810496.17880221 6064213.121558 9446247.21114974 7339168.46653287 8086421.41068614 7593358.33200465 7270066.39508657 6681005.14025483 5210882.60250132 5663536.88759798 5487073.50557825 4735831.1124509 5474268.49312885 5596753.77283712 8535048.65983241 5897978.59328374 9349198.53587572 10500387.4782074 10956694.1840480 13231858.1791956 11345287.6847389 6664342.46832911 10063431.2423242 7971689.08834189 9355035.5654201 13441982.8144877 12014616.2274061 13100710.1706122 12529045.5428374 9318232.9005009 9242957.7521259 15229492.2198699 15748054.6106488 21602156.5876522 12971567.3114050 18348421.3431369 13782615.6615052 4497524.39867306 3605172.23397307 4457316.94860314 4884085.6283886 4871242.5438785 5137820.83444846 7054461.35178124 4880507.19884976 5288288.03731507 4457605.66158646 4898186.74670823 5981713.62975673 9875192.1532392 12342177.3147563 8567544.28308631 8612273.42920913 11151847.1666979 9823802.57608472 13005887.3037903 12331855.0752418 13782668.0239499 15040256.3976254 12672338.2522684 12662825.1680653 11758244.6296325 10309530.2657383 10239420.7599649 11426891.7945551 10510894.6318740 11864429.5478647 8601619.85145326 9832924.6277542 7877614.47978211 8762609.41336254 6778177.25018412 6605351.99471335 11227496.7069838 10599855.5103382 12043928.4759066 10086448.3182315 10237229.4987450 10280638.8027370 9141304.73474397 7741649.27700541 8900652.38805043 7235875.89983509 7535325.41227877 6143131.5933127 3839653.81035278 2583788.91212306 2925581.69065458 2710291.37280951 2779925.53220150 2326946.34321743 7217564.60950004 7439520.30353258 9920793.23951764 6888742.07335453 7842087.14578699 7043977.47943702 Marked RDA_DrShin02_ID176 RDA_DrShin02_cmb_ID006 I Pyroglutamate NA Pyroglutamate M/z:156 + 258 RI:1520-1534 Pyroglutamate TRUE 20384006.0944779 19123250.0306747 20338606.0746753 18819098.3553902 21623974.3201204 45891459.3768875 18949617.5213770 18327693.8985443 19148072.0160776 21423154.7842387 22199973.5456176 28734085.6740577 26362324.0315188 27741771.3206463 29470383.7202410 29092524.2741882 25403614.8401867 23081961.3802069 28497489.0934672 27546806.4351825 33235438.8347373 19472367.3372180 34119806.8123398 41399745.0844755 55397065.2013115 45085666.199936 43422090.6660697 47641907.9436567 38664571.3971797 45556846.48783 19781402.4745519 18044712.391418 17327073.6487831 16184438.092878 18381307.1263531 21502183.2220996 28685828.8111098 25411473.0046274 31863834.8694819 28677104.3786656 25706074.2427131 22172823.5771947 23454352.049104 43373749.6006571 21607856.269122 21531373.8119009 17093384.3998797 20598019.5606341 25261090.7139443 28459550.7482455 29425985.0012746 26748084.2840559 22407783.5767973 13601939.5690834 9570934.4175929 12377321.8560431 12771801.7474254 29816212.4058966 13880762.3395063 35075781.152198 22842169.4546879 32383717.1611808 23593544.4701762 26219494.8663859 37367639.9642975 24506032.5284299 33433488.0505350 23993169.4462927 30272472.835326 25811362.4312762 34866169.5532814 63213559.9746172 49718105.5102087 55387422.4024068 48293132.8191588 47594371.0661242 45657447.0549787 36075859.0231251 34840512.2523235 36741113.440381 38816640.6526636 33491834.6921203 33201794.9691764 27462790.3986029 21904859.2676201 28728098.2522188 28111818.4160708 29974198.0843509 35882564.3907975 53267066.8862243 24726975.5290182 23397306.9249568 25190752.5675111 29829612.0884094 52446293.9964748 35999288.223879 39207908.0295241 38247286.2611383 30116776.0133078 28716850.7895954 36150581.8957325 42133736.4213499 52777553.5105647 34904374.2495591 46993899.692983 44494057.7953216 13051630.0341785 10645522.6977859 16557879.4740150 12098914.2941050 13942815.6387602 15559724.1077243 20269179.2796621 16263934.4711220 13831354.7014341 16908883.6562011 18622417.1110358 26812782.9186715 40437032.2640813 33771956.16216 24038688.8802159 25734019.8067770 34928422.1751661 32352597.4156093 47472188.9384513 39641289.8035479 41987574.2801868 47837586.7688349 35630223.4844562 34942805.0298119 36872232.6732487 32446567.2681263 36696724.4450517 36316330.0446352 40066233.1840182 42109125.4346491 33814615.2400371 26955088.7047335 25562136.3023495 31200410.5639426 25624213.0006772 20806401.9489885 41769984.8003315 38012040.1666833 55877662.8043404 35664062.0901183 35705839.8132130 34072850.2936203 28668649.9358401 27813723.4215934 33035483.9965594 28631839.3387605 25679992.4519930 25579777.0081496 13447537.5748526 9212830.67020221 9350015.70922138 6953197.92628482 5196085.70191868 7750826.48797567 34513600.5886035 30775292.6321741 36290093.4211859 27695366.9767336 31067439.8080128 29161574.3559255 Marked RDA_DrShin02_ID177 RDA_DrShin02_cmb_ID007 I Glutamate NA Glutamate M/z:230 + 246 RI:1606-1620 Glutamate TRUE 2617379.73844581 2944131.5925658 2642836.6576621 2416391.06883396 2694860.36153984 3861054.01096096 2808427.41450373 2724659.3025604 2367161.33199603 3053629.62149278 3631897.52597062 3371782.0670552 3727500.46427473 3838953.13325723 3472846.70302845 3902369.9128184 4173507.36983415 3290563.28768349 3243370.40798304 3286063.37204659 3249154.29492047 2477314.59586992 3557521.32077349 3620148.32575316 6561515.9746444 5199650.96816681 5225742.29113927 6446522.88975995 6099282.33692566 4346380.9770847 2592517.14610476 2370378.72878712 2833237.68688195 2392226.74431070 2161952.24616072 3356913.13401926 3417908.82517838 3004889.10565816 4355256.87689443 4716360.19799410 4178885.13713483 2948520.56013497 3044688.84641618 2971551.55340535 3284426.82403008 2728233.53786734 2171452.02836849 3380041.04113962 3091879.69844763 3756999.27921578 3547554.61902579 4491811.00811478 2905104.25430303 2096520.15786272 1635785.74023264 1872546.00149285 1700884.43231949 2301564.52963669 2265816.31763938 3428337.99149346 3433396.48711407 3424659.52347051 2603866.57955461 4178599.17944927 4034694.87681211 3157954.52503679 4333748.43324852 1908580.77205703 3286043.20274615 3393129.56653967 3241919.92461521 4773327.63192737 4521785.09633587 4119154.22007532 4494200.99461174 4272291.89604826 4337229.73424741 3798525.49025609 3818533.73757334 3433462.17282651 3481399.70047646 3853521.54411861 3629369.33464582 3751319.54395189 3451163.89156558 3830106.1279939 5348556.82045165 3554172.15546565 4994462.26675443 6192582.76740097 4326616.07537714 4130037.90077841 4062565.53613158 4261187.40897631 8350616.39464618 4615482.07454695 4677122.45906706 5247253.19148247 5389393.49751898 4028077.56442322 4764501.51617346 3741427.94369661 5784795.82944199 4131731.77245695 6088902.4923754 5012928.52668961 1806391.36746145 1623513.73307404 1611134.20937560 1867666.16217411 2092071.94692441 1930470.4405852 2749095.89227843 1429110.2497829 2151713.37932666 3232933.15071901 2836280.3662311 3653034.52599188 4397170.39461266 4616090.24057035 4878978.90288422 5107301.80839223 5662257.72457797 5456698.69919575 6725855.18128707 5122785.27697118 4529149.92075383 6387054.78329695 4955869.68105929 5840373.50108971 4736340.66900418 4705847.91499056 4719804.59056877 5887046.17777479 5604017.72771326 5309462.16238473 3608977.90321531 4664894.5384394 4350149.74925566 3799717.22685421 4028185.52159078 3949103.58718521 4673352.88602652 5058914.75540983 4912714.78343598 4722293.2890921 5303677.02990097 4200473.91373756 4574884.47481869 4266346.68083906 3306076.93783274 3022906.20277309 4297249.47364624 3615390.85460167 1311340.80385637 1454507.39045336 1275226.56881207 1208784.91245047 1299050.32838358 1272678.96399170 3752266.11059748 3769110.64654703 3918098.87306455 3871141.97713736 4128751.84245713 2985491.32704267 Marked RDA_DrShin02_ID178 RDA_DrShin02_cmb_ID008 I Asparagine NA Asparagine M/z:116 + 188 RI:1658-1671 Asparagine TRUE 930794.542919475 661731.56362495 891911.106954644 1044837.08184436 896937.558066878 579087.541963223 574064.097062001 890522.819758888 748377.833362317 1284605.73853078 897020.316129072 1380745.22768689 661367.701698203 1002012.48189551 734965.272276324 936432.521430198 669602.584688407 454091.016045073 957308.509574687 1032409.12579758 857042.377256276 631997.948165807 929468.363917141 1148664.13510569 2398477.38752407 2387373.01665445 2080541.44409314 2556142.93429949 1369363.83458725 1769429.57792843 855744.745897981 521811.247403583 793377.58101844 643112.545389055 457536.001664409 507951.690753956 1166858.51516393 626517.053514548 1471253.07798739 955043.298979364 1084451.76885036 873904.854951613 1288150.00954825 466550.05828533 1008087.72463858 803556.34075556 624347.516301689 926268.920837513 917988.216752367 1074538.58994829 1166597.67348849 1132421.89504024 629409.112681481 1170791.24600352 550035.197927657 761192.540686125 397248.347360438 316640.452256225 883108.431050071 1000432.70594001 967415.110225394 969905.951426376 1202331.8948489 1403922.59369639 691339.547934216 853727.015760995 1568817.51568316 620752.602162632 783811.65650218 949344.00663709 1056449.32017855 964759.163496164 613841.441800427 883733.510804205 856688.313324063 672983.323786649 901240.408621302 868696.619311345 703810.979979001 907411.319778831 1050211.55898238 677708.354691361 605036.502427641 379975.968349144 182402.116279695 479817.035139846 386416.294012974 295530.014380725 505467.502845374 329043.173985515 211910.710714088 387072.426670379 259223.779924947 244023.660933014 379013.312564685 377013.966454011 608882.116158953 363140.277000258 324881.141429673 290958.152659856 795520.501524149 613354.392791897 933643.042467129 546293.125005553 700610.531843239 638333.102420465 376687.609717093 675064.364963335 420866.476712614 656495.861223411 431337.866057313 434411.846858082 275101.705535636 168160.854820841 121492.734352093 145356.062725013 142634.138104033 317273.076199957 425031.281589997 537748.143232719 340052.820161509 349807.897080978 349622.143973428 343168.803612668 304828.519794785 446941.038629319 355153.928883846 1112810.96600594 374480.529616262 410766.688989503 224896.484688294 366491.797070832 269114.720321465 433518.299065529 339539.553750190 397222.644528411 266105.512906235 304677.544384294 311886.28691782 369739.874082012 230539.871002194 280142.83149775 593681.765800533 622166.1291909 509090.293170859 286705.695769042 350491.143182169 258868.074844071 270674.036010093 363943.006197385 312508.910178511 271275.706818815 196681.624258003 197038.884744470 283985.522264710 213806.298942932 321321.26420391 191077.287824837 290944.134344099 99120.1432543592 182278.722007913 263305.93821628 278314.212131687 266628.52595942 236526.526603231 276777.645069537 Marked RDA_DrShin02_ID179 RDA_DrShin02_cmb_ID009 I Glutamine NA Glutamine M/z:156 + 245 RI:1762-1779 Glutamine TRUE 2086819.29036485 2086515.26464612 2509395.93752486 2791076.13807802 2040487.53503215 1580245.44208095 1893424.95927308 2489305.13164291 2171552.93556498 3227521.18963886 3150189.20701120 3777890.58744847 2171009.50691695 3388218.70923802 2123380.01538057 2940709.99454176 1970747.05911895 1642582.44689152 2643037.87353727 2224839.74017193 1936309.71008119 2005236.06202584 2754650.49982101 4106383.04589821 6243141.25933019 6090843.45592082 5787463.3883035 6083743.09534359 2808078.93523786 2809632.33321073 2384700.79492911 1067497.43132104 1614775.87921511 1579781.92288399 836369.784108602 1306342.74572286 2765976.90082871 1953941.09465076 4801208.07857538 2475905.37466654 3367313.56030515 1944419.01663192 2574201.95562824 1208716.73296741 2291954.75882677 1834137.39707529 1607115.67458995 2639332.0739988 2532653.09319356 3768029.12785198 3784133.11622852 3110948.40904494 1800938.73435764 2316937.6049439 1135613.72081199 1789735.44802001 1311259.62197053 951793.363377803 1780819.68090729 2857419.05292456 2361711.33424975 3401346.68399293 2907923.46031103 4221357.51878773 1094509.04422829 1800775.97368299 3515682.52302428 1303868.14362599 2210204.23224629 2680061.20565923 2041268.47707438 963258.37339043 1063615.21213562 1003898.54440523 1694703.82611342 1381819.49446770 2010598.24858227 2293949.39457784 2002891.58841563 1571945.08676316 1547816.02216327 1780075.99027422 1434895.27248368 767576.931277388 568846.145906335 1066559.56850671 1181255.03542685 1065628.53505116 1040071.16152735 685719.500862215 628021.846484462 1254780.41017377 794945.112728222 512430.821980335 771530.404355134 741431.955597061 1602778.02061125 1176209.59329787 1187891.9408075 1064860.94858468 3401860.36887792 1868506.68091477 1656033.45142691 2513603.98928837 1774868.50999488 1982690.71997832 915955.57657984 2285671.09401240 1803157.93371457 2530432.13790097 1877384.09507456 1781229.88004981 2274051.14091334 941938.379290615 1162220.42431161 993656.20644177 794873.191862366 1295255.73271036 868975.15700945 1419379.97004027 2113590.68539605 1327983.12755114 1394513.73900759 1244376.85344158 665259.133225071 1092213.29692179 1030759.28550547 1607808.64044806 1134817.62040057 1672843.70677063 722474.949594663 1037091.66251940 741186.626780982 1160795.91068548 1372402.26184301 1361734.25930012 2215121.88816627 1783412.35692089 1633100.40546115 1321349.32278219 1054258.54403859 1914299.5047025 938217.580315381 1056550.85072203 827426.70219001 554687.794039628 677011.752388697 425034.720617994 557092.979284111 1135700.79485995 470208.663710259 473362.118895142 547446.210472436 524986.721426806 418462.577681506 423883.149918928 643003.596760301 521565.522247159 530308.597402717 287990.549862923 504312.506844765 581557.414971047 798606.853340733 876330.836502443 676699.743730325 520209.447691462 Marked RDA_DrShin02_ID180 RDA_DrShin02_cmb_ID010 I Glucose1 NA Glucose1 M/z:229 + 319 RI:1882-1898 Glucose1 TRUE 16701011.9747512 15817432.9444716 23800760.1895605 26719619.6606518 16675568.5411071 48221272.7256474 22836772.703246 31556596.3671540 34526885.0040997 28542330.6310949 21970613.4592584 33811476.9003068 20880952.6943563 21533467.6962570 22350910.8609565 34570740.6195125 22124682.0823939 23928698.0206238 29868063.8048962 22264353.3493662 17527983.3454596 27749961.3362395 24755061.8714561 29841763.4267129 25898288.534652 36254801.6251882 28352480.5162265 29195508.6947088 22460818.8416303 35249997.5851313 30532802.9933070 18268269.3877251 19819379.1290468 36025466.5362181 15445598.2260681 20270675.2348569 25354437.7353133 31303285.4454395 36462607.0016462 25140178.3881913 23609403.0694818 20246697.6646010 20936915.5925201 38814122.9316359 16323704.2627795 16350657.1295907 22342311.3727233 28870795.5421511 29294876.3787945 29378970.8891114 24714694.4757291 22056678.7367166 23154153.5451442 24934685.2014875 25021329.7211576 15712036.1090140 22502179.4732511 21162474.1050674 17363634.6606079 27268740.3258036 18866936.3726453 41513137.2860983 36925238.4960798 31358372.3111198 22868694.7509145 23846695.5021255 24543283.0410261 25668563.8271606 24114024.5710504 30598448.0063206 20914730.635655 22688743.0863428 22647675.6759926 25270628.1528787 22251668.8181460 30670194.5519257 28917883.3746489 28920987.3449732 21233107.2460905 24129849.3871868 20543710.6120750 24905927.7944226 20081718.1042737 1530631.91558090 3635049.75060627 2845968.6699137 3323302.6073069 1692729.60770240 1778051.63366723 4285390.96985675 2910231.12736222 2976440.64314876 2790320.12105571 3378488.48477891 2680173.73436005 4999720.73027136 4719242.37451026 7697938.75418996 7861288.12242005 2498714.93679411 7759147.33025882 7041114.54256452 5332339.07229233 7454141.33700904 6874302.51860059 5945733.38424012 1977560.55356937 1687017.95103192 3521192.03464114 2382952.32702429 4358439.35723772 3652530.75747581 19310544.3829726 2990745.39262955 3337016.73187803 5422419.31969502 2559141.5363219 5158568.61254301 5517828.49594274 3938323.41042623 11707366.8798342 9570592.65652512 8125959.60065323 7841675.10058655 4057900.45795725 15090259.3684324 5049582.01084677 13527867.3432515 8944422.48468664 5283427.49123073 7248159.06704583 7019321.83402897 5318091.21376784 7474101.64720731 13907869.2616482 11782897.5137879 13383556.6419840 10104506.7330536 6018996.20287845 5772064.55989506 18649358.2483390 15995408.8861917 4987822.81943107 6206039.5445697 5731354.44225343 8847614.07166592 9780516.08505562 2061239.04382687 4605400.65471185 8173945.53106943 3156852.72279726 2013269.98757079 7550405.48470432 3654524.66506617 2724273.38319301 2048263.68809841 2124157.89403479 2829479.47693429 2014005.1802726 2127895.64473303 1987872.99446344 3981830.25469134 4285684.88035069 6076614.35942823 5207037.23105641 4222948.83682057 Marked RDA_DrShin02_ID181 RDA_DrShin02_cmb_ID011 I Lysine NA Lysine M/z:156 + 317 RI:1916-1930 Lysine TRUE 545352.346777956 596220.797887265 492789.643092777 656353.117888856 743820.911305815 492924.654660593 512456.447233272 546951.684012767 525067.455438858 591877.598855192 816008.365936583 604152.695971782 697230.636469374 749837.796681752 616103.371709185 646477.652663804 534983.896389915 470559.45330955 666049.141787223 670046.91346381 613917.3278941 410567.89429747 727895.825903183 587295.183989083 911451.026876646 755365.240216597 712975.124959793 1008634.07341390 661063.415379937 947399.260444516 539790.15425482 558548.446226375 453832.203914603 384239.658438153 455812.829178745 363364.798973888 708252.844495383 519609.676740027 702815.350314239 678286.485663492 861421.67919446 891170.808250037 540812.905047265 317382.65849911 630148.420961386 605990.631872244 418466.847584221 604012.680171979 530417.290382265 623881.534465869 513332.552556869 697870.333712025 514331.550044595 497830.64747391 341516.632860647 356406.252706214 228954.740160001 250927.613115899 425878.908607103 689027.70040407 668464.437158362 558724.125438281 510930.765572509 707338.426305268 712226.826668389 640925.552744867 656128.482514746 379959.18512005 439044.713431429 630335.206182632 598912.941395184 894136.195690068 673268.941246897 849798.615775297 725401.816181874 489989.251477369 594708.006326307 528034.923840534 499269.28981508 513418.034936438 929887.892524587 558600.107529391 593736.295216316 177922.479224232 157615.288411336 165314.149511059 238717.081619440 185783.908530602 227865.015927979 192588.668268556 225060.348662489 204842.904391713 191583.208778264 179916.214730862 240724.743034959 235382.78894414 276734.191741672 220433.289452062 176541.570887716 229425.226475541 385491.148277634 325204.522632229 303526.274335295 252519.753500796 386290.460120821 332085.659852814 190612.813846517 201761.768253024 252921.825210860 280829.625668715 220835.964795667 314913.16198953 224385.12332696 325785.309999744 179878.74206089 175230.496039346 167511.311030737 152703.438868901 176915.398677804 213316.478192806 240200.465951223 206629.115858282 178044.473403568 214720.625035497 257683.678720220 205104.085412082 211727.070171576 242430.337707708 199369.706661195 241182.645427781 151195.186915148 201858.457152641 164541.961783743 210100.506265605 221643.814353925 242825.109354989 220672.677343843 268008.953032657 215487.856389904 179035.974930349 245256.27781581 240118.823763749 306675.821917491 298591.16264965 274638.263911497 228053.558855235 233102.60081794 145113.133293891 184068.022084896 208396.057132895 189701.259325842 173499.503474685 158284.378557748 180046.487202356 141238.923137322 101072.038289230 135689.878913081 101087.026998690 254865.532945218 75770.1565027829 168937.902757254 193463.964884383 174691.837844313 167774.22045141 186073.448597606 183691.430762871 Marked RDA_DrShin02_ID182 RDA_DrShin02_cmb_ID012 I trans-Sinapate NA trans-Sinapate M/z:338 + 368 RI:2245-2265 trans-Sinapate TRUE 171880.457022222 313103.726237411 80758.2314323217 54007.9284613341 256653.238045474 456677.596413065 151363.508382122 224760.830807923 450338.766395296 510382.914664252 519949.578903906 170210.919913238 419530.299206829 193580.937552911 313287.002005123 474206.211357447 268918.999464011 338990.773269146 51503.2757085493 265351.296206522 241251.888383371 128755.770846819 206575.779829044 615566.793595698 414386.186177419 452957.878719698 534293.870900969 552592.324954772 460945.878504937 122664.276157187 271893.757259885 342153.597701789 290969.754975392 49391.2335415457 172895.900117989 481795.415649186 251918.928907569 354368.850120430 247656.618636787 389654.81389298 261408.758928687 324584.448810284 319478.743576149 140946.484597170 124781.162241446 181932.947485817 162964.298511975 91324.2592380013 510953.769004490 135965.832721089 542022.702570831 443235.692122197 228770.911527080 235456.008928589 100570.552615616 270153.797140741 290068.889435491 679463.293896099 217654.509570405 290000.064397172 423724.320494285 144625.560606505 80622.3899219653 263937.391262831 329712.342157278 285790.442282123 409132.912802804 187908.214028742 109237.745103158 369040.100023456 400919.457613569 593953.330319106 482790.559776812 565687.777423449 395433.322093073 70589.5652748447 739095.647903463 517541.271496086 120182.135112568 176422.991696011 137604.444579424 459432.73340044 402544.260990897 503026.565859063 675464.45853104 559255.208516569 891302.871138558 712703.048451678 1021832.26434089 725011.851013368 652506.915714444 830807.122592163 585009.720513877 751697.306620799 388268.931456851 851083.023755843 620716.526458224 979496.141192287 547969.443605635 569216.174603333 738091.226887364 598410.188983728 935257.949243492 749873.622084826 1327607.97552805 1111782.78492574 433698.007823459 426565.762391226 601630.411402947 380970.532156906 427936.513251537 554449.322873016 730988.518913046 553979.101844333 761582.301320415 393978.400982195 821691.664954024 434439.760130593 1008684.98603769 728316.217287039 662005.251142954 1093018.75509916 821262.968227332 865083.14877668 1017950.91157618 844724.607644805 669411.361009297 1019633.68380289 608270.619876926 854961.92950455 509235.567946256 858896.905392796 705170.891659447 678311.237501406 831306.775081599 890232.416782352 655305.552642033 804595.325233533 762272.27620852 789161.341746986 941280.413121862 758506.550081422 535394.525286203 665932.427075591 858388.591916348 1060792.29626398 843239.335501425 376917.590558527 774769.284690193 432224.072202160 497989.887232156 343041.547527688 974156.612497134 658458.727114387 261225.144054455 211063.680379482 333328.277586801 290044.041315968 308974.089443041 253163.215820036 952611.252839815 658640.172128496 494894.685266816 829019.533885892 955330.360133753 538842.160208668 Marked RDA_DrShin02_ID183 RDA_DrShin02_cmb_ID013 I Sucrose NA Sucrose M/z:437 + 451 RI:2612-2643 Sucrose TRUE 5233908.76474756 5600869.7060218 6908383.87030671 6968881.66447204 5779139.53261322 10037175.6595769 9389413.7883944 8207937.13232142 13385734.6524279 7863556.30541575 6050390.38376682 8911318.59357576 5829666.73307601 8516159.98442789 6277186.37625005 9873729.70583315 6025979.64714049 7597538.61583531 8334837.83262652 8839284.96711435 7792246.4693083 11875548.0882157 8049929.84554014 9822489.13963462 9480561.36727344 14408003.9392104 11724594.4370468 9115501.82559042 8382204.08153582 12986313.0376131 10141932.8820596 7162978.93193501 6333374.23757478 11108010.0052124 7290697.74234329 6687973.59088313 8201939.95767863 8136547.67143207 11068529.5669302 6567887.94262941 7327263.26670544 7376774.44461851 6731523.86848278 9775272.66460904 5983191.10565577 7404289.35129251 7596401.01102974 8141739.75448491 11138368.5352672 8978362.57661841 9419250.37324225 6844987.61317466 8645241.6296441 7657426.20560025 7752381.56858015 5446284.74783116 10925859.3247428 7098968.5874097 4762412.92297832 11092406.8333541 6820462.40661213 11528881.6417310 9619825.82237726 8049062.93967402 8556815.64967706 9417792.77353634 8722924.49844592 11620340.9221538 8925649.16091385 10559530.6814330 9459204.52870333 9346078.73838289 9011816.35997152 12930886.6143021 9067754.89533462 11227037.7883071 11767936.5285235 13927973.4539341 9746795.93009637 12972702.5439269 8996291.72957316 11180563.2270931 8173770.32148974 539968.925686372 696690.614863623 655124.576838787 737172.839408282 462786.677486444 458482.797074556 577570.447614898 610259.912884045 395833.160194652 572162.6839917 457415.494715279 693231.335163911 1069104.80757922 1163109.38223161 1031588.95351409 971972.344235266 828569.238007945 883540.143536633 1915342.71647346 865830.356621147 1369388.49116471 1690138.2297351 1832380.44790449 649029.324713872 575801.14153228 662977.342183598 521904.709402473 900984.397816973 789893.261546423 1737395.37837560 710834.190674332 595466.190336138 920678.775929036 649749.634956428 1210536.61622285 961011.629596088 539924.599752972 1590584.00586067 1096914.62489482 806215.186232972 1323885.92219111 675277.652025192 1887970.67543358 859711.581305754 1884329.88067707 1272142.14819104 796067.186068727 601042.989787727 1026975.45772380 570976.334373235 897614.748826759 1766456.95052353 1086300.44614750 1744482.31486244 1560851.22957966 1599840.1824368 1012891.45195246 2735913.32422802 1124009.12974358 1665148.20180516 1344256.36629565 1221864.40688619 1449434.52479079 934176.800186896 584838.828439077 1007083.87042215 1252943.50313411 1463776.78832684 610206.409501566 2412806.86651531 1063947.09249157 936595.819284697 513691.268191722 2281803.41739744 2473351.91883545 755655.139385304 344239.44566603 1026965.51321365 1134417.37289433 1112714.79074685 964574.610062601 1486363.86901524 1258828.63745975 Marked RDA_DrShin02_ID184 RDA_DrShin02_cmb_ID014 I Glycerol NA Glycerol M/z:205 + 293 RI:1255-1272 Glycerol TRUE 576252.85636725 567205.932324193 428049.438218041 506568.441906644 623659.643838582 767121.160825977 575155.271598546 519249.571546047 522651.554352133 490005.15448322 711824.590908723 610093.69818471 640750.353540034 766265.036512056 685735.517308919 597584.82116147 688160.152685234 482139.433233444 620659.619146417 653618.970634002 677205.704443856 435171.562897516 575612.481799713 776347.994711212 928769.600130834 697907.945089477 642780.711974711 774505.933664574 711815.897488138 745789.06003948 540092.086787176 587095.216001489 448819.805321664 397126.80811869 555143.448079296 464367.093105738 778809.337670516 527661.478958135 611270.539200849 681076.65250973 704031.90732646 646964.911912742 487825.631852354 543513.383850589 549997.385505318 566075.723639518 376818.189476344 487336.974469638 431310.530623426 552609.795207488 552156.362967069 610027.836441522 546949.565522229 410954.067504581 324352.361563176 371112.059341891 351800.299221509 503316.383096775 456510.129475197 532157.802623829 617950.239353166 557258.447525442 456203.679004423 606087.545090148 787960.398078091 685561.470180022 757381.058048892 487075.699009232 537747.524038866 663620.902415612 708199.593898995 938176.391539028 941317.461768314 1053129.03734486 809651.967128974 607396.864241391 826516.023019428 671805.454977462 672012.017759616 709949.038383213 942056.03711411 772183.148768878 849205.090011709 738618.81604646 392883.769228884 733110.928927677 394270.535231821 457201.608235063 737202.015398375 897831.848754 698704.228124378 533845.058917072 573925.957926813 806461.492965877 853186.640017989 762380.838496409 618141.818525607 597225.193289254 731430.275984864 717021.457711948 494602.028338826 720805.37218056 987588.420721024 741522.343677544 792543.571814442 822002.24771013 373916.563930664 336400.592923338 349627.066403566 323379.332811903 327540.520932944 412147.545789271 636878.551178308 365650.790603557 456132.790758571 288470.255747110 484519.180246664 514439.124737599 894635.816356278 649147.098197529 426540.338044408 394238.399885916 1128677.42990127 876030.088232882 1441510.04705087 1244291.72206058 1228860.59695162 1088696.84224070 975845.25111183 901817.853680479 1008563.51312661 826279.204331339 812117.698373633 1033961.95248823 877375.295995888 798598.452183431 708135.937616577 619861.989487762 764390.620719408 670501.044342774 819664.892575811 629400.141933373 817548.742750398 763615.318898298 722676.390880209 551347.847783799 682454.184344328 925893.549266491 910434.012607205 459623.034630325 651371.179870593 470791.364716502 412554.425334319 367061.428712790 404761.809967139 242364.239454184 502827.649048456 332273.691053987 375423.134703995 286047.882214109 895576.722518655 446328.553583977 987788.846602637 586252.327236462 729396.81846435 668389.307933644 Marked RDA_DrShin02_ID185 RDA_DrShin02_cmb_ID015 I Hexadecanoate NA Hexadecanoate M/z:313 + 328 RI:2042-2066 Hexadecanoate TRUE 733935.809270666 903520.411532087 938263.734612996 741499.107710066 910881.649399507 1784218.15305787 1179800.12065274 876394.599770286 878114.024854996 1007617.3466861 980365.08850359 764599.424885421 1092386.32047213 1080767.34123196 1070759.14137552 1015673.61507867 1063467.49328530 930830.125535536 794288.20683918 835893.639380421 908583.559248126 845017.97339666 1009395.99532524 946581.2463488 987472.611793426 1124556.52354287 1176715.15534172 897667.871847278 1379885.60853800 1061269.59128463 928843.145027914 944237.965578749 797291.750168198 699667.821736831 839538.213083493 886152.41354819 970431.672391086 976715.354721499 1026984.60402900 1037585.60020948 1183997.26518604 996232.64483507 817859.159052562 1520500.57986919 892663.73509881 861386.882990495 751677.435442916 943098.994305333 1060842.56138153 893215.996248288 925072.403069707 912091.285344158 1518510.13640144 673363.297229357 575243.536362127 635132.022956285 626734.407780031 1443556.85836755 818608.938947437 833448.650247725 884052.023495878 1164085.62945776 799733.826509392 852589.96965355 1020409.75116975 966365.68347630 1109682.81312173 865828.469646378 885943.87138931 972071.554368777 910425.681169154 1545055.19230373 1520328.66553206 1749561.92652674 1169907.92900832 974082.071519125 1065118.60813510 1059179.67694855 1053007.44367715 1494303.93565216 1274327.54582358 995832.618325706 1187445.85494774 796827.22864134 754474.599015913 731302.158872625 800023.011364077 711201.024422057 923956.22951562 1814412.35507247 855051.359776773 792649.081123563 878985.77763556 1013885.00113151 1556686.14318201 1041509.68220348 1277321.88498123 890532.503017839 990988.933136971 1024879.85066624 865673.011315824 845071.47933385 991827.82493787 858417.921350635 1044510.26696738 858516.677696495 435527.787066472 319763.533474064 476721.480357253 372253.755305683 400404.168068963 451499.973181953 681413.252801139 686525.61474302 710968.37053328 690724.948124023 685617.057283744 700991.354851681 806916.229448966 818641.01579816 787585.926630826 798737.394675036 778887.248371524 860390.404306135 1033781.08382665 963734.532323291 944615.167347384 871484.684458717 901907.971487223 1127323.38192875 1076649.54885182 980219.86319438 1096730.80264246 975772.504993671 1003998.74650393 1004842.78811372 737343.110619555 806134.97457449 926478.258559965 776032.570053414 856630.125403958 734291.113885175 938854.992562146 905102.86769254 1012820.61285680 827393.825098334 1166970.82294501 1214787.53077545 842362.823176316 823031.085271878 978431.10372287 775995.501257147 737019.926868275 843711.232862379 532207.772701768 475405.855604065 460885.181705511 403465.367281022 325972.107793913 457634.503951307 943569.94760410 1047864.13374698 825002.879970687 721031.464123447 870210.016164227 817597.949885652 Marked_IS RDA_DrShin02_ID198 RDA_DrShin02_cmb_ID028 I Putrescine NA Putrescine M/z:214 + 361 + 376 RI:1742-1755 Putrescine TRUE 28174.6611027448 28407.666594887 31939.3473431642 28180.0199428230 30563.4859085436 23178.4097042739 25559.3607410715 31657.2503761856 26153.8642134584 28663.8454575099 34379.2223883283 29589.7091967554 31571.9088352367 35704.1774064758 31364.7633082902 23918.5690473999 22214.8689730483 22198.3255466224 31752.2438263952 28116.9955367805 28209.7998410175 21178.4830786969 29005.4235964127 41322.6160785354 43287.5771105752 43501.6745161383 35874.1843212537 39438.1974100093 28739.4462816429 41213.0598481780 21276.3812954346 21466.9908126133 17776.5307511546 15132.4293026849 17194.6935379422 15888.7142007460 29288.9955949798 19407.2601798954 32747.1844304887 43065.0203182508 55289.9953719454 49833.2155680223 43662.2246097775 23718.1566523138 40114.7632432216 37452.4629637849 31076.2397206146 35755.0519586832 28990.2615396584 39156.7018880607 38031.8117004383 47009.0771245129 33821.8947608763 28040.5063860868 21894.0999820037 26142.895264853 17759.6305115515 16715.3399086084 29091.483130461 37531.2814913143 34923.5140637667 37828.1364827108 29653.2673135045 36479.1375849354 39154.835223087 27586.8082263997 39478.1384082055 25589.2325480456 26196.5750984746 27482.0620181304 27606.0548828171 46431.0192661735 37265.578947976 41276.7124313372 31612.8337423428 29712.4429069416 30175.0195303584 27271.3872826609 21699.0956500477 31552.7430723443 40212.7247878113 23487.5427453376 28660.9990965590 37749.3138516455 53219.2205246658 51577.222407948 74763.4979988716 56711.7901131485 59451.4438819589 47504.8557157203 53127.9780842526 66416.3570313081 69154.4091605565 47847.8877397162 49012.6936028103 78053.8483949807 80686.7499328712 93087.6658330191 144139.959570414 109555.760301117 162249.111581450 108785.988816801 107441.012073057 133102.765475798 103130.528217542 87613.1060935193 72106.2463630503 69703.9930322006 76098.6422764901 79795.5514285014 80998.8651989841 76870.414036563 78090.2164817017 51373.8087969589 55096.4813242629 96851.8583750455 44316.7741035269 64388.766057906 49113.8914715619 55710.9176058093 90205.5723689669 89465.3124335675 46524.6255896053 53873.8216841243 42072.4390031723 53194.3452860618 32504.8876936384 51597.7770924188 35685.1258280887 45247.4657350104 28906.829704481 41148.4127289917 39227.3372878365 49874.2885939437 53961.006747146 54683.4667837191 39389.2868795101 66151.0744386274 72145.2377148459 65637.9093494319 70649.0316871203 146683.419554014 71907.2073446283 87207.3636711002 76651.6783459437 99037.8794839598 96045.9717530786 58471.2878614554 63064.9433491134 84822.6453240104 53999.7963691206 42202.0172947089 68388.2791608829 60556.49374028 38930.8137303877 34797.5877165069 38190.9191519654 53399.2238260529 99304.7348545632 16265.7593376529 25073.0882670781 31157.0050862207 28724.4476173870 34704.3200462473 32157.3967414163 26031.4500457831 Marked_IS RDA_DrShin02_ID201 RDA_DrShin02_cmb_ID031 I Fructose-6-phosphate_mz459_315 NA Fructose-6-phosphate_mz459_315 M/z:315 + 459 RI:2290-2307 Fructose-6-phosphate_mz459_315 TRUE 88570.1621795292 69000.9257889908 71445.4810363352 70957.4712262991 75363.9832884224 44626.6838515714 74415.2701264504 62035.2785244973 64779.4288062337 60690.9153155798 86850.64470044 82088.5824804077 81156.3368411942 103817.065058382 85386.1680686734 78444.4695849615 99761.8669568717 58653.2897707654 83033.63838899 81011.8362061562 124972.687101563 67044.5224210157 109904.375185784 109095.376987157 204972.996591077 126083.993587567 123451.079104259 120818.191467127 139399.910180989 130741.205357611 57232.093365106 67485.8405445918 59123.6725036035 64111.9396804807 68085.807030219 58839.1074975845 106236.148017148 67756.2383163777 107240.139107257 95411.0329869004 104947.770368115 88103.0911906342 86402.4927673412 31501.2673985047 86508.4519252903 94669.195474214 51672.5287816983 71557.8400611828 65920.1976834532 90775.2495253119 81978.6176327433 84996.182572044 77252.0157090634 62863.5033653286 53630.9962533417 61237.7992658694 54252.099187934 23841.0706749092 58578.9839654168 87290.9544936626 96984.1858093869 83057.2431933907 64656.6584434915 99432.7381662988 117575.578525468 96617.5477342345 109599.784543164 57174.9976843829 80161.0928156654 81118.187644314 107186.734024058 197493.17091426 140696.949293612 160623.145844089 131009.143881478 93550.1863610568 95101.1396146438 87575.867581036 86346.0213591165 85796.6730917579 122645.159536631 70503.2437238549 95904.3951385215 29728.8051936148 21752.1165862805 34574.8026334079 26842.3440851221 25254.123297552 35933.6000771569 24417.1489758774 22998.5717812024 25014.6134110554 22134.5993169083 24914.5824126404 29185.2796934527 29855.5554762649 30030.985220893 27592.4728760607 36985.5494021204 18993.7931814636 47118.6041255358 35937.7188890851 37533.1531808311 52220.5403457006 41315.7559277155 37974.4310685017 26106.2881508782 55011.6998684568 22372.305757619 28492.5342961995 36274.4022690663 34647.4708710551 31722.8526848907 16682.2680023064 12090.1804041984 14568.8120065507 16639.9956543700 23064.2443757333 28303.6174878448 33754.0478159227 37754.4394445213 21704.0579265107 37796.1141589695 46007.7518004742 45364.1876695732 75291.5523685481 51021.583765325 57725.7288454506 29663.3414733821 40362.7135145085 41961.0652156716 36515.163063134 34017.0007382454 46714.5142612951 52180.4032315781 34189.6220174475 32572.6354853882 33407.3279752862 29456.6840806296 25690.3184043446 32328.8013130471 42274.8984383621 38567.4722976195 45264.6158074483 41256.9042345654 29482.5751973249 30919.1003326176 25909.9839556249 36524.6057273076 35949.3469699012 28518.3303945744 19751.8756433966 27803.6452507309 20676.7580684975 29700.9562882154 18570.5669725289 31857.2712421712 24234.6117765403 34079.8471765424 15738.5199358219 18634.8794429667 27499.8489540328 38721.9528905981 23321.6182849195 27943.0783986645 28031.0559855103 Marked_IS RDA_DrShin02_ID202 RDA_DrShin02_cmb_ID032 I Lysine_mz156_317 NA Lysine_mz156_317 M/z:156 + 317 RI:1916-1930 Lysine_mz156_317 TRUE 545094.897833046 595823.680954632 492811.243805829 656280.624661224 743379.360811578 493482.996998282 512237.285738968 545485.256167025 525186.76222501 591124.985580209 815658.318942873 604363.638741872 697139.002315652 749424.475637795 615966.10802351 646798.357090238 533750.474584606 470574.776052972 666122.916134328 669726.412094285 613538.637229782 410611.83508247 727768.034585132 587269.498287825 910705.773300954 755492.828769843 712436.002701599 1008602.79594838 660908.495045834 946787.62834251 536962.275788065 558254.565722843 453627.838298137 384508.384606374 455497.588695769 363284.972100681 708141.930304037 519684.304852404 698562.623255222 677972.744089059 860782.67136081 890245.351372418 540568.810972396 317847.21497574 629549.172566544 605477.263715736 418590.821801173 604002.330024985 527874.084483456 623909.400476507 510239.008430239 697543.064561989 514233.984126736 494500.453494041 341490.565219122 354793.384127067 228980.044798933 251020.821731643 422917.353136552 688929.320879993 667937.117774202 558875.848074155 511139.606321564 705526.088900082 711718.455780142 638938.365602906 652672.43261502 380020.508623549 438474.173402874 628636.150993314 598702.076641688 893498.762333824 673022.204682398 849347.958264417 725273.589886124 487678.452394949 594487.428003688 525901.039117493 499135.24892164 513328.061108817 929231.462826064 558401.34097072 593585.651340752 177749.348212984 157002.116984063 164060.105807947 238280.809256511 185831.414153518 227901.459605501 192476.972559578 224875.457919289 204723.702178804 190750.644209511 179842.294308583 240862.876855583 235264.675013336 276545.819016909 220368.447348045 176374.984330256 228693.655554019 385372.775545069 325059.745099267 301718.694737652 252332.982699453 385410.315983 332054.237173048 190283.111132824 201045.947237860 252685.77147776 280316.183043533 220658.101542149 313904.75002774 224302.443796835 325844.325609060 179904.863367977 175113.149351594 166926.449455836 152569.048464884 176940.754960791 213312.4316708 240016.167596790 206506.636655929 177196.315047260 214707.727698532 257775.556892373 203897.387547703 211631.599323574 242362.762758965 199267.366810386 240939.747899629 151153.216623553 201787.487240735 163251.960365500 209788.770432567 221568.724515167 242773.450346750 219092.151844521 267911.984698216 214732.148939718 179052.804222649 245263.701277289 237871.879948972 306561.721096632 298559.742869592 273527.829653238 227384.466273034 233075.620415059 145058.942857572 183901.752703217 208238.51372298 189612.125323191 173376.344982719 158271.328776370 180150.176578807 141024.940018264 100926.670651764 135569.579095239 100852.024378629 254191.221533123 75651.8438069323 168966.524357108 193272.172470933 174625.731219155 167435.701680589 186138.880255491 183540.828867056 Marked_IS RDA_DrShin02_ID203 RDA_DrShin02_cmb_ID033 I Histidine_mz154_254_356 NA Histidine_mz154_254_356 M/z:154 + 254 + 356 RI:1916-1935 Histidine_mz154_254_356 TRUE 86354.9901958715 80606.853763203 71710.0401539959 90115.740156345 87177.8119582924 44625.6578556592 73227.6098359431 81380.1634043903 82439.5993660067 89766.1445036308 111959.005408956 99934.6567572523 82822.6618691207 108286.542458789 59651.8563380243 85018.1342778892 63315.9461035844 50077.2903315092 79737.0184619335 72288.8034257633 90200.8529154666 55019.1440170206 93841.8241027309 87388.667779884 137424.791946355 108948.999034664 99486.9645347788 139504.131341911 80220.0032857364 110107.685199249 78929.6281448356 63920.3722479061 70195.3575910205 62848.2850525242 58077.9531979612 54364.951647282 102556.839442755 65487.4972394154 96127.1212642697 82241.0685419688 124888.173224375 122130.037209548 86605.8863699443 33617.3953525661 103356.404716051 101846.145890031 64460.3061857223 92078.1723540643 78404.4378426547 94011.1325307459 79724.9121483796 98611.2079799236 65492.3121961242 88122.3603256757 62607.7747055591 66985.6009179631 40062.2132438406 36961.9646655143 75367.3418741704 92983.9372634679 92005.0355815794 61825.3127535747 65030.4566886547 114169.727278379 85433.428938572 86401.2337426972 110768.255163782 53810.8494052674 61852.7689945389 95581.9188069755 83134.871675698 108717.739527429 89257.617410567 107274.809861482 93366.6391245764 56648.9557353575 63297.5475416777 79267.1742020745 69502.4247243266 77100.269463527 130095.863144875 72414.6003873298 73485.9594592944 40126.8373922093 33509.5009431127 44692.939431627 42657.9952992009 34995.0682235965 40722.7384749010 41698.5134218471 48103.617762051 38846.6906045283 43677.5654868495 37393.0642980963 37585.8334304411 47808.2599611661 45989.4044579647 40581.8549205148 47197.8247320241 46838.5001041612 58058.588440242 49369.1589659425 47001.2312875231 47337.2134399523 66674.1950964706 52565.4678768297 42485.9835822641 74833.3588417448 64647.4448777918 55498.7452180101 53148.3594624529 67206.7926541328 43464.9108287928 44891.6093136239 26874.0715070722 34696.8592719044 30646.7902775607 32508.6370942750 39997.2940202866 54131.0314816393 59878.0775469188 50281.0933406962 50613.863838095 53805.9422594598 53281.062516973 50186.8304876417 40634.3317465942 42805.2137274409 40951.3337250787 59331.7621047564 33306.0317938704 41312.0171402441 37607.4089665587 42662.0278199899 45117.3275400184 48330.9848139417 43924.2524081208 48262.3168159696 46886.6072905274 38834.4379670265 43545.3971612072 57647.5517950229 59157.8251280424 56851.7855058395 53778.9958200513 36738.0244068981 41557.1347029485 34173.4472240719 39600.7009399756 44225.7796254423 41241.6878987261 33963.0277919393 28510.1879408093 31675.4178692772 36718.9439272900 25982.6388733611 33258.8939053001 29480.7038222584 61956.1018562014 23663.5891865489 35731.6040328235 39869.8703936264 42038.8879507823 35411.8702885770 48629.1148954038 43973.3526093663