Feature blank1 poola1 poolb1 qc1 blank2 b170 a308 b400 a448 b443 a355 b371 a373 b459 a334 b332 a357 poolb2 poola2 qc2 blank3 b322 b262 b224 b161 a325 a351 b391 a326 a388 a244 b385 a320 poola3 poolb3 qc3 blank4 Factors Genotype:Blank Genotype:May Pool Genotype:MAL Pool Genotype:Pool Genotype:Blank Genotype:MAL Genotype:May Genotype:MAL Genotype:May Genotype:MAL Genotype:May Genotype:MAL Genotype:May Genotype:MAL Genotype:May Genotype:MAL Genotype:May Genotype:MAL Pool Genotype:May Pool Genotype:Pool Genotype:Blank Genotype:MAL Genotype:MAL Genotype:MAL Genotype:MAL Genotype:May Genotype:May Genotype:MAL Genotype:May Genotype:May Genotype:May Genotype:MAL Genotype:May Genotype:May Pool Genotype:MAL Pool Genotype:Pool Genotype:Blank 53.0184_0.79 709 145737.8 126016.6 140380 255 135231.3 124829.8 130975.4 113195.2 134171.5 124175.4 108028.8 143241.9 121041.9 162039.1 115542.8 128570.6 133837.4 142625.8 122548.7 177 128765 130281.2 144017.3 137239.7 143790.5 147443.7 111061.3 131363.3 143650.8 141580.5 110042.9 133118.9 151678.2 134661.5 128486.8 330 54.0083_1.06 2226 431489.7 480648.1 420400 915591.8 431372.7 533699.9 581131.6 492024.5 516869.4 522456.1 473193.4 397843.8 503784.9 520686.2 559127.3 533361.1 418253.9 549367.8 567824.4 9741 509403.1 514675.9 414341 570332.4 519234.8 473854.1 463171.8 563261.6 528479.3 567060.3 474832.8 533069.3 566242.1 431776.2 575257.9 783 54.0086_0.05 427812.9 148260.7 218333.8 192242.2 277635.2 134150.8 152530.8 156501.1 299876.8 142647.5 223030 228929.6 289181.9 330342.5 235982.4 169272.6 182475.6 160971.8 259645 169356.3 205418.2 310733.5 200327.9 286849.9 307261 125371.7 153953.7 261999.8 221336.8 252335.8 150190.6 266613 335879.3 318344.8 311024.7 416440.2 242242 54.0086_12.46 1217963 1091628 1086273 1180005 757 1213741 1113346 1128009 1088079 1227325 1278094 1192788 1432511 1207279 1122239 1138585 976401.5 858069.5 1654091 1239224 1009545 1222546 1195282 1839507 1203930 1426905 1289901 1152916 936392.8 1489284 940955.7 1245715 1162522 890885.9 1302026 1263248 1642189 54.4969_0.79 99 22029.85 21803.27 22360.6 115 23665 20861.45 24841.51 21622.53 22864.67 24133.45 21179.57 26414.69 21743.31 25568.37 22299.37 23990.06 26595.78 24288.4 22261.22 112 25577.35 23149.35 25749.13 24668.81 25451.07 23339.9 26003.62 23500.72 26236.69 26716.85 24531.61 27291.5 26500.14 27693.08 25371.44 77 55.0537_1.3 35 54640.5 78923.06 82422.2 0 63103.63 48017.24 63829.18 45436.51 69706.98 47908.51 85693.05 69237.17 50257 55546.63 120902 41664.12 56786.59 84451.96 59369.43 33 57672.59 49547.13 53404.95 127576.2 1136 45095.13 53897.8 56274.29 1284 41973.21 44138.46 53545.81 50238.77 62166.73 38077.44 71 55.9339_19.61 182145.7 179327.1 257177 258987.7 263213.5 206591.3 172034.9 237258.7 217380.6 224808.2 258212.1 261060.1 203909 278967.4 118830.2 165303 261557.8 206376.7 260955.4 219941.7 275995.7 237701.5 208101.5 254276.5 286240.2 267551.6 239490.5 250976.2 230813.8 213275.5 278039.3 277486.7 253408.1 241264.6 178946.1 213012.4 321097.3 56.049_1.37 141 43908.21 25137.02 29621.96 55 40435.64 44783.58 32814.57 34863.15 755 52798.51 203 54896.27 32434.81 37211.43 1082 33119.4 36553.91 45012.38 35178.48 75 31638.97 39219.67 38279.77 33944.29 26372.58 42232.6 30656.74 37545.44 41004.61 43443.96 39472.65 32056.43 34709.12 32617.41 42427.16 105 56.9645_0.79 47044.65 225210.2 232890.6 205589.9 48974.84 202239.2 234643.7 237764.1 253827.6 238211 245647.8 269422.9 223685.2 220439.5 216300.7 263217.4 265218.2 219166.9 230181.5 227435.7 41696.82 229418.4 240588.4 252752.6 240016.5 264550 262817.6 291921.2 245499.7 246869.8 254156.9 271141.7 246331 255607.1 259683.7 243444.8 35547.78 58.0648_0.99 28 23642.93 28453.7 27494.65 25 34905.74 883 20119.89 22193.7 27543.18 22468.33 25394.16 28123.16 23326.37 28235.42 41668.2 27326.72 28711.07 29502.42 27094.94 71 26633.36 29148.54 54076.37 37204.43 25131.88 25517.95 24106.21 36762.63 28780.35 27922.56 19345.82 25488.12 29295.56 24884.61 26187.99 27 61.0072_0.79 671 141320.8 132252.8 133017.5 502 123844.6 141627.5 151008 147338.1 148105.3 146303.6 158355.2 131877.8 130318.6 136579.7 143489.7 155952.5 147531.1 139137.6 140149.9 553 131892.9 143666.8 159790.5 143655.5 154298.9 163547.1 161423.4 150754.6 156248 154175.1 150989.1 149900.1 173792.7 154892.7 152170.2 522 61.0099_1.25 3747 329848.9 287215.6 400160.2 1753 392892.7 314589.8 360698.2 338341.3 315789.6 330921.2 5065 400029.3 298126.4 438080.6 299485.5 270944.8 384349.5 332820.6 337196.3 2049 336156.2 320131.1 377672.2 284227.4 286488.8 341491.2 371318 317755.3 331234.8 397482.8 365478.3 323097 365995.2 356018.4 318904.7 2731 61.0393_1.02 97 136455 256423.6 240556.9 96 290743.4 111167.2 223692.3 142021.1 397755.1 87745.65 262331.4 293336.5 276260.1 227496.5 401878.7 129570.4 295793 161092.6 239257.2 128 253995.2 343362.1 345051.9 324510 122831 77781.43 275826.1 198812.6 131506.4 111480 172387.4 261989.9 154764 337188.2 218730.6 43 62.0233_0.79 39 26969.75 20850.04 24536.77 41 22848.3 24395.81 26403.24 20803.58 21255.2 23216.82 22396.7 22415.87 21016.18 27168.72 22813.99 25268.12 21604.5 22482.38 22410.66 62 21794.79 24395.04 23322.21 25733.94 25652.76 30408.49 20707.45 23506.41 29858.24 28547.43 19793.91 23292.09 26622.4 23560.23 23089.04 42 62.9892_1.25 9499 276908.8 228804.8 141669.8 357668.1 313906.6 246332.3 311633.3 138301.5 272366.7 280929.1 205619.1 307487.9 245740.3 337850.1 254196.9 216332.5 338805.5 254843.7 271120.9 223009.5 258594.7 245661.6 323408.5 241731.4 1872 275645.3 292797.8 2685 286153 311668.2 272649 253280.1 286116.9 132125.4 111539.1 8244 63.9973_1.25 1984204 1735491 1478147 2146196 2032576 2048015 1755892 1927681 1746289 1822141 1811966 1395011 1999012 1593225 2339715 1619870 1526849 2189153 1625064 1755172 2709239 1800207 1512051 2141972 1614992 1590922 1876029 2007745 1719149 1884070 2096505 1977927 1626160 1907700 2082534 1657069 19170 65.9645_0.79 175 24340.52 25102.57 26391.81 145 22733.13 27398.87 28150.63 24891.82 26073.17 25010.59 23744.62 27687.59 21655.75 29824.95 26264.47 24624.9 29260.12 28297.6 28015.36 145 26797.67 24153.63 31992.92 26982.81 26309.48 26600.01 26592.52 29260.35 28918.08 28828.93 26673.17 31315.46 79139.79 31147 31201.8 133 65.9931_1.25 1151 96607.47 77241.73 127835 128662.6 117964.9 92172.89 123848.1 105606 103598.7 110055 81053.25 116349.5 93151.09 141164.9 79546.16 78631.49 121507 83129.96 111164.9 82209.32 102644.1 92109.82 123840.9 94934.64 96713.34 93444.76 117368.1 95911.38 98830.51 117622.8 115434.6 94630.17 113892.6 110805.1 99460.66 142675.2 66.0184_0.79 98 70576.7 77085.08 70646.28 78 65922.23 81450.48 70361.33 71573.62 73690.13 76854.92 64755.3 77677.16 71567.66 89139.73 76910.88 79241.66 73936.09 87665.38 77193.65 61 80594.42 77228.87 75449.49 79921.66 86021.1 75908.17 75963.93 82631.56 80265.96 79077.56 70502.6 85644.62 50869.38 78300.96 89714.78 67 68.0113_1.05 123527.7 62205.33 66512.27 46328.77 115779.4 63678.09 76512.06 64618.59 67529.36 73462.2 62154.55 67937.91 47187.78 59806.52 60628.02 71219.02 74565.84 58140.96 73923.95 68839.31 152 61622.96 64734.85 56982.54 81652.81 75644.24 68370.01 53029.43 75564.52 78506.25 61306.51 61034.24 65465.55 72810.98 48138.26 81875.77 181650.5 68.9817_0.79 162 73274.84 78751.28 73193.98 148 70159.74 90404.81 71818.56 79566.79 72816.14 97136.8 79420.05 76382.84 90972.29 83428.59 79476.38 87354.44 80075.96 95650.06 72057.93 132 90437.8 89210.84 76380.98 86361.34 88150.55 79925.63 85411.51 87933.56 84171.27 76211.12 76977.38 84451.42 82176.63 81200.55 87599.88 145 68.9963_1.38 181 34790.66 35739.56 41245.17 200 35414.13 37297.84 34401.71 29730.21 26842.23 28607.05 26730.39 35845.39 22933.72 51900.9 39852.59 24793.05 45039.09 33527.18 27884.35 142 34744.38 28418.57 48632.65 33495.16 20515.63 23921.77 34589.71 27170.79 29582.09 45580.41 39985.46 22337.43 27004.93 32100.47 27313.86 84 69.0329_7.07 578 47273.13 48760.69 44096.08 36506.79 52037.95 56572.34 51962.39 50076.25 37484.68 46926.79 35922.64 48896.95 53628.23 66222.68 42786.73 58786.03 61225.17 46717.02 44946.59 41838.54 56611.11 48690.02 44797.94 35366.11 33835.52 43644.07 55640.21 37657.7 49169.94 39805.5 58384.82 72837.51 49260.02 52062.12 43175.61 42717.02 70.0647_1.02 80 174168.9 140488.2 148279.8 21 153300.6 190869 159419.3 179121.6 92862.74 252544 87469.29 187788.3 114667.3 163413.1 132126.9 327115.7 110183.8 213204.7 168076 22 145528.9 170284.5 166028.2 172786.6 262011.6 139197.4 165397.9 197986.9 146449.4 121215.1 163569.6 164334.9 218070.8 124966.9 190315.5 15 71.9289_19.6 215628.1 228748.3 230460.8 235680.7 248822.3 228853 257062.8 240105.7 258602.1 189453.4 244349.8 240430.4 280608.2 252517 173629.2 226272.5 267603.7 259370.5 261633.2 251744.6 308322.1 244865.5 246176.8 239060.5 311441.8 281329.1 268758.1 299512.6 275755.5 280504.8 317030 291378.9 254971.6 331462.7 311383.3 311335.8 342336.4 72.0803_1.3 31 396384.5 505661.7 543770 71 628376.2 427518.7 598956 381718.8 555537.5 456778.9 662899.5 566823.8 738129.1 409147.6 1043736 734091 783630.3 724227.1 501478.2 70 517508.7 457114.4 777035.1 1225205 355970.7 435046.6 663986.9 498811.1 359752.2 581075.5 452401 473959.7 441343.4 690967.9 780276.7 75 79.0212_1.24 7330365 8215971 6693781 9231158 7500588 8941985 7820860 8300693 7846783 7802268 7802976 6116144 8847118 7392351 1.01E+07 7329493 6504326 9222890 7601730 7894901 9690982 8006899 7102752 9498658 6751881 7051954 7986353 8850304 7660904 7740939 9247919 8501848 6849788 8606945 9097828 7719122 7953214 80.947_0.93 38 118395.9 109400.2 112039.2 31 122953.3 137140.4 114678.6 109056.7 121962.4 115091.2 111355.5 103215.6 111904.2 120355.5 102973.3 122969.1 118511.8 126454.3 122697.5 11 111502.8 106936.2 114470.6 119411.3 131952.4 106216.5 126174.4 138293.6 136151.7 123815.5 109865.3 127449.3 118304.7 112823.4 124073.8 13 81.0164_1.25 878709.9 794037.1 628252 883836.1 944715.6 874635.1 745732.4 811930.7 733359.3 744460.9 809649.9 605607.1 797233.5 7867 988610.8 679316.6 599929.4 923178.1 713950.1 761964.9 1208899 772578.8 649695.4 931454.4 685954.4 673757.7 737874.4 862656.9 747535.4 770906.9 910770.8 880195.9 658187.7 828512.3 887989 717789.4 9137 82.0132_0.79 102 59235.57 53708.78 50183.18 107 49911.85 51233.93 58398.58 53268.75 58109.02 63790.68 53789.71 54955.59 50433.52 62717.69 54477.08 65636.17 52592.92 53882.79 52640.5 95 52792.86 58232.96 55955.41 57151.5 64410.53 71850 56471.22 56844.23 66635.47 56289.51 51180.81 55889.6 63725.14 58686.57 56537.78 79 82.9442_0.94 16 41645.28 47450.6 48091.93 16 49109.38 55818.82 46699.84 53631 47977.36 47506.87 46629.52 48379.63 45475.45 48075.76 46866.98 52211.99 44676.77 57294.73 48442.07 11 42457.45 47855.25 53720.35 48639.13 54793.75 32825.4 55685.24 51967.38 50174.43 47121.68 40928.36 49238.94 51802.91 46785.15 47252.48 6 83.0484_7.07 19460.69 27847.6 30993.62 32688.08 20856.12 38170.02 40293.3 25487.49 29272.77 21998.9 30907.59 25990.8 34322.43 31516.23 27007 31203.82 38535.16 36629.29 29784.64 33461.95 577 26833.61 35954.64 27948.89 21949.72 22681.82 26649.91 40029.14 21112.86 36346.53 25586.26 37398.39 47594.56 31229.04 41609.19 34840.06 20513.03 84.0803_1.36 35 57648.73 61928.33 65950.49 33 46535.23 56515.25 153529.6 56861.05 93836.89 69782.11 101508 73676.7 73651.15 41851.21 72235.22 64687.96 67173.03 66733.98 75054.17 31 44844.3 83771.54 71881.4 80886.66 111597.2 79795.1 94795.77 95126.72 80329.79 66063.66 87652.74 79949.3 96411.01 60164.26 72546.98 34 84.9592_18.99 126266.9 310034 275150.2 221708.8 178063.6 240808.6 250865.6 241206.7 273867.2 209410.5 176089.7 147822.9 165665.7 198983.5 108453.7 684 175922.1 173412.7 108494.9 125387.6 192744.9 86665.02 133847.3 144449.7 87359.11 76578.44 99304.09 114282.4 108839.8 123740.6 131883 114068.6 109033.2 99001.83 90295.33 107507.1 134800.7 84.9594_0.79 63118.39 819643.2 793789.9 790879.1 75029.6 772136.8 841309.5 843346.7 828338 821470.4 834632.8 791444.6 844490.1 747993.9 856788.6 832961.1 812054.3 854944.1 882866.4 808440.6 59440.55 821281 864878.1 854503.2 852538.5 819742.9 804553.1 880816.3 859583.4 852195 891467.1 873926.4 872331.2 869338.8 884369.1 863604.8 55693.88 85.0275_1.03 65 33019.92 37721.9 43190.93 58 31609.86 41440.66 36631.41 38911.15 31388.92 41172.63 46158.5 34865.06 40411.05 31096.03 46845.62 25499.38 34649.09 37944.85 44075.41 69 41303.84 44768.94 29090.86 31555.98 38990.92 37178.91 47761.93 36998.37 33421.57 30859.46 49244.74 43282.87 42010.32 39245.66 38265.45 64 88.952_0.79 81 23368.12 22525.33 22495.78 61 21138.6 23705.6 25562.61 24593.09 25362.2 24260.65 22209.99 24698.72 27085.37 25135.27 22956.38 23686.7 26229.71 30204.02 24215.62 68 24667.11 24449.57 27127.66 27462.13 26918.39 25786.12 25667.45 26247.28 29207.71 27145.38 26692.05 26704.02 26909.63 26046.39 25544.22 68 90.976_0.86 40 121552.4 133281.6 124564.5 50 123611 119484.9 135962 114459.3 123612.2 118131.6 123173.3 131264.1 123410.9 132204.8 118607.2 123432.5 132828.2 125577.2 126007.6 54 124404.8 120633.5 125167.1 132687.8 129952 122766.5 130191.2 140687.4 126564.1 134309.4 130640.7 121966.2 134985.8 125389 129090.7 57 91.0133_0.79 57 29107.69 24360.82 27535.24 70 28123.83 27153.28 28920.62 21175.81 25585.61 25835.98 22128.93 31642.55 24524.4 34619.63 25259.26 25768.39 30062 31975.96 28511.78 78 25875.37 28258.67 26449.49 28720.09 31372 31861.13 21866.08 27614.27 29662.74 30882.15 26057.36 25472.22 31597.27 29391.12 28053.66 70 91.0533_7.3 468 32730.17 40654.34 33879.66 622 41778.37 44416.02 405 30790.76 462 240 321 46889.3 29456.54 386 26715.44 49988.42 41692.17 29799.14 34785.29 338 34655.58 46726.03 663 365 296 403 46069.56 28448.88 39735.55 34118.17 43652.55 58745.7 32314.8 43910.48 41133.71 499 91.0538_7.07 36701.7 48184.18 58800.23 59016.55 36342.68 58575.94 58807.36 44173.28 54716.55 39702.19 42080.52 42025.82 53067.06 57284.41 41023.39 53473.71 67491.28 62421.71 54786.71 61429.61 33687.19 52155.06 66704.91 47112.01 43485.66 39622.49 50233.57 70285.58 42871.21 67872.8 46317.95 67511.42 86773.99 59441.1 81046.24 67754.47 34821.5 91.0538_8.56 41120.59 47775.63 46217.73 49280.79 50615.63 42755.87 45076.59 46262.01 44121.65 52610.18 43595.2 45071.04 40661.89 49427.81 47477.9 48902.37 47626.7 51194.7 52828.98 47706.43 41763.26 49941 45188.93 47864.8 49819.46 47186.74 50426.77 48146.53 48987.67 49141.16 55344.48 57335.3 52426.19 54063.18 61354.21 57505.96 56077.72 93.0695_8.57 37593.11 37619.31 37163.78 32488.59 33741.57 37935.19 37030.2 41648.93 40843.68 35204.5 39645.96 42508.23 42556.61 36876.3 43706.39 39974.07 41307.19 39029.18 37375.84 38085.05 40339.76 40755.3 40774.35 42203.77 41862.72 39314.68 42998.41 43436.31 41384.07 45898.23 41743.15 39817.42 41427.21 42865.09 37958.88 40972.61 42606.04 96.9207_0.93 4 69608.45 66274.77 70208.5 4 62571.92 69142.18 71393.89 67037.35 68477.13 64343.01 64206 64331.02 63491.38 57874.92 64909.25 71038.13 63687.9 73210.52 63014.09 5 63893.34 61722.59 59549.11 64602.54 62790.18 57100.08 64639.89 61610.16 68499.27 68744.97 63269.16 65748.3 65345.39 63806.48 66481.63 5 97.0278_1.03 21 48646.64 49784.14 56910.48 11 49155.07 63888.91 58366.23 62585.7 51365.28 51463.91 79552.12 52288.15 128914 42811.51 74355.34 39440.91 50349.57 56713.36 64153.36 37 51304.09 68039.37 49289.52 39866.68 47042.41 58491.02 66769.13 59003.79 66637.18 123509.9 77602.27 55187.04 66762.94 121998.4 60516.96 57 97.0644_3.37 23043.74 22962.73 19725.77 23467.35 25944.27 748 29633.95 176 31808.3 940 27807.9 29023.88 22807.45 17996.85 21204.78 31564.7 29857.29 26044.35 34908.21 23038.74 26373.19 23464.3 27773.38 18955.73 23261.85 29371.38 23883.17 24272.39 26929.23 29981.41 24456.16 26065.53 28558.45 28440.27 26578.52 46231.66 26245.07 97.9684_0.73 318 42227.95 56411.68 57653.63 448 61037.93 50460.16 81743.88 35645.64 89850.92 49575.33 43107.76 38919.2 36568.85 34810.83 918 35989.56 39669.59 32923.7 37560.1 279 51504.46 884 20070.47 33076.32 24595.47 37488.17 894 41092.15 22457.93 26903.13 35263.96 25993.61 21318.44 18824.96 29683.98 163 97.9941_1.24 204405 70532.38 55758.01 81869.04 236079.4 89047.06 66881.76 74407.92 78037.15 63222.36 89832.14 1673 73127.93 57794.93 96499.94 52965.64 53762.55 75198.29 64959.01 75860.38 233308.8 60356.4 61471.11 74717.05 53434.27 72615.63 70313.05 78743.7 59905.42 82232.84 73980.86 79743.4 66220.55 80984.71 75310.47 62470.68 1643 98.9836_1.05 39 111525.3 80177.76 115193 119 128374.4 86668.34 104244.2 133905.3 100721.8 107982.2 105949.4 93132.24 90056.72 135628.7 107269 102542.6 111268.2 142543.3 122262.2 80 124554.6 127795.6 99659.65 119685 149346.1 108968.2 108591.5 147637.2 127514.9 133791.2 118958.9 114000 134396.6 115156.4 131258.4 65 100.0752_2.85 23 204315.5 42874.91 135202.6 14 60938.34 446446 25996.97 48938.44 24123.42 304386.4 27201.85 47395.49 21170.59 524266.8 158697.2 299018.5 48032.24 235637.1 139909.2 20 28504.06 61424.51 35378.54 30904 133520.7 79453.34 27673.77 127754 234602.9 162358.4 27878.29 79913.91 257723.3 47923.7 150123.3 50 101.0022_1.21 828 60492.82 55865.09 82537.31 43572.66 84840.54 1358 39192.18 70968.8 72892.06 79929.27 58826.49 76144.71 66055.09 93603.3 57532.78 56517.86 82145.23 71641.69 63032.94 23670.65 85676.6 52966.14 91486.85 61215.72 68936.81 68784.55 78978.56 66877.8 76298.54 81487.73 79626.38 69035.27 77958.45 86915.89 75726.91 27021.43 103.0538_2.8 13 129514.7 211168.5 159939.8 13 206971.7 129226.1 245528.1 141900.7 168451.2 163333.8 251035.7 214936.6 293760.2 131959.1 222390.6 154432.3 237741.4 146556.9 199163.5 13 260037.6 222383.6 172776.5 285820.7 145813.4 133505.1 232182.3 139198.3 156022 128594.5 229402.8 149831.6 152838 244090.2 211809 9 104.0524_1.37 0 34893.62 22648.42 29312.54 0 34088.77 33294.57 24654.85 38615.61 19491.17 43479.86 15781.1 53526.6 26838 40296.34 19992.93 40270.1 24911.01 38683.82 39742.78 18 16991.03 32246.98 24955.04 21065.46 30445.22 39911.41 24637.55 37556.73 37118.37 35389.75 29875.22 41952.99 36709.64 24241.21 27342.13 0 Choline; LC-ESI-QTOF; MS2; CE_104.1065_0.97 8 240540.5 165728.6 228701.8 22 241190.5 171435.4 217203.9 228464.1 169834.3 258223.4 167437.4 336872.2 168876.7 253934.8 183643.9 203025 212111.4 250133.1 195240 9 182328.5 144130.1 161577.3 187987.8 267787.4 239081.7 420158.2 270796.2 294739.5 314277.8 169978.7 223885.1 255093.5 203828.2 216272.9 14 105.033_4.56 11 153821.4 48473.56 103406.8 8 63094.18 62554.25 599 309999 38312.69 97437.34 31338.99 62960.61 62467.3 93720.55 97261.76 110594.6 56213.15 152400.7 114754.6 12 25424.28 89961.91 167292.9 36627.33 131787.9 392481.5 389 252177.5 179455.9 117784.4 21346.43 127574 167901.7 58463.29 128406 13 w/o MS2:2,3-Diaminopropionate_105.0688_7.07 15775.6 23365.99 26005.47 25738.35 585 26036.45 33756.8 22375.87 22380.97 22026.08 18241.82 18659.57 26055.58 25708.02 25647.54 23092.01 30726.4 28237.32 21430.37 31595.85 646 27296.67 28255.29 26236.12 17994.68 19090.84 24376.72 31138.57 732 36229.35 20013.59 32121.08 40301.2 24090.67 36542.65 28932.66 502 106.95_0.87 18 35062.06 41696.08 37489.73 19 35696.04 31303.67 45359.52 39160.93 34195.79 36396.79 40110.75 47782.3 40289.61 37128.5 41792.8 32718.29 42377.27 41203.37 38570.55 15 42139.87 41071.68 38861.34 45378.59 36162.5 39997.09 40336.99 41345.31 38585.92 40737.05 46909.91 35154.73 41491.09 36882.09 39475.34 15 107.0487_2.8 20 33691.04 50744.25 41985.01 20 55148.14 35300.17 59090.8 39950.82 42134.52 43685.12 61297.41 51313.64 77563.13 34373.14 60800.2 39359.73 57475.93 37464.77 51135.47 22 65177.26 54958.21 48917.79 74773.53 34527.46 34913.7 59088.36 34892.57 43640.86 35144.65 54089.92 39099.93 38167.23 60273.96 52042.42 18 107.085_7.07 118656.1 178568.9 192463 194474.1 121251.7 207314.1 213999.7 152947.5 184356.6 120738.8 138272.9 147257.7 206152 195269.4 176759.9 165772 205172.8 212333.5 177958.6 212360.1 112145.1 178239 213028 167660.3 140757.3 130439 167340.4 242442.5 136972.8 225640 175298.6 244187.6 273331.6 197031.6 276100.1 211706 121352.9 107.085_7.29 62861.22 98740.95 130949.3 114137.7 60400.51 136786.3 139654.3 83666.46 100501.9 53434.89 52514.73 75110.42 156722.2 103351.4 71330.66 89818.36 146843.8 141666 96192.03 116847.9 63245.99 111645.8 133580 83102.09 57821.72 55041.71 78815.59 143825.9 80220.79 138605.1 104280.8 150621.3 42262.93 104058.6 141964 119572.1 60803.43 107.0854_12.91 131 29804.53 32013.01 25121.18 73 24260.32 20334.91 951 19626.84 24561.55 18439.48 24917.64 23483.72 15865.05 25807.95 20507.5 18519.38 22337.02 23591.88 23222.88 183 20450.51 23248.77 21841.28 21355.08 22954.46 613 874 23888.68 17361.84 22724.36 22785.9 691 24434.49 27997.49 19158.69 247 109.1008_6.65 55697.77 58255.86 61220.85 58963.22 58635.25 57085.14 58545.69 62068.75 57443.72 63293.73 59741.5 58939.61 64408.87 65489.22 60545.09 60748.02 66702.04 63614.81 59939.21 66115.16 59447.62 62046.46 68617.77 66328.52 72288.37 70534.19 65706.46 64862.9 66289.7 70993.46 67941.79 74406.38 67417 65944.61 66751.19 65913.04 66556.35 110.0083_0.79 459 328603.4 311638.1 303742.3 567 285958 375641.6 308903.2 341678.9 323588.5 380856.7 324859.9 335340 339144 382817.9 335847.5 381422.8 316226.1 369621.3 327925.9 630 359406.5 376306.2 321696.2 357893 393525.7 359290 351143.1 359388.4 355397.8 335613.5 316595.8 352407.9 367693.3 341193.8 370293.8 596 111.0435_7.07 32284.92 46477.74 47175.89 73944.07 31900.93 49884.73 51536.98 38617.77 44925.51 35624.21 30855.32 34243.51 81598.32 44282.53 31978.78 40625.66 49012.27 54505.25 42971.15 44503.62 28635.34 45104.91 56940.59 41490.83 33705.19 35889.03 38757.06 56041.53 36756.27 48434.76 41461.73 50873.04 72860.31 45936.92 52129 53700.69 32863.35 112.0059_0.79 74 60504.21 57346.86 53313.41 80 53292.39 64291.16 57428.22 62190.7 55658.91 75245.5 58892.49 62230.26 64172.76 66068.45 62385.07 67614.4 56563.32 67504.75 59745.03 86 65832.6 64311.92 57065.13 69164.51 69117.9 64198.12 62228.72 66919.16 62383.51 65859.01 57113.7 66132.58 63113.9 57449.89 66579.93 89 112.8949_0.93 18 129700.5 137532.6 125106.8 9 125778.3 131772.9 131689.1 133123.5 139760 136190.8 129305.5 136764.3 131622.6 121772.1 131035.6 139067.5 120884.5 136902.6 127233.4 4 132711.4 144302.8 114357.6 141868.5 121596.2 131084.5 120886.3 107284.2 127359.4 118168.9 121016.7 126389.7 130761.6 132831.3 141054 5 112.9555_19.6 631440.9 591252.1 685409.4 623862.2 731298.6 678073.4 682639.6 688141.8 677762.1 688633.1 721396.6 657018.7 790288.1 808938.6 728672.3 618926.3 772980.9 694276.8 682800.1 695842.5 919450.4 657618 675593.2 832478.5 662 756137.5 755142.8 869957.2 807566.8 775186.4 860797.5 802612.9 839676.4 878088.4 851930.5 866389.6 921018.5 114.0654_1 13 97642.34 123594.2 104010.8 14 125782.1 81102.48 105260.4 122446 86949.63 108727.2 112136.5 85076.37 141664.7 76718.63 108630.2 130603.7 108098.1 112974.1 102515.5 7 118814.3 130721.3 160598.7 146988.3 126335.6 104361.2 110693.1 97524.37 105604.4 102059.1 104109.1 97287.62 104623.5 113054.5 115138.1 3 114.0908_3.86 20 18740.94 17577.49 18723.88 17 17906.51 13849.89 43722.07 39174.95 739 20600.42 13213.46 30679.8 28386.9 45173.88 27473.67 534 24191.83 26479.6 23863.22 24 623 30418.84 15789.82 20648.11 21024.7 15905.55 40369.85 23661.52 23720.97 23233.37 29034.88 33621.77 27791.58 26434.65 28539.03 26 114.8922_0.93 9 66943.33 64530.98 67881.82 4 73261.79 69661.85 65738.18 64754.32 68176.68 74607.14 72793.2 72171.31 73309.5 62668.1 69467.25 74002.32 66783.91 76253.1 65081.31 4 70909.66 75558.68 62020.38 70594.43 64395.16 71136.08 64047.13 57926.18 65839.8 59965.35 67297.02 65711.4 68338.65 71931.73 67840.85 0 w/o MS2:5,6-Dihydrouracil; LC-ESI-QTOF; MS2; CE_115.0537_3.53 10 19781.33 22370.54 16238.6 11 23611.38 19121.19 22151.67 26239.33 17616.33 23805.7 29530.63 29655.87 18260.02 780 24058.35 28414.63 19384.09 23966.69 23885.14 11 17503.28 34443.18 19921.94 18105.63 23309.95 21404.71 28711.9 23351.14 22488.35 23668.41 26115.7 25761.28 25152.3 26257.7 24128.94 16 115.075_3.38 18044 19369.89 20571.94 22158.29 19171.13 20203.64 22745.81 19281.72 21556.13 20348.19 20974.51 20410.95 18294.06 19901.84 20707.48 22276.38 17308.97 21529.84 23065.52 20208.97 20635.94 20955.23 19752.01 21127.43 19734.5 22511.79 20557.69 22513.68 19373.3 21616.81 20166.72 19912.01 19816.49 19899.42 21192.03 20503.88 20665.75 L-(-)-Proline; LC-ESI-QTOF; MS2; CE_116.0701_1.02 22 356304.8 274721.8 314080.1 31 290695 420102.2 332230.4 392912.4 197562.6 500864.3 186308.8 381935.2 248805.6 318215.2 299752.8 678272.3 261071.8 461304.9 362913.5 24 325367.5 360452.5 309005.1 367879.6 563379.9 294715 337640.6 428162.1 318957 261177.4 332940 339717.5 428547.7 271312.3 394904.3 25 117.0565_3.54 12 32884.18 32361.14 36146.5 8 44976.68 29164.53 37076.3 39181.29 26190.65 37096.13 44863.66 51057.7 34867.87 22704.96 39561.4 43024.43 39786.89 42875.86 36488.6 13 27029.02 57790.6 38313.94 31853.86 39003.81 38350.02 46434.92 43352.61 41856.47 39096.6 38683.93 47419.53 41180 38606.91 38274.87 18 118.0644_3.54 15 128423.5 121405.2 110201 8 154782.3 117775 125623.8 153915.8 101606.4 136874.8 145190.9 169393.9 120083.4 82470.7 138652.9 157965.9 132016.8 142327.5 135390.6 8 98450.83 195553 132133.2 118643.7 144646.2 140732.2 162870.7 148788.4 149529.1 139494.1 144392.4 162442.3 163033.5 130762.7 133718.3 12 Valine; LC-ESI-QTOF; MS2; CE_118.0856_1.3 254 283573.3 375317.3 365498.6 119 395654.5 304016 449123.9 237137.4 415336.9 311643.5 510163.2 430067.7 518888.8 296740.4 774880.8 526020.1 411092.2 498208.8 307850.2 61 367638.8 330319.8 483294.7 851639.3 386074.4 291284.5 396428.2 364778 260440.3 345244.4 357753.3 218458.4 298558.3 425473.9 559605.6 142 Betaine; LC-ESI-QTOF; MS2; CE_118.0857_1.02 229 1269797 784342.6 1169867 158 1123691 1087999 663282.9 1277841 495451.5 1282863 677460.6 1443208 586287.1 1410537 812117.9 1351100 894784.6 1154452 937683.9 226 1018495 483560.4 892417.5 913486.1 785635.3 1276495 1142555 1182537 1762014 997712.5 759022.9 851753.1 1425981 822827.3 1021313 135 119.0486_8.56 135600.4 158944.2 144497.6 160013.4 147394.8 138201.3 144906.3 136122.7 139884 157387.6 143902.2 136203.7 147523.3 145705.9 139385.9 144291.1 153833 156295 158320.9 169240.3 141640.1 146223.5 154471.5 144803.6 163078.4 140596 160980.6 165600.3 148020.8 159416.4 163014.9 190821.4 155856.7 176211.7 177541.3 197195.3 169832.6 119.0846_12.6 27616.87 159249.3 184099.9 188901.1 34507.69 163728.6 163419.5 189253.5 164897.2 145733.1 131064.3 181474.8 160750.2 169668.4 146031 210030.9 174842.4 189178.5 154913.8 178562.1 47042.34 172582.5 180143.6 170851.5 173260.5 136382.9 147374 158243.1 154861.9 150897.9 179588.5 204829.2 168467.3 147175.8 162564.3 192987.8 42721.41 119.0849_7.07 60278.96 94333.95 99762.43 105128.8 57185.14 113498.7 120038.4 89709.98 95089.55 66058.56 62099.72 69313.77 154950.6 116112.2 69389.58 86542.71 123357.8 124286.3 91757.43 106718.8 57477.9 94272.88 125953.2 91683.67 76587.73 67446.97 86134.8 129925.6 89233.7 119788.8 88845.95 119835.3 163761.5 99012.22 128163 116781.8 59632.97 119.0849_7.3 31235.59 48916.4 69697.87 63855.38 32006.87 68031.56 73981.48 36509.41 45099.86 347 27855.49 40717.16 79540.55 50050.93 36993.33 46892.32 82493.19 57617.73 52066.03 61172.83 30937.54 55174 74686.34 44190.2 30591.45 26993.87 39146.91 69705.09 45698.38 73648.02 56282.39 79276.48 111227.8 58925.12 73270.66 64346.78 31405.11 119.0851_12.91 34921.43 431532.3 331407.5 360326.9 38203.17 289035.3 326274.7 318589.5 237786.5 344118.6 255707.8 270261.1 331275.5 282786.9 310968.5 253406.7 298973.8 327286.3 386564.5 331140.3 46312.08 272894 259031 265011.4 310434.6 282901.9 205901.3 243206.2 269314.1 340108.5 267757.5 252999 258442.7 381623.3 342985.9 317878.7 62340.98 119.7102_2.8 4 37454.16 59442.5 45002.37 0 59701.1 34665.96 72065.28 39465.66 43884.26 48561.32 71629.68 61528.06 81958.16 36549.68 73001.04 46613.76 62718.71 42431.08 53938.39 0 74688.66 59423.08 49530.48 81015 37831.25 32964.59 70827.35 41194.45 45684.34 38376.84 65207.97 41224.84 39214.5 72583.91 62853.68 0 120.0434_2.96 17 -9295.385 31004.99 28664.32 11 11717 34513.24 620 102 23720.52 143 1202 16885.55 428 10287.77 817 87 32395.5 21772.75 28659.17 12 58163.02 538 90965.56 47189.96 21174.71 438 38147.17 29431.53 16573.55 617 595 448 15294.46 42836.55 47890.84 18 122.9236_0.87 22 65227.69 80195.72 67303.35 18 70870.84 55193.81 81246.74 75379.89 56417.29 73729.38 77585.51 80346.12 81679.72 59378.64 81001.25 62195.43 76453.16 72824.36 69460.17 15 76285.29 85490.4 68830.76 81597.8 69178.55 84311.18 74845.27 67537.18 68423.48 69175.89 80323.52 63834.56 78796.33 69789.11 82737.22 15 Niacinamide; LC-ESI-QTOF; MS2; CE_123.0546_1.32 25 17187.49 17891.49 22985.73 49 27951.54 16143.25 8873.248 32184 10001.46 37258.35 6019.777 13461.36 4216.449 19325.73 27599.34 3601.676 21952.32 16470.05 14557.66 25 19102.61 42295.68 22432.96 25862.53 8613.977 30502.62 16960.42 16856.23 26675.42 24121.76 39304.09 21834.93 35663.14 27815.86 34835.65 27 125.1065_3.45 57 22664.79 16041.88 17765.39 64 326 24650.07 15667.18 15985.74 676 28731.3 22301.68 21268.62 646 16469.97 19525.82 17232.28 16451.65 22190.13 17361.44 49 20103.83 26386.14 23900.54 22369.13 23952.63 22447.49 20565.59 16398.7 18787.49 17229.49 16578.48 25124.46 19781.77 15464.95 15209.54 43 125.9855_0.79 442 202070 168263.6 200657.7 361 197096 182845 214888.9 179171.4 202438.5 166068.5 192799.5 204967.2 172762.8 226315.7 197228.2 187373.7 198089 179366.5 198738.8 415 164127.6 194371 207668.8 192018.8 191524.9 209920.6 187522.3 186061.5 204452.4 214930.4 177713.1 197658 220607 206642.1 186668.8 422 126.0908_3.45 16 65891.27 50635.93 58020.5 8 28285.55 57465.86 44355.57 38405.83 38761.82 74924.95 51464.65 53222.2 39564.27 43481.92 47214.2 45170.83 48306.91 54195.34 52042.03 8 49335.95 64525.41 76763.64 59974.48 64283.89 61279.37 51344.53 39573.67 52246.18 55566.8 42868.36 63420.85 48312.65 52968.57 53846.63 17 129.0537_7.07 113812.8 160433.9 167420.5 190528.1 90899.09 209173.9 244039.2 180864 180094.3 114584.9 121632.3 131947.5 203706.3 201746.2 124391.6 163292.3 229440.7 268916.1 169239.5 200586.5 105884.1 152613.9 255385.7 159886.6 139715.1 137250.7 146241.6 229721.6 129426.4 230147.1 171015.4 214311.2 336452.7 189223.9 191226.7 184981.3 100501 129.0541_7.3 62726.03 78062.83 108593.5 108088.9 58279.16 132531 144579.4 91130.48 96147.7 50109.39 52491.18 80720.48 129735.8 89424.67 71706.27 90819.16 126735.7 132399 95426.32 126158.4 55460.23 111053.4 135928.8 73233.26 65577.3 62283.52 76544.45 133439.9 80782.62 112159.1 100722.7 134724.3 174494.5 109153.7 129090.4 115612.9 63833.34 129.0638_1 27090.03 25563.46 28597.55 31206.42 28041.03 39198.32 47121.05 595 39023.96 451 56456.43 22465.88 26202.55 164 538 26447.95 27908.12 19244.3 36812.34 31869.23 28663.46 19643.86 28320.22 41153.82 578 50083.96 30613.21 23915.78 27858.72 36646.91 20452.62 18957.64 38884.48 36280.61 20748.34 33632.41 28652.82 L-5-Oxoproline; LC-ESI-QTOF; MS2; CE_130.0492_1.01 27 148326 123815.4 161065.7 26 108184.1 136178.4 124242.5 151556.7 85653.09 180574.7 93634.9 163355.7 83442.97 158119.9 95977.28 191661.3 106802.4 160989.6 124625.9 43 127699.4 141170.8 120570.1 116196.5 177200.3 134537.9 127137.5 168631.5 168851.4 173092.6 158476.5 160585.9 174219 119224.8 140866.4 42 L-5-Oxoproline_130.0494_4.72 13 30154.95 62792.21 48002.19 10 68299.6 492 36161.26 28796.6 64793.76 362 75729.66 84485.16 47336.03 24280.49 161999.9 333 64680.07 28036.68 46663.02 17 53524.78 32955.76 149618.5 26686.14 27955.36 249 516 22831.85 63837.17 15814.08 28826 46690.6 27712.01 71097.08 53428.09 15 Indole-3-carbinol; LC-ESI-QTOF; MS2; CE_130.0643_3.54 22 53465.88 64989.68 52830.7 19 78765.4 54247.68 47284.73 67820.84 62007.74 67468.63 64851.25 79499.53 53942.44 43830.34 64014.92 76241.74 60567.97 69355.52 59716.64 19 48885.18 89400.65 58313.23 57410.75 66209.52 65356.98 79541.46 64281.63 66929.09 68102.27 70322.55 82103.25 68279.59 64647.94 66021.1 14 Indole-3-carbinol; LC-ESI-QTOF; MS2; CE_130.0646_8.33 17 454859.8 62768.39 307258.3 13 29695.19 393638.2 113126.2 595955.3 76607.57 595144.6 67061.02 66280.73 54371.31 272898.2 27589.38 303189.6 66754.75 489882 305504.4 17 23133.71 135287.1 43033.03 122924.4 463458.3 1135977 28380.43 521633.4 622136.9 310521.6 75865.47 476716.9 521829.3 72769.27 327775.6 9 Indole-3-carbinol; LC-ESI-QTOF; MS2; CE_130.0646_6.98 57 87108.28 141569.7 116324.6 112 150627.5 133353.5 137909.4 88356.28 90174.25 93630.54 193855.5 109167.7 392812.5 54568.52 450566.9 57884.16 157993.7 85989.34 126770.7 162 96462.98 137957.7 108241.6 35337.57 58468.07 151606 91456.17 120076.2 101392.2 47120.88 53916.91 81472.66 92504.52 149393.1 137565 135 Pipecolate_130.0858_1.36 37 307133.9 297957.7 320782.2 36 332345.2 276950.3 719589.6 234728.7 401716.2 271960.1 40418 267869.2 469725.7 233482.1 392696.3 312956.1 349447.9 256799.2 428889.6 26 202445.5 358815.6 225746.2 377461.5 457775.3 295198.7 429856 391828.7 361971.4 276672.8 453926.4 330844.2 398099.2 359833.6 282504.4 41 131.001_17.32 237 65232.86 76363.09 93190.4 164 78824.65 62681.66 61658.57 60629.87 69540.72 60326.08 37461.37 46465 48701.79 72028.53 48864.18 56176.91 58363.59 44469.16 64195.85 222 47536 37287.2 49755.53 57730.55 43756.39 33564.07 31271.81 592 38416.07 40430.29 30742.07 379 38972.97 56671.62 58567.37 64 131.0489_2.8 8 119379.9 179135.5 129666 17 169505.1 111663 208318.9 122587.9 132418.8 134351.9 200782.5 165864.7 246666.2 109999.4 186894.1 126010.9 171922.3 127344.5 152955.1 22 195038.4 179944.3 151148.2 234365.8 133572.9 109861 184683.6 121580.8 126018.7 115155.2 189408.5 133402.1 123138.4 208340.6 185513.9 14 131.9289_19.52 629 66456.42 60955.25 66728.51 67276.63 58950.71 57277.41 75645.17 56031.39 72595.52 72761.29 58348.73 66610.17 72449.98 76976.32 65855.13 65252.83 66210.98 63634.72 71172.71 72783.91 67364.69 58505.75 57238.01 63068.71 55171.44 62915.35 75164.85 76879.45 61514.48 69822.14 67452.45 52165.07 67845.59 72775.99 69808.8 61880.23 trans-4-Hydroxy-L-proline; LC-ESI-QTOF; MS2; CE_132.0756_1.02 33 599171.3 907465.1 728805.3 18 665901.8 684801 892570.4 886153.9 777766.5 710350.7 1008722 335320.4 902639.9 381438 1354513 695952.6 428858.8 729069.1 757320.4 13 879278.2 942416.7 513492.2 540602.9 167708 728028.4 673801.7 243945.2 11081 653918.5 875693 723405.8 321590.3 454218.3 475238.9 10 132.0801_3.54 8 94465.72 90388.6 94893.91 9 138937 84223.42 110436 116359.6 93784.48 111219 119330.4 150304.1 102809.5 63553.23 109495 118855.8 114597.5 115884.9 103516.8 9 89205.83 158731.1 110393.4 103022 112621.4 109102.4 133923.5 114903.8 117913.2 109242.1 118073.8 127016.8 122019.9 127358.1 109127.6 4 CINNAMALDEHYDE_133.0642_8.5 80 53715.04 37489.37 40659.69 88 39448.88 51377.55 321 89543.15 28767.83 660 29860.75 58621.54 31161.87 40168.78 53599.99 418 35312.14 42103.12 42217.23 94 29979.79 79774.34 53182.8 605 62546.7 29888.28 311 52323.18 93545.34 22626.08 38577.33 70007.02 50247.63 37171.13 51719.84 78 134.0595_4.36 12 47346.13 66764.3 60294.52 13 87957.61 106994.2 39098.88 577 63900.98 59276.7 77631.16 61915.33 29560.52 52638.97 97801.83 507 67854.96 46516.64 57538.2 13 24312.95 55633.6 230744.3 44266.93 24284.43 55032.02 26601.57 32316.73 33224.83 32298.31 54108.63 73770.83 46104.17 64913.25 62562.11 20 134.1169_1.07 193466.7 82926.45 105240 105820.5 194978.7 75567.13 129684.3 90014.69 113496.5 77954.24 67929.43 86526.17 81410.02 93336.77 94139.51 97054.93 91578.53 100088.4 94791.43 100903 193126.3 147197.7 119592 63702.42 117710 92079.77 81899.41 114160.4 86775.68 135228.2 77003.4 89820.75 111828.6 92996.56 90961.22 119255.5 200766.6 135.0796_12.6 583 90410.5 91349.95 106931.8 20161.53 106954.8 99370.8 100407.8 84414.83 92074.09 79658.27 107293.5 93451.4 98922.43 101179.9 104974.9 101834.7 103318.6 88479.79 104560 28212.87 97314.24 107263.8 94353.89 91240.4 82873.91 87630.66 94758.75 92684.06 89211.13 87188.1 122404.7 99283.45 100633.7 99976.91 108714.3 34658.86 135.0798_7.3 392057.5 563285.2 824743.6 738394.9 380126.3 840171 918372.1 561620.8 621253.9 322465.5 328277.1 541170.9 919359.5 632125.4 453334.5 582146.4 937678.6 895467.3 633089.9 811040.3 376868.5 691575.4 858201.4 504654.1 379112 370632.6 498657.9 938590 521831.6 868291.6 649851.4 957458.4 1183821 721637.6 896876.5 793299.1 390758.2 135.0798_12.91 22900.77 216819.7 204081.1 192027.4 24896.36 160074.4 190596.4 183344.4 137888 207358.1 147175.3 146199.5 186914.6 160531.9 192264.6 153702.4 180318.2 205487.1 211994 195817 30066.68 158511.1 171607.3 152658.9 174220.2 161381 139195.5 145261.8 142640.4 182973.2 137224.8 155503.2 160143.6 194675.7 176458.2 177274.1 42324.09 135.0799_6.21 409 20710.36 23559.21 20775.73 337 22733.79 30942.3 17147.21 19582.38 368 276 460 25435.37 519 432 16534.81 25230.49 26476.48 20062.13 22797.71 339 19950.74 23766.05 605 416 211 19718.03 26193.12 19766.24 26394.48 25891.69 33707.3 41069.91 23774.75 26678.56 26310.96 278 135.0799_7.07 729438.8 1088725 1177739 1192924 699535 1354995 1494978 1131779 1148770 796718.6 803393.2 900093.3 1366177 1304630 880621.7 1118018 1433540 1543238 1145179 1282291 694319.4 1149790 1484622 1077148 921269.9 884018.6 1002030 1494651 861477.1 1527882 1106706 1418802 1993976 1224103 1445483 1304881 714939.3 w/o MS2:S-METHYL-L-CYSTEINE_136.0471_0.98 8 17825.48 21457.48 26392.9 16 32232.25 1346 4837 19870.05 29934.79 15725.84 19924.65 40883.27 28415.66 39687.31 37132.85 14730.6 63048.55 22204.76 26957.46 21 20434.44 46155.39 73306.84 2556 30706.96 41912.85 40726.63 2849 26499.12 56438.02 62946.99 24692.41 32066.4 53259.93 35345.71 13 137.0013_1.23 264931.6 98709.55 52616.4 102579.9 271693.1 97588.37 77556.98 92441.18 78083.08 75630.9 74443.4 1323 81175.35 670 107274.2 52451.04 848 90815.8 61415.21 62795.59 147367.3 848 64363.21 73701.73 52234.88 71650.34 67971.37 139296.7 67844.93 70454.06 96976.1 80280.83 57515.14 90381.67 71807.52 68841.16 306266.3 Allopurinol; LC-ESI-QTOF; MS2; [M+H]+; CE_137.0454_1.35 19 175822 148290 237527.2 0 148845.4 240627.2 154152.7 237538.3 170961.2 211239.5 5031 90942.63 177106.7 163690.4 175009.9 417574.3 163172.3 242680.9 315923.7 21 215939.4 421698.6 274029.5 199879.9 377800.1 233113.5 3714 222406.2 260967.3 165919.6 258535.9 289456.3 414342.6 186897.4 193512.7 23 137.0594_8.57 218153.6 217684.8 236262.3 214348.9 229719.2 238004.1 235837.4 252154 249039.8 235582.4 235610.4 264224.2 246763.4 252600.5 262370.7 246350.8 257003.9 248253.4 237783.3 244802.7 236934.1 254011.1 255160.9 269417.1 258802.2 256045.9 253932.7 265729.3 253548.4 261781.6 258746.4 249634.8 270624.1 254707.5 259410.1 247603.5 257068 139.0016_1.38 129 36639.27 34572.52 33261.42 146 31339.86 33772.65 39497.49 28209.71 34380.99 27888.32 23419.65 34797.42 20866.07 38204.67 27629.67 26693.22 35304.57 35346.93 35133.26 128 36456.45 35637.55 42703.86 29459.92 23117.14 23999.34 27429.9 22965.89 35547.43 31706.9 31570.47 19693.91 21712.22 47386.06 30596.05 21 140.0674_0.96 96 532109.7 296229.9 452548.7 95 415896.5 546316.1 383438.7 406027.9 281601.9 476263 298188.8 847365.9 241438.6 708196.3 373296.8 597364.8 411964.7 601689.3 472877.3 111 386024.7 326310.3 484649 355154.2 493457.4 708487.9 580345.8 639921.4 820066 581741 436771.1 439499.8 576927.1 427856.2 536844.4 121 w/o MS2:Tropinone_140.1066_4.3 30864.04 34651.78 32316.18 33605.78 33861.08 31493.18 34562.17 32508.69 36266.91 33587.82 33309.42 34225.43 34289.65 35460.36 33349.03 34538.93 34189.42 36895.35 33110.59 35984.48 34810 36971.09 31377.64 33460.53 39151.98 32560.63 38086.64 34517.14 33272.3 40029.45 36967.07 35520.45 39851.88 39731.6 35466.29 37262.3 31457.39 140.9163_0.79 31 16360.14 16538.17 11961.73 16 12364.13 15354.78 15164.81 14825.19 14454.06 16034.78 13608.6 13620.3 13627.62 14455.39 14061.65 15052.56 15003.7 16492.8 15939.64 16 15720.57 16057.42 17515.96 13766.06 15506.29 13114.3 18478.57 18758.76 15864.86 15505.77 15569.2 15089.57 16495.61 16876.33 14873.48 23 141.9579_0.72 444 167622.7 147056.4 172325.8 548 148688 149422.7 206561.3 95781.35 208838.3 113715.7 109390.4 113765.6 110004.9 66288.23 132743.5 104425.3 65689.94 128476.2 63083.01 334 85523.14 56748.23 80577.28 2358 74600.41 102605.6 85023.55 69322.32 69858.49 113803.9 93451.37 77434.81 52516.34 62597.37 57484.8 443 142.0645_3.53 7 46960.85 15646.17 14291.76 14 38629.96 15826.44 16847.57 43162.11 793 46356.93 49923.43 49967.07 15881.02 592 40323.64 49221.51 43519.07 43495.73 37399.87 3 774 54549.05 48927.64 44752.18 47960.39 35578.68 48606.07 44710.49 40659.38 52543.4 45834.5 41824.72 44156.27 51155.68 42584.56 7 142.0854_1.36 18 32329.38 36923.22 46719.3 0 32699.02 21264.51 74296.87 45884.46 26941.32 48905.2 1218 44234.65 34755.98 51205.52 42449.18 30981.65 40112.45 42266.18 30921.57 22 15097.27 32652.74 21766 29794.12 32881.61 32403.69 78381.46 47737.63 36687.07 33956.14 45937.88 48410.47 49764.77 41248.86 40278.65 0 144.0798_3.54 19 154144.2 137844.5 159834.1 12 207282.5 129535.9 129955 180857.4 124601.4 170983.6 179306.1 224476.7 146774.2 100935.6 167953.5 194177.8 164112.9 185224.7 171578.1 21 128772 259788.6 159216 147041 178462.8 167367 211927.9 182385.5 178634.5 177349.9 184570.6 205294.8 175866.8 182404.7 176407.9 22 144.1015_1.05 23 194200.4 373754 251400 13 102091 109306.2 91668.88 139050.1 57826.36 61603.45 29442.85 655853.2 38306.14 74478.78 108757.3 71444.23 339162.2 221767.2 265306.8 32 430437.2 1686224 54706.57 127642.1 598089.9 163100.5 98757.34 163312.9 60233.38 227954.2 608586.8 65168.56 247692.9 345975.5 328703.8 26 146.0597_5.06 6 34725.52 93134.98 68410.13 10 54 67804.6 62 164 11 43 108 133209.6 263 23607.97 274355.4 20 93561.77 37040.52 69400.38 10 395978.3 98882.13 289061.2 14 247 67 28 50298.62 115517.1 16615.51 52 49 36500.11 97773.89 78702.5 7 Acetylcholine; LC-ESI-QTOF; MS2; CE_146.1167_1.02 16 100101.3 108458.2 101446.8 17 101763 63122.16 98857.19 83384.66 98262.61 107422.9 114798.1 91312.57 104562.1 92818.14 84955.57 92993.59 95519.02 101450.6 98429.45 14 88596.98 6718 65150.71 84602.21 100815.1 70358.72 76632.21 92887.03 75997.8 84393.34 92265.04 95283.45 96761.88 85852.14 92751.87 6 147.0645_12.91 109 23776.75 26054.98 22549.99 94 20977.72 22327.02 23386.09 17417.47 20900.52 668 17324.14 21712.18 15883.98 22888.76 17790.51 22098.53 22956.25 29108.23 20242.76 141 18196.94 16156.64 17877.75 19154.03 17955.04 558 734 572 23313.77 593 385 474 37211.38 18887.71 25285.49 151 147.0645_7.07 133245.7 189067.5 213824.4 235198 121755 279268.4 303537.7 228887.8 218065.7 136457.4 148969.5 161182.7 266142.1 238117.2 158104.5 202391.1 282020.7 346619.6 213561 253544 126574.3 192246.2 299592.9 196415.1 179012.4 162630.9 189525.3 282005.9 205070.8 284336.1 215085 251523.7 404841.3 225533.2 228268.2 236503.2 109806.7 147.065_7.3 62401.54 83815.72 121118.6 135079.2 59786.74 147406.4 162415.9 101914.7 114047.4 57717.85 57368.93 92225.82 160220.6 96498.89 71369.6 106916 160268.1 156831.4 107770.8 149126.1 59880.76 117565.1 142154.3 80374.58 61850.57 64386.55 83922.84 158832.8 85163.73 132865 108633.7 168730.9 196888.6 117991.8 149436.3 133618.2 57281.41 Glutamine; LC-ESI-QTOF; MS2; CE_147.0757_1.01 180 85102 64094.66 70197.01 129 52893.11 69618.55 61223.98 76535.7 45172.78 98462.78 53345.18 83847.29 59178.4 89141.23 57949.27 107728.9 52711.87 95443.36 77275.54 261 73020.81 92835.97 49923.88 62635.38 90637.11 65375.85 63773.58 88773.55 86059.87 77772.34 72224.23 79325.27 83853.52 62413.45 78483.8 286 Lysine; LC-ESI-QTOF; MS2; CE_147.1122_0.83 16 26590.51 17618.5 27148.63 25 22999.31 28492.04 16412.02 24608.24 21433.77 20342.53 589 34759.46 17535.62 24897.88 22980.05 31858.92 19478.32 24517.82 26606.87 32 21621.34 30490.21 26118.5 27693.87 26561.15 44171.39 19063.51 32495.53 18075.59 30926.6 26437.5 25804.51 27150.21 24321.42 26151.5 22 148.0421_1.38 19 66029.19 125133.6 88717.61 17 79345.72 74643.41 125252.4 88679.87 255855 80372.3 146231.2 82018.52 114365.6 99420.48 135537.4 102960.9 145887.1 64216.31 100695.8 14 113562.1 247770.7 83873.55 87181.36 111215.4 111653.1 130366.9 72514.7 99157.69 49185.57 171006.6 101415 129680.6 147773.1 105065.6 28 Phthalic anhydride; LC-ESI-QTOF; MS2; [M+H]+; CE_149.0225_11.99 712 44094 33442.22 28701.16 789 32113.75 28518.36 41199.16 40419.25 34900.82 57145.29 45769.57 34988.37 36081.74 31374.34 33299.25 33202.3 43963.05 31038.88 43009.87 28179.69 39694.46 62332.92 31956.22 56931.82 38207.08 43176.65 35735.3 47846.66 35517.56 31926.57 41246.84 33579.25 42339.44 35004.61 34883.58 31009.09 149.0593_2.8 17 99884.57 170129 123443.5 17 150041.7 96071.84 185315.5 103862 132086.3 127750.6 183569.5 158620.7 213618.9 98830.09 172452.5 113496.8 171744.7 116184 130441.2 18 190386.2 154609.6 126982.5 206360.2 99014.1 94812.28 168650.9 97610.09 118406.4 97925.34 156420.8 105754.7 105006.5 182304.9 158597.1 32 Methionine; LC-ESI-QTOF; MS2; CE_150.0581_1.37 13 395378.4 252610.4 2752.365 0 1139.005 353254 461 369986.5 179341 449690.6 159181.1 584289.3 279925.9 -909.1011 205868.5 383474.7 297267.9 405323.3 304960.9 32 195712.2 349133.6 288120.8 252022.5 286925.3 441178.6 261845.9 367119.3 437636.6 403464.6 310865.9 -1172.317 398045.8 261669 363523.2 11 Oxypurinol; LC-ESI-QTOF; MS2; CE_153.0402_1.38 12 39565.49 49044.89 48955.4 0 58860.44 48259.44 63931.69 42963.68 47850.07 39504.88 40520.81 20785.6 54653 57477.54 46532.9 49620.82 57307.84 43133.31 54559.48 17 44907.99 90407.98 64075.27 63621.76 44274.9 49534.38 33276.82 38655.16 28360.47 58694.27 51619.34 39421.14 51272.75 54366.64 43807.44 16 153.1266_12.91 53 22407.01 34535.56 30395.51 27 31932.58 155 47345.01 566 38936.2 37587.71 34646.08 24118.52 36315.36 44229.89 24208.01 47311.23 36529.84 18226.44 26886.86 47 36408.71 21379.81 35913.98 49703.55 36298.65 24433.21 22725.26 28712.25 625 31368.14 47298.1 376 26735.9 35657.38 31096.37 82 156.0419_0.95 119 521703.2 286918.5 458777.7 126 436530.6 404602.5 317528.7 374424.2 261195.5 467510.2 254331.6 780457.9 218851.2 636086.5 329653.9 532710.1 403152.8 503473.9 425421.5 44 338275 299904 486536.1 345916.3 420270.2 648209.1 472184.9 513538.9 668380 521748.8 361162 375837.6 494587 412276.1 448088 105 Histidine; LC-ESI-QTOF; MS2; CE_156.0758_0.83 15 21571.98 17214.88 20193.72 20 18128.14 19616.86 18649.59 23345.69 20498.92 21361.17 19668.69 22835.81 19123.21 22756.09 16089.6 22105.59 20638.46 16370.92 13493.13 17 18024.52 18024.46 24333.33 12497.74 18367.63 19126.95 18438.71 22666.66 17278.48 26887.37 22105.12 25318.08 22198.47 20772.48 19003.22 20 156.1371_1.33 48064.7 33839.09 37248.89 39066.49 34742.93 38721.73 34574.92 38411.36 20620.41 21952.2 23470.99 25001.7 41514.96 39898.23 28551.43 26536.43 32816.24 50553.71 31553.95 35445.84 419 33563.95 45812.71 37425.04 27342.55 27728.63 32042.94 44997.73 30299.82 35980.58 36236.07 42169.82 45568.34 43334.2 40861.48 40143.31 18035.72 158.0393_0.96 21 45613.48 22572.07 43065.46 17 33888.44 39416.68 27388.49 32208.31 21853.05 40114.98 23249.84 70157.97 17527.31 52612.07 29241.32 44454.86 39977 44213.32 38355.75 8 31586.39 1200 39182.54 1892 40329.55 52649.05 43521.29 43074.71 54519.7 44897.57 28463.16 30234.04 45951.48 36418.26 38594.37 24 158.9609_19.62 590790.5 672439.9 687962.1 685665.2 735900.1 730967.4 674306.4 711280.3 754963.6 643061.1 752325.1 681136.8 761217.8 743712.1 800019.4 595296.8 588145.5 678096.8 707731.9 765725.6 770214.3 632943.6 652228.9 671939.5 749735.5 684895.6 694991 764632.4 733148.1 640828.9 747161 648412.5 693375.4 663197.7 794655 756875.6 806607.3 158.9634_0.87 228 250511.8 279883 259711.1 194 252217.8 227348.5 281555 286893.8 242507.5 250985.4 289888.6 255552.1 286378 265008.2 271585.2 259947.4 280652.4 255357.4 265155.2 43690.16 299019.3 250242.6 288757.3 295494.3 263398 262777.8 316065.3 312240.6 281020.9 279540.2 303769.8 278157.5 278870.1 278386.7 292938.3 152 159.0758_1.02 159 23350.16 54951.1 38883.22 222 62192.95 71894.36 32555.16 44613.17 26941.07 41097.04 409 38142.56 261 26160.27 27663.91 64343.38 55631.38 48383.2 28879.09 152 69426.59 29916.24 26499.07 27213.29 30515.41 28768.3 36090.99 39987.35 55822.7 40480.23 31291.88 34237.38 42975.59 29107.31 30816.82 271 w/o MS2:MLS000069473-01! M+H_159.091_3.54 19 179282.8 241842.1 215168.3 15 451316.2 149428.3 358052 212182.3 349091.5 198056.6 205978.1 278045.7 315174.9 116582.8 197391.1 218286.1 280597.3 205456 220434.6 21 141424.8 285855.6 264140.8 170050 206012.4 195399.4 236982.8 211575.8 211706.5 199839.2 203669.4 241696.4 207890.4 258776.3 240029.7 16 160.0454_12.6 310 18423.65 21008.89 22182.17 311 21048.86 20283.9 27594.57 22596.28 22620.05 21969.61 20270.9 21118.15 23570.58 25484.6 23121.49 22668.73 19980.62 19427.88 21610.48 374 15402.65 23209.78 17883.59 20099.52 15832.57 18431.45 21642.6 19809.5 22900.18 19630.47 25743.77 22814.04 21572.5 20778.49 25983.11 524 160.06_1.13 17 2440893 2669621 2639960 38 2517791 2757604 2632369 2592997 2459589 2621446 2414011 2608037 2395980 2161616 2599734 2373092 2468926 2785419 2592852 108 2773745 2588655 2133179 2649948 2464236 3104975 2297019 2490921 2538453 2566393 2656657 2750411 2681000 2498711 2683865 95 w/o MS2:Pregabalin M+H_160.1331_1.1 13 207804.1 123308.6 203307.8 7 181993.6 178275.4 184786.4 193734.5 150249.8 180277.8 64154.9 269629.8 112233.1 177249.8 144470.3 147869.1 147784 203612 170148.6 8 176537.8 152719.7 102406.4 133891.5 165899.7 442729.3 192141 276363.1 91355.02 249995.1 199024.2 327748.3 209615.9 162355.6 191342.3 7 161.1317_13.03 59 22616.26 39958.72 31343.28 41 129506.5 75 188 72 82 138 33151.38 92 93 64 30150.46 56 33030.02 17856.99 29273.76 21 877 51369.3 65373.06 53495.64 53 26 100 177514.1 77 31 41 114 18840.03 32919.82 27076.21 66 Carnitine_162.1123_1 34 1459935 1683569 1548762 17 1593085 1193825 1769496 1327983 1434396 1697797 2566864 1486056 2345801 1018346 1451417 1638307 1573153 1472701 1445579 27 1826199 1181580 956877.8 1330119 1593568 1618265 1067970 1129892 1291487 1338511 967064.3 2081003 1700086 1347650 1563084 9 164.9294_0.92 13 87625.84 84248.91 93442.11 26 106192.3 82752.48 88578.24 95151.98 89216.62 76802.57 90937.2 85380.16 99884.01 114531.2 95707.52 93156.11 94362.05 100035.2 102165.9 21 90065.11 103839.3 97425.02 86847.38 117000.3 80901.2 97571.22 134015 89175.16 99373.89 95659.37 92983.84 105845.9 100699.5 100984 28 165.0752_7.3 314115 419143.3 620385.9 673966.8 330303.8 754451.8 849009.9 523820.2 592605.4 275522.2 274603.5 491460.8 821581.4 518963.9 400498 545953.3 802643.1 839082.4 561230.1 800703.1 292628.1 601757 773937.7 424249.4 341528.7 352414.7 435824.7 792092.6 447792.2 701562.8 569944.8 841130.3 1084815 682295.8 856562.4 717193.8 314128.3 165.0754_7.07 665733.6 996167.8 1039789 1172998 571697.4 1349887 1591920 1202252 1112014 664927.4 761374.4 825896.4 1329438 1261195 796119.2 1061553 1802454 1855345 1097617 1300321 632547 980761.1 1510681 1045860 885196.8 843645.6 939118.7 1450124 1039867 1469397 1059896 1267830 2186436 1146132 1122873 1204012 571561.8 165.1269_17.26 83 70771.12 96774.88 116687.1 58 103487.8 68 66716.76 504 162183.9 52950.54 465 547 80239.7 155027 76114.86 139003.2 83357.3 58403.65 96393.02 123 103784.8 60060.13 135059.8 203444.3 95255.45 485 308 49966.45 547 60042.25 42387.38 547 48817.08 82280.94 103844.1 70 165.5717_2.8 4 24089.09 41973.49 32665.99 0 34464.22 24761.53 49841.2 26746.5 32937.29 31958.28 46446.21 37371.25 50700.38 23904.39 47301.06 25790.53 43064.54 26477.47 37009.01 4 54595.4 41461.44 33218.39 61204.63 23117.83 26638.66 44303.52 22560.94 29117.23 24021.4 37348.07 25802.9 23495.83 43764.84 41612.97 4 w/o MS2:MLS001074870-01!6-O-Methylguanine M+H_166.0714_1.35 0 22054.52 18821.08 31251.62 20 30151.55 22101.54 42276.02 30423.87 24515.7 28132.88 20176.08 693 22448.2 26943.32 22766.09 9659.385 25281.36 24062.18 22284.49 27 26757.55 1101 37675.17 23991.97 2324 27953.25 24200.96 20927.2 1554 22171.74 19841.44 20084.15 24738.02 25723.64 26729.7 0 167.0695_12.89 39030.56 41896.25 31160.34 29023.13 45945.82 33263.96 28110.86 31502.26 28961.37 30798.27 26366.51 48022.48 26021.03 31617.43 38056.64 27489.71 41790.71 32134.43 18362.76 41589.64 37174.13 43408.29 36784.86 42801.77 23140.78 28364.46 43115.38 34965.15 30882.26 24627.03 27580.48 36490.75 28025.63 32102.62 35028.95 30402.01 41089.31 167.1038_6.65 33101.56 38253.45 38414.84 40847.11 34489.86 35083.64 37439.65 37273.36 38515.97 41886.3 38259.05 43274.57 41724.09 47322.37 44034.59 41437.24 44879.6 41962.44 43050.36 45672 35968.24 44558.68 45168.54 40595.58 49591.06 48963.34 44440.06 44674.16 51220.98 50434.58 52874.83 57881.21 47624.32 53585.46 50823.61 54409.18 51417.52 167.1421_13.34 60 35844.23 42688.29 30426.6 50 64100.15 554 39728.02 527 30244.07 317 32595.87 598 28000.77 37638.34 392 31423.19 33353.31 26270.31 36530.26 91 54767.16 47866.86 407 51525.79 69072.52 35956.51 265 36176.72 459 35470.27 29412.35 27513.02 28105.65 36439.79 30218.15 189 167.9165_19.65 415 60383.7 70495.57 70191.23 64570.61 335 70566.22 72545.88 63158.58 295 63040.48 78596.75 63150.62 70177.24 468 65004.5 183 57313.91 64015.77 68926.54 74496.85 57557.29 66753.63 80143.31 84881.91 51816.43 75495.22 85675.55 94784.95 82203.2 481 76790.2 257 103878.3 70563.59 77460.96 101166.4 Uric acid_169.0352_1.3 44 560573.8 507813.1 759944.1 0 710370.4 624012 812791.5 469751.3 667260.5 638374.4 7950 406536 387607.7 646525 610738.2 7703 602012.1 493332.9 591593.5 51 321903 613583.3 666099.8 533184.6 363872.7 593756.5 403668.8 585735.3 441014.7 451848.4 396559.6 390067.3 689193.6 479906.6 524911.6 0 169.0511_7.29 96081.77 122862.5 138696.6 133096.5 89239.96 134858.8 146163.1 118423.5 132986.6 81339.92 89169.08 111408.4 149275.2 123329.3 101363.8 111631.7 158708.6 138049.9 124845.5 130644.6 88632.66 127768.5 150541.1 104688.8 95279.25 81783.66 109223.3 143125.2 105344.7 136019.6 126231.5 157491.9 190648.5 134649.2 144693.7 141586.1 89732.13 169.0514_6.92 54166.71 71853.26 86624.48 82996.88 50478.24 87557.65 92096.34 1359 72139.36 38660.24 40536.53 61326.93 97140.75 77233.43 68711.52 58236.67 111513.7 85144.88 69627.6 72922.45 48588.12 73110.54 87983.63 54838.22 50987.48 41525.61 63316.17 95354.95 57660.97 91507.18 80235.56 95463.99 109122.2 77953.5 89115.63 94256.82 50838.18 169.0515_7.71 37433.54 56347.78 72906.2 65939.39 35874.25 74502.73 81676.34 2303 54955.85 1509 27828.65 51060.34 75435.54 63220.82 38404.98 46620.84 75763.17 73210.63 58532.28 73975.91 32793.43 56697.45 76392.47 42438.7 32042.32 30919.89 45306.91 83794.73 48753.26 71018.77 60330.45 95885.53 99622.52 65076.02 83834.48 73965.63 37459.33 170.0596_3.54 4 82298.23 72022.3 79012.04 4 109737.4 66026.71 79808.23 91182.32 62333.87 82439.04 92358.98 115399.7 69873.26 45285.91 81582.45 99994.3 88697.82 84750.47 79079.89 9 66752.34 126275.2 81783.45 77546.69 94639.23 85427.73 108654.5 94044.77 92274.51 93111.92 93899.07 101687.1 91569.51 85853.45 90669.02 9 170.9269_0.79 15 17599.15 20306.84 20594.94 32 16946.81 20430.52 19177.99 20340.63 18648.93 21115.13 17402.05 19830.14 19004.27 19540.56 21402.72 21985.91 20338.57 22187.96 20355.2 13 20202.65 19148.24 21923.86 19763.38 21063.25 21609.79 23468.04 24536.92 24336.39 23390.31 21356.24 21827.29 21994.13 20963.85 23925.31 25 172.1324_1.4 308 24235.49 32161.92 35212.9 369 30593.18 32152.03 26035.22 33831.89 21620.78 664 16542.38 31252.21 21777.25 28708.34 1219 15750.16 36566.66 26337.6 27102.73 269 40798.65 22498.54 26639.99 31731.41 311 19439.89 33246.66 20331.38 22204.35 23063.33 25370.53 40318.76 25977.44 38482.48 31450.4 137 174.1482_1.33 211808.9 288713.5 376384.8 365651.3 214902.2 320136.1 335655.3 313955 251043.1 173621.2 164898.9 224790.6 342538.6 258916.6 252126.3 221799.6 311884.1 405651.3 286498.9 317862.1 153464.9 305027.9 359509.3 249386.3 252537.7 273172.2 243879.6 387596.1 236674.7 340744.5 268654.3 327206.5 47405.71 331152.6 393124.2 332862.5 182686.5 174.9373_0.87 20 97589.08 113535.3 99229.08 16 104802 87740.64 114516.4 109044.5 94312.84 102712.1 111428.7 105179.6 108757.2 100635.6 109407.8 95926.54 107253.3 106453.3 109507.6 30 117127.6 108492.9 113437.7 117580.5 102462.5 116190.2 114074.9 107888.6 108976.2 115589.8 123225.9 101759.4 112571 104752 115048.6 26 174.961_10.16 18193.08 19166.79 20145.3 18997.91 19211.55 19575.23 19666.31 19708.46 19152.42 19114.83 19195.45 18549.59 18085.33 19185.12 18944.45 19576.29 19535.92 20135.56 20817.48 19797.9 18445.13 18773.79 20101.38 20660.5 21476.45 20005.74 19712.39 19440.23 20862.35 19331.61 20489.6 20515.24 21816.25 20218.76 19132.59 20935.06 17998.78 175.0067_8.56 45341.85 47272.06 40363.55 42789.76 45470.41 42645.84 43106.23 40400.45 37617.41 42997.81 42598.54 42922.87 41551.3 42945.09 42207.41 41948.4 45406.78 41848.47 44498.65 43308.1 42955.99 45067.38 43718.66 42371.54 43285.93 39581.1 46779.3 43635.61 43513.68 44244.64 44790.81 49173.98 44022.79 48610.53 47001.48 50319.38 47955.96 Arginine; LC-ESI-QTOF; MS2; CE_175.1183_0.97 81 210653.2 150992.9 174017.8 67 126173.8 206562 125485.4 273027.3 107316.9 200866 85083.77 308979.2 118008.7 204370.6 125061.8 273681.8 139979.3 223882.8 170715.1 19 182258.8 157700.5 115464.1 156966.5 178861.6 217507.3 141584.9 249644.8 175898.5 221966.3 155819 219709.6 236459.6 122887.8 188265.4 40 175.1467_17.26 8 33864.16 48739.14 63753.02 44 51617.64 135 35322.1 236 91107.58 289 416 371 50931.54 90534.98 41463.97 75796.34 50289.08 31876.63 56160.53 142 56195.36 646 71328.76 111844.9 54197.82 192 218 32781.63 297 36184.01 669 222 26486.96 40818.71 50425.73 65 w/o MS2:MLS001066408-01! M+H_176.0703_6.98 25 84463.81 149988.7 117743.5 43 151453.7 122817.2 131218.3 77118.3 88651.25 94465.05 197783.5 95077.25 425007.2 46615.14 480608.3 44855.61 146677.5 78579.99 117750.9 63 89953.57 122257.3 103699.5 29049.87 50602.01 151271.6 76148.7 116584.3 92785.84 35019.99 41080.62 62205.24 87550.65 148431.8 127341.1 56 179.1419_17.26 68 89506.58 124374.1 145448.9 70 129892 82 85753.6 50040.61 225186.1 60428.16 435 416 130918.6 206478.2 94667.18 171812.5 117716.2 77843.96 120109.1 198 150702.8 72138.47 168214.8 297129.6 128522.4 61461.8 494 65695.07 417 91437.41 68128.66 500 69405.77 105670.7 107213.2 146 179.1422_13.48 41 25631.08 30940.67 29086.15 16 23959.12 115 23452.61 301 29498.64 683 477 502 85630.4 36010.02 635 76127.19 26828.29 25377.98 25431.43 32 27435.07 622 561 42929.86 37914.95 489 275 26198.68 356 25767.7 23092.1 153 24358.66 25407.51 25103.71 37 N-BENZOYL(D5) GLYCINE_180.0653_4.56 11 121008.3 38265.88 81313.52 7 49640.02 46371.75 524 248134.9 28264.47 71683.16 24346.33 46842.95 47386.29 66436.55 70997.81 83771.94 43143.13 124385 92866.39 15 20561.46 66659.75 135313.9 29066.22 99572.98 345542.8 239 217151 141581.7 92721.71 15480.29 97942.95 130277.5 42503.85 96805.56 12 180.9029_0.92 17 43087.63 53310.98 52047 11 52037.13 51440.25 40287.74 52433.37 37447.77 44889.38 29410.68 39331.48 46455.22 60403.56 50637.21 45704.08 41413.48 51781.84 50008.85 12 38798.65 53618.71 50112.43 33308.8 62051.26 32792.42 42113.12 56358.77 46693.57 55036.27 46637.79 40259.95 53208.23 44850.28 53987.34 31 181.0257_1.61 38581.89 36770.02 56096.82 42036.11 37683.13 38737.95 41628.82 42350.42 35128.51 40856.42 26785.81 35730.63 48959.24 33524.04 35934.61 47383.25 41396.56 57409.9 37180.18 44139.1 31369.01 47368.21 40482.2 30424.12 26765.25 25984.71 31988.27 48573.21 31506.37 48377.21 33753 63784.54 43542.11 35462.83 56318.86 44450.96 38420.8 1,7-Dimethylxanthine_181.0717_3.5 29 136136.5 168224.7 146247.9 22 105148.3 269239.3 665981.8 329799 25941.92 125352.4 441465.4 274 388717.8 22 45 76232.4 201608.4 137226.3 160877.8 40 434778.2 42 42 45 300 615010.4 174 38 138 20420.11 77 16652.68 118205.1 170659.9 146842.2 32 Theobromine; LC-ESI-QTOF; MS2; CE_181.0719_3.05 24 36797.13 60862.52 50067.77 14 54730.46 41343.48 223035.8 132920.7 21585.89 20580.79 159581 428 100923.2 53 234 32271.63 61564.29 38146.55 53448.47 14 143010.8 364 23 68 188 208235.2 357 18 93 20990.27 50 62 40503.15 69527.41 53097.66 26 181.0858_10.55 63 643857.6 449824 598787.2 33 333131.8 620754.4 527857.6 90730.02 856872.4 25363.82 602938.8 925043.9 1074590 288852 150862 548752.8 483983.4 644866.4 551516.9 69 685383.1 490638.6 162434.9 167976 602419.4 362738.2 634453.9 2137034 656800.9 384595.7 90962.98 462505.2 707231.9 484534.3 621664.5 52 181.158_17.26 54 44536.21 66342.9 74323.39 63 65573.66 169 54277.71 251 98262.94 427 377 757 65226.95 101182.9 50639.29 75322.09 51588.54 41578.32 66417.55 120 76805.84 37717.48 74672.02 123692.1 63041.02 462 448 486 531 325 682 303 36621.89 60172.8 60637.72 68 181.1584_13.8 128 37662.59 160873.1 172687 280257.7 47228.24 156287.8 40606.77 41059.16 74991.82 130886.8 72404.27 555 70985.98 97262.39 272294.3 183629 226149.3 55954.59 54419.45 2050 41498.98 832 90337.08 262369.9 170557 164785.8 896 45745 101577.6 55055.54 803 40232.36 42794.88 116187.8 59300.1 2063 182.9622_0.79 44 152704.3 139197.4 144626.9 73 127119.8 150056.5 141154.9 141852.8 147715.8 171973.9 127236.1 151218.8 150992.7 202368.8 148345.9 164921.7 142909 173764.7 160202.1 77 153593.8 168910.9 144489.9 155158.9 198675.7 181053.9 143526.3 166043.3 177789.3 158792.9 127377.5 154354.6 168872 153884.3 164137 52 183.0103_3.8 4 28717.7 31103.84 28206.79 14 34855.33 30455.53 34904.34 702 34975.04 36640.56 40774.85 30619.41 39771.28 39309.6 18417.74 24722.28 32003.5 28002.21 29415.12 14 24471.82 494 29154.41 396 41571.05 489 23574.43 677 32788.93 670 366 27020.08 29402.53 27662.22 31031.28 5 183.1352_9.27 44717.4 43172.36 46373.84 46736.94 45496.27 45884.48 45509.55 44528.52 47592.33 46028.64 47546.52 48362.5 48289.89 47690.59 51218.16 53389.69 53086.47 53909.88 47980.75 48589.86 46772.95 53410.16 52660.02 53615.36 56284.63 54030.25 52398.67 55258.74 55349.89 55586.81 60112.48 57500.42 63902.12 58453.69 60420.49 67751.14 61524.42 184.0486_7.07 32044.11 48404.03 53655.8 48301.73 29717.53 53007.68 49327.68 50163.5 40584.86 34164.62 32536.67 48740.09 79676.59 45699.6 33635.93 41629.45 529 42978.64 45229.79 47435.42 29276.07 53095.39 50118.21 36845.1 30542.36 30347.43 48142.22 58393.56 38300.89 46766.36 38878.59 1961 61096.25 47600.9 71352.22 53015.2 35226.17 184.049_7.31 35531.8 55866.61 76349.18 69945.59 31743.11 69092.96 79957.3 44834.02 48155.26 25105.06 26300.63 46002.79 82687.78 55727.12 38542.58 48565.48 83171.13 74791.01 54192.64 68363.11 33079.54 63660.88 79130.43 45577.01 31077.61 26199.29 44881.47 74999.45 43605.96 76251.07 61962.54 84803.75 103467.1 60794.68 75270.79 70748.84 34697.14 184.094_0.97 52 94692.6 73643.86 117579.3 51 125965.6 40010.43 193443.6 27244.35 157686.2 86973.82 105942.4 138072.7 99422.38 60908.48 120123.1 80875.16 133464.4 94949.81 119680.6 39 47429.98 123505.4 121044.2 37746.41 159738.8 165465.5 115731.9 86024.73 101961.7 175185.6 118002.4 228497 74503.55 170122.6 113945 60 184.9596_0.79 10 53109.13 43581.11 52003.79 25 40306.52 51692.28 49305.81 45276.98 51209.08 57203.55 40904 46999.64 50485.5 68028.78 49252.89 61814.18 46974.7 57643.44 57486.4 28 47937.98 57020.46 52508.61 50630.31 62288.21 58655.23 46650.04 57681.91 55523.39 56019.68 42060.48 55119.25 60955.5 50092.19 54605.54 25 185.1193_17.3 706 177210.6 214212.5 273895 380 222052.6 143194.8 169228.1 153554.8 245265.7 160115 109530.7 133847.7 181881.2 251469.9 173727.8 205475.8 202545.5 151963.9 229139.5 529 185418.3 158018.4 1129 1303 143327.3 120781.5 103682.3 155299.1 88519.34 153638.6 126714.9 125864.7 138276 196833.1 229044.3 216 185.1283_3.45 15 292336.9 221832.1 242452.1 11 97583.3 283722.2 175878.2 195096.8 160195.4 357871.2 246495.1 247705.8 164387.7 205305.6 226142.3 209467.3 211952.2 263682.1 213309.8 12 235669.8 289138.3 321983 283017.4 277249.8 301135.3 246854 196788 233531.3 249327.8 179548.6 269503.8 224973.3 203557.5 -2511.509 12 186.9218_0.79 27 16580.92 19561.49 19090.63 29 310 18890.04 15694.7 17918.48 339 17440.54 19682.67 16337.63 17277.69 16205.13 21103.21 352 14818.73 19200.36 17130.05 49 19008.67 20916.71 17093.2 21388.56 22609.4 261 476 368 22614.65 16196.51 20102.15 16326 22577.21 14628.13 18120.06 36 w/o MS2:Carbimazole [M+H]_187.0578_1.03 27757.17 97685.39 76817.99 92417.08 28190.7 206921.3 158315.7 217043.2 184823.1 191367.5 213503.5 142238.5 64116.46 145662.9 141357.8 47928.95 149449.2 201976 107677.3 194789 23772.78 206069.4 144529.8 86467.79 188060.7 164915 106436.1 184704.1 165305.6 176987.5 134256.8 1285 202605.6 201204.5 137492 185634.7 29451.5 187.4867_3.54 3 54103.48 47196.41 48400.89 4 77314.43 39465.24 49709.24 59959.64 46266.85 57768.04 59954.09 70583.23 50675.04 33379.14 54191.93 64177.56 47804.5 61227.73 58700.72 4 36728.57 86701.27 54990.7 46824.74 60604.39 51623.86 67289.84 57286.47 54034.84 50406.78 52316.56 69220.32 57061.07 64647.72 60166.84 4 188.0677_2.8 8 40370.18 46158.35 36739.54 4 69835.72 43803.3 81766.45 50349.24 63544.76 56092.19 46053.19 72405.41 100952.4 51206.4 34979.7 54489.6 51181.53 53508.97 60722.86 8 85657.75 51503.91 64097.85 81163.8 48839.14 46452.75 72332.51 47794.29 59894.93 47862.25 76131.47 51067.24 55799.01 80348.11 82691.67 4 188.0703_4.06 7 174994.7 195668.6 190121.8 7 133224.2 145565.2 270080.5 110678.1 287242.7 388559.7 106996.6 203915.1 124818.2 104130.2 302688.4 139413.2 212675.7 177992 187595.5 11 181241.2 179411.6 81804.67 108942.6 116849.2 164076.1 248961.5 145440.3 81300 234405.2 399817.1 256842.6 189289.2 221488.3 208614.9 4 188.0708_3.54 15 3679784 3701936 3594083 16 4755953 3042796 3513482 4139149 3192266 3989474 4206249 5185289 3494817 2611295 3969580 4255380 3918588 3878287 3967589 27 3008010 5252097 4043910 3484521 3870118 3889332 4842839 4362511 3836338 3583554 4332744 4320991 3844415 4169864 4272244 29 189.0864_1.07 43212.38 296118.7 431865.1 383277.2 36177.52 425170 286850.2 460507.1 358956.3 84252.83 365404.9 411917.8 319694.5 123211.1 344378.7 469475.7 64976.99 417345 275968.1 413602.2 32603.15 89292.43 83260.88 406638.3 118554.2 338926.7 331571.5 519731.3 304531.7 350776.5 168061.9 463994.3 304950.1 365053.5 398401.9 435273.4 38224.79 190.0861_8.33 8 570608.8 74176.03 361875.4 13 38293.57 475978.6 130328.5 722358.7 87605.23 721116.8 74530.54 77603.34 63565.68 325856.6 27461.35 359481 75904.39 587772.6 360958.6 9 23253.82 161551 46242.41 141384.2 545304.4 1400985 31691.25 628650.1 754876.5 351234.8 82185.51 564622.4 617821 81737.65 373360.1 4 w/o MS2:MLS000069750-01!8-HYDROXY-5-NITROQUINOLINE M+H_191.04_0.93 13 196472.3 178505.6 201119.6 13 140873.9 184501 196728.7 207784.2 139076.5 195287.3 127643.2 252281.8 160505.7 260874.2 155922.5 236878.3 186881.8 233639 206039.4 26 179727.3 244380.3 194709.5 196348.7 275986.3 261916 213774 291179.2 255705.1 273216.6 254709.8 236042.2 265427.2 193997.9 229942.6 20 191.5626_1.32 20059.3 28976.2 33693.28 35050.21 23836.91 36418.5 37554.66 35605.36 31322.86 16482.47 19462.36 26716.5 39273.38 31394.31 28425.1 22213.45 29651.31 38850.94 33107.13 40523.8 18483.05 30520.47 33682.57 25557.62 29132.43 27868.89 26778.73 48685.9 29001.85 35875.25 31639.55 37325.25 43825.11 31347.16 44541.36 35541.29 18914.06 191.9875_10.16 31455.01 34651.61 31675.17 32881.44 33659.25 34331.02 34213.59 33556.13 34515.76 33695.23 32092.7 33908.68 31474.24 34549.25 34984.43 32750.68 33367.46 31695.96 34470.41 35448.15 34676.38 36015.71 35597.34 36686.8 36168.47 33720.39 35415.24 39209.48 35399.31 36512.29 37046.86 36330.57 37357.56 36308.84 33549.86 38977.81 33035.85 193.0857_8.88 24 48482.22 26806.54 39288.84 33 18 107153.5 60 322 86 129 68 217 30 186 179692 70 28386.68 47130.76 39174.23 41 78564.01 104 156 41 354 130 16 52802.09 56 17 46 382757.5 50965.37 28760.73 44188.75 47 193.1536_1 14 37987.48 46343.78 43972.55 15 55559.84 42979.58 918 44584.14 32368.85 41827.45 31328.62 44449.72 22715.86 27829.86 71004.66 33327.79 28006.63 34061.66 42913.3 3149 34953.01 21087.03 73245.3 49787.86 18028.34 23034.4 20031.43 76042.58 54915.52 22603.89 1184 39739.88 43031.61 34119.19 39270.18 44 193.1591_17.26 38 80745.7 107399.3 128779.7 98 122238.7 283 76170.84 612 192428.7 55145.21 709 160 95402.72 183283.3 83877.84 153168.4 99943.44 65429.92 109116.6 127 131922.9 63858.92 140168.2 249084.7 122134.8 45555.47 399 56278.72 321 74495.02 52125.6 804 67318.56 98100.61 109587.9 109 Caffeine; LC-ESI-ITFT; MS2; CE_195.0876_4.4 31 89770.55 491650.9 322572 19 92962.4 318817.9 1984491 336642.8 22875.46 160141.4 885129.5 127 858199 23 29 31159.13 535736.4 99476.47 305991.8 29 1019572 40 89 24 184 310559.4 139 29 67 627 60 101 115822.3 549031.1 324946.1 28 196.8649_0.94 5 40211.6 36066.18 39314.48 5 46465.01 45021.26 36253.31 46304.12 36594.81 38230.56 42486.71 36668.08 42691.57 38071.6 43831.31 45516.94 46330.46 41274.66 38451.07 5 46080.52 39041.81 48011.55 42234.85 48542.77 40076.2 45479.73 48974.28 39151.51 47217.96 43076.57 47880.67 42911.05 52557.73 41994.45 5 197.1006_0.93 5 57850.65 36223.69 43135.19 11 34518.27 56800.46 25511.45 72476.29 29845.92 57451.8 19587.74 90208.88 29375.74 56742.09 32623.29 72534.13 41180.04 70333.13 48662.13 6 44204.66 50914.51 41577.9 35076.07 61195.3 60191.96 41776.33 84122.73 56029.84 71361.77 49202.45 69612.59 68912.94 38789.13 62877.69 6 197.1528_17.26 55 50500.37 65289.23 80721.1 64 77507.74 97 42376.35 75 140694.8 217 255 155 66827.14 117735.4 50883.52 95060.59 61152.86 46085.72 74765 67 86334.64 40418.43 100436.4 180903.1 79712.48 900 154 40716.07 545 45543.29 31614.93 467 39500.17 61471.27 63329.5 97 198.8614_0.95 4 21952.98 25341.21 27301.04 9 19243.44 34514.84 26130.67 27392.36 26393.59 30323.51 25477 21034.96 25252 31509.38 25457.64 29443.16 30886.06 27228.79 30352.1 4 32584.19 22861.79 32426.57 30429.1 25927.09 24912.26 29864.23 36940.34 25046.15 27804.1 27611.74 30990.77 29579.37 32246.06 21637.14 5 198.94_0.79 123 526054.3 464705 514025.9 110 469172.8 524748.1 498052.5 469230 504764.3 534655.9 457502.3 491089.6 473595.8 608108 514298.9 529785.8 501310.5 543669.4 519239.6 126 508160.2 536011.6 530313.3 532400.4 571289.9 564130.1 506449.3 545768.5 574040.2 559275.4 485645.8 520539 574268.5 521590.4 545416.6 121 199.1307_6.8 36749.07 37264.41 36836.37 40210.04 38355.6 36521.87 35398.86 36682.94 40471.31 41674.11 43785.07 42810.9 40435.86 42914.21 42486.5 49081.19 41934.62 39752.49 45357.98 43650.75 41762.91 42699.05 44196.28 43604.95 45387.25 47236.25 48982.62 41439.05 46649.22 45846.33 47549.16 47716.57 44845.5 50535.98 50313.08 52667 50022.32 200.1449_3 47424.27 106470.4 127262.5 150725 46451.62 157421.3 72140.12 119830.9 74794.8 13482.08 350 69766.49 224342 82416.95 87338.15 27547.32 129317.4 115077.7 53200.2 84308.24 43721.48 109142.4 202225.6 51660.4 64252.56 44473.89 721 203582.2 53576.54 93394.23 66497.63 23868.01 107455.6 90319.13 117801.4 76644.27 38176.48 200.9373_0.79 24 119444.7 93889.57 106400.5 23 94830.26 104372.8 99624.73 105244.4 100123 112304.3 98629.86 104645.6 105557.5 121559.6 113016.1 113905.5 102924.5 108758.6 109068.3 34 105811.1 111726 106946.8 107753.3 118388.8 121461.4 102916.3 110128 112390.2 105989.4 98625.45 110446.1 117253.1 107959.8 107314.7 19 201.0062_1.38 24 25043.81 22132.44 22073.91 31 39819.65 25426.5 42343.91 22670.52 34615.73 29917.15 32910.73 21508.95 440 846 24912.19 31368.08 24208.3 23133.43 33625.11 0 17455.55 1021 24538.73 17826.59 28047.2 23377.08 41767.34 36328.89 36649.99 23499.6 23749.09 23967.89 26727.59 22161.14 44025.84 20 w/o MS2:Thiabendazole [M+H]_202.047_4.56 10 82941.68 28173.85 62052.23 7 34140.49 30298.55 268 176263.8 20985.74 52645.46 18299.65 35965.57 38037.76 53234.48 56910.21 67091.14 31605.48 94994.64 78132.05 15 15551.7 57139.94 102309.6 29700.6 84904.3 275708.7 194 167309.9 114507.7 77402.18 630 81088.38 110832.7 39065.45 89085.74 8 202.4216_0.97 16 28495.38 37237.11 33736.04 11 33576.29 37707.89 42212.48 27568.03 35204.01 36659.57 49824.43 26520.16 43262.05 27130.53 48649.17 31021.68 44440.12 29168.41 33173.48 5 42202.68 43014.13 38311.85 20398.66 28714.81 39346.52 42473.39 37757.87 37764.43 38114.54 45705.51 24005.35 37748.04 36579.36 45223.18 32 202.9331_0.79 19 5698.329 17787.1 20871.58 16 19765.36 22865.81 21033.63 20320.67 22315.93 23503.06 21596.95 24198.12 22100.78 25886.11 21040.98 23185.25 -21793.5 22912.99 20962.42 14 19949.86 -6753.759 21225.93 23911.21 24910.83 -6455.931 21153.53 22555.74 21275.29 21872.31 20989.23 22519.17 -13239.22 22247.35 21472.82 21 203.022_7.3 352 33069.98 39539.15 33707.85 194 40982 38326.29 35703.68 30517.48 153 228 31607.54 36108.8 41019.04 329 28052.21 41336.68 35587.63 30278.45 35376.65 363 29020.01 37099.59 30864.35 499 284 29401.85 34728.31 459 34690.61 35067.39 39608.84 44145.77 35707.59 39981.87 37750.33 323 203.0228_3.62 15 34747.52 52833.04 40449.77 15 43425.52 29029.32 31858.09 39585.68 36457.91 38571.92 50709.48 24826.11 59990.04 42139.16 46866.69 34719.51 47261.96 37013.42 42628.46 21 39614.05 47865.21 49380.93 38768.97 29275.61 37402.33 39185.25 33338.49 26994.79 38955.53 33484.08 756 30333.15 58931.95 50722.93 27 203.0527_0.97 119 3368943 3873207 3806209 67 3565933 3956382 4036923 3440195 3528235 3728687 4826840 3401278 4222962 3378816 4494837 3075906 4236843 3490558 3853868 163 3865398 4171636 3882529 2849880 3441426 3688951 4553042 3711062 3804260 3837087 4877035 3356364 3716116 4257358 3825870 152 203.1387_1.23 24 107411.3 85245.33 97624.16 23 71026.58 89433.27 104962.9 105753.1 85634.94 127580.3 56184.3 106361 80878.51 91777.34 72163.78 76517.72 80859.2 100528.9 94897.16 23 96172.45 98326.8 148991.9 84253.12 100934.7 95597.13 67827.63 82163.06 103630.2 91397.87 63347.8 70694.88 91142.19 86796.92 84270.2 0 203.15_1.02 8 71064.17 97049.88 90141.65 8 51464.24 114382.8 107184.3 116978.5 91267.28 96844.22 70298.22 61775.04 97120.98 95691.73 80813.8 90044.52 84291.4 90938.1 92937.68 0 96957.86 77766.15 82803.38 97542.28 103444 79805.23 62645.98 82282.91 98096.52 71314.53 71732.06 70935.43 86079.04 71870.52 115539.3 4 204.4604_3.54 4 18736.41 18522.8 20577.35 9 34427.13 14329.12 23288.18 20339.86 17229.45 19071.79 17885.39 25136.91 24810.37 834 20109.9 19720.91 22883.03 20061.86 22549.91 0 15645.79 24328.13 19762.51 12810.24 19680.68 19484.61 22527.2 20019.58 17745.11 18559.46 17067.09 22743.76 18209.65 21831.92 18402.42 4 204.9563_0.85 11 24836.15 25263.55 28913.97 18 26518.24 19307.06 22682.47 26141.03 22619.81 29573.77 24242.39 25433.67 26607.87 30341.93 30251.32 24829.81 27605.19 25201.06 24371.69 18 25331.1 24756.2 24600.97 27594.89 27920.39 24410.83 31798.97 32894.33 27318.25 27392.07 25494.64 27591.79 31323.31 28496.58 25205.04 18 Tryptophan; LC-ESI-QTOF; MS2; CE_205.0974_3.54 48 1654935 1673650 1587675 30 2627958 1328724 1810789 1816182 1637334 1733076 1846666 2463969 1820291 1024837 1759010 1922413 1873509 1777375 1657377 25 1304493 37755.11 1680776 1415130 1770711 1664769 2122366 1840262 1744302 1662643 1857146 1923830 1713208 1754776 1772026 44 205.1179_1.04 10 84437.44 111625.7 82189.08 6 82314.99 116751.3 110874.2 101551 250802.5 254745.7 115104.1 76429.43 104265.6 238139.3 110625 79287.13 114891.5 102627.4 95146.1 8 107711.6 97635.21 94846.73 271108 85520.42 87904.13 84560.3 61522.21 87412.31 124450.2 139772 76426.13 91777.4 115229.6 95996.96 13 w/o MS2:MLS001049070-01! M+H_206.0811_6.15 23 57050.18 68531.82 67082.95 27 70738.41 103622.7 79394.23 68018.29 52342.55 60375.2 98603.69 54550.6 84494.38 21466.08 87929 79242.34 71434.45 62113.94 71434.38 20 52303.8 78862.1 95802.37 44478.37 45167.92 84335.43 95962.95 47580.92 89488.2 39799.65 33020.6 53831.86 67388.52 75182.81 68500.73 21 206.8934_0.93 17 65087.2 62694.91 57782.08 5 60914.39 89589.23 63517.48 69841.14 113386.1 58132.78 63305.37 63783.78 73443.83 70404.73 70271.06 68032.64 70180.34 69748.22 77011.79 12 63957.03 68345.28 69380.51 68692.76 73277.66 60826.14 69408.97 75006.34 71153.24 73744.91 66260.88 76471.3 71748.53 75280.56 68526.77 12 207.0139_0.93 6 145410.8 138047.1 145145 19 119205.3 156357.8 141418.6 167616.8 76100.68 186728.9 94277.82 188639.6 137677.2 182913.9 111754.5 194928.9 132400.4 199252.8 157373.8 12 141268.7 179638.7 138644.8 160299.3 224432 190135 142622.7 206057.6 186923.2 194213.1 186357.5 192068.9 205938.1 154914.3 175587.4 20 207.1104_3.45 22 146264.9 98973.46 115784.6 16 92833.12 143240.5 80845.39 91808.92 79209.45 199457.7 148074.8 115643.6 122574.3 141652.8 118095.4 148561.8 150630.5 165510.3 146866.5 17 142324.4 187998.4 191367.1 187787.2 184807.3 173304.2 166892.6 141327 164992.7 176986.8 136645.8 190262.3 166948.5 150313.3 172467.4 23 w/o MS2:Ibuprofen M+H_207.1376_10.81 44 26992.12 48067.91 37604.39 54 35166.53 272 49954.11 351 49452.73 178 24164.33 444 52271.47 66458.63 100541.8 46593.64 50047.75 28710.34 41487.25 49 61268.69 49487.69 45932.01 116649.1 46223.45 651 99 584 559 30640.34 32607.24 24671.64 27152.88 52590.65 44089.84 58 207.1735_14.19 50 43266.57 57347.38 47065.89 27 44577.4 265 56641.59 514 92082.05 36236.7 71399.7 760 75560.98 72783.41 32408.55 90711.48 55465 34043.12 45933.28 71 78376.11 34371.54 53219.91 97352.52 64071.26 23077.39 404 52925.11 22662.37 57653.51 39193.47 20873.52 39319.73 52411.96 48032.82 140 207.1736_17.26 47 63807.06 92541.06 104904.4 118 95803.47 267 68222.88 395 169455.8 42932.87 152 631 84956.46 161358.5 78284.62 135563.1 87180.96 52825.17 91123.76 128 104547 59146.3 115944.4 236503.4 89390.02 37529.64 535 48583.3 631 60952.72 44734.56 79 49006.2 76510.03 88390.81 109 207.6065_12.56 184847.2 165130.2 158876.4 198045.8 209019.8 186304.3 210678.6 146828.1 196994.8 210965.9 203614.1 185947.9 198067.3 181510 152170.3 125342.7 207993.5 155589.1 171408.8 146205.4 166216.4 150853.4 185757 122646.5 182632 180931.7 158194.4 171346.1 150723.3 189261.5 150049.3 204158.3 129139.2 155278.4 161217.2 176499.3 213841.2 w/o MS2:MLS000863632-01!3-phenyl-2-(trimethylazaniumyl)propanoate M+H_208.1331_3.25 56 110996.1 97028.47 99690.33 42 147439.1 148680.3 97094.91 133980.3 63872.55 54635.83 23959.67 187178.7 64345.34 84018.62 132883.9 66839.99 95411.06 99452.55 92754.55 39 43506.95 230147.3 34848.73 145683.8 82199.4 108333 32433.87 76706.03 65774.15 106354.9 85912.99 62222.75 95371.13 93633.67 95093.04 31 208.8909_0.93 9 42684.08 37402.86 39133.98 4 32890.83 58649.93 44287.44 43164.04 48653.01 37943.52 42041.97 38033.96 42817.71 43414.58 43721.11 41689.38 43668.3 46201.63 43817.61 5 43070.66 40129.34 48862.75 43417.76 46031.04 39452.57 41353.32 51104.41 47520.22 44815.93 43169.25 48608.31 40720.89 43974.61 45356.26 15 208.9431_19.63 143161.4 130865.5 151102.8 126704.1 156896.8 119318.4 129772.4 153798.3 137965.6 110174.9 124372 1265 483 151191.9 1028 282 133706 152973.6 144931 126642.3 352 128904.2 712 106196.2 233 140305 140994 493 183 1006 191498.9 148085 916 167313.2 116969.1 163918.7 151 209.1169_9.28 13 41746.31 70572.27 58272.1 20 73102.91 496 24335.49 264 42593.86 51437.16 80409.02 63016.81 58911.09 74273.92 30659.64 66123.24 80635.12 43317.43 60529.2 23 100 152764.5 141 126 308 32179.46 195802.7 40205.79 6008.258 52935.87 266542.8 488 44311.3 79634.2 65140.58 41 209.117_12.5 35 255501.7 280839.8 279805.9 11 582165 153562.8 209359.7 273906.1 302805.8 94477.93 299288.1 195486.6 347067.6 328365.3 267633.4 223805.4 302688.8 245655.5 285736 50 220954.2 263217.5 331135 319178.6 129401 257386.5 349742.9 662630.4 307293.5 290928.4 143453 139559.8 248111.2 309579.2 302561.6 130 209.1533_13.1 27386.28 33460.14 38278.71 34058.26 38618.84 42843.2 28273.34 32273.15 32426.99 33101.08 1308 32669.3 32397.31 41696.74 32818.86 1347 31366.05 31255.92 29033.12 37386.54 29350.21 31321.82 39950.84 30153.03 44426.44 38060.14 34831.12 28129.66 40260.99 30972.01 27859.3 30927.71 27581.45 27635.08 30391.96 31599.2 25311.04 209.1893_14.8 50 51242.7 70060.84 66466.89 50 113695.1 124 54739.05 284 79799.74 51478.54 434 254 47889.88 104946.8 29962.66 48031.95 63070.29 47825.84 59084.19 69 62826.34 24275 235359.3 75261.3 141029 51339.7 88 54367.73 34925.97 59802.23 22608.04 309 43064.24 66437.02 67386.07 109 209.1894_15.01 54 42797.75 65190.5 53746.56 72 43562.35 67 35356.02 187 86064.04 311 70213.45 116 86525.79 81055.39 37508.61 106879.4 52287.88 32001.86 43613.45 121 76444.74 527 57417.5 135742.9 48451.11 532 119 34534.57 177 51636.64 34980.59 200 34424.63 57024.16 40684.3 67 w/o MS2:3',4',5'-Trimethoxyacetophenone M+H_211.0966_8.88 31 64912.98 37807.62 56587.55 44 16 144036.3 32 425 107 169 83 291 33 203 280937.4 50 41109.7 69881.38 56182.96 37 115205.9 152 170 22 489 127 19 74491.93 76 76 25 570464.3 73874.75 38342.31 58279.49 30 w/o MS2:Altretamine (Hexalen) [M+H]_211.1689_17.26 73 56215.22 70993.21 94633.39 36 93175.48 241 54411.79 294 151506 39911.32 221 312 78152.46 136718.5 64433.54 105457.5 62669.83 48417.64 75772.58 134 96245.52 41005.99 113061.1 195695.1 81439.2 666 227 46497.7 312 52155.12 937 390 40142.63 69065.39 70202.05 68 212.0076_1.39 0 18024.59 19249.31 23124.22 0 20449.22 22164.76 35292.31 912 22711.07 17597.1 36 16063.15 14911.3 35568.46 24074.15 78 25083.15 18379.32 15528.08 11 17790.04 898 23457.22 17117.3 17487.32 510 18352.43 761 17304.09 18673.79 20375.4 178 21019.94 21641.66 18385.21 10 212.0199_9.53 4 100214.8 237447.5 186226 9 572907.8 29853.96 4 37631.83 18 29024.74 603293.6 337677.7 4 397676.6 14 24617.25 258275.3 103769 198247.1 14 658941.6 25701.46 506840.5 20899.25 14809.55 67275.76 695817.2 22542.76 32991.1 17835.57 28076.04 407031.7 116419.1 259726.2 213588.2 10 212.9528_3.99 11 23384.78 24679.71 21707.34 6 40585.62 25877.2 22869.06 33930.89 40321.8 756 23513.29 564 217 30732.03 19574.99 654 23515.47 24481.8 23402.65 12 317 20189.03 36926.86 18094.14 20063.7 23469.68 29119.02 19950.61 20515.76 693 26710.03 30113.63 23437.43 26011.84 24998.02 12 214.9176_0.79 18598.08 956109.6 920269.1 958024.1 17278.19 949375.6 946576.3 980937.9 918710.6 960595.4 918794.8 931630.3 938127.5 853697.3 1008733 990769.4 923354.4 985491.1 987849.7 972085.4 22699.79 902670.3 991146.1 1073107 991394.2 965324.7 953598.9 1063331 1027469 1043377 1065105 1062224 1049737 1044038 1067539 1033268 19910.26 215.0163_1.37 27 267749 280241.6 10863.28 70 3863.349 309436.4 307874 239262.3 254612.2 269423 155688.4 277591.8 243077.9 6318.207 344627.1 192101.2 380258.3 291849.8 236455.6 17 304204.8 224724.5 448647 338147.3 238592.5 213935.3 295383.6 283689.3 246466.3 360438.4 340333.5 193878.2 292003.3 315452.1 312713.5 12 216.0148_0.9 11 31179.4 29864.19 33496.83 11 33198.39 36310.97 35538.86 40648.55 27055.32 46230.87 28401.4 37747.16 31468.29 35118.41 31861.07 39958.46 32613.94 40386.61 28606.86 5 27387.94 35820.31 35237.66 36928.27 39270.32 36117.89 29970.76 35084.48 49410.55 34599.48 38952.26 43169.66 91940.22 33764.85 40545.7 5 216.0325_8.57 18380.82 19632.41 18297.52 20966.91 18755.55 19700.64 18670.35 21074.94 19996.04 20881.27 18987.06 18355.93 18907.39 19725.8 18072.65 18963.09 18795.56 20046.26 19348.42 20847.63 18515.56 17892.53 20484.51 19519.54 19767.97 17587.61 21298.94 19620.02 19567.62 21142.95 21687.85 20964.77 19048.59 21030.83 21045.35 21773.72 19308.73 216.9224_0.92 28 175654 168027.4 163634.9 14 158981.4 215506.5 163094.5 149327.5 182889.3 162547.8 156610.5 129660.7 138427.4 160752.1 165084.5 180951.6 148147.9 172686.1 173681 20 164671.8 143427 152997.5 148361.4 162483.6 115612.2 173764.3 189137.6 151988.3 161661.3 154996.2 155447.9 151133.3 156690.2 157159.8 19 217.0817_1.04 24 428572.8 786489.8 566551.8 35 716253.6 540414.9 696708 545992.3 784143.3 514834.8 731303.5 444762.5 747575.1 447623.6 804096.9 449148.8 626237.9 552140.8 650568.9 21 792267.1 709143.9 654518.8 785481.9 480000.4 445375.5 694302.4 446758.1 468381.5 384729.5 743705.8 407030.4 503495.8 648209.6 656333.7 27 217.1044_3.21 485 18250.01 20646.75 23231.41 395 21307.23 22156.38 24051.43 21854.97 48697.04 33193.37 19409.65 26912.83 24871.06 29106.26 21137.87 23332.16 24708.91 23381.87 26586.11 475 23838.04 25158.57 20550.15 24046.59 26117.41 26089.69 31366.55 19555.91 28149.29 27049.31 38307.64 31326.57 27167.72 31649.1 29816.03 12635.24 218.0124_4.56 7 36029.18 16428.14 25142.57 7 20126.88 27791.06 165 67579.4 523 38074.23 422 18242.92 20970.67 30901.11 25998.98 28058.61 17031.8 40067.14 27608.54 3 373 24746.41 36557.02 19199.53 31647.74 54763.87 140 42615.54 38941.05 31403.25 410 30327.29 35084.97 17095.41 95504.38 8 218.91_0.8 25 46292.78 38428.31 47374.97 16 45028.98 48140.38 46659.63 38886.11 43142.82 42913.55 94303.79 46417.45 36250.55 42025.74 45529.72 45219.09 43899.66 44863.45 45161.96 45 40078.89 48575.21 47178.14 51334.64 41905.1 89352.33 42988.07 47446.45 46248.79 48134.28 53514.85 47818.15 51340.72 57289.45 53617.16 27 219.0263_0.94 6 415752.8 380484.9 395277 6 389463.8 485575.7 436067.1 451631.8 408005.8 450505.5 490679.1 468016.7 452246 382589.5 489724.5 383207.2 449970.7 420932.8 474940 13 414572.7 502702 421618.4 360048.5 421645.5 431122.5 465756 489342.4 433281.1 444819.8 509009.9 434819.4 412612 418716.8 414249.8 13 219.0431_2.91 9 24035.06 30744.86 34783.1 15 32169.35 400 31202.12 24952.44 31694.99 35714.12 37187.95 17118.74 50067.54 36276.86 55039.08 27232.77 34542.59 24529.82 31092.91 10 43347.88 24910.96 44458.07 36900.12 24877.36 21350.87 43537.27 25203.47 19491.01 28735.38 32750.98 26058.58 27792.66 45211.41 36297.73 15 219.2105_16.58 64 150340.1 192409.1 244269.2 22 338279 277 118748.7 44419.13 334762.7 121695.9 42736.56 546 138222.1 425051.7 115681.3 189225.8 168862.3 117242.4 172850.2 79 221256.3 62892.69 536829.3 375162 390810.7 75471.16 455 125466.7 820 148061.1 48230.66 26203.14 107529.3 147716 177288.2 133 Pantothenate_220.1176_3.14 10 24653.07 21031.02 20773.96 11 19344.1 16686.44 14733.4 24495.92 20191.87 26932.91 376 26321.8 23189.85 36107.5 597 24977.14 17911.9 26367.73 20983.72 14 404 27379.97 15355.91 17230.55 24813.16 23399.77 22499.1 27851.01 23172.16 24082.46 20337.97 33887.18 25341.13 17934.92 23325.14 8 220.934_0.85 54 94415.07 101419.2 100269.2 40 103668.2 101227.3 99111.8 103688.9 90572.02 103178.7 102460.8 92065.66 92856.93 98725.63 103231.6 91278.89 101343.1 98658.43 98061.65 35 92587.28 99384.89 104834.6 106702.3 93177.17 95779.35 119474.2 98970.59 102067.5 107040.2 113706.5 106407.1 95149.1 101443.8 100213.7 69 221.0283_0.95 38606.6 57668.56 44801.63 56273.37 38422.06 52346.42 64162.59 48551.53 55431.49 38535.98 66404.86 56694.1 71253.68 60157.98 56542.28 51783.05 59330.26 58519.34 62091.32 60629.29 37548.77 49222.96 60056.75 48521.45 34318.41 57540.27 65734.63 74062.63 1713 87294.23 65094 66997.42 70798.12 59668.2 60616.91 53016.7 41396.27 221.0918_2.87 15 80210.92 32818.43 62708.22 10 37801.02 69333.15 24845.58 108211.1 23176.56 86982.36 27561.89 138361 26833.14 56220.69 454 76249.74 36559.22 81855.82 57809.77 16 390 36269.97 35368.73 614 94786.8 74604.08 51178.58 72451.65 72402.77 89032 39334.39 85101.48 85975.11 35760.61 57199.64 22 221.1531_11.76 39 33315.82 22864.76 26674.65 46 41653.79 324 617 27964.28 312 42685.18 24557.42 228 93 53525.89 18975.36 136 23548.05 34770.3 26710.69 55 165 314 24896.21 38425.64 49598.66 30986.8 31 47245.84 46156.74 25725.75 158 37740.96 35431.3 25308.35 30463.33 24 221.1536_11.98 72 32477.46 145788.8 99883.33 32 28239.81 190 31796.31 442 53159.18 376 31525.08 658 68717.91 132789.4 166548.6 85242.15 146969 31554.09 95376.22 42 378517.5 28461.58 153434.9 789970.8 34738.4 214 557 30294.67 510 24256.78 20087.2 502 31376.04 151483.4 106556.1 23 222.8686_0.93 24 96719.07 60317.65 47770.43 9 53023.11 99350.63 46657.67 50264.33 82730.75 54476.63 74660.01 42343.57 54627.44 55186.01 68974.28 49503.1 89586.45 54542.03 57348.53 5 53388.77 58301.98 82113.6 55564.48 56022.03 57511.76 48561.17 60382.84 55230.47 61529.61 58797.49 54525.17 52600.11 58167.89 58082.06 10 222.9879_0.93 4 55371.73 106970.2 93825.18 4 80964.96 51242.43 81185.55 95446.21 35512.77 119737.9 33092.11 94417.46 96214.49 110571.5 39113.69 105638.4 54533.84 106525.1 98949.95 5 96281.18 106412.6 37810.23 103255.3 127232.5 108152.1 89296.55 109602.4 99146.59 111582.2 115909.4 103146.4 104254.1 103033.5 106527.9 0 223.0844_3.45 8 29280.88 29500.72 30982.07 8 606 30782.35 27602.13 24717.88 24365.55 37058.83 30406.64 34568.07 28440.69 37034.73 30087.01 27390.75 25896.29 32050.79 24941.57 17 30999.09 34899.23 33674.8 34569.98 35792.08 27190.35 31265.77 25460.25 28254.31 32699.72 26359.29 30945.33 27618.86 29097.84 26031.62 13 223.0965_10.56 22 356570.8 266617.3 332661.3 31 189423.4 377062.2 298917.8 56808.3 497546.3 458 367368 554932.5 685312.9 169786.3 98939.85 319225.1 301919.6 399693.6 373884.2 22 421938.4 286891 98235.37 105828.4 364199.4 198817.1 371073.9 1430982 405566.9 239400.8 58550.71 273779.9 397238.8 288661 363550.6 48 223.1323_13.44 24 136721.6 156798.8 169382.9 15 227237 71637.44 224867.7 98815.69 209372 57574.85 173230.5 84687.28 184727.3 171137 143248.5 84968.38 137711 115187.3 127947 29 92598.51 182006.7 192487.6 93394.24 125822 99742.98 148308.1 378570.2 150310.8 146711.3 91189.63 84074.22 111793.3 126461 137538.6 35 223.1689_10.07 41 40029.17 45903.5 44773.38 46 30305.46 35826.87 48289.89 47930.99 52916.94 567 107399.6 37632.8 44995.11 42163.97 451 32991.36 48778.35 33543.76 42883.19 40 49367.86 63652.21 27572.45 33900.67 25959.75 42096.43 46147.87 49133.91 40442.51 30705.75 30607.67 24451.72 32324.01 48721.29 40702.34 52 223.9888_0.79 20 63689.91 42701.71 57130.91 22 51496.01 50999.89 57808.18 46703.03 50841 51511.99 48624.81 58734.48 50892.51 90001.91 49020.05 58963.6 51923.04 57012.39 60041.15 28 47697.11 60989.13 55267.53 52791.45 70134.49 69345.7 43708.1 55388.8 70956.16 60380.41 36027.85 48973.42 68524.09 58738.84 51337.39 15 224.8646_0.93 9 35565.76 36923.93 36540.42 9 38014.2 53761.22 43795.36 39280.23 44128.23 41964.18 42831.38 38781.79 39073.36 45057.49 34603.35 37350.37 54088.44 38882.77 40302.31 0 40970.86 40938.88 45865.39 45104.65 44303.17 41645.51 40356.4 42523.57 35813.73 49890.9 44349.34 49848.51 46352.89 43554.42 41045.9 9 225.1481_13.44 34 38742.37 38398.7 38096.15 58 59411.19 332 45227.05 47991.79 42513.29 32833.26 872 485 32882.04 30725.44 416 25441.71 36334.41 30477.56 29868.43 65 46153.64 45186.53 594 39787.09 62344.88 20803.04 879 100920 686 26727.7 30846.41 806 31768.31 32541.02 34652.99 49 225.1482_10.81 39 22742.48 43430.31 30886.23 32 28977.31 194 44110.95 206 40810.12 102 20497.97 489 42400.28 56733.31 88743.45 43413.08 44186.07 22154.99 33239.83 33 52692.1 48430.59 40794.76 102559.7 41667.29 541 43 18266.42 18815.54 28491.31 28504.01 23810.73 24936.26 46742.4 39227.2 39 225.1846_14.19 43 27937.05 30673.58 21207.35 43 24296.26 221 31630.55 279 44074.34 23521.53 37558.81 197 36490.38 43971.98 477 49120.98 27033.47 25954.53 23405.39 80 41636.25 557 27082.66 51498.16 39552.68 406 148 28872.14 582 30045.94 28041.56 479 23876.11 28452.08 26778.23 76 226.0157_5.19 5 19759.14 32154.65 28552.86 5 33386.89 19621.8 34041.77 18066.68 29557.56 25656.71 26774.83 23767.7 33226.13 21925.38 42116.97 21695.33 30059.54 23049.31 27734.57 11 23819.66 32144.5 37919.74 363 20981.27 20267.85 27862.35 22323.67 34244.77 745 30342.53 20242.58 24003.97 32092.63 27567.67 12 226.1797_10.14 26125.3 23572.24 24094.78 26095.2 21733.13 19726.08 30295.72 17455.22 27525.83 86194.98 15512.66 28410.04 15392.08 533 465 41393.26 18127.93 23837.24 19049.67 28368.71 22060.89 21077.18 517 459 435 35271.48 15511.3 28181.68 366 37431.54 360 31535.38 439 18518.08 23424.56 28964.72 21101.28 226.9516_0.87 38 375160 406118.7 358545.3 53 352303.1 340448.5 414254.5 419246.7 369261 359338.3 421156.7 382783.1 417214.2 418956.9 393646.3 371656.2 413601.5 392077.8 386922.8 36 425162.5 358067.2 411797.4 414969.1 409801.3 380068.2 435227.8 476236.1 403579.1 405932.3 445558.6 435262.4 404211.9 402350 431415.8 66 226.9684_5.81 14 65775.09 76221.66 71850.8 22 337 61124.32 67642.94 80850.38 59671.19 291 584 103590 69849.73 58131.85 113335.5 292 73232.06 64240.07 68614.96 22 75022.14 76216.51 204811.6 152 66282.55 45893.88 142 61010.99 94647.48 35794.18 39882.61 90148.23 65363.33 76553.83 77796.13 24 227.0791_3.54 40 94813.94 93347.57 93700.13 30 126791.8 86705.1 93616.39 115074 88024.45 115505.9 122782.5 137732.3 99652.52 91798.5 106989.7 126502.4 100742.6 120593.3 87155.01 42 95045.19 156494.2 88734.32 107370.4 111380.3 120064.8 139928.7 123883.2 115420.9 117344.9 116822.3 120401.1 114450.1 83218.52 95140.22 24 227.0827_12.91 24037.94 134770.8 157039.2 122988.3 24366.31 114886 130585.1 114920.8 103492.6 108259.5 107103.8 102674.4 111840.1 102121.5 107404.9 113974.3 107576.3 110848 115519.5 117744.7 43324.66 105738 105388.8 87368.91 94420.52 97211.68 90169.4 97336.66 99398.56 112260.1 87437.35 97497.65 105232.2 114322.6 95154.86 117271.5 35047.36 227.0828_12.6 15774.12 54964.76 63068.21 83806.28 20504.07 72000.25 75928.8 68365.36 68793.41 57732.5 63348.69 72673.95 64914.45 66001.17 66350.27 67733.41 68649.15 66535.06 59109.15 69908.26 26363.43 64804.29 73135.55 67261.92 62591.8 51354.17 66000.56 64469.78 62017.58 61991.99 59978.05 69988.95 74270.72 60678.29 59150.52 71563.2 25589.57 227.1999_15.01 91 28495.97 52137.66 36886.06 108 32328.41 82 41088.5 167 63706.11 256 42963.79 178 71942.95 59944.88 28576.23 72927.41 36392 27525.96 36132.62 83 51735.08 307 39717.71 84347.5 45537.57 261 78 29252.92 360 32642.37 27497.03 228 32456.22 35837.05 30317.23 130 227.2002_14.8 78 30951.46 39573.57 36826.46 54 64346.29 120 33858.21 264 47149.1 31969.77 401 173 35088.31 63518 414 518 28934.04 33952.19 29712.28 22 35210.34 540 126409.1 57489.73 73866.16 22725.4 68 33496.3 459 35521.59 150 206 30415.01 33406.01 34964.18 72 228.1953_11.41 21292.55 25922.08 25806.2 30075.47 22439.52 46742.55 107340.4 441 35249.31 267 108 68393.75 259 247 93 355 305 21040.64 27311.56 33528.13 21069.83 224 259 375 192 81739.33 31351.81 410 219 27390 283 23591.93 52347.52 25781.12 23377.63 34728.16 25012.85 229.1176_1.08 14 246362 317405.5 263236 7 301532.6 226862.6 224505.2 328189.1 301615.2 211421.3 132546.5 116105.9 180205.5 388205 291372.8 310355.8 203842.7 305794.2 275195.7 9 122358.3 320214.3 332113 479936.6 328944.7 137069.6 140791.2 358302 273775.8 242617.2 227635 248814.5 279227.6 193111.4 305317.1 16 229.2157_16.14 232 39729.5 51129.13 64447.03 180 77931.77 240 27193.46 514 84656.23 261 536 269 41542.45 112782.5 32926.15 55020.17 38903.73 30051.15 43398.96 269 43825.05 27484.88 75516.59 94281.76 83295.47 29373.85 292 35526.67 423 32946.46 484 396 35196.01 49641.35 55690.98 263 w/o MS2:"MLS001048955-01!2,2-dimethyl-4,10-dihydro-3H-pyrano[2,3-b]quinolin-5-one" M+H_230.115_3.25 12 19905.92 19005.56 21075.51 4 24470.82 23381.48 17898.84 20179.88 19062.67 667 390 25266.12 16819.27 23355.71 20091.03 16800.74 21317.4 20770.95 23777.4 8 447 27516.8 11694.76 26441.06 20010.83 21255.61 642 22787.79 18540.87 21616.6 20226.46 19239.52 22505.54 22341.63 26294.87 13 230.2476_12.12 45662.16 69559.55 52629.96 56621.79 66593.34 61754.85 59542.74 54965.95 50114.32 52944.96 57847.19 47661.48 51770.57 59882.14 52155.24 50567.65 46532.64 58970.9 42820.24 54381.35 59343.22 52186.63 58281.91 56903.23 51931.73 52968.99 51951.05 56872.04 53891.18 50289.14 52198.34 59197.88 58864.31 51222.2 52592.12 46267.21 63365.32 230.8897_0.78 226 50300.13 49608.73 45923.92 200 47329.63 51330.36 43336.32 42967.93 44792.5 43582.22 50164.27 46962.93 43837.07 40635.55 43260.52 43987.2 42258.45 36442.74 39324.22 199 39694.51 35948.66 34730.8 37016.59 35855.04 35968.37 29790.65 32654.28 31896.45 31012.3 36764.25 29092.51 26024.58 27269.88 28941.87 137 230.9587_1.21 185 54940.66 34994.21 77047.48 156 65847.82 44496.25 38812.58 56159.73 40969.04 47956.55 24610.29 54409.56 54901.86 86050.7 27643.77 60020.57 58767.48 81399.98 42772.39 134 49241.51 38735.27 67174.18 37155.79 72679.74 53583.91 58471.47 37879.38 45027.11 51848.56 70672.52 72272.34 58745.79 54262.32 39420.7 402 232.005_8.56 26842.35 26484.79 25004.59 24796.25 25087.42 21566.82 26071.26 22760.88 21888.65 23953.91 23609.4 20609.51 22760.76 22499.32 23669.56 24025.54 24277.42 26232.14 24698.65 24424.97 23861.49 23044.11 25831.56 24285.29 25761.7 22088.03 25416.24 27600.75 25401.69 24041.18 24310.6 27503.2 23555.23 24855.16 25812.11 26761.33 27449.61 232.8971_0.92 22 116839.8 126495.9 120927.8 22 119413.6 134409.5 109857.7 122748.1 122076.7 120202.9 122561.5 97912.8 117596.7 97227.82 105051.4 124953.3 101032.7 115328.6 107487.3 19 105977.8 117902.8 109953.1 103253.8 105735.3 85552.12 110213.7 114373.7 107064 102839.2 106699.1 103836.7 105461.2 101833.6 114275.3 14 232.9273_0.79 17 14903.85 10818.23 12938.38 13 15805.91 15119.01 15331.04 13268.96 16272.03 12007.87 12666.64 10941.37 11118.82 14913.73 13572.71 13671.02 13928.47 11616.46 11508.75 19 12201.22 12564.78 14965.84 14564.69 14292.85 14940.68 195 13525.52 14906.26 17016.63 15199.44 15296.89 16285.21 14359.61 15113.72 12 232.9859_5.81 6 25836.93 30370.76 32867.92 18 122 23414.21 29160.93 33682.78 25183.21 91 133 47101.75 35135.52 27355.38 63005.49 102 36595.16 29018.35 34175.24 13 31334.41 39530.63 111190.5 74 31315.78 21064.18 48 26743.68 45311.84 824 18767.84 41226.8 30940.07 38270.23 40103.83 13 233.0785_7.91 20813.12 25555.65 22843.41 23803.38 15694.9 20254.75 23399.96 26678.17 23868.71 32560.79 19666.5 27950.78 23552.13 23523.35 23519.48 23780.24 34778.8 28424.17 25337.14 28272.39 19845.54 29483.55 25487.29 27686.87 24553.65 24722.67 31230.75 27451.72 25230.39 36631.43 30801.99 36141.02 32953.87 34216.34 34014.33 31297.53 30387.4 233.2012_7.46 23656.46 41939.92 62251.7 46250.22 23909.55 46297.81 49958.75 40405.56 53954.67 47265.41 54888.23 50206.85 56689 51871.27 39054.75 47929.73 50749.6 67024.34 41789.81 43581.36 24092.77 43800.08 48209.58 45248.9 41315.74 42862.94 46836.55 58076.5 51017.94 49016 47724.61 48572.74 52788.09 43873.44 63760.22 45605.54 23744.7 234.8941_0.92 19 38989.41 46851.3 38904.63 14 40691.48 55057.65 40892.02 36751.16 48144.99 45869.96 45811.55 33980.46 42861.99 33755.03 41770.89 48904 36829.74 45013.1 54147.01 14 40081.7 42832.06 39285.01 31326.84 39643.05 26753.14 36423.07 36249.6 33071.65 32733.48 35151.3 37467.63 39663.64 32709.33 38116.56 19 235.0922_1.15 18 1749436 1413967 1480120 98 295214.4 2044182 1495470 2045677 1658850 13831 1432677 1941833 1658349 1739450 1536243 1983368 1145793 2194162 1745081 113 1685455 1003035 1019196 1122391 2011523 1943840 1461177 1920384 2120483 1919945 1539114 1880961 1734983 1124423 1500980 20 235.1687_13.71 409 59988.39 70707.13 58743.66 303 47933.56 67487.66 72759.37 45033.91 60663.59 58537.64 42776.73 56544.64 50861.73 69527.21 55454.77 70440.45 61223.63 53653.59 42355.96 436 54136.36 50269.79 33444.63 65678.84 65091.73 45419.86 43020.07 57895.13 59280.85 47645.73 62886.79 60846.7 46205.12 42889.07 47527.92 378 236.9058_0.86 35 19441.06 26391.1 21998.62 24 22532.89 23088.11 22648.55 23690.49 18784.08 25344.02 21307.06 29289.71 22015.73 24810.88 24403.38 28255.13 20065.93 20719.61 23796.59 23 24660.16 27676.98 18734.94 28189.09 19456.72 28370.13 25222.29 20054.5 22303.32 24801.47 23452.8 24137.76 26582.03 22032.88 26706.49 19 237.2208_13.5 52 64929.96 70901.48 61825.03 62 481 253 482 268 65541.22 226 375 186 65297.34 80683.66 869 65152.33 22361.37 49981.69 47389.88 132 21994.93 844 70439.38 116493.8 51637.82 56019.36 155 60694.71 620 59373.64 37331.86 228 42206.61 51118.37 57270.68 94 237.2214_16.58 141 643624.4 854804.8 1099057 60 1371886 68629.59 469065.2 205203.4 1386032 562200.9 172811.2 49505.02 462626.9 1806453 488968.2 827867.1 656643.1 534130.3 759973 95 912857.8 302771.6 2371975 1593030 1627585 282540.7 407 478794.5 107605.8 700732.6 163895.3 96982.88 469923.4 654899.9 808326.1 212 238.8445_0.93 6 19607.63 26015.28 23483.72 6 22806.68 29287.55 17042.83 24140.31 20691.67 26754.03 22367.58 18531.98 22647.11 590 32710.97 18239.01 21544.71 27242.67 28113.62 6 551 29493.86 787 739 27133.52 30130.77 28307.56 17443.74 614 29692.27 21451.69 19709.54 27066.14 26930.04 24693.8 0 239.0636_1.01 11 107641.9 244916 136498.9 12 197762.4 130008 185945.2 139564.1 217939.5 145442.6 258171.7 115841.7 258751.5 114977.5 218752.8 163070.5 190195.3 147107.6 187881.3 19 305454.8 213210 209869.2 242597.3 132461.4 118786.4 223354.7 115939.1 130585 107485.9 272184.7 120667.7 133915.4 191395.9 204020.1 20 239.0917_6.5 15 205097.3 365521.4 301115.3 12 213788.8 138598.4 551928.9 118588.8 826011.3 15912.79 537258.1 420694.5 329261.1 36836.03 121242.5 205594.8 369034.8 219047.8 274607.2 16 478107.9 468684.6 122727.3 342918.5 148423.3 220055.5 339282.9 736550.3 130868.8 175721.8 118450.6 445720.6 222431.9 405742.9 318656.7 30 239.1641_13.72 44 107390.3 264021 157582.3 68 309082.2 48525.82 187729.8 81446.35 230171.5 44873.96 233300.3 76778.63 260028.4 185305.6 190192.2 114731.2 228622.6 100197.4 126439.7 87 213345.7 247675.1 232494.4 277632.9 98500.21 106549.8 126825.3 166966.4 93876.53 125518.7 148848.5 51631.93 98603.87 214908.1 133936.4 49 239.2367_19.1 222 132056.6 170130 324270.3 329 237062.4 708 1690 489 8731 91812.88 52085.99 28174.91 245254.9 336917.4 211747.8 219071.5 220635.1 133935.1 126895.8 613 321957.1 161296.1 307358.5 546805.2 278929.4 87760.68 897 137752.3 66973.73 141830.9 53332.21 58913.56 124741.5 147470 376812.8 249 239.2367_17.32 45297.61 294710 412598.7 526262.4 37546.87 388762.4 258330.5 275465.4 261845.4 356837.7 286696.4 173890.6 175862.9 251480.9 400089.3 294145.5 317452.7 335954.7 235419.6 395096 371 276327.2 230711 299608.9 460304.7 259298.3 191729.6 141475.7 220901.6 177801.8 204480.9 160615.6 185803.2 221766.9 317903.2 419836.8 213 239.9664_0.79 11 36327.89 22228.19 33321.72 8 32085.73 23940.3 31006.08 26986.19 29070.45 23047.53 28756.27 29942.64 24183.53 40703.07 26847.41 25426.8 29684.32 26428.82 27044.27 22 22087.9 30604.88 30518.91 28856.3 29034.26 36400.86 22400.98 28425.74 30810.89 33253.96 20270.75 26100.78 35839.21 30119.43 24849.97 4 240.9868_1.21 76146.52 70352.52 46236.65 72082.05 43564.82 76184.13 573 36605.19 75043.95 28568.43 59313.28 48605.63 445 51383.92 43332.36 36048.12 46868.05 69260.95 52082.2 60708.25 104128.6 763 508 65359.45 47148.26 38202.75 62126.27 53737.99 57945.89 59492.16 59395.76 62999.49 53367.26 34130.66 59862.3 51866.18 89492.95 241.1795_12.42 173 20423.97 67050.17 42432.57 107 561 350 16494.5 272 29113.2 240 683 461 36784.88 57641.98 50810.8 33840.23 62244.42 19444.18 47182.78 94 141725.7 18108.56 86372.83 311487.3 22839.59 371 259 19829.94 372 18125.12 414 243 21347.82 54133.32 45126.93 73 w/o MS2:Mefenamic Acid [M+H]_242.1133_1.05 13 26576.49 50269.69 27131.75 13 30896.82 19840.48 31726.93 190 37578.82 36437.68 40884.54 32891.36 36276.29 28881.44 36812.72 38444.66 33494.86 22803.48 36528.93 7 40074.05 38156.55 38508.13 38981.4 36036.46 964 32141.9 526 31450.43 699 36149.27 26406.67 27951.01 35232.23 39780.59 7 242.9258_0.87 38 206268.2 241617.1 202357.5 40 207260 184395.5 242123.2 243305.9 209628.6 204201.5 257489.9 247875.4 252137.3 232973.5 247752.6 201648.4 251816.9 232463 234625.1 37 238073.5 235041.5 232624.3 254991 242189.4 237435.1 243737 234729.5 237929.3 228533.3 262641.4 243842.9 228606.9 228196 253203.7 41 243.0524_3.54 14 47103.89 37747.04 34793.4 24 42695.32 37084.79 36021.29 47466.91 29175.06 55548.4 52436.31 64616.93 38477.06 31528.28 48941.96 59269.36 37098.65 49442.22 41978.46 24 37231.09 54168.16 33799.38 43403.96 47992.52 46727.37 54294.7 49649.66 42059.02 51851.1 51456.24 47126.49 44804.16 35433.84 39654.08 17 244.6371_12.33 0 24817.65 38169.92 37381.6 0 60604.23 33707.36 42664.34 30589.33 25110.13 51706.8 64052.65 58694.81 24576.18 29943.69 48153.24 404 47031.63 22632.51 32059.94 0 59454.85 624 228 86114.51 18345.79 26749.88 64068.23 579 27565.4 195 20973.27 625 23929.29 38529.74 38526.34 0 244.9235_0.88 34 25881.77 36043.95 37116.14 27 25640.55 23286.72 36141.77 28440.95 28305.16 38331.81 33354.11 35204.16 37408.21 29748.33 41266.09 20316.78 36202.94 33465.76 36312.96 14 31332.55 38728.86 33870.83 40290.25 38876.64 38263.55 38422.79 41444.96 34938.74 24624.52 33403.05 37412.67 31469.4 39458.58 39574.45 42 245.226_17.26 29 329303.4 481559.4 568355.1 67 528888.9 40017.67 306308.2 126274.2 962853.4 212396.3 121248 85328.34 471505.4 861059.1 370007.5 741603.3 452266.7 287346.7 492083.2 78 613265.6 268274.6 665991.9 1277903 532374.9 174344.3 45718.02 250518.6 92480.14 318356 218999.8 67362.83 262900.6 414601.2 502999.2 68 w/o MS2:"NCGC00160331-01!2-Methyl-naphtho[1,2,3-de]quinolin-8-one" M+H_246.0889_3.25 7 56282.18 41998.85 50368.32 19 62099.21 66945.32 44020.62 58731.85 33953.3 37751.82 659 74198.52 38106.62 49757.58 27127.13 42023.31 39288.72 50039.98 48293.38 4 17415.09 49541.79 22639.02 39954.53 47727.47 50350.64 19588.8 41649.02 45743.24 53938.66 43298.73 35408.54 50570.79 45190.27 40221.25 16 246.1705_4.43 3 61849.93 177264.9 127691 14 221185.1 32880.94 394629.7 40013.51 197321.4 79587.9 163701.5 86902.87 332203.4 34523.34 144694.2 75821.16 192501.6 68701.98 123360.7 3 118002.6 127787.2 148260.8 167598.4 117289.5 45712.51 82590.87 26871.68 65519.52 75740.21 117518 112253.7 65891.81 192940.7 128494.2 3 246.1707_4.29 8 35906.74 64227.1 64756.16 8 1249 23438.92 855 32763.96 837 30929.92 56276.82 60726.68 119828.9 24232.35 55100.74 31023.73 54236.07 37138.8 48750.38 8 23390.44 36454.95 2048 42349.71 36990.13 37718.75 23016.02 27348.02 46817.41 28490.88 34705.15 80024.56 38933.86 48657.75 48223.72 8 247.0928_1.14 33 404918.2 462470.6 466140.8 24 468483.6 576577.8 472527.4 501989 470269.4 529957.6 499277.3 499976 499571.3 419202.9 484133.9 459104.3 453508.6 548104.6 460020.3 0 563751.6 441435.7 403109.4 440112.3 474387.3 530266.9 462705.1 474729.3 462519.1 513320.2 525935.3 472021.7 536523.4 431976.1 550332.7 0 w/o MS2:Nefiracetam (Translon) [M+H]_247.1447_4.06 7 508235.4 552196.5 554843.4 7 378344.6 407505.2 793167.1 315268.6 796016.9 1096644 306964 589157.1 352339.8 313598.8 891720.5 406047.3 594160.1 517951.8 534788.1 8 534839.8 499799.9 225709.9 309296.5 340673 470629.8 701540.9 395408.5 225755.7 661455.4 1111880 725419.8 534621.3 637568.4 581306.7 4 248.0917_4.72 4 21631.77 46210.11 46924.88 4 79056.96 540 20771.18 21683.63 40877.33 265 58555.01 67866.18 27363.72 18280.65 128588.1 321 70473.29 19557.32 49922.97 4 41737.07 25489.81 133590 17847.07 18478.69 240 507 16052.23 46051.78 401 21612.19 36482.35 21629.6 71932.69 55381.07 13 248.8701_0.92 19 34472.91 28632.08 30999.8 14 36044.57 34243.13 30611.22 30846.02 38008.42 39113.69 38910.78 30854.98 35757.93 31887.94 36786.99 38394.16 30432.65 35035.34 32643.94 10 37310.64 41967.25 26721.04 33860.41 27692.37 30367.15 32138.49 34766.77 29412.69 22618.69 34444.8 30670.24 31872.45 34454.11 35445.34 10 w/o MS2:2-[[(Guanidino) (imino)methyl]sulfanyl]ethanesulfonic Acid M+Na_249.0084_8.56 31049.49 29266.14 30328.98 33836.42 33659.29 31053.19 33568.89 32530.46 33451.52 34593.96 34398.9 35045 35881.07 38136.43 35142.38 38119.57 34760.54 36898.57 37228.11 38599.41 43391.78 38967.69 43972.59 40073.03 37882.3 40082.79 42332.6 44399.75 44824.68 45639.88 41962.35 45521.54 44662.22 48997.53 46986.9 47170.47 54026.82 w/o MS2:MLS002638354-01! M+H_249.1083_1.09 9 279741 335331.2 285694.4 19 295169.4 343321.9 317974.3 330507.1 304481 300084.6 305630.3 263959 305014 265960.1 345956.7 278770 276324.6 323921.1 287524.7 12 311171.8 283142.2 255916.9 399025.5 268469.6 294799 273174.7 258697.8 281454.5 270787.8 343389.2 273914.2 293681.7 249813.7 311839.6 10 251.0864_7.07 60355.29 87776.74 82880.82 81755.45 54567.93 93713.54 105452 95608.97 80902.15 56031.54 59030.15 70650.43 101654.1 93895.09 63121.83 76276.92 91740.52 79645.76 83976.81 98511.48 55888.29 88483.87 92920.16 72023.05 58128.15 60693.63 74908.99 102914.9 63494.07 98270.62 89478.1 115302.3 115112.8 88996.49 131322.8 100065.4 64199.76 251.0868_7.31 35667.73 55592.89 79237.73 66368.33 33613.24 73225.9 91076.31 51020.98 44603.67 29435.93 27804.76 50364.14 86981.31 64587.7 41964.61 50655.1 91647.75 77961.66 58894.79 69825.55 35619.82 68586.2 81216.41 46654.24 30970.57 30363.73 46119.44 86289.61 50036.19 85234.38 59438.71 94177.87 112452.8 69527.62 88575.23 79950.85 38213.66 251.1279_12.5 45 256388.1 297238.9 294399.7 37 590843.5 162902.7 228202.2 315161.1 316589.7 90544.08 329783.3 212128 338363.7 335183.9 266914.8 242177.3 305966.3 259899.3 293770.6 30 224688.6 278980.6 336007.8 328736.8 142465.7 274384.7 368194.8 674649.6 331794.9 312134.2 142993.7 142615.7 263864.3 303556 304673.8 57 251.2002_12.68 95 21557.46 25414.7 22806.56 73 13280.59 19342.3 17485.29 24485.53 25914.65 37261 18696.5 20466.24 15817.18 19590.99 31675.54 28512.88 22517.69 16885.21 19649.62 51 20492.22 25748.94 32445.14 18517.73 21784.01 19338.31 12511.55 23202.69 21058.52 20789.15 36750.64 22266.08 23322.26 20088.4 22493.34 44 251.2003_14.76 59 40752.39 45945.89 70632.3 49 41185.51 361 56387.55 862 96833.64 60503.04 37278.87 278 83636.95 96315.86 62184.93 85866.41 48338.16 58307.34 43416.39 118 42678.57 40936.74 75822.89 99799.7 95851.36 44790.52 291 63700.41 29340.64 44086.8 44925.96 33453.5 37204.34 44450.02 54400.1 101 251.2003_15.58 71 79658.55 63313.34 86411.91 147 46435.89 193676.2 43977.84 70608.13 93958.92 107337.9 49726.36 105177 135278.1 112263.4 63808.32 98225.74 62440.74 80553.71 77941.6 28 59446.6 48328.63 136419.1 36781.93 49627.8 55322.91 55056.97 110048.1 32411.15 94995.41 81216.7 95913.16 62395.33 49317.63 62907.85 160 251.9634_4.36 6 18374.05 25003.46 22326.64 7 33745.63 36976.17 426 267 25715.06 20294.63 27044.62 23916.46 523 19770.79 34808.98 328 24752.8 19841.76 20032.6 7 379 21675.85 54751.41 501 511 22277.45 370 595 667 489 21783.45 27580.06 19536.01 26364.72 23401.23 7 252.6358_11.03 0 43829.56 91002.2 75447.89 4 93566.98 23280.45 126881.3 32979.96 41593.2 125687.2 188484.3 159004.4 72537.8 36915.61 102348.9 207 93872.56 45968.11 75517.56 4 102778.5 14170.36 84 180644.1 27632.82 48045.13 120500.9 605 36336.51 89 24926.87 11659.32 44412.09 96435.16 76953.12 4 253.9795_3.99 6 31101.46 30833.91 29700.27 6 58891.64 34983.8 32197.02 50139.75 51612.93 24820.81 32936.23 19176.62 198 42749.52 24950.03 22843.29 33419.09 31266.91 32495.06 6 420 27868.01 55014 23173.24 24100.79 33853.1 39409.4 26597.95 28542.16 24537.33 36548.67 43863.38 31265.57 39131.82 35878.28 6 254.8226_0.93 0 40641.92 37824.08 34825.09 5 32655.72 32891.57 36557.25 40589.37 31038.49 33995.66 35915.56 34201.96 44537.96 37016.83 29832.01 32171.13 41779.8 31079.39 32187.86 0 40958.02 27236.77 41168.24 37920.3 28838.32 39522.87 39551.03 41167.93 36191.14 33230.6 36558.29 41720.69 42028.06 41448.91 36030.77 0 255.159_11.65 28971.76 33038.02 47015.64 32044.16 26654.92 32425.59 31233.66 38042.31 36825.45 37005.99 33512.41 33546.73 31465.98 41955.39 35668.34 41393.37 42991.19 35954.63 34673.69 32882.17 25964.85 35334.22 31679.51 36765.54 40215.64 34721.58 30256.84 33950.11 33981.06 45390.79 31234.88 44662.55 34163.63 34728.56 48061.39 43308.71 31099.67 255.2318_16.58 203 359653.8 456253 583698.3 112 806491.9 33926.18 288145 118983.4 822723.4 317539.8 91617.63 1040 359416.7 1040229 302014.8 484576.9 402411.8 345327.7 469690.8 99 518346.3 199256.6 1540838 977242.7 1138511 179431.2 743 288079.5 72686.59 404405.7 105301.6 54789.34 254851.4 383615.7 465644.3 224 256.8203_0.95 5 34797.61 31327.8 35239.6 0 30399.52 34471.71 24957.21 26526.29 32307.77 25806.42 35701.43 25418.45 36577.21 31481.49 28205.27 33294.61 34620.65 34174.53 31866.79 0 30922.82 20668.99 41883.47 37452.88 32056.95 31384.53 37433.38 40466.57 32398.21 37588.59 35078.75 37287.14 36203.71 34898.61 35988.46 0 257.0749_1.02 5 59437.56 36317.78 49654.27 11 35339.59 72245.98 58474.91 81660.22 62442.45 81803.09 37720.34 70316.05 48264.16 90538.9 32344.96 77599.24 46053.84 83605.61 59995.33 18 35628.72 31938.72 42123.56 42515.7 84393.39 68486.77 42494.54 80960.48 74983.42 79928.62 32910.18 59580.68 71919.1 35478.81 64060.23 19 257.1468_0.98 38 315482.1 151973.3 251755.1 54 228599.8 311267.3 180165.4 234536.9 138864.8 276823.1 112670.5 613305.4 105463.6 545623.6 160783 393417.5 224755.3 422406.4 285916.8 56 174625.3 111413.1 292896.1 179760.4 262447.1 446816.2 334032.8 415837.8 607862.4 350504.8 160043.8 194503.4 351286.1 196214.2 311712.8 88 257.2473_19.11 296 223698.9 288807.5 582818.9 609 416971.3 31672.38 165726.2 85421.37 630496.3 156188.1 104934 89470.3 426858.7 641612.8 363904.5 420904.6 356131.3 221559.8 535916.9 774 564481.3 275899.4 620667.3 1054058 473839.8 153567.4 54018.72 217674.8 108328.1 257500 190685.3 56476.07 207028.7 387381.6 630576.1 618 257.2474_17.32 33609.57 247602.6 387006.8 516922.4 702 320290.7 204540.1 229834 214040.7 277297.2 244226.2 144123.9 168291.9 194310.1 324740.8 259602.8 272460.8 314450.2 181186.4 340663.3 366 236203.5 201354.3 305265.8 354019.7 240274.1 168580.8 119448.4 181037.6 173556.6 177162.1 153597.9 155119.2 180884 310852 410327 275 258.8994_0.87 67 84834.3 98901.35 83907.61 79 83349.71 84806.38 93175.97 96804.4 67390.77 97713.47 101702.6 108076.7 104959.8 91878.1 93097.49 95451.66 102189.8 87939.16 92048.05 61 98133.69 99426.55 96180.47 106961.7 91138.82 95969.13 88837.97 88553.44 90722.36 92288.95 99851.84 97629.29 84638.83 95548.36 98259 52 260.1857_5.97 24 46164.82 77151.73 64664.12 12 88405.64 407 93299.48 14792.47 88761.85 38041.02 159161 33831.2 106308.4 107519.4 69562.06 98424.34 85710.95 46814.65 71018.62 12 118123.2 45165.21 91942.82 121488.3 58104.96 63942.74 15420.83 48096.63 19522.63 49638.95 52440.05 35198.26 47625.45 88574.88 67359.8 8 261.0453_1 5 77463.34 102176.4 92555.52 12 94844.38 60826.66 87095.46 76025.77 91249.52 66270.92 90221.73 63540.86 88880.78 60616.12 96075.78 94160.8 105126.3 70464.91 104779.2 0 178908.2 90829.55 97378.77 90936.08 58747.61 71709.8 115646.7 58912.91 79467.7 51572.54 149732.1 78415.46 77188.63 109846.9 101502.8 20 261.1332_3.81 557 24235.5 24729.21 28325.3 582 26656.81 26788.51 25002.34 27845.61 45512.42 30596.62 19086.12 34768.09 29770.98 27200.24 38065.99 27859.98 29379.52 25598.92 31625.82 440 18116.42 34246.63 29051.2 27328.54 25111.46 28661.5 30328.29 25808.8 30850.14 27294.21 36125.21 42936.98 31405.49 33909.18 30504.11 690 261.1447_3.97 30 70729.78 98466.57 82895.09 28 102176.3 47113.98 103643.6 58014.93 167881.7 83601.41 62949.66 86035.23 100504.8 59972.11 128268.4 82356.05 104103.9 73701.35 79139.31 15 113143.2 97678.12 116102.3 149993.4 67862.3 69491.41 69869.16 73372.21 102909.8 65532.05 64003.67 64571.63 73300.72 109544 94130.75 45 261.1808_1.04 0 26430.99 26590.49 23194.1 5 299 548 289 483 149 296 88 120974.1 99 303 249 349 23068.4 21813.6 22949.8 5 31102.88 149802.6 159 405 101620 19844.46 452 70295.86 519 70537.45 34535.65 249 25539.17 23702.69 26878.15 5 261.2209_15.81 23 42468.22 52275.11 55971.1 24 65113.22 135 31921.47 205 93919.97 366 249 245 54525.92 106956 37014.3 75472.44 46456.07 31438.31 53075.65 56 52191.79 30561.28 75521.56 153797.6 88537.46 32146.09 188 40290.05 304 47079.77 152 162 26802.8 43323.16 52266.58 23 262.0384_1.59 0 46136.52 35091.76 47237.2 6 46279.97 756 52227.09 68675.95 44866.71 48712.17 44165.08 37725.58 37353.57 57398.62 50274.13 53045.38 45275.08 49101.93 52486.95 0 40967.09 50190.18 65840.38 54536.34 55242.48 47103.69 50944.18 50846.57 56247.73 33946.77 40437.14 51915.98 54251.93 46372.95 50487.79 6 263.0873_1.08 18 119354.6 144058.8 141454.8 10 146135.5 129326.3 168791.4 122583.2 166299.4 142082.5 140413.9 126610 141967.7 138594 142541.1 123143.1 145620.9 131338.5 146431.3 30 144366.9 135163.3 140362.5 135145 131912.6 118244.3 147353.3 125212.4 121715.2 129494.7 158695.3 110917.9 126890.6 154369.3 143004.6 10 263.089_10.55 13 119433.1 78656.78 109188.8 8 56579.94 118299.5 92044.84 17722.59 160606.7 83 120487.3 199530 245675.7 54791.9 27446.98 106691 93149.94 133160.2 105829.4 13 139175.2 91398.73 30594.77 34360.79 119642.3 71175.05 121630.6 563575.2 130969.7 76697.15 19316.74 90774.78 147740.7 97277.09 127981.9 13 263.2359_14 94 39145.71 37645.18 37571.52 33 38091.93 254 55597.76 404 63812.79 42760.7 345 214 35230.68 63758.29 85 49076.23 41552.34 34988.23 33252.46 138 56919.16 477 54504.94 57998.72 56913.69 35638.45 257 52818.27 531 44263.91 27765.33 223 28156.16 38135.95 34444.98 136 263.2363_13.85 132 39011.14 69104.23 64479 85239.14 24706.24 74 636 395 71905.19 531 371 307 63773.98 85199.77 40860.99 85605.66 59580.79 34480.64 45434.78 365 53078.88 34081.29 72693.05 157195.1 54343.36 462 337 50628.71 511 34923.69 1061 266 41026.12 54447.1 41410.25 208 263.2371_17.26 113 1670778 2462643 2956165 82 2666219 177663.4 1602414 652717.8 4832813 1038622 581148.8 467748.1 2452459 4351509 1980771 3668508 2237346 1491892 2556615 257 3277107 1402157 3623967 6438625 2808731 905074.8 177436.6 1295772 428615.4 1719752 1130671 364493.6 1344745 2156705 2596248 289 264.2686_13.22 0 48902.57 30817.95 84758.46 16 44908.59 73400.33 35301.04 61883.64 28998.51 71260.43 36370 46159.68 26923.87 68084.68 48491.58 65910.15 35836.29 62204.63 81377.6 48 43812.95 63733.01 41476.13 61593.7 70395.04 92536.09 40188.19 68551.19 92556.26 49844.97 38209.39 75695.27 60702.72 40627.44 81560.1 113 264.8516_0.93 14 25727.31 26871.55 25664.93 13 24392.39 33233.3 24997.96 22340.67 17714.04 23278.42 24761.16 22275.79 31427.37 24061.97 23753.98 28132.91 24124.78 25444.35 27219.49 10 28297.45 25267.97 27893.79 24529.78 21601.38 21812.04 29384.79 20730.24 25475 23254.88 25437.22 23965.21 23449.52 23429.59 25316.33 15 265.1185_4.72 7 206439.9 439432.2 328149 11 537313.7 89599.16 256569.4 212567.6 482656.2 58823.15 568561.3 629179.8 328382.4 185854.9 1255307 59238.48 460166.3 192096.2 355516 3 409837.1 223691.3 1029677 190223.3 184069.5 36074.77 89203.27 168256 468936.3 106401 208507.5 346981.5 218887.9 503845.6 387010.7 15 265.1436_13.44 12 142332.5 226996 279242 11 255741 68928.5 260537.6 170235.4 239873.6 45394.38 262306.1 131598 232586 160684.8 138954.8 79715.24 134700.3 111869.1 136022.8 39 96962.44 185808.9 363193.7 69309.85 113798.1 84060.48 268869.3 459287.3 298342.3 228156.7 82548.85 79795.13 156865.3 107578.5 125897.1 33 265.9812_5.67 3 28398.06 18045.74 21987.43 7 21243.29 27178.49 19626.04 32594.91 16239.98 30383.99 16112.42 25900.22 16310.92 16241.68 18786.63 26280.53 18573.95 25846.27 19966.99 3 542 21209.31 32289.17 614 33965.63 38240.46 22994.32 30096.67 22875.63 23380.37 14980.75 41185.63 29303.5 18274.15 26252.65 4 266.9278_0.85 20 29588.02 46525.44 31507.2 21 28587.87 32156.1 46214.21 50561.04 30223.04 42708.13 44325.26 26394.54 47990.71 36280.67 52061.74 32440.7 31893.13 49828.78 28428.06 20 31256.93 47064.51 30692 51877.62 52437.23 31969.46 45938.34 31802.41 46490.28 30315.54 42623.13 50390.84 30246.99 30710.96 30154.06 21 267.6476_14.12 0 261650 97009.13 290235 43 161651.1 242316.9 63363.14 225357.6 169259.2 230099.9 78265.8 181355.4 57984.38 228997.1 86517.37 227084.7 80812.61 207724.8 227348.8 0 122690.6 108062.6 67949.45 107571.2 212051.6 152642.3 54227.24 194402.6 216185 194242.3 73300.88 206757.6 204520.2 84702.17 208105.4 23 267.9956_5.81 7 133480.8 150630.6 145292.6 8 527 96827.1 131709.8 143220.4 102568.4 476 22650.92 208180.3 125844.8 111112.5 221190.7 621 136881.3 111873 126514.5 8 124505.8 138345 399009.3 277 113850.4 80432.59 247 104137.1 167549.7 65044.28 68941.84 153251.9 112618.9 140490.9 130421.3 8 269.1264_4.06 18 55014.2 64571.96 70639.83 14 57322.01 49928.04 66691.2 46816.66 68756.03 75387.54 51356.38 56637.76 56266.36 50738.09 68774.3 58402.65 70368.99 55609.8 64681.34 10 56952.85 60082.92 41471.17 57808.22 51405.48 59578.75 65458.28 63184.5 46283.39 66982.7 78059.34 58154.41 57809.63 67006.21 70269.67 10 269.2107_13.23 121 39963.9 128090.1 83043.69 105 26592.64 529 40775.47 445 42300.12 772 33485.41 35675.79 82276.8 132531.5 127661.6 41335.19 115323.3 34639.37 74019.16 139 206033.9 58162.73 152891.3 624903.4 52053.43 378 22261.49 38629.89 593 28641.66 29718.82 423 38454.06 111892 77442.66 92 269.226_16.83 47 143053.4 95608.52 228961.8 59 117334 88235.79 69345.67 106654.7 114058.5 104180.5 54000.83 69918.41 52317.59 119774.8 56287.63 149947.1 79275.75 111810.3 136770 138 72125.57 86159.5 103669.7 130276.8 131914.8 66070.33 41699.59 109114.9 82508.27 95231.55 48093.47 83044.3 79617.69 77537.76 142752.4 54 271.2055_11.11 43 37377.92 50109.65 52356.71 37 51289.2 251 86593.74 36929.13 660 22935.5 379 29691.92 64213.36 144 76043.9 99835.74 56920.11 41395.82 53122.39 23 487 29426.02 49879.73 198272.9 50595.22 411 156 49067.36 89297.22 42813.24 80246.77 252 41534.56 63851.92 55643.09 32 272.9446_0.86 15 94984.81 96946.34 88472.48 28 88593.03 93684.21 90922.68 96027.82 83158 106610.5 93719.02 85423.93 102000.5 106331.2 95148.7 102182.4 91122.92 107279.3 101495.3 18 103251.5 108831.8 90237.85 114318.3 100413.4 101311.6 107517.1 105329.1 109413.4 92131.83 92859.77 108796.1 106747.2 89651.14 110036.3 17 274.2743_11.62 190832.8 204102.6 153595.5 178304.4 155579.3 153095.9 215103 181288.5 158161.7 177487.8 183479.7 178387.5 147774.4 145728.3 153225.1 150782.9 192337.9 176019 165560.7 169768.5 150149.5 183274.1 163734.8 143889.5 160771.6 173704.1 193123.1 158457.8 152192.8 168490.4 147730 198426.1 167535.1 165135.3 148019.9 159059.8 193850.1 w/o MS2:"MLS000863635-01!6-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyran-2-one" M+H_275.0881_1.37 24 24908.74 28798.9 32025.91 29 33017.65 25301.23 27901.75 21414.98 28802.14 27117.5 31200.57 26231.5 25365.04 709 28233.77 21244.28 30168.56 25606.63 27491.55 0 22276.41 23665.75 24592.84 27778.39 23093.5 23776.84 20951.95 18597.93 21365.96 787 26649.29 20467.02 24924.96 24894.83 30355.23 16 275.2007_13.25 20 19404.8 52329.58 41838.81 49 19185.44 320 43066.84 21901.96 642 32708.33 26044.33 35876.65 54757.95 31869.4 72951.52 638 48817.87 23792.35 34626.48 26 69950.27 32997.22 51913.84 177866.3 21956.11 216 508 20881.01 684 328 713 581 20733.8 46709.16 34741.59 24 275.6335_14.12 0 41681.65 17804.2 58251.61 4 37198.37 60240.01 19328.39 76034.49 43959.82 72444.38 25017.47 50356.93 16060.68 68928.5 26461.04 84548.27 27359.15 68582.78 75351.39 25 39080.38 34792.48 23873.56 41877.74 74104.02 55532.66 18507.47 61230.64 60785.61 65019.39 26718.71 62616.81 68735.77 23990.24 75621.85 0 w/o MS2:NCGC00015366-03!DUBINIDINE M+H_276.1182_1.04 0 43049.01 49478.41 44636.12 7 30336.1 47168.17 48452.93 45880.45 703 52791.87 915 35896.87 1123 44344.93 44988.37 55776.18 32882.54 61624.92 48416.32 15 54602.66 68945.18 576 53785.13 52293.37 42108.81 689 53199.93 53614.41 39061.79 51866.29 38752.42 47864.76 38017.35 56541.01 16 277.0416_10.16 366353.9 402765.7 385491.2 387444.1 375461.3 403340.5 404379.1 394020.4 402148.4 402467.9 401158.4 402884.5 368603.6 416096 421439.7 399722.1 404258.5 415394 402410.8 405095.3 393887.8 409776 409786 404468.7 420829.9 410384.4 1012.489 418893.4 411099.3 426362.6 423812.4 435588.6 432560.9 428505.8 425392 430262.7 394199.7 277.2162_14.96 42 26820.42 31688.83 34106.52 82 27254.98 40 661 222 106010.8 237 282 88 30622.26 31515.77 236 40768.22 29656.65 25345.73 37143.06 39 43390.13 36328.84 39744.7 74855.23 57738.44 367 74 94918.65 248 32784.71 182 154 29285.18 32408.26 30057.43 58 277.2166_13.57 35 166198.5 547048.3 352323.9 23 110357.3 62238.43 208412.9 77770.8 127149.8 101961.9 258011.7 192108.4 463387.8 487555.2 763053.6 132289.9 485714.4 144456 304646.6 148 693548.8 380509.7 459380.1 1714208 153851.5 36340.61 125528.6 158820.6 85720.48 89400.98 109655.3 55082.25 139959.8 449818.1 337042.7 92 278.8931_0.9 22 31473.26 25884.09 32840.44 16 31244.71 39845.86 26229.23 24007.02 27791.82 2865 31673.36 21971.85 24756.93 19841.68 25833.87 31961.68 26075.34 26965.75 26209.11 29 29014.63 21939.02 23642.44 23647.97 21626.74 21695.93 28316.91 20652.37 24218.39 19431.15 21882.13 23613.11 30106.9 23156.36 23737.75 35 279.038_10.16 153263.8 161903.2 160524.8 158080 155721.5 160382.9 170325 161271.2 168733.8 166634.2 167331 169954.3 155015.6 166920.4 168349.4 165290.6 169396.6 167063.1 164779.6 165965.5 161091.8 171114.4 168538.8 164698.4 173558.4 162325.3 169890.3 170994.6 169087.1 170676.7 173256.9 177174.5 177910.7 168741.4 175697.5 171106.1 159014.1 279.0551_10.55 9 38416.23 30322.28 41541.12 9 28582.93 37775.95 33049.7 184 48232.05 23 40549.93 55700.08 56810 22313.51 305 38345.86 33014 40430.95 32659.32 14 41532.59 32362.8 268 301 37951.47 31322.13 38558.31 118662.5 38418.54 29291.71 204 33262.08 41930.57 37900.43 40010.25 14 w/o MS2:"MLS000860066-01!3-Methyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazolo[4,3-b]pyridazine" M+H_279.084_6.5 54 33422.39 60782.31 49111.01 40 36264.13 24360.09 90506.17 21215.38 140925.1 133 93309.39 68043.21 54722.01 231 25375.15 36021.06 61305.66 40641.49 47948.88 49 80664.52 77266.74 23857.22 58349.63 26580.14 40554.64 61852.8 136813.5 27174.04 33648.23 25133.73 78000.19 42129.12 71300.83 61134.89 28 279.134_3.24 4 99992.23 109894.4 112049.4 8 112414 65798.98 117716.5 94341.4 110237.1 103777.1 76393.34 58510.71 115904.7 209328.1 122647.8 115925.7 122915.1 106259.9 109435.5 4 63281.19 152946.5 151348 201939.4 116880.3 81493.74 82349.7 129534.7 93423.26 109407.6 136437.5 89470.28 106399.1 122699.1 120910 4 279.1908_1 4 81986.26 54416.23 66173.16 0 59923.28 70558.46 59238.19 64020.54 40955.98 82166.38 61366.5 97179.74 56590.19 73405.9 46680.6 104122.4 55088.65 58401.72 65247.61 5 83267.85 34162.13 47890.16 51000.3 69786.99 78190.95 46148.48 75631.38 69880.02 66184.33 43750.85 71358.88 94052.59 47129.43 75900.48 11 279.2319_15.99 56 86496.32 117842.8 133724.1 142 138763.1 216 87815.01 51073.21 231938.2 88046 41890.08 348 100579 212528.9 83516.45 153660.8 104116.9 86059.25 116795.8 272 163736 69450.09 213773.3 292753.6 161957.9 53998.23 119 95006.93 47877.17 115752.7 74586.86 38334.25 76527.05 106974.7 107535.2 135 279.2321_15.81 82 400959.9 540753 638586.5 122 705144.9 64262.09 292268.4 141132.1 1033601 257602.3 144886.7 123910.8 602273.4 1173532 319041.5 823065.9 500158.8 371029.3 542877.3 350 610633.5 366078.3 857531.1 1710898 971243.7 346927.6 86316.33 419149.3 100017.6 456156.8 173794.4 94488.53 329767.3 450934.4 533597.3 285 279.2321_13.74 75 111280.5 198357.2 163024 214900.2 107917.8 275 366444.8 92910.65 193460.6 259269.3 651 96339.55 151483.4 159669.9 659 189883.5 171823.4 196297 114958.8 87013.96 177630.7 129258 153467 239799.6 413122.2 202563.8 104930.7 231718.3 157790.2 139084.9 126257.3 531 98742.6 147220.9 135443.1 137521.9 279.2323_17.27 123 78936.16 160079.4 131638.9 93 67566.32 134 89844.77 249 186181.1 77217.6 922 83623.77 92857.9 171722.6 65141.93 96095.15 110342.5 61928.63 104632.6 259 72843.62 691 101295.9 121307.4 92905.34 794 456 86559.05 157 74215.85 189630.7 869 51193.38 86761.57 111032.7 218 279.6475_13.75 0 113268.8 54863.7 130691.3 42 55953.14 76943.7 36591.05 92574.95 111244.1 90987.26 59045.38 112654.5 40148.63 99264.79 46208.96 94602.25 39641.84 81497.53 100831.3 34 56887.36 56033.98 25465.09 73807.59 69037.09 47567.11 40327.93 79162.11 92909.83 88441.58 44638.44 88613.34 88374.03 38622.42 96636.45 14 w/o MS2:"MLS001048950-01!2-(1,3-benzodioxol-5-yl)-1-methylquinolin-4-one" M+H_280.0927_0.94 34 119014.4 70716.72 101725.2 47 92434.91 158312.5 38261.11 102625.5 93910.51 88313.45 73125.73 116113.4 34830.64 186628.1 51433.45 86214.95 64508.75 136782.4 110846.3 21 80115.05 88410.8 26522.04 61712.69 270967.7 83858.27 91683.42 127275 185967.5 250369.2 107098.1 182571.6 127538 63711.95 128166.3 14 280.1539_4.83 7 29951.43 124249 73695.34 8 161939.7 632 24967.83 358 69114.05 184 172398.3 108554.2 102913.7 512 426967.1 389 82970.34 24615.52 56158.28 16 61063.24 16051.06 113908.2 31729.37 576 350 330 536 31791.28 254 16318.61 48126.52 24053.28 72696.29 45225.05 13 280.6551_14.35 0 135571.5 46366.77 139631.2 22 89902.41 88132.27 27849.23 96991.06 112045.2 96219.89 57403.16 84636.4 32316.48 122898.4 48976.59 108555.2 41659.71 97692.13 125936.7 15 55365.54 54859.75 27800.99 59916.01 101136.8 55082.28 35110.07 79869.01 91529.55 135521.5 41579.38 100492.5 102306.8 36519.62 117301.2 15 281.1383_8.7 21067.3 35246.55 59699.66 48893.49 19955.12 53735.16 53511.36 43331.95 36284.69 26588.92 19792.24 41366.21 61446.16 27834.72 24756.04 42174.28 52293.57 63178.36 35666.79 47057.4 20932.45 42752.15 50543.04 25779.38 26586.55 368 22352.02 51913.79 28327.83 23566.27 42143.68 104109.7 90115.9 40496.99 76501.59 44325.81 19112.26 281.1384_12.91 43762.15 408467.7 282323.2 326433.9 64424.69 260797 316301.3 317664.3 240900 322397.9 245810.8 254889.3 332272.1 274133.5 297168.1 268683.4 289957.1 319231.2 348982 330320.2 73259.73 262816.4 258339.2 252975.9 305717.4 266852.8 206444.1 236886.1 226667.9 308228 232912.3 264769.9 269070 343476.7 314926.8 307571.5 80174.3 281.1384_7.07 35753.32 57655.89 54203.64 64554.57 36972.61 73749.31 82886.74 63474.33 60935.94 39413.31 41480.66 48606.15 71989.92 70979.39 43685.06 60797.61 78127.3 89782.8 59379.91 74896.41 36029.88 55084.46 80359.77 57475.22 50747.46 48400.93 53242.99 83853.91 47947.91 90135.34 57764.59 77658.41 122621.9 62586.64 68210.84 65054.08 34204.08 281.1388_12.6 36708.32 145688.2 156040.4 189169.2 46012.44 165602.8 152384.9 173902 143607 141419.3 131030.9 158154.3 167858.5 163373.4 147085.3 184234.3 165294.9 178684.5 125454.5 165537.5 47782.09 147838.5 175251.8 159255 158808.9 140595.3 140870.1 134180.3 147019.1 136543.7 148943.7 185165.8 151091.5 145589.5 166096.8 180366.8 55674.88 281.1393_7.3 428 26632.78 37502.47 37063.54 202 42627.74 45673.48 29366.68 29639.37 215 221 25896.38 47246.6 27681.16 364 28150.72 44666.07 45933.29 27979.43 40662.72 248 31946.86 43630.82 359 296 392 645 43589.14 26166.33 40459.96 32211.83 48000.78 60177.52 37326.21 43482.63 34271.14 199 281.2471_13.86 102 66909.76 118817.3 106647.5 356 798 374 40454.6 388 129987.1 619 375 417 152854.3 178233.1 64853.17 183755.8 100445.1 72963.13 75204.2 258 102789.3 59216.04 165532.7 370074.5 120478.4 45059.08 391 100592.9 880 67379.98 63401.91 604 58333.86 86479.3 80254.6 200 281.2479_17.27 89 875925.8 1102677 1629859 98 1543378 118701.4 792418.9 385920.5 2721278 559952.7 296658.5 230916.4 1227821 2452961 928769.1 1852464 1005686 770568.6 1398481 318 1901398 736936.6 1995026 3577317 1503528 475951.7 102554.6 734956.7 223482.8 857551.4 544975.9 217967.3 674058.2 1016995 1265978 179 281.6633_15.42 6 197338 40816.91 127350.5 36 102498.6 104372.6 21371.25 100806.7 56361.12 119859.3 20458.17 113047.5 20298.22 186245.7 23233.14 165329 35166.56 133235.8 153588.2 34 54848.2 52575 30678.33 63897.04 89193.95 94042.36 30720.67 148381.5 132055 129165.5 44532.79 146655 116540.2 33356.05 138772.3 37 282.1191_1.34 0 23328.5 22588.37 45733.07 0 36359.77 29959.96 45667.36 31931.5 33828.56 31131.43 60 23325.23 118 26160.26 29572.55 65 25919.28 21718.28 27284.44 22 23335.91 1484 32832.62 24551.71 330 22282.15 31337.39 471 26966.15 1022 25786.1 0 31636.14 23400.91 23019.79 23 282.9049_0.84 50 68653.82 74486.31 71784.95 69 71197.82 77751.92 68170.33 71858.55 70990.47 66242.56 63603.3 64477.71 62821.23 72455.31 70417.67 70386.66 74308.55 68476.45 72833.35 57 65617.52 67107.43 81248.26 76281.16 68341.15 70125.76 82031.44 72243.09 66253.82 68403.47 78284.65 76684.84 66983.24 78339.09 70460.27 82 283.0079_5.67 7 29921.58 24056.64 23700.06 7 22522.57 29700.39 22045.15 39108.58 18640.47 34441.57 17948.19 27851.87 20152.4 19281.97 20722.91 27685.82 23810.54 28027.68 22483.49 3 627 25058.07 37144.26 536 35806.36 41058.5 27715.01 31255.95 25237.98 27339.29 17633.1 44594.33 32115.57 22859.9 31652.23 7 283.2419_11.91 10 37321.48 186244.7 116503.6 21 77268.63 502 175109.2 235 150237.2 50209.23 231806.6 483 185213.6 41452.39 151364.3 42089.36 176886.1 37308.8 116706.6 11 168995.7 315452.8 147977.7 283435.9 48368.72 452 67193.48 44458.63 65420.49 49836.14 195342.8 256 46856.65 184689.4 119444.8 22 285.0063_5.67 7 28345.38 24528.38 21437.15 4 22589.16 28083.32 22849.6 37366.82 17450.8 31981.37 17272.74 32036.23 18075.76 15890.41 23007.71 26498.76 21656.98 27128.07 21336.18 12 592 22648.96 36998.39 608 34161.55 40883.2 23362.77 29065.08 23589.21 24967.72 690 40639.7 30943.24 17586.74 26745.74 4 285.1005_4.07 12 170109.8 157639.8 178192.6 18 148467.7 157720.2 155902.9 145282.4 140523.8 170750.3 147010.1 163311.9 139363.4 156022.9 154753.2 173603.8 164249.5 145343.3 139355.8 19 147671 125504.6 126136.6 154236.8 134847.9 145706.4 130099.5 145096.4 132677.4 143054.1 135265.8 112267.8 121356.2 106920.7 115602.5 13 285.279_15.23 190 285908.5 1447298 1943675 2505645 266372.5 1836788 1099858 586950.4 1083815 1411557 1196271 758310.4 788182.9 787845.1 1331530 1244595 1273307 1531053 867928.9 1566984 1916 665302.6 923276.8 1410692 1578247 543609.2 20120 593429.7 863769 886144.1 797900.5 800781.6 945916.7 737498.9 1427323 593960.4 286.1032_1.08 0 117959.7 154474.6 141854.4 8 157899.4 111735.3 167355.3 121007.9 165094 145213.8 140635.6 101769.3 165480.6 135868.5 141439.2 116620 129408.6 113072.9 132329.5 0 110869.3 114098.1 147866.6 113004.2 131810.9 114544.2 123200 108431.9 104557.4 131927.6 125489.7 95038.45 118893.8 122572.8 146213.8 0 287.1002_4.72 10 51019.73 110452.7 91845.95 7 118422.8 22251.3 62498.09 53613.55 113535.9 15431.05 159738 176163.7 91979.28 52550.82 356408.5 17310.67 121602.4 51829.72 101563.5 10 114382.8 65561.78 287295.3 82663.22 55433.03 527 24240.55 52932.53 143622.1 36171.39 68821.83 113579.6 73226.86 151107.5 133439 11 287.2364_16.91 35 49912.34 63573.15 93832.91 70 84659.92 188 360 351 91871.32 33096.83 545 638 37186.07 91056.02 70357.1 59182.17 53554.61 35473.84 63960.93 0 50083.86 48715.38 77911.13 148740.6 72641.92 31782.48 502 32899.17 359 47486.41 36138.14 30362.46 31968.99 51034.73 60328.06 72 287.6331_13.75 0 27944.29 16727.01 39627.72 26 22168.1 39995.61 15991 50056.33 50207.01 39247.98 26289.09 42811.79 21936.43 51505.64 20237.91 44788.59 20658.47 45346.5 48958.99 0 32974.13 27826.44 14754.98 34187.26 37253.54 22742.58 18895.81 31981.64 44536.68 35982.92 24618.64 38177.34 35776.57 16841.97 47383.79 14 288.1545_1.21 0 42934.96 119353.9 53612.99 0 76660.07 72539.02 70404.15 60613.3 64327.78 38826.86 91889.31 42825.02 106196.8 51102.82 103889.7 63258.91 53259.75 71540.2 75598.12 0 96300 115430.9 48227.32 101947.9 1602 46667.48 50176.49 773 76406.37 31897.71 63996.71 61913.2 40359.13 46888.02 85298.16 0 288.2176_8.6 18 124517.9 226404.9 186825.1 4 306875.2 23771 281802.8 69659.4 195514 121529 709500.8 63530.18 217713.1 217869.3 154421.1 211209.7 247643.8 119762.3 187256.4 19 151314.9 149228.5 177372 240919.9 157686.2 150807 33685.4 192047.3 63183.76 190624.8 230788.9 84321.67 137868 238941.5 188526 15 288.922_0.86 65 415517.7 469009.1 436313 86 433905.7 435419.8 449174.6 462020.6 398805.3 449993.6 446669.2 403581.3 435613.5 433428.6 460607.4 426350.7 464253 443585.3 438721.3 95 441270.2 459832.2 463206.3 490453.8 416139.8 433480.7 549177.4 452978.7 458821.5 463054.6 517200.2 468169 428635.8 464131.9 468390.6 118 290.2691_11.77 29670.58 38295.4 32969.85 28624.72 27378.53 28590.51 38581.02 29924.11 27416.06 29955.37 26902.31 34216.81 31234.64 29238.76 29732.98 31212.21 32641.16 29557.54 32517.03 28472.18 24442.18 36015.93 27636.95 31460.86 32595.54 33784.8 38223.73 34270 31902.93 31068.31 33244.53 44605.31 36211.95 36242.41 34214.98 31307.51 33563.64 w/o MS2:"a,b-Dehydrocurvularin_120247" M+H_291.1205_12.5 16 47525.07 57333.46 55529.04 21 106700.8 28205.96 42189.71 47199.99 57230.01 19243.81 57589.19 37916.83 67739.06 66264.15 51414.91 40093.7 59937.98 49045.32 51561.35 28 42963.95 45294.95 62093.39 59293.34 25710.57 45185.78 68293.32 119949.6 60719.24 53825.67 28712.97 25726.66 48222.35 57218.61 54814.43 13 291.6475_13.73 0 55632.03 30131.87 97226.22 29 47915.07 46717.39 16972.08 55404.2 66596.55 66399.3 36974.31 33839.16 681 62306.7 30517.91 40114.95 25485.26 57839.58 49308.56 19 32400.48 45399 19365.89 44216.18 42336.91 20703.9 25385.49 35031.08 45008.59 51343.8 48127.16 48556.71 40424.09 25729.67 48545.57 32 292.1837_1.13 0 673861.4 734451 640288.3 0 701738 793736.6 735076.8 756234.6 646212.3 722535 673304.1 754042.5 717484.4 681088.8 788937.3 705478.8 643007.9 739711.7 696304.9 0 731397.4 754666.1 597839.1 703554.3 723596.9 768739.7 592061.1 665247.5 714137.7 685173.9 754387.5 724955.8 781713.5 663219 741599.2 0 292.9904_4.37 12 21945.29 27968.48 27785.5 6 38737.55 96473.6 16295.01 351 90185.55 26351.19 32220.9 82516.53 672 25501.99 41479.33 380 30489.73 24080.38 27199.3 6 769 23171.04 115531 858 622 27807.01 369 17331.79 18056.89 726 29088.81 70787.88 61340.96 29961.91 24525.52 7 293.0988_1.13 0 4.19E+07 4.39E+07 4.36E+07 296 4.31E+07 4.52E+07 4.35E+07 4.15E+07 4.19E+07 4.41E+07 4.26E+07 2.43E+07 4.35E+07 4.11E+07 4.31E+07 4.18E+07 4.35E+07 4.41E+07 4.34E+07 252 4.54E+07 4.30E+07 4.06E+07 4.29E+07 4.10E+07 4.50E+07 4.13E+07 4.10E+07 4.30E+07 4.19E+07 4.46E+07 4.42E+07 4.39E+07 4.36E+07 4.48E+07 123 293.1395_9.97 14 45212.72 121182.8 85887.34 36 98352.73 38130.84 88545.76 23268.24 130518.1 30535.28 58769.52 29265.56 163085.6 81239.2 59907.53 43667.89 116488.8 45873.88 76018.56 24 109830.6 142875 160221.5 129216.1 49435.45 24345.85 41695.22 42212.18 54593.04 71452.67 99357.39 31569.68 42390.8 112155.9 82865.78 39 293.1782_16.58 97 113657.6 148455 173307.7 69 183089.4 215 83875.56 36370.32 168216.6 90445.93 426 242 53482.9 186975.2 49395.58 80062.95 66624.84 47714.39 60775.04 140 70329.01 330 144787.3 121787.8 113930 39912.25 406 54346.88 487 65966.52 650 487 50164.13 58104.98 71637.56 82 293.2112_13.25 52 33974.79 65670.72 59398.91 19 39689.18 257 65143.52 27715.04 58399.05 51478.22 48542.04 39403.46 60980.33 49921.52 98650.36 53882.7 66297.16 43686.8 47768.46 21 85885.71 47992.93 68186.58 224660.8 72207.3 180 524 53813.72 735 696 719 671 30423.71 56779.08 43788.74 111 293.4065_1.13 9 113090.1 117359.1 119265.6 10 112291.3 138216.3 128520.5 151626.6 175489.9 129377.9 110263.3 107510.5 172257.7 99899.16 192215.8 99461.28 95958.39 126794.6 162951 13 123083.2 109852.9 73764.37 143777.2 130644.3 123549.5 100164 95334.68 127443.6 91136.28 117895.8 109091.4 118783.3 89120.1 123942.2 0 293.8199_1.13 0 249513.8 295759.6 245893.2 0 254185.7 372307.3 362427.1 275949.9 284095.4 248889.6 265458.5 220087.9 313000.1 246084.1 412522.8 227675.9 220418.7 357545.6 323519.8 0 300279.8 306608.7 156008.2 339812 264352.7 290284.2 153469.9 168778.4 330780.2 193263.8 223300.8 259888 289866.8 178713.9 266764.5 0 293.9671_0.77 638 41795.31 40293.12 38351.91 494 42388.77 38734.82 43096.77 39613.25 37652.7 36370.49 41645.67 41237.57 36573.07 37668 32897.8 27087.41 37683.58 29430.97 37702.16 698 29280.01 31793.01 35151.18 33910.59 31651.08 32998.57 28229.02 33005.36 29305.13 32860.13 26980.94 27440.55 33325.73 31566.36 26471.58 306 295.1174_12.6 525 56965.38 62646.14 71689.15 20367.54 65661.45 69836.54 59597.48 53824.61 64269.86 61481.62 72078.81 66454.23 58221.97 63586.96 72952.77 69147.24 60966.84 62377.48 65581.28 18715.31 64586.01 64929.71 66723.64 67737.55 64620.56 58196.84 56917.93 58464.89 64128.09 57727.26 74690.43 61110.17 49574.88 65437.62 67144.63 19484.06 295.1178_12.91 725 162573.7 119737.6 167979 667 106307.2 138497.3 145054.2 113201.6 148522.8 126181.6 121073.9 129788.1 132752.2 133312.7 134503.5 141467.4 139380.5 132536.8 139862.1 699 124846.3 123812.4 111198 137248.4 111497.1 96829.94 88369.8 122384.9 182473.7 100031.7 128781.8 120208.8 157205.3 140745.3 136966.7 46408.62 w/o MS2:Aspartame [M+H]_295.1292_4.23 3 35128.67 71038.34 54158.31 3 69360.13 27603.4 122254.2 41833.14 63303.84 39663.67 59327.36 45143.53 113332.3 30996.58 85963.48 37517.1 64039.34 40549.5 53415.63 11 81142.47 60509.57 50401.66 80422.65 35307.88 34806.55 42275.74 36798 45505.38 32175.36 40720.97 35231.3 36230.11 72563.27 59423.16 7 295.2262_14.75 55 44565.5 52836.53 52576.32 65 46971.05 250 47596.85 419 75829.63 53994.91 42420.28 616 77175.09 110324.2 62410.43 112194 57867.52 43055.59 52161.1 103 65045.55 47617.59 80095.62 133292.8 62724.75 308 210 33256.96 28247.1 59351.34 40208.77 426 43936.71 47565.7 51929.7 87 295.2269_13.57 87 112629.8 363678.3 223485.2 97 84140.9 35806.32 147702.2 53520.25 95412.59 77750.17 171289.5 135634.7 347704.3 319369.1 510169.8 92766.17 328027.7 101699.9 198261.1 110 484059.4 294877.7 327711.4 1103069 108822.9 593 83636.69 112627.5 63383.15 56137.69 96684.03 34640.71 84641.01 308028.8 216634.8 91 296.0661_0.94 3 127650.2 78469.72 107456 15 99361.66 136653.3 36998.43 104547.4 97534.3 90418.83 84266.66 114371.1 44185.34 192880.8 53602.95 84467.3 67047.3 141574.9 120794.4 8 79323.79 101267.8 37950.86 71232.7 264992 93693.86 82319.73 118806.1 185236.5 264728.5 120526.6 197418.5 129587.6 65604.3 130191.6 8 297.1333_7.3 307 34895.15 49800.21 44011.68 397 41842.52 44662.19 30992.08 27462.97 386 209 28083.67 46071.67 35505.68 600 28956.64 49411.55 51440.28 35448.05 38747.79 449 36130.4 53138.74 32179.6 467 124 334 48006.51 32578.61 47758.47 39435.34 49094.47 59823.45 38370.11 45417.48 56478.18 290 297.1336_8.3 383 20945.81 34570.91 29013.69 312 40677.83 33802.4 512 22664.71 297 399 34625.1 41099.05 26299.15 510 27191.94 27067.63 39415.87 24919.92 33152.45 345 38902.75 28171.57 499 237 185 363 24119.82 21452.98 561 24691.92 36940.5 45370.66 25102.61 40987.44 35762.89 390 297.2425_13.94 241 84034.22 266374.4 157087.3 229 62655.07 26214.56 73244.71 40242.06 81134.97 35959.02 85243.93 55499.56 291607.4 239758.2 292023.1 83046.88 235476.8 56736.95 145337 111 373727.2 267860 188256.7 965296.1 65220.28 35207.38 985 59988.4 27990.33 48665.09 80297.47 28450.61 52147.32 220893.1 136224 323 297.2429_14.2 72 65121.35 61786.38 87061.35 74 86490.63 683 84832.34 54918.38 160313.4 74742.19 681 821 88799.55 83321.47 28694.95 82985.59 71833.99 64092.45 67561.27 195 83540.86 57442.61 107797 74781.31 96250.73 43795.23 1208 82546.96 44710.53 82006.46 42332 902 62879.93 68564.2 69059.73 84 299.0229_10.16 60871.06 72274.87 75366.82 75866.07 66730.09 76488.1 81222.23 75496 77020.02 74125.66 78296.55 76864.74 70674 87795.8 92117.27 73382.16 84234.92 86398.71 80611.4 79042.41 70213.7 87650.78 85126.7 93162.23 94918.57 77762.34 90996.42 86652.05 87666.2 83728.63 91168.2 91887.11 89683.38 85739.47 93485.7 95292.81 78182.88 299.1394_11.65 40 32737.38 53445 52575.98 60 38543.48 47988.59 56047.62 30648.85 57964.75 38637.23 44974.79 35914.19 63193.06 49507.68 109 257 60262.11 40251.58 54511.93 32 47291.25 53958.18 126831.3 63592.11 49197.12 31523.38 37392.13 33632.88 60596.79 59705.58 58363.81 37263.32 36219.19 69843.05 70929.83 54 299.1397_8.46 34 14812.28 31683.02 29575.01 31 20036.52 22034.2 25823.82 453 31470.22 479 27632.15 23132.65 53058.15 32148.21 531 525 47235.54 23342.74 39518.63 40 43865 52108.46 100429.9 73142.43 30237.37 338 25352.4 24212.58 30620.44 47927.59 49323.57 23897.37 26935.26 53284.78 47244.2 43 299.1491_7.07 533297.4 809447.3 815277.5 963474.4 461499.7 1069134 1289049 990707 907624.4 528486.6 606304.7 657858.3 1049080 992589.5 652341.8 848155.6 1443455 1484043 875686.4 1021569 496183.8 791888.4 1221394 811126.2 720283.3 674607.4 772114.6 1164566 676774.3 1191075 876861.8 993513 1763396 915364.1 880907.9 993971.8 466490.8 299.1495_7.3 244250.6 321084 481650.5 494988 257833.8 567278.2 631465 400627.8 466509.6 218229.2 212191.9 376183.3 624057.8 405383.3 312251.4 431437.7 630854.9 647570.4 438195.8 614004.4 230343.2 460286 610194.4 328774.2 252228.8 279154.5 329617.7 609273.8 338520.8 549804.4 437186.3 662840.8 832812.5 530420 664298.8 540016.8 230271.3 300.9027_0.8 24 49583.04 48553.06 52843.19 16 46079.36 52203.69 43650.33 43344.52 49218.72 54143.83 39924.54 40660.54 49916.61 54634.95 55904.74 57002.88 48711.38 50806.18 52147 22 52059.58 54145.2 55561.49 53304.39 56085.82 51408.66 59353.3 57465.08 65286.24 57532.97 54810.22 56660.96 61108.54 60446.29 61945.03 16 301.0203_10.16 25237.74 28544.65 30371.91 32122.07 27053.74 31153.39 33903.77 33686.94 32503.65 32068.3 32177.38 30898.78 27964.83 36319.49 34883.12 28523.96 33501.34 33650.13 35831.37 33778.18 28631.7 36759.75 34084.4 37059.05 37620.25 31797.68 35297.78 35831.17 35292.24 36284.85 33373.68 40222.89 37528.75 34533.26 37053.3 40713.06 30940.56 w/o MS2:MLS002154093-01!Azapropazone13539-59-8 M+H_301.1737_0.98 7 33628.92 22530.61 30574.71 3 30467.37 1175 35671.39 210 33869.75 17543.92 37612.38 55297.96 172 38435.19 24586.36 41186.71 36378.66 41360.5 46084.47 4 516 29541.8 43844.34 15195.69 36147.01 54131.61 30369.88 39518.36 42395.41 53439.06 32533.67 54871.18 33485.53 35415.16 41968.57 0 302.0193_1.38 29 52439.19 69941.8 79446.11 32 80771.39 74548.9 69970.11 80033.68 55574.98 72838.51 31483.05 70897.7 73677.75 896 80066.29 55420.74 90913.67 89475.65 56891.59 76 67387.65 48376.22 71920.21 64721.33 37147.93 65240.95 79615.08 61000.44 62297.3 77096.59 80438.31 61209.39 74268.21 70547.2 74887.61 67 w/o MS2:TEGASEROD MALEATE [M+H]_302.1965_3.26 37631.42 44287.77 44162.89 44487.13 33507.87 48037.09 47950.77 46814.28 48807.98 54984.43 52332.53 52298.88 47372.71 52437.08 53854.14 50910.75 57708.67 50027.36 55245.19 52095.71 38484.94 60656.18 57536.85 63783.89 53336.08 59076.27 58388.11 58155.34 61608.98 59652.92 52966.13 56499.74 72344.8 57494.89 60908.25 58912.39 33775.53 302.2152_11.93 24 33683.61 63117.79 57749.98 24 68944.13 23422.4 94879.95 23118.61 58900.25 29771.84 95061.61 29648.03 73998 76308.68 56341.22 50005.48 76134.23 34792.46 57494.43 10 97144.13 128347.7 63824.87 136077.9 67897.38 36558.22 24319.35 44890.32 27383.02 48533.01 99517.49 45165.63 37262.37 75875.42 64815.3 26 303.0737_4.72 14 27950.87 54602.32 42787.14 7 49247.59 381 30575.23 29090.16 46753.01 335 73792.05 80043.78 37313.18 31166.57 142976.1 320 51256.57 26468.99 41212.43 3 53124.45 34683.42 107500.7 31440.69 26743.47 186 436 24384.8 63094.64 16712.92 30016.61 48582.26 31691.62 56429.82 51483.56 7 303.1205_8.66 39777.72 67854.09 106470.4 101020.3 39991.9 105505.4 102095.1 67391.38 88424.27 43256.07 36802.82 65242.36 123752 81707.29 44897.5 84566.41 119539.3 118075.4 74592.04 112887.7 40360.92 83215.91 102872.1 57525.11 60489.21 34636.55 43853.25 120092.6 54023.06 69274.2 82967.59 196698.1 199551 94955.38 134667.5 125418.1 42554.83 303.1205_8.92 15603.73 36612.25 49312.47 53599.7 14774.39 50847.82 52007.37 30604.18 37927.33 22521.33 585 33256.94 59402.23 42266.96 18894.26 35641.94 52908.78 49629.09 31032.17 49667.38 426 36276.3 45365.83 25010.62 25274.8 428 18986.6 56644.18 22761.9 31317.63 35099.05 82845.66 99946.34 35169.96 54777.47 54695.24 18263.45 303.121_7.52 495 17656.74 29347.22 24846.34 620 23941.18 27933.38 22841.79 19849.15 325 423 17811.86 31843.61 464 403 21867.8 27721.41 33851.46 22267.6 27721.81 15184.33 26236.73 25518.89 21255.28 554 389 575 29866.67 17606.88 544 28355.94 52728.4 39263.34 24634.35 38901.65 31738.58 526 Kaurenic acid M+H_303.2314_15.62 31 53890.05 62883.01 80213.16 16 51254.09 360 44767.98 246 217413.6 325 26514.46 20798.55 65172.8 61067.34 27636.67 68929.45 72771.73 50183.86 70231.52 27 87427.55 76379.74 44179.05 139601.3 107547.4 20976.81 378 248200.8 26988.21 51631.11 518 22808.83 45375.27 59611.57 70611.52 84 304.2123_6.2 17 25391.74 42914.71 31267.14 8 52398.94 131 53517.64 290 48279.4 589 46277.17 294 56232.18 38598.26 35012.69 41276.17 38783.03 21238.2 30122.71 9 23694.59 36045.56 49245.34 41457.05 34671.75 27551.97 137 47382.67 154 29233.71 17998.83 16627.14 23651.24 35454.61 32298.83 14 304.896_0.86 29 197127.7 243319.3 220964.8 38 229547.6 210527 233074.3 229894.3 192228.3 236251.1 230565.7 213081 221237.8 211074.4 259047.7 212679.1 229662.7 229599.5 226384.4 43 228244.7 261313.4 225889.1 257271.4 194430.6 242456.5 266383.6 192031.5 222199.8 226818.4 269561.9 228468.8 219160.6 228430.7 239047.7 39 305.1361_13.44 25 72595.59 75307.58 75359.88 49 93651.61 47036.19 75509.51 38329.13 83833.04 25044.41 60773.66 35354.98 57736.09 59529.37 60221.13 31827.05 45788.7 35358.63 33613.5 13 30963.61 49564.42 47025.49 44129.83 43644.98 26611.91 42228.09 91259.58 38987.88 39432.21 33235.16 29195 34695.28 32577.93 34612.17 9 305.1571_3.97 3 34182.05 46916.62 39476.88 3 30654.78 247 312 96 564 24969.5 52847.07 44454.74 29301.79 36246.82 590 75047.52 45443.21 32558.77 37695.2 8 19 122315.4 238 209 151 572 92079.37 58023.4 103696.5 29511.29 125981.1 16868.02 37400.02 51435.05 44504.32 12 Arachidonic_acid M+H_305.2477_16.92 161 269231.3 408857.2 555449.5 225 611264 124251.3 193044.5 159681.7 638532.3 210373.3 158948.1 93745.01 256672.7 709728.1 529735.8 411981.7 354069.7 249683.4 448127.9 559 376525.7 367230.8 608111.8 1047970 519316.3 211420.7 72425.96 254115.3 149448 309930.8 249016 169555.9 224055.3 320224.9 423730.4 243 306.8926_0.86 24 38693.57 38643.18 40202.03 25 38229.42 36132.32 31265.58 34206.38 28795.56 37954.5 31669.35 36326.3 31497.97 40520.04 36818.64 42734.48 37927.5 39343.9 34951.88 19 38847.06 44645.65 35338.02 35481.17 33985.39 43603.5 47199.77 34829.33 38675.09 39957.27 45363.63 35620.8 34365 35491.43 40880.89 25 309.0745_4.66 83 32718.14 23215.41 28453.37 87 120 116 51 182 48640.93 171 372 337 293 101 97966.04 60 21217.85 31542.83 26975.42 99 333 354 336 632 279 46 13458.34 228 124787.5 188 184 165 28628.21 20249.99 29835 72 309.2424_14.05 32 36222.05 34542.15 33547.84 39 27006.87 28311.7 56762.05 369 39312.41 443 39936.98 46418.92 27719.89 45796.22 37123.08 32624.59 31783.5 27244.16 27317.98 36 50191.82 25605.68 36744.98 17258.64 42853.39 20875.51 327 519 51054.27 20579.49 486 29684.39 33670.23 35447.24 24152.23 21 310.9129_0.88 17 16670.1 25178.81 22378.85 9 19181.29 19351.78 24398.53 21876.62 21260.32 25359.66 23225.04 23132.09 26513.08 20633.98 22040.47 22442.53 21874.61 23420.34 21621.39 9 24437.54 22234.56 15698.77 24558.44 24210.07 22565.42 23294.08 21795.35 23674.32 17064.61 28094.4 22936.72 25028.73 26841.05 23752.77 9 312.9196_0.8 10 31421.88 26689.48 26206.49 5 34372.71 26737.64 23684.31 26393.61 22536.55 27878.04 25675.77 34895.84 34842.5 35881.23 33670.87 30930.68 24782.97 32802.23 28028.68 17 26788.07 27055.31 22206.75 22786.92 30072.25 33397.85 25385.03 31935.9 28523.19 32463.24 550 29388.09 34773.38 31953.73 26300.65 5 313.155_5.91 22 18559.59 19689.67 20389.27 36 17512.5 18855.08 36154.34 20980.35 22432.81 20846.93 25211.53 19205.69 20982.78 21541.06 17460.02 18381.01 21350.37 22835.57 22811.35 31 494 19907.52 27926.28 13817.63 25182.1 19325.98 24605.22 24255.69 22956.29 21598.04 17901.03 22551.01 22138.24 23405 24688.88 31 313.2167_8.16 4 24008.46 70694.52 55500.84 10 36743.86 23180.01 111981.1 30631.52 113378.4 36881.26 74786.16 16849.66 92253.27 23339.6 78691.23 25568.21 73779.17 26276.32 51551.04 15 44559.84 115628.2 101484.1 53964.96 33415.39 23337.17 48239.54 24671.93 35214.04 26758.55 50058.21 27718.77 30348.72 75926.79 51864.09 10 313.2739_16.87 329 343173.7 509053.3 759203.8 291 528425 343041.3 345057.3 344573.4 432799.4 377980.7 221205.7 255454.1 303507.3 474551.5 402392.8 377808.1 438886.2 302234.6 525492 316 373185.7 300562.9 384419.4 603138.1 316136.7 249873.9 186325.9 261685.7 234744.2 261444.3 206187.2 242725.5 260945.2 398996.6 571958.2 387 313.2742_17.32 394258.3 3291424 4663020 6400066 331933.3 4760159 3040535 3182610 3003333 4075633 3319758 2018739 2252522 2823574 4592886 3535553 3657623 4232646 2737218 5255795 132052 3321810 2717887 3761949 5824942 3305477 2411754 1542472 2665031 2304876 2351298 1968822 2323649 2451687 3880278 5260677 104842 314.0956_1.03 0 142016.7 165892.6 162375.6 17 145831.9 165593.6 133701.4 136711.9 141008.7 151753 135546 134985.2 158092.8 134147.2 125421.9 142161.6 123859.1 155298.3 151650.1 0 158978.2 141538.9 83152.71 138604.6 135709.3 149528.4 137106.6 132697.5 139419.5 135085.5 141524.5 124927.6 133116.7 66301.76 145324.2 18 314.2327_9.83 21 116669.6 175249.3 151109.9 16 231990.8 24922.46 261015 70154.92 150606.2 130711.5 442686.6 71203.01 109950.6 194786.9 97255.52 221829 175968 106424.8 147189.1 17 156415.9 126895.7 161422.3 210033.3 152486 117527.6 27918.14 152643.8 58591.02 135801.9 220715.2 77376.66 109384.8 177184.6 149091.8 17 314.2328_10.17 9 47435.16 73308.83 60174.96 5 61043.42 375 110528.4 29587.7 68026.3 33624.5 181595.6 22218.9 72847.43 67432.08 47674.48 84003.57 68760.83 41151.73 55533.02 19 46962.98 55863.71 61545.71 67872.22 56610.41 53106.75 445 60974.63 24338.3 40486.46 37602.85 35293.52 41703.55 65131.7 53020.3 16 314.9924_10.16 20462.18 22163.87 22620.06 20610.24 21773.17 21757.24 21579.86 20659.26 21449.35 21618.46 22139.6 22373.53 19092.16 23734.39 20963.38 20540.61 22317.99 20589.36 20716.59 21452.26 18867.51 20675.53 20968.39 22226.09 21900.46 20195.42 21205.23 20774.68 20406.6 19405.72 21162.52 21846.39 22038.47 21068.75 18829.71 22882.47 19896.84 315.0831_1.04 54 1.31E+07 1.41E+07 1.42E+07 43 1.29E+07 1.45E+07 1.46E+07 1.50E+07 1.48E+07 1.63E+07 1.53E+07 1.20E+07 1.33E+07 1.23E+07 1.35E+07 112994.5 1.27E+07 1.32E+07 1.51E+07 60 1.38E+07 1.21E+07 1.26E+07 1.33E+07 1.27E+07 98991.81 208684.3 264339.8 1.46E+07 1.23E+07 1.35E+07 1.24E+07 1.47E+07 1.22E+07 1.54E+07 30 315.1336_9.99 22 34097.18 42126.82 48928.95 18 32323.55 47680.12 44176.63 392 110694.8 23248.14 21451.5 31333.24 49930.21 40191.45 28243.98 22434.65 51074.81 32575.41 52260.47 19 43841.65 41956.8 100984.9 106997.5 48046.04 31456.48 32704.97 40858.96 50309.06 70829.38 53854.16 33185.55 38912.7 76282.74 65668.93 44 315.1337_10.52 18 25142.04 34579.96 39687.63 14 32691.46 30904.42 31424.08 18367.08 47421.51 22279.05 409 28937.73 28440.95 32100.22 472 21455.89 44436.12 26210.26 36617.2 18 32190.31 40332.49 75231.4 82859.85 39286.48 22772.79 20929.67 26694.9 32415.89 53999.73 39590.98 23116.55 27313.99 49716.11 44174.99 25 w/o MS2:Progesterone (Prometrium) [M+H]_315.2327_8.75 16 17001.69 97343.28 60481.28 17 33276.06 525 124122.3 15824.88 109739.4 37058.02 136835.4 532 78317.53 13794.06 81548.66 745 106666 20360.71 62659.76 5 71290.07 229100.4 161298.1 102341.8 26710.06 970 94996.04 19077.32 24003.31 19722.34 69544.52 22468.15 21086.86 117821.5 74990.11 17 316.1753_7.07 12885.92 25478.76 20791.79 25736.12 582 24543.22 38099.91 32181.23 23516.51 15149.76 20273.37 19459.52 27180.13 29214 19922.49 25270.45 28617.78 38421.91 21851.05 25482.12 830 23364.68 35274.55 21493.59 20727.43 15201.14 22129.71 32449.45 20888.72 26607.42 23517.5 21656.69 41869.68 27257.58 25428.77 28427.61 743 316.2122_4.46 65696.72 77664.16 74019.43 73232.04 67354.52 63423.5 90539.32 68983.93 74749.85 67892.8 72932.3 81360.27 77830.41 71263.75 82648.2 79931.23 75192.34 74119.92 71877.91 81728.05 64740.16 76706.75 78095.02 79549.76 70620.75 79835.29 79683.76 81379.38 77540.1 86604.62 86217.7 84116.2 79874.66 81422.84 74510.83 78333.6 72130.59 316.2489_10.69 19 254552.2 509294.1 375748 35 719019.1 46074.22 416391.5 140433.6 361237.8 237318.4 1532977 117278.3 314656.4 537678.9 297192.2 498462.5 471670.4 256392.9 362331.3 30 335531.6 285946.8 383157 553757.4 361052.9 294437.2 44704.59 391208.3 112677.8 372775 419396.2 142661.3 239457.5 462178.2 374165.2 26 316.8799_0.8 23 29866.79 37105.7 37619.68 35 33820.36 37669.08 38265.21 34176.27 33118.7 38636.39 33359.02 32797.18 40532.24 38101.01 38771.15 40273.16 36473.03 39219.41 35763.07 41 41055.11 34819.34 39706.71 36311 41992.24 37859.21 41885.84 41069.51 45188.06 44257.8 50869.17 45162.45 41282.11 39761.48 48803.32 26 317.1785_15.8 35 53645.3 66390.89 78287.48 15 79130.05 188 39218.13 595 106976.5 30852.91 260 445 44953.21 102375.3 32590.48 68344.79 45162.98 29821.75 43645.74 69 38804.2 30104.37 54825.95 113069.5 72047.61 27991.42 120 39581.15 341 48199.88 170 181 30632.58 37854.99 39423.61 29 318.123_7.31 83198.08 146743.4 199364.5 185455.9 73342.41 194890 225120.4 116909.3 131628.3 62753.93 60343.79 127167.3 229597.7 147301 94346.58 134209.7 233222.7 206692.1 147113.4 188214.7 77353.89 168055.5 216513.2 113189.7 73102.35 66092.42 115262.4 217676.2 108971.1 217109.8 160769.9 239730.2 283565.4 170998.3 215476.6 191993 80270.66 318.1231_7.07 322672.1 455112.4 538078.4 495829.6 313705.8 464906.1 531029.1 395925.9 439069.1 350509.7 333189.5 370980.1 629906.5 509853.6 363029.1 418609.2 560452.1 461711.9 442324 491029.6 292755 519479.8 501863.6 394760.5 351419.2 356899.1 396768.8 583532.2 339742.8 536591.5 433828 572265.9 628676.7 483603.5 633501 546690.1 349540.6 319.0944_8.67 63243.32 92081.2 116647.9 120325.5 63627.99 126565.3 127772.7 78567.15 92957.41 59931.84 50186.02 77097.62 145901.1 90748.07 57865.57 100535.5 133769.4 126611.7 85496.6 123486.3 59356.9 93288.13 99226.62 56790.84 53911.43 38857.1 59075.39 127258.2 68169.47 67104.58 103569.3 170624.3 193071.9 78808.46 114032.7 99688.89 58245.54 319.0952_7.52 22633.57 20612.29 34360.99 32930.09 20839.56 35015.16 37736.34 27669.74 26849.29 531 15859.02 24721.78 38874.44 16156.97 22124.67 21212.87 37430.34 36869.74 24765.54 34484.7 21474.79 20295.26 24187.8 693 24892.93 14969.05 558 33438.68 529 554 20811.67 54754.48 29770.78 17446.53 24419.66 32350.24 21237.78 319.1153_8.28 20527.04 41446.31 60983.52 54670.49 19380.32 62659.46 60376.49 37972.84 49338.63 21717.37 32298.34 49680.98 81511.32 39338.18 29325.64 47089 62235.46 63510.06 41319.25 54329.76 20501.34 54090.1 49351.16 32813.88 19216.33 15982.46 25883.37 46771.73 55921.81 31303.8 47927.48 67892.2 93668.55 43613.72 77884.48 69579.16 22714.91 319.1157_8.5 29979.4 52779.33 100738 92955.53 26944.11 95973.85 100868.7 62158.21 78526.21 25000.95 28591.48 62669.16 127083.8 54234.15 47089.95 77500.8 70262.04 100160.2 62144.75 90695.24 25041.89 76056.86 80677.08 47239.66 24952.88 19427.48 26074.34 83902.26 72006.23 52153.42 83902.77 142101.3 162850.6 55718.31 103440 78163.93 26235.66 319.1606_9.95 63246.2 72332.05 88765.25 83849.87 51903.95 71946.85 71371.68 80669.72 77565.66 81892.23 69003.78 78405.07 70228.26 49137.36 81675.45 56038.87 88608.33 58712.1 86519.26 49748.79 48990.06 76294.33 65831.86 54956.76 64982.14 76087.68 67267.65 52849.14 56144.43 62082.76 53565.13 49186.91 70346.44 59320.93 74540.95 52634.74 45585.77 319.1947_17.23 74 355641 436309.4 424044.5 66 428828.8 91128.29 298932.1 163479.1 617425.8 222128.1 164387.1 146143.9 327534.5 465680.5 284166.1 466288.7 61373.74 226207.7 292365.6 369 348646.9 250140.2 366244.5 518443.4 307660.7 187092.7 519 229507.9 121967.7 208450.4 2024 643 234190.6 257183.8 286580.7 405 319.2235_14.2 90 60506.04 59192.24 58194.16 81 57469.41 163 71826.46 18966.9 124546.5 52997.81 601 602 68923.3 65908.98 186 58957.71 59545.2 50907.84 59783.41 59 68017.16 60332.1 75161.05 71116.62 71183.14 482 52119.59 63928.8 413 70895.25 473 525 49766.71 64313.95 30552.82 42 320.1234_7.07 42274.01 60691.71 96088.34 71073.47 41695.92 69020.9 75299.9 57835.8 60538.12 46085.95 45686.03 67318.31 80248.81 68471.39 46627.65 62458.27 79524.22 72276.91 64631.55 73960.62 43234.94 71724.98 74694.45 62696.05 53190.54 51873.03 59159.13 80833.52 52715.75 85302.42 67874.79 83065.88 97744.22 69657.24 90714.8 79192.99 47045.05 320.126_7.31 438 32479.62 43008.84 46159.89 266 44651 49217.14 32087.29 32691.43 162 191 32842.46 48830.96 36849 28713.11 34415.9 54414.57 48638.07 34384.8 44684.32 284 39097.58 50299.62 30447.69 392 335 29257.58 48362.14 27651.52 49627.33 38883.27 50314.43 66182.7 43225.48 49824.7 46172.09 467 320.8696_0.86 36 79247.87 96245.49 88850.89 21 96260.26 74672.28 83549.77 89195.76 75384.7 99973.36 94175.05 93704.6 85634.05 78518.77 100969.7 77546.57 93581.5 93343.49 86618.91 21 88459.35 110803.8 84784.36 103931.7 83439.73 106601.6 93599.55 71143.85 85691.55 83633.11 107331.5 91263.52 88114.75 95119.74 96636.9 18 321.013_1.39 13 25099.65 34458.68 30714.69 24 28697.54 28863.17 27096.43 31799.07 29380.96 31384.63 402 25309.31 27168.64 32026.92 28929.66 17087.78 34008 32133.07 26157.15 21 30937.63 21700.41 35754.16 25360.92 18215.38 24191.65 28509.51 27293.47 22436.12 34028.04 34458.98 18487.09 24199.08 32445.76 37811.12 0 321.0624_5.19 9 23499.06 34534.81 31194.96 9 35622.23 18819.95 29139.1 17452.98 32241.27 31446.38 33250.11 27559.58 39889.84 22799.83 53174.83 26599.53 36575.82 22312.3 30881.12 9 26575.9 39015.7 40721.54 38501.31 23757.32 21938.02 30453.88 23739.73 36015.11 18024.85 38040.95 19984.66 24938.84 36047.16 32305.66 9 321.1312_6.92 1224788 1759098 2993065 2337084 1295402 2484725 2982037 2073094 1934965 1146333 1210723 1850800 2797276 2156783 64311 2050536 3033061 2896123 2195381 2583378 1220696 2199563 2573353 1918513 1394539 1223012 1723335 2799567 1722583 2523424 2181921 2861935 3469094 2121277 2662081 2708461 1267409 321.1312_7.07 3430490 5179801 5578315 5820895 3610828 5491510 5978399 4841273 5023351 3976995 3735393 4273933 6199038 5815355 4081103 5130923 6239196 5664089 5040784 5960551 3632644 5403007 6290020 4941515 4384291 4139595 4800791 6757738 4306613 6886512 5265038 6840055 7940756 6040126 7309515 6546002 3970162 321.1313_7.31 2299882 3328074 4338365 3795437 2105532 4587469 4998417 2933408 3166794 1931936 1927059 3034381 5118258 3540946 2676012 3279187 5108007 4399266 3711091 3986875 2130786 3612750 4671171 2821314 2307835 2020142 2850580 5047772 2943949 4612874 3538248 4701954 6546109 3925853 4613023 4331708 2295702 322.8774_0.87 19 35076.55 33628.48 33028.51 19 30810.06 34538.51 33794.92 40966.21 20918.19 27387.62 31964.62 31715.88 34313.05 34515.58 32897 32692.79 34647.88 35032.8 35297.01 34 40146.17 31098.39 35057.17 38151.52 38002.77 38755.35 29072.18 42694.36 38086.05 40307.83 46154.39 35639.88 38306.43 35251.9 44014.48 20 323.0899_6 31626.44 26738.32 26042.2 30892.23 28765.14 28824.78 28587.57 18505.63 26653.34 33880.86 32840.96 32881.18 36487.09 23262.4 30023.92 37045.2 38054.1 22708.33 31721.38 29258.95 29211.21 28829.96 24193.26 24713.7 30672.61 26997.02 29420.18 40940.63 35885.75 26352.23 32966.61 31687.8 21805.68 33281.86 23698.97 32115.94 31659.32 Cytidine 5'-monophosphate; LC-ESI-QTOF; MS2; CE_324.0595_2.77 7 28856.15 24966.53 21301.93 7 27149.88 32153.7 31546.21 28755.02 24490.48 40740.64 24713.97 744 29269.57 20913.92 66 36257.1 18310.46 21600.75 24803.96 4 17591.75 42816.66 42237.41 22413.59 21245.14 23353.7 420 20637.28 638 20450.71 18 18910.74 21449.74 19712.69 20443.03 7 324.1416_12.85 29542.11 23713.89 27280.27 25187.8 31364.76 22609.88 23510.52 20936.92 25365.46 26937.17 24383.46 25173.6 24394.98 25316.63 23175.09 25273.92 22540.88 20912.25 19230.85 20377.32 24901.63 24273.04 21665.32 25670.68 26191.99 24521.22 22598.5 24837.27 23909.34 22825.86 21749.69 21133.34 22166.22 17707.53 22698.21 19612.43 22201.97 326.0237_8.57 19395.08 18912.79 20045.59 18199.01 24021.63 21406.48 42915.14 21319.46 39536.97 54215.76 43361.39 22853.07 49857.08 57173.61 25987.6 24919.39 25742.47 24381.75 48696.5 63366.34 29023.51 58027.82 54293.11 59918.99 58348.34 48555.76 52326.06 48946.7 57059.59 46646.81 60583.27 77355.16 43762.13 51058.38 57820.18 54827.98 36104.8 326.1086_7.07 20289.46 33285.05 34966.33 40098.26 20824.66 41180.27 45161.72 31532.84 34692.2 22148.19 22267.53 23518.75 38914.83 36515.99 22875.09 26612.96 45747.04 44372.63 30147.26 35444.87 21162.01 34550.81 38195.79 27607.9 29319.65 24854.21 26182.09 42847.54 21365.46 43625.64 33198.64 41243.3 52795.91 33377.51 38626.47 34727.09 20670.54 326.1736_8.6 24 46154.17 50529.93 56817.43 14 61638.5 219 58140.95 479 34105.38 23583.46 87591.62 33948.09 36657.4 57404.9 52130.04 64058.38 67591.46 26937.41 42012.13 26 35036.41 32817.54 35344.62 36517.01 23210.97 27983.2 301 32389.11 512 35425.73 53454.86 904 28282.73 28129.9 25307.5 21 326.3784_13.27 30323.62 29790.09 32499.86 35549.01 27281.47 29962.1 26642.81 32357.92 30787.55 28417.05 26477.02 33814.2 29724.38 27851.56 29535.73 26905.55 29308.39 27322.06 24287.53 29064.58 25237.53 33092.7 27605.86 30219.85 28772.35 25577.66 29894.92 28201.34 24759.37 27677.4 26434.73 28698.35 26446.51 29584.1 27834.94 25551.3 29593.54 327.0518_0.87 4 23973.36 18015.07 22598.53 8 19338.7 23087.78 20135.65 28149.5 589 24412.74 418 32015.43 19956.68 21892.01 16534.6 27614.68 24751.06 28989.43 25715.61 4 579 32468.42 25026.62 24632.18 25800.64 40049.63 22862.02 40515.75 24563.96 25649.88 31432.65 21621.91 25921.51 17103.37 23983.55 9 327.2899_18.99 363 111841.8 146631.1 214481.3 341 154451.8 100788.3 91830.94 98446.95 134426.4 127649.7 78440.31 101681.8 104789 1694 151594.7 128319.9 154843.7 110927.3 192932.2 141 124586 104838.5 157276.9 224088.1 121103.9 93826.11 515 104875.6 88783.58 89410.4 89517.35 58498.64 99489.9 155141.6 192515.4 348 328.2487_10.59 55 41258.78 59011.22 50155.76 30 119534.9 29761.07 102350.6 24002.49 56938.16 457 56848.51 350 195 482 381 277 59103.03 46504.94 51233.26 47 85363.64 87186.89 36029.43 66913.36 95489.56 88499.68 461 69222.65 27681.8 38406.43 30673.56 123342.1 49908.8 57464.11 55865.53 33 328.8984_0.8 31 154897.5 118424.7 152643.7 52 145706.8 148898.7 140695.8 136413.1 155170.9 153992.6 145617.9 150993.3 134823.7 167958.2 147961.4 152538.7 143826.2 149403 150032.1 26 138603.3 147999.9 138919.2 144913.3 155032.9 159589.5 140087.9 151319.5 150685.2 145021.5 123141.4 148176.3 150069.7 149280.7 140483.9 53 329.2116_8.46 44 17414.98 32184.82 25540.37 28 879 707 26679.23 337 62416.48 19161.47 693 14224.53 34393.64 574 29387.93 731 37756.37 18813.42 27703.85 22 741 52260.42 37792.57 35736.7 21409.65 20963.99 23085.56 634 28006.3 624 43095.77 21238.59 19855.74 37966.33 28199.63 18 329.2472_16.48 143 328484.1 456187.8 615914.2 69 402422.4 147368.7 329009 119843.5 905064.4 121272.9 206789.5 91709.52 404327.6 497441.4 344710.3 456399.4 399893.1 261202.8 471909.2 424 530786.1 452680.5 445810.2 1275646 397940.7 208470.7 80236.83 733519.6 168313.5 315464.3 178747 214694.9 239875.9 365244.8 506590.9 252 331.054_1.05 1113 3356636 3426509 3473238 1739 3375199 3356965 3187880 3273682 3091820 3736564 3412061 3602438 3277077 3006865 3406062 3256599 3313573 3292039 3252911 1449 3409557 3494855 3146587 3401508 3117647 3816367 2981083 2850176 3157002 3361643 3574176 3243549 3125800 3220739 3396099 1258 331.1308_12.88 25948.05 37555.84 72058.3 80901.4 23929.23 50250.47 62919.71 56246.69 46109.45 20489.01 28222.34 59670.45 76218.68 33453.96 36906.52 46191.64 54576.82 67701.62 31159.26 57877.3 21325.25 52005.84 53624.66 38341.04 34980.81 30328.79 36181.55 47743.91 37563.34 55024.35 44632.5 87390.33 52897.5 41217.91 78940.46 61535.45 26589.63 331.1893_12.37 28 50301.16 44730.61 56615.38 44 83 85 708 676 49455.29 87997.53 92 60120.75 1056 56549.34 255 56321.28 34871.5 51084.69 52338.8 30 65734.16 62 350 76444.04 49204.27 74 28573.64 57596.03 720 43277.96 67227.64 46760.94 44990.08 46353.05 16942.48 38 331.2271_8.16 25 27893.13 100016.5 69434.74 26 58774.59 25198.57 147056.3 30488.25 130401.4 42058.21 92056.13 18980.35 113674.1 19947.2 93355.3 38030.08 102166.1 30729.88 73606.22 37 67615.96 172192.5 147030.6 80117.09 48075.54 37813.66 70604.2 28834.47 59845.59 29176.13 72528.58 30347.62 39329.54 104278 77867.7 39 331.2628_15.07 57 31697.37 35064.14 39873.84 49 406 44372.04 489 25236.23 322 45446.03 613 322 82654.55 80403.68 305 495 32059.66 33034.73 32407.45 39 42100.07 46531.13 30856.38 297 30024.64 211 52330.88 595 24244.43 41753.7 40064.72 211 26770.11 36717.79 28031.62 47 331.2635_14.69 37 52807.27 77389.49 68352.25 35 33436.38 74722.57 64074.38 88836.11 98629.5 54122.73 68912.01 35669.73 75707.45 62179.82 60052.12 38821.81 78498.95 47211.04 59259.41 44 187817.7 72315.55 39718.18 64559.05 224 30366.46 88670.23 32365.58 83905.41 35805.75 54974.64 31267.84 44995.53 68094.3 61584.5 59 331.2841_16.87 126 77450.85 100513.6 176815.9 52 122217.2 82540.74 101348.8 80127.48 117433.3 84534.96 63728.38 68683.49 95364.53 116409.8 92363.52 102737.4 120328.7 81543.05 130402.5 124 105966.1 68904.5 94647.34 155607.7 71455.43 60809.91 51815.18 76338.83 74502.63 75390.62 52234.3 66215.63 62623.2 104272.8 154027 107 331.2844_17.32 108273.3 971664.6 1257925 1878807 95642.77 1614172 1012886 946224.7 925626.9 1464929 981425.4 564770 607338.5 885403.9 1540272 1013835 1134948 1151448 879611.5 1747793 39166.16 1161252 814678.3 1189123 2066938 1147646 710928.9 413871.8 931028.9 598482.6 723493.8 568948.2 761921.3 714332.6 1183190 1383676 541 332.2428_8.83 19 18094.64 30731.62 24799.97 15 33724.61 75 33872.91 107 30097.04 293 48897.23 173 31660.62 32171.84 26903.9 26995.63 26731.32 19365.48 20438.09 16 23335.19 20457.33 32368.77 34686.27 26588.46 15139.85 99 24609.67 132 19193.79 15712.65 338 16654.28 27530.19 20021.33 12 332.2435_8.7 11 29065.1 58327.09 39508.42 16 60053.22 118 56084.04 245 43664.27 428 155175.2 209 54152.43 43124.46 38544.94 50361.06 50345.58 23037.32 37166.8 13 28963.09 39157.82 49373.88 46568.99 44986.18 28466.31 95 45803.89 153 26588.44 19346.94 417 23105.04 46930.98 33769.73 8 332.331_13.09 32638.36 38271.12 27662.7 35175.91 23915.86 28307.84 32705.62 31091.78 30457.15 27644.95 26528.04 44073.53 29701.83 31930.4 30844.31 27731.55 27834.95 26099.57 28399.38 28660.22 24919.38 31004.03 28057.27 30065.29 30448.91 32256.59 25680.99 27157.24 34223.41 26028.42 31027.17 26826.54 31410.86 27311.04 26151.32 32407.58 29499.48 333.1442_7.74 17 21163.16 37297.74 44549.06 18 53248.72 33579.47 50875.92 27403.44 115288 50149.31 30126.74 70351.02 73947.22 75687.02 53111.35 53141.59 126747.6 85812.38 130898.8 21 107776.3 99173.21 228968 249334.8 124045.1 106652.7 87085.7 107039.2 152934.4 232475.3 151545.3 108577.7 140715.5 235050.6 229638.5 13 333.1448_8.2 28 24452.41 53520.88 51207.17 16 65743.7 36528.12 66984.75 33396.21 145737.8 59895.67 42840.47 85403.34 85991.89 83650.29 73411.6 59930.79 157951.7 106557.1 158256.2 24 134695.8 134245.6 272428.4 319643.2 161705 112298.6 110413.3 118978.1 183197.2 262266.3 189254.8 139506.5 160486.3 290366.2 272781.9 17 334.14_4.68 10 11615.67 17495.9 15154.55 7 22886.71 307 20852.47 12217.89 23732.33 10782.24 12493.41 16440.21 22069.29 461 17489.71 19220.22 19942.59 14469.48 15773.92 3 15982.18 20685.81 23268.47 27887.17 14724.88 12903.53 12090 17912.83 13240.63 14477.11 13078.12 15670.5 15565.58 20764.99 16482.95 3 334.9153_0.84 17 95750.92 98968.25 86814.1 31 80289 83304.55 84632.73 83639.7 80234.28 86168.05 80780.1 79093.79 96388.73 104804.3 87398.02 92802.23 87232.48 83459.48 96865.7 24 95113.02 83568.34 94525.9 91098.55 104407.7 89541.91 91059.3 94079.72 80138.27 91149.08 88281.09 97770.32 90355.45 98471.61 85499.56 19 335.0897_8.5 50130.31 70442.16 80666.71 76982.89 43332.29 89152.59 82536.21 55806.3 73924.16 42775.35 50728.84 64233.16 102420.7 59538.89 46462.32 63552.77 74424.52 75043.86 56737.16 72755.87 39242.94 64406.82 66164.59 38096.87 33806.64 33209.01 42154.1 70231.03 62669.81 43825.24 64243.45 90651 112520.2 60101.78 75945.55 71186.01 31465.43 335.0897_8.28 47551.3 54403.09 81822.91 71753.14 38931.39 86380.21 73097.98 57483.79 53048.96 39930.86 48133.03 66101.72 120781.1 54778.59 46385.8 71974.01 85994.8 100702.9 73567.73 88110.72 39950.13 84928.27 62346.3 45357.04 35091.16 26280.4 36217.01 61081.12 76874.59 63596.91 78502.12 99990.56 79372.53 69925.32 100391 94636.83 35513.68 w/o MS2:"MLS000876968-01!5-methoxy-8,8-dimethyl-2-phenylpyrano[2,3-h]chromen-4-one" M+H_335.1254_14.07 188943 88591.09 124192 75757.16 185594.7 131058.4 60607.93 97152.72 48282.02 95194.66 48869.34 91886.84 51300.34 68524.43 64580.23 78241.63 74870.05 89216.12 58529.64 53865.26 105382.5 82839.89 47407.66 93415.7 77701.09 54308.36 58478.46 63899.36 77464.87 47094.48 41314.32 58413.27 38131.45 47492.58 61680.29 37941.3 98856.07 335.1668_17.25 41 165202.2 184587.3 226241 100 207401.4 200 147208.5 107338.8 300065.6 123231.4 71564.22 766 209453.6 289557.7 161688.2 235826 162575.1 126778.6 177438.4 945 191637.8 119621 204022.2 303087.6 190987.2 88357.8 589 124571.6 77544.16 137433.8 103130.4 64979.22 122787.5 156658 183061.2 317 335.2192_13.57 37 82620.63 244508.8 132572.8 51 58598.48 596 78624.48 954 53408.46 64584.02 96000.52 82170.86 131551.5 158530.3 268655.7 53575.75 191394.9 87326.86 81887.69 173 183761.7 135699.9 130299.1 423140.1 184891.1 315 61030.66 53065.57 38062.54 24928.18 80374.04 408 65206.07 129010.9 124138.9 90 336.2211_19.09 376 190226.5 231789.5 407540 455 328351.8 61008.37 123337.7 80258.36 409884.8 115369.1 74221.76 67609.79 266850.6 377794 218252.2 259448.3 198270.9 136445.3 271106.5 194 292390.2 160262 315572 482254.1 249099.5 96756.08 980 137808.4 66227.74 150736.5 111192.9 55320.63 114260.9 199970.9 301894.6 330 336.8434_0.86 46 37857.41 44588.61 42456.97 53 43615.47 50472.04 47857.46 40912.79 41114.35 48531.44 44503.12 31926.12 32196.2 33794.33 51367.94 29211.04 37102.78 44782.62 42515.03 41 41283.96 43990.78 40052.08 48803.7 44408.55 43374.38 46771.45 32187.39 46353.04 34000.65 43572.28 51769.82 19811.7 47210.69 30108.54 40 337.0623_1 7 1475450 1790210 1460098 14 1308171 1615662 1448676 1614923 1537886 1571794 1592110 1399217 1618971 1396379 1549465 1574547 1431176 1506224 1508021 0 1750954 1403522 1400620 1578923 1447777 1408156 1309649 1356626 1399023 1371365 1433478 1424190 1416128 1350002 1518693 31 337.1053_6.21 172005 233766.3 269230.6 231484.6 190677.4 216589.6 372490.5 211679.1 247241.9 138743.1 147253.8 198825.2 279303.3 222651.1 170864.5 236638.4 254253.1 43687.93 206534.5 218076.6 183222.8 225555.7 182756.1 237799.6 145495.4 169520.1 206495.1 208331.7 164474.2 167958.3 235669.9 210872.3 347509 212710.2 246665.9 242878.9 199693.6 337.1054_7.07 1800818 2492774 2580881 2674482 1838729 2474435 2735611 2203458 2211839 1879533 1802578 2010888 2606904 2501455 1960725 2252154 2544762 2494108 2286900 2350966 1665828 2195528 2566146 2038439 1840009 1794537 1903294 2461771 1754559 2567906 2069899 2564854 2822133 2191228 2629843 2315536 1543582 337.1056_7.32 1303237 1601313 2120542 1531152 1235576 1953689 2161554 1560325 1345545 896819.2 1152025 1429727 2140613 1709087 1276300 1507121 2134152 1654961 1467432 1488438 948539.8 1639884 1616924 1307805 1184429 856991.8 1008757 1593233 1045832 1848956 1474688 1825618 2256766 1140828 1371381 1694972 1063218 337.1673_17.26 76 300306.8 360516.3 403510 96 369373.2 109710.3 253773.4 159756.1 485668 208542.8 138316.1 141015.1 323009.1 438834.1 274076.7 406466.4 289110.8 219577.3 290418.3 794 330327.4 221133.9 346476.2 487090.4 282187.1 169518.4 84623.92 204296.9 136507.2 235657.1 195740 109388 215701.8 258856.1 276973.6 392 337.252_11.03 20 50906.44 76103.88 80907.32 21 79534.13 535 114154.2 39011.38 40422.01 87431.51 186222.3 132643.1 62037.95 40001.13 72079.05 109 84681.26 50081.55 61253.91 26 86625.23 302 26 160001 33992.61 41554.26 90871.85 301 44348.81 62 571 247 47676.78 84766.55 72620.17 22 337.2741_13.59 95 100789 360232 510797.8 2931 146364.2 534351 235698.7 336062.3 350108.8 175639.8 225337.8 199124.6 136746 626404.1 183959.4 246840.3 184146.8 169197.8 434406.7 137909.2 101911.6 112776.8 88423.73 200655.6 267250.7 130471.6 496581.3 254061.5 310172.4 255545.3 303935.6 326512.7 128593 386230.1 592055.8 3504 338.2303_10.69 34 29990.31 54332 47324.98 34 41186.74 200 55733.01 625 38074.46 27267.29 90355.45 536 40392.22 40482.87 36167.8 38593.83 46502.41 29635.9 35992.34 28 35885.75 27021.77 34059.67 44070.52 31100.28 26998.14 229 32708.22 382 31341.92 30086.19 599 24559.14 43193.35 36724.32 21 w/o MS2:"MLS002472920-01!9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one" M+H_339.1634_17.25 92 127677.2 147639.5 163694.5 76 159838 109 109797.8 73956.85 210723.2 86096.73 62385.06 932 153623.2 182417.7 110620.3 184962.6 126982.3 108551.6 119099.9 624 184615.7 87072.34 153275.8 225824 141458.4 56834.42 300 119649.2 932 90167.7 80481.81 391 97518.34 118216.1 177805.8 120 339.2531_15.87 69 88926.67 137388 123067.2 83 84994.25 124440.6 123385.7 182939.7 238645.5 473 107598.3 101494.5 147051.8 72194.11 63705.59 93113.59 139591.3 99244.81 134352.7 77 144914.2 140754.4 87957.46 122340.4 296 90167.41 218618.5 94527.86 117863.2 80861.2 128195.8 78705.92 85228.78 129734.9 104278.3 67 339.2691_12.33 16 53336 106749 74038.81 26 136848.1 50553.64 112796.4 54385.82 48175.92 109197.9 154343.9 149076.6 54189.32 54001.87 89693.36 340 73875.19 49045.55 73884.37 26 163992.2 29651.67 274 254569.3 41224.79 56431.65 140787.3 33549.45 63001.04 286 43580.55 42756.64 51794.43 89216.22 89262.57 26 339.2889_14.14 78 54839.63 56686.93 105132.9 53421.65 143055.4 115565.7 204358.7 115370.2 92854.01 70128.77 101353.9 47605.62 204000.4 84420.53 64117.07 1513 60008 43997.75 84247.69 84343.84 189787.5 62552.93 66272.43 83156.12 47526.3 73914.36 150943.6 53387.86 46945.62 53481.02 96560.84 47654.71 38455.33 71416.66 86420.56 129725 340.237_15.22 100 70029.46 297298.9 413542.5 526887.7 415 439007.8 291767.2 254790.3 275776.8 340556.2 277547.6 205467 202143 271399.8 337306.9 307085.3 312658.4 344584.7 205400.4 161904.5 310 290696.6 218413.3 322489.8 386234.5 297460.8 102734 167865.9 131361.8 1437 1359 87007.05 124732.6 234683.4 219859.2 402405 340.2487_11.16 22 32322.38 33003.31 34814.21 28 27619.98 522 56325.52 28592.11 38421.63 144 41258.51 23109.52 23980.37 44000.68 26709.32 33451.21 32441.59 29861.95 34288.62 29 38845.11 48487.16 30081.04 44891.07 69201.17 28700.71 147 48540.98 30464.73 40498.91 22785.18 44795.86 30746.48 35125.8 33661.98 17 340.9318_0.86 4 37098.58 32201.25 51455.29 5 55091.79 39606.91 54527.5 50666.45 56235.51 43431.68 38562.05 33603.95 35025.06 45565.2 56711.72 37362.65 38793.73 41079.62 59122.01 10 42798.32 61088.98 63913.54 46252.8 57785.05 38967.52 69846.72 39321.41 58892.84 37834.91 36975.07 41964.61 37525.82 68468.03 42072.12 5 341.1961_9.88 498 31453.41 39129.78 35328.5 17910.1 33537.48 29473.41 33450.02 36273.84 25362.35 518 43753.26 40600.21 37536.38 24558.72 29846.26 29376.15 35762.27 29942.6 33806.48 396 29106.22 34388.27 26014.73 21777.51 25274.38 31039.65 43518.56 29334.48 35925.5 28713.87 39105.32 36992.11 26051.34 39974.03 30878.91 573 343.0247_0.87 10 20412.62 35229.17 20360.42 5 18008.6 24062.94 27550.86 26488.11 596 472 22948.53 29663.19 393 19071.44 18206.41 40776.85 27201.2 32569.35 21181.96 10 22851.16 28166.99 34473.28 15515.96 29432.38 41563.61 26125.4 779 36452.75 27769.39 23881.9 29721.56 33898.89 22742.29 24742.55 10 343.1606_1.04 9 34910.48 30885 41442.73 5 28450.86 20845.37 41893.31 31561.04 54051.32 37681.56 23240.77 20412.32 41863.64 35343.58 37096.43 31287.16 30105.98 34471.16 29830.1 6 23897.95 27391.66 41340.41 36894.31 28687.48 28696.29 43735.81 31017.35 22611.71 29884.57 36720.48 17639.63 40968.2 30933.84 37701.96 5 343.1618_1.35 19 68521.18 77330.74 82586.1 0 61795.55 79326.37 123609.1 42459.27 75616.09 101329.2 59486.43 62986.55 89335.93 103319.8 124887.2 84148.13 78326.64 76834.16 82716.23 15 56574.31 25205.78 114654.3 131810.5 96502.09 57001.22 70234.59 85325.92 85546.84 49545.11 84624.33 50097.03 94507.61 71316.02 84084.58 0 344.2066_7.32 92891.68 106666.4 87169.02 126437 94674.05 130173.3 156426.3 114465.9 129474.8 88575.66 77534.61 106426.9 3212 23624.31 100113 115981 110334 125300.8 80599.66 118151.9 76000.75 2099 124671.4 94626.23 78236.45 79711.85 89445.45 83414.98 83127.72 99617.33 105393.3 95078.23 81389.2 103639.2 110997.9 96954.81 66945.16 344.2068_6.85 50334.87 97052.46 109898.8 93120.35 62919.35 4286 128171.3 71097.21 92507.95 1428 1322 64752.46 105616.5 86823.74 65696.61 67766.41 113028.4 102119.3 89668.68 35849.98 52882.5 2127 110500.4 44984.57 57323.89 50120.03 1410 133112.7 52080.48 115542.8 76365.41 109212.1 130151.6 79831.6 83757.87 84585.69 924 344.2069_7.07 345691.4 372918 357786.2 355587.1 328970.6 398710.2 412044.9 370102.5 337511.8 291759.1 261887.8 327062 408745 294893.3 279839.8 294157.3 355894.9 375956.3 328434.3 350843.3 281611.2 287067.4 359310.7 318361 269950.7 283638.7 294065.5 328676.7 260212.4 297180.1 269154.5 287591.5 357443.4 269617.4 234797.9 244259.2 237707.4 344.2796_12.15 21 78893.88 98188.58 117652.4 31 156780.3 35190.63 58589.88 50013.29 65895.7 72199.8 287261.8 63894.72 51706.21 225072.4 66201.58 180486.7 99430.34 81452.59 114600.2 66 181603.5 75035.51 102392.6 233329.8 143696.9 94703.09 34521.65 150609.7 57128.58 103176.8 90541.17 83940.99 86413.52 99771.87 125377.4 51 344.8759_0.8 189 336919.8 302658.4 325476.7 134 324541.4 342141.4 335508.2 317857 352988.6 320813.9 320813.9 318690.7 277069.1 325418.4 336643.4 333531.7 330159.1 332307.4 343871.4 102 305379.3 320319.4 358317.2 329369.3 317519.4 326318.3 366384.7 335449.3 348254.3 363302 349166.8 334195.5 346207.7 348780.6 347926.7 190 346.0092_1.38 19 374128.2 616643.1 627175.8 294 597554.4 616044.8 575713.9 596404.2 449967.9 618473.4 347979.9 588969.5 485684.1 582657.6 599540.8 334705.6 678690.3 593799.9 461368.8 214 520923.7 372739.4 625636.3 517188.2 365656.3 396500.4 555944.9 509720.3 481234.3 698103.1 522401.4 406868.2 479721.4 628154 506470.8 208 346.0099_1.06 189 100306.1 94380.58 94749.6 307 103901.5 106893.7 111636.3 92823.07 89737.1 121891.2 90243.13 86250.85 108895.1 94702.02 86396.73 82204.19 84650.09 84256.62 100567.4 256 92478.43 106372.9 104748.3 109207.2 109383.6 89917.79 114449.1 115393 120901 111532.2 83929.17 126058.8 130575.7 102995.9 111281 291 50-22-6 [M+H]_347.2222_8.46 22 56245.32 110847.4 96364.41 16 58202.15 46690.51 129441.9 23101.59 243663.7 75345.52 54033.72 53598.65 105249.8 51503.73 107974.3 48635.78 122960.5 63863.84 94931.8 33 64193.32 203381.2 134616.1 110244.1 72871.46 82050.22 77726 45971.83 117409.2 54945.98 151147 79525.41 62564.34 128484.8 93037.39 17 347.2585_14.22 20 68320.13 47356.9 54523.48 59 42670.08 83213.18 40714.16 49632.28 43846.2 67424.57 38536.94 47819.34 69801.98 73774.26 40974.24 39992.29 45008.91 42079.49 52555.11 47 58596.69 33311.47 45185.73 42056.5 36416.52 26585.3 38709.02 43573.25 43791.29 53300.39 53875.62 44245.68 42128.23 38148.62 52158.98 76 Adenosine 3'-monophosphate; LC-ESI-QTOF; MS2; CE_348.0706_1.13 20 147470.5 238780.6 206413.6 36 297150.3 237374.3 132851.9 162046.9 100290.7 140792.7 95352.44 76662.43 62923.5 158901.4 294562.6 119670.9 153375.2 212745 201871.8 81 126298.9 309581.7 135323.5 276671.7 215115.3 279258.3 145543.4 188144.8 172834.4 176254.7 274946.3 212085.7 212155.2 144463.3 226311.1 73 348.121_12.55 61157.63 62755.31 60588.23 63570 44187.1 58614.29 60134.21 49418.32 61601.98 54723.82 58079.78 65617.04 61596.14 53028.71 64333.59 45819.76 60275.52 57600.28 55959.82 52993.96 63401.84 73234.61 67900.95 56208.86 57805.34 49502.33 59066.52 57886.41 61668.08 55719.26 74042.89 69217.76 52978.29 75598.2 49133.83 51421.88 69755.09 348.8683_0.79 39 35996.34 30960.93 28929.39 38 26799.91 41494.1 25824.61 38088.93 23376.64 36330.64 24790.42 26089.03 24081.31 24845.52 42077.05 28482.99 29345.72 37774.09 27678.5 33 21568.55 37130.35 42020.44 27337.81 41573.63 24277.11 28461.77 27194.04 41346.38 27925.39 31197.48 26827.46 26900.99 29332.39 27256.19 25 349.2014_11.64 29 30268.55 65698.13 50134.07 25 62 236 54230.09 91 83504.46 26969.55 228 67270.05 66013.66 21630.78 63 109 67934.7 30701.53 46108.06 29 70235.23 91 16018.42 60105.28 33776.64 22423.96 21 57788.46 53303.18 23190.47 434724 75539.57 29266.56 65686.39 49201.64 56 w/o MS2:MLS001143521-01! M+H_349.2015_11.79 37 311680.8 418448.9 383873.6 25 78 93612.59 647265.9 88425.08 328482.5 83672.57 122250.9 870227.5 709769.1 233185.7 116441 100194.5 433985.8 309955.9 387485.8 35 461724.3 41032.19 384667.8 398461.8 345463.8 274560.7 318 599560.3 457130.7 150723 1821116 589212.3 327836 446794.3 404918.8 55 349.2736_14.68 60 67071.08 107625.4 84133.58 23 75777.88 101480.1 93527.17 121536.1 149005 76354.44 98162.05 64229.86 127450.2 89161.95 71958.66 63208.72 103703.7 63593.91 92946.72 84 282831.1 100955.9 89445.05 119039.4 63403.47 58513.14 112917.8 77673.98 100194.4 68103.03 99009.71 51477.21 69223.27 97510.74 86303.27 132 349.2743_15.06 73 52787.03 56660.88 63222.13 94 47020.01 74396.38 55119.71 49100.07 70529.25 69717.93 44568.25 543 116315.1 102312.6 415 56819.31 60939.68 57125.21 50035.36 92 61598.11 59467.39 60529.26 847 41312.93 214 61601.84 48706.56 58642.23 76852.52 77158.36 293 38288.99 50524.52 49751.56 123 350.0866_3.06 7 34006.04 22420.78 32225.03 3 36194.66 27160.88 19598.4 38949.54 21384.32 35976.9 23273.9 33230.86 35877.48 38524.38 19173.93 35527.46 21346.33 34377.55 29078.77 3 827 20718.73 39073.55 16458.01 35777.42 38036.63 16099.12 31611.29 34973.85 33584.05 19158.63 34405.47 36663.46 28491.14 19630.37 7 w/o MS2:Ampicillin; LC-ESI-QTOF; MS2; CE_350.1164_12.55 43769.96 108468.4 52426.91 58467.23 40043.92 50111.15 77697.07 38482.11 41316.11 88912.64 33477.84 41065.49 43242.79 53354.05 67953.95 48222.55 64416.43 55101.86 26108.49 63621.68 47685.71 60873.52 69065.49 40480.86 38450.68 56441.27 43046.19 42163.72 66761.39 38683.95 52256.8 66432.71 53957.38 34651.85 24451.92 34000.39 49989.22 350.258_17.32 186 215168.9 353826.8 498878.5 112 346139.1 186335.4 191545.3 193869.7 270843.7 204046.2 98046.77 111886.1 141385.8 296381.8 204715 207006.8 244740.7 131846.4 294677.2 158 152279.9 133877.6 180503.2 293234.5 161301 105087 53956.41 124333.8 98434.22 105238.5 76046.46 105635 115067 199053.8 284037.8 146 350.8922_0.84 70 114402.2 133551.7 126462.2 76 138518.8 139003.4 125332.6 130880.9 128836.7 122573.9 136049 115615.4 120550.9 124530.8 133882.6 120301.2 122609.5 122431.5 129855.5 83 117947.9 119240.4 139787.8 134622.7 127139 121134.6 152293.7 126810.7 128504.2 124382.5 141032.5 134669.6 114998.1 138035.4 140027 83 351.0989_14.07 307160.7 125486.8 146542.6 80137 235582.2 120511.6 63488.65 95916.91 48419.94 90741.99 47081.02 81796 52142.63 67911.52 43665.46 86165.11 54330.04 63981.72 34483.08 32763.97 94505.63 44294.82 39090.64 51376.39 29766.42 34056.26 29820.94 68477.5 31848.9 23896.68 33718.27 40722.32 26642 20919.56 29831.79 21291.63 81116.74 351.1212_8.65 649 36729.89 41818.53 35908.25 25230.16 39173.79 42744.84 32919.69 33069.11 390 442 487 37109.05 37624 23584.47 33013.82 37541.17 45573.71 31702.1 36172.4 485 32520.62 39446.03 32188.65 542 400 31245.12 42368.99 221 43816 34958.12 43667.07 42649.58 31649.03 39573.5 38862.7 292 w/o MS2:MLS001075063-01! M+H_352.1659_6.08 16 42122.79 28123.94 36598.23 12 28612.69 25288.33 25311.91 34700.15 35290.02 42401.73 17498.92 34670.63 25511.49 98815.14 610 48159.56 29021.22 46121.29 37345.21 4 37444.18 24651.56 45260.79 41163.81 63831.18 29721.13 30118 50138.72 33275.85 53878.28 16889.28 34620.07 49524.3 28931.4 41495.79 8 352.8973_0.89 13 61100.46 69413.44 61598.36 26 42449.39 55027.04 51786.42 42568.63 47956.64 63104.35 63003.37 43978.15 56029.36 43214.75 50830.68 66112.25 47666.62 36943.23 42241.06 20 61499.64 41853.22 49552.32 52080.02 44234.53 46739.1 47812.95 63406.75 48240.32 49912.37 47122.46 41732.01 65991.27 40311.24 54638.97 33 352.9525_10.15 31876.28 34214.18 30298.29 32054.48 30959.33 25344.22 33285.09 27618.53 29504.47 29001.18 29974.21 24825.45 26396.82 28451.18 30480.15 23452.3 27738.89 27896.49 24079.55 24576.64 24238.72 26358.5 23050.87 26225.74 29913.98 25157.12 26947.99 25050.56 23040.63 21797.71 23921.34 22430.61 23226.72 24011.71 23554.66 24257.15 20681.26 353.0355_0.99 21 574185.9 733163.3 616557.1 21 597378.7 630518.3 610660.9 652663.7 593290.8 690097.5 662576.7 658792.7 669689.3 549934.1 670854 638621.8 636315.7 636578.9 635405.1 38 685540.3 645800.1 561955.1 660964.3 582737.1 699594.2 520670.9 507473 577436.9 563569.2 624273.6 574933.4 600725.8 548981.8 646319.8 7 353.2659_17.31 205114.1 1514510 2001033 2614398 169214.8 1686297 1053461 1164592 1076783 1489625 1105743 532274.3 501860.7 537465.4 1316849 806547.1 912327.6 824530.1 587203.9 928664.3 784 661578.9 516424 702030.6 1134382 606300.8 435857.3 291908.8 526673.2 439478.4 517511.8 375421 403379.5 458283.3 798146.5 1085951 464 354.1952_19.1 149 85414.77 98651.03 178333.9 223 137838.8 128 57781 268 184711.9 52379.28 409 673 125209.4 180735.6 110838.5 135232.8 100031 73238.74 152928.2 192 148673.9 91053.24 166061.5 246998.3 78850.41 49383.23 556 74610.74 782 82180.84 56820.16 446 61707.63 92665.83 144215.5 147 w/o MS2:putative analog of trichodinA M+H_354.2042_10.69 37 42760.92 72930.01 57495.01 61 73319.95 204 57063.07 21040.62 45464.22 40480.81 102612.2 21160.41 42508.42 59900.97 38638.4 55480.44 55281.79 39597.57 49911.19 72 40894.22 38777.12 47071.01 53058.85 51123.28 36814.27 211 45636.98 607 46944.83 43580.56 23344.53 28824.32 49772.96 41477.96 52 355.1126_1.22 93 152563.4 163726.3 185460.8 54 199808.1 143879.4 230478.4 96989.34 138014.8 107805 6009 159962.6 5666 118600.6 133054.5 3322 158594.8 133549.7 142491.3 58 118258.9 227340.8 125010.3 92345.91 140433.1 159234.3 145460.8 97216 173734.4 114582.5 115101 3067 138749.3 157249.5 126599.1 72 355.1136_1.07 52 150245.2 249440.4 149186 66 209418 203340.1 233575.7 181614 185675.2 157680.7 361635.3 142647 376074.8 93099.75 194307.5 262093.5 135803.7 195196.4 203901.5 58 192314.2 245236.3 113981.4 187633.6 217085.4 170828.8 155182.5 134048.7 191418.8 98409.7 184644.8 250944.6 162306.6 142159.3 227099.5 23 355.2635_12.17 24 191594.7 98239.43 148177.7 25 1362 62323.89 130806.1 1184467 411 196112.8 117098.8 376549.3 98051.25 76207.63 72009.89 69374.08 97964.77 176531.1 142576.7 19 224299.5 280 213 3064 118462.8 72723.27 81191.43 108124.7 118963.6 246 508 48255.92 177217.3 95392.99 164798.9 13 355.2841_14.53 40 59876.17 88975.98 123470.7 121 77909.86 65626.39 64874.68 58260.01 94249.63 65877.77 57088.84 62629.63 68994.87 88165.55 86996.51 69183.63 99572.62 65885.58 110774.6 77 76643.57 69297.69 81987.11 111556.9 78404.55 49977.21 43997.39 61747.76 52452.13 53673.04 54419.52 58683 80500.54 86350.49 96894.04 114 355.2843_14.19 98 111739.6 258047.1 228293.2 143 221017.7 127140.7 182053.5 118008.7 233883.3 108714.1 161346.3 101555.7 207011.3 236236.3 226359.7 150436 255987.9 113817.8 224244.5 203 182936.1 146666.3 224354.4 249996.9 136418.4 110953.7 96400.11 106857.7 101068 104179.7 128314.5 109784.6 92100.83 240655 279342.3 284 356.9084_0.86 18 104667.2 115844.1 100143.9 24 102696.2 102323.3 114578.6 119701.8 103435.6 105575.3 114034.7 103453.8 110496.7 111372.1 113739.4 105311.8 119035.5 117281.6 113682 20 117038.8 112399.2 112602.6 122018.9 118655.2 104254.1 125966.4 110155.2 115628.9 108088.1 124670.8 123467 109161.9 123363.4 111892.6 24 357.2787_13.25 29 142333.7 185613.8 167681.1 28 133063.6 42783.52 130772.7 232029 179862 253318.1 184073.5 74392.65 268096.9 2669 929444.9 199076.7 159141 128332.1 148483.3 28 68027.48 75528.05 148292.4 235494.9 49364.23 527196.6 151 209946 252726 478 52978.68 196420 208945.5 159425.4 234455 29 359.0442_0.96 20 872754.2 972876.5 891558.6 5 842247.3 943071.1 873911.4 893199.4 916665.3 925045.3 938621.6 984983.1 937725.3 880447.7 977394.2 922327.6 930992.9 944860.7 921461.3 17 1000175 915476.3 888274.5 980624.4 948565.7 985273.9 876538.7 881493.8 933513.2 955778.6 964787.3 946816.7 919014.9 938328.8 956668.3 6 359.1492_10.51 120 191387.9 238864.6 265216.7 151 139 14 24 162 1025232 196 75 41 44 45 1746884 36 252707.3 181587.5 286141.8 216 434 42 34 26 73 14 226 36 2007971 44 386 205 189451 252219.9 291250.4 167 359.2446_17.32 112 86203.5 125524.7 178128 76 121991.1 75356.25 93295.74 96755.05 113127 85696.86 54739.82 66965.29 56969.39 110682.5 77412.45 65528.91 89518.23 70201.16 101186.4 232 72288.23 40237.32 74777.21 122556.4 52457.06 55091.91 384 54202.6 39052.13 39106.39 237 52910.75 52056.14 80261.2 109896.4 99 Cortisone M+H_361.2015_8.85 8 62238.53 78311.83 78032.61 8 63491.66 77634.49 85567.17 41047.32 105606.3 72353.02 75687.82 39948.69 115861.5 93186.1 71799.94 67199.73 86286.41 62971.08 75393.77 21 74097.73 91982.79 129782.2 95269.75 60802.6 77301.41 58638.85 63567.25 87109.6 71046.16 98187.74 69140.98 64721.68 88049.48 80801.09 12 361.2742_13.59 43 357503.7 347867 967110.6 11296 713926.8 615997.8 597569.9 426835.6 580512.3 581390.4 566761.1 370201.6 367906.5 656293.9 798323 910633.8 767119 592220.6 588235.5 10088 10707 315996.2 492077 593910.8 805923.7 750725.4 340875 811026.8 422885.8 738928.4 291651.5 395092.6 340714.7 323242.4 854800.3 12411 362.2453_13.22 51 48287.11 32635.1 70039.39 105 43741.97 66115.81 45411.45 56333.97 63977.46 107885 62713.68 71504.42 77513.18 79087.3 65163 73275.71 64296.12 69786.72 98639.85 34 65672.03 76527.28 71287.47 122535 79863.74 122522.6 98233.81 90417.89 120886.1 70945.94 73590.43 98487.98 93910.42 104554.2 96088.16 91 362.9267_0.87 7 162339 161719.8 160368.4 11 167604.5 155679.8 204740 205476.6 172923 159564 192568.2 182845.3 190176.8 183041.6 190389.4 164244.8 201486.2 191276 180420.2 15 188085 173441 202962.9 204620.1 205229.3 178182.7 207473.4 219018.5 204533.8 197831.2 215822.8 216017.1 197877.8 201937.1 205917.2 11 363.1779_9.88 26502.47 72294.62 106417 83784.94 28751.88 91016.85 77721.68 97980.48 80793.23 60248.81 52080.5 68051.39 82272.34 88268.26 63461.16 94552.27 71191.16 137732.4 70288.23 91643.13 25458.9 84560.34 100151 74061.33 61147.29 55535.09 52679.98 85641.18 69942.03 69654.47 87219.49 105988.4 100272.2 74650.73 125497.3 77109.51 29091.71 363.2159_8.99 7 -1131.02 -8635.938 -6224.658 5 -1952.919 -1420.236 -8030.9 48 -6485.943 -3469.646 30 -2033.249 17 34 -9247.944 61 -11890.54 569.3271 -2240.311 7 22 -4842.012 985.5562 -4673.849 1702.766 -1350.425 -8469.917 74 -4292.463 51 -3849.094 907.7026 917.3243 -12408.44 -2479.92 8 Hydrocortisone; LC-ESI-QTOF; MS2; CE_363.2173_8.86 12 258797.7 623999.4 483650.6 12 310420.6 364131 769739.3 219452 804824.4 313997.7 827853.6 202770.3 604464.3 237887 620898.7 205248.1 660315.4 271369.4 448702.8 12 722640.5 500207.6 1201203 625527.4 195816.7 363814.4 492377.1 189892 445842.4 171266.9 433805.6 465670.8 276919.4 643643.6 503131.7 21 363.2203_14.25 180649.4 190668.7 174511 170218.5 160735.5 151617.5 188638.1 171839.4 151470.5 170101.9 159639.3 265270.1 217211.7 214788.4 176521.7 184471.3 214168.1 181380.3 169165 173494.6 196665.9 209803.8 166649.5 169405.5 177487.7 160433.1 194899.5 197025.3 166660.1 167946.2 184406.5 227997.4 195478.9 209781.1 203393.8 184958.9 206144.3 363.2906_13.86 61 44812.26 41049.45 100846 609 45444.18 75139.37 88212.13 58870.92 61950.29 68872.39 60819.22 73086.03 58068.69 96164.24 80075.63 92430.82 84364.69 52903.75 103007.6 597 74600.88 59003.77 1328 79607.77 1230 77112.56 988 75307.56 53824.95 90708.49 104419 85769.86 48693.11 64912.14 68851.36 35468.91 365.1055_1 212 51175.67 59514.93 68039.23 269 84337.65 42954.88 45723.59 53791.57 50062.38 33090.7 97944.36 40215.66 17167.18 33639.51 118840.9 17322.03 78254.89 40199.96 61767.39 231 88873.43 64506.76 50095.4 38619.64 30537.8 66700.77 43354.36 22660.22 63101.19 26371.01 96897 101476.8 55080.84 79844.26 65418.1 344 365.2776_12.16 522 31323.03 34959.21 44555.15 565 679 29149.38 56649.68 30179.41 28926.64 30727.18 29026.64 31811.66 27058.69 538 33228.08 26336.37 29266.74 30375.74 28289.18 645 27788.01 53100.17 25687.74 42388.8 25080.73 28798.95 25321.27 26379.36 28883.24 478 28332.72 606 30324.24 31395.19 29861.72 577 365.3003_1.36 419 23157.98 35165.07 34853.7 384 24144.42 24078.25 15513.94 23396.21 29944.75 29149.71 24840.15 24645.78 32047.5 19873.64 16122.6 43504.53 37198.26 33771.7 25137.57 259 24298.72 29416.07 24130.38 20513.16 38237.66 19974.43 24877.69 30439.37 25430.92 22358.3 33806.84 18081.28 29955.19 29712.93 25682.06 256 366.8663_0.83 36 22890.01 29360.87 32385.43 36 27094.13 29238.95 24504.7 30075.5 25642.21 29834.49 28890.33 34807.66 25841.88 24328.73 29171.1 25093.73 26484.52 29049.06 30295.03 32 26907.38 28293.18 27082.85 29835.86 32094.87 25940.52 25231.3 587 25538.42 22409.27 27709.84 26606.66 24218.35 35764.1 26089.88 31 367.1573_13.57 50 43633.91 114897 118327.3 19 41757.6 296 57367.85 439 69667.2 66031.85 62882.15 54317.51 78958.8 81150.37 160563.3 45333.65 111445 61585.49 65979.2 39 149932.6 96527.85 95540.22 235196.5 93378.2 184 33721.31 42227.45 451 493 26582.47 422 19658.88 80099.42 67371.23 46 368.28_12.07 17 91085.77 97412.2 110348 22 121162.4 24330.75 76929.05 44098.4 88927.58 85965.55 196761.4 69495.61 40434.38 346013.7 42236.58 304088 94025.41 95981.08 109886.1 18 307801.5 62746.9 101241.9 248574.8 171057.1 73417.41 420 135897.2 48257.83 93218.55 82733.79 66215.85 91732.81 102532.3 110116.8 13 368.8745_0.88 29 53864.13 50426.27 50412.08 29 36600.5 33670.59 46850.2 35391.59 43101.99 53691.07 61392.36 39703.89 55456.85 42599.87 34086.04 43014.46 46065.36 32697.86 43409.96 36 59832.31 51267.66 48278.84 49533.67 35201.62 40545.48 50512.41 46389.92 36877.47 48776.56 53708.79 48709.41 53138.99 48336.99 50569.29 31 369.0083_1 26 68898.98 74947.98 66986.27 42 62245.92 56216.71 66207.52 56262.82 54068.15 77977.3 63359.1 71898.43 67016.07 51141.9 68500.18 67163.7 57635.55 54012.36 52548.91 29 52842.23 68990.99 53420.1 60896.17 50556.05 53061.59 48475.72 43107.04 59656.73 57662.07 55260.8 55372 58548.53 63021.64 57957.68 23 369.1959_19.33 314 211126.7 294407.2 459325.7 438 413198.1 394 191815.6 110427.3 589509.7 162210.7 129836.4 72402.7 388445.8 566661 726 2383 333495.1 201794 504187.7 158 460923.2 280882.4 539259.3 876310.6 454502.6 161747.1 434 1261 100697.4 254960.9 171871 957 226837.1 328394.1 512978.7 103 369.2405_17.31 54412.89 174889.9 221508.4 271506.5 426 186127.3 150399.3 221752 216312.7 291313.6 216372.4 132163.7 69586.41 111907 138763.6 109671.9 149461.6 83317.36 69715.77 156132.2 305 144684 71601.51 131261 207746 126399.4 101131.5 53275.95 121006.6 99785.86 106853.2 97851.32 86907.16 104818.1 120405.2 116211.7 291 369.2787_14.43 21 34821.12 54641.08 45201.51 71 32662.05 49005.87 56748.48 58722.65 113705.2 218 56471.48 50188.34 65343.71 758 617 1031 61001.07 38754.27 56151.69 83 71268.11 68232.1 673 992 201 52517.6 160693.7 45487.47 63699.5 456 60035.61 43902.13 43132.13 55195.61 48085.64 71 369.2787_14.26 60 47075.54 69868.43 51655.36 39 36215.17 51045.23 67084.95 66304.66 112295.7 254 69588.98 53125.5 72368.63 645 649 49685.25 71331.55 48742.38 61406.19 139 83094.65 63545.82 1177 43005.41 520 43082.59 147277.2 52272.65 54966.36 531 54004.9 51126.74 36798.34 64501.7 45104.2 72 370.2958_12.42 10 109495.5 87188.64 154487.1 10 114469.1 34338.92 65076.33 50640.88 90993.14 89581.94 156831.8 63296.05 51772.82 466361.7 58244.57 321568.7 111878.8 126730.1 177337.4 10 307893.3 78542.16 134695.7 386958.3 211665.7 98197.01 330 193880.7 64403.38 153984.3 80288.73 99479.6 124882.4 102730 157791.2 16 w/o MS2:MLS000756699-01! M+H_371.1834_11.79 23 41396.82 56832.19 48437.46 27 37 255 62670.28 269 32635.52 287 437 69826.02 65232.26 51872.2 615 373 50197.7 40426.76 43136.83 20 73974.48 127 42858.44 59002.32 44297.52 37168.38 45 66924.66 54982.81 622 173223.1 66386.07 42309.96 59709.46 61413.2 20 372.8828_0.86 34 53276.15 61361.95 53594.08 25 57053.98 51665.48 56268.56 67629.94 54564.44 58746.79 61672.84 58690.58 59403.46 56659.62 63144.09 58601.43 64321.09 55225.22 58627.43 21 56858.28 61410.37 60885.22 66874.02 62533.98 65683.88 65306.23 56469.38 63577.16 58852.25 61569.13 61968.35 55786.26 62847 63062.78 26 373.2743_12.14 31 102370.2 64184.3 91792.72 19 100247.1 47406.53 97569.95 638918.8 45096.66 109020.3 96282.76 222530.5 74242.31 45756.3 50020.61 40503.62 70933.69 104378.8 94099.2 13 168267.5 982 34357.8 106190.6 75151.35 38040.42 48705.86 66553.61 81621.02 196 46289.18 49712.32 108393.1 76705.84 96239.67 13 375.0174_0.95 32 465219.3 497356.7 474480.4 20 464998 415619.4 473254.9 448431.7 478865.7 530040.4 474692.9 537117.9 498683.3 430342.2 495977.8 475054.5 480532.9 471281.4 482197.6 14 506714 537388.1 424857.8 502655.2 484360.5 535266.5 428845.8 408981.5 464495.2 466328.4 517973.9 482639.3 479184.6 492585 498485.7 7 375.0822_12.56 260583.8 206596.4 178443.6 267415.1 224034 245086.2 226762.6 173083.3 192134.2 220630.1 195855 247983.6 220762.5 240191 201463 230480.7 236424.6 215807.8 180773.7 225963.5 220441.1 227755.6 219228.4 227736.9 227051.3 220544.7 208576.2 214133.4 213049.1 211039.5 212477.8 233572.1 209057.9 201554.1 180662.2 211363.4 262827.8 w/o MS2:MLS001146901-01!21-ACETOXYPREGNENOLONE M+H_375.2508_12.56 101710.7 113471.1 85151.42 129372.3 107594.6 114529.8 91141.64 77801.72 109678.3 87202.36 95348 125178.8 109376.6 93599.95 116155.9 98858.53 102042 106454.7 75090.57 68919.51 85556.21 90281.96 101417.6 95853.26 120346.8 43013.14 135482.5 91329.01 84765.19 84159.06 110859.8 113939.5 102767.5 75324.34 102330.3 117483.9 117363.6 376.1378_12.91 32 42965.66 36254.3 33223.45 71 75937.54 36190.05 56687.97 28644.06 49544.24 44417.88 32709.67 27500.15 28456.28 37569.78 32504.39 43008.29 42588.48 34173.38 52023.73 50 29929.66 31731.03 42887.07 43021.2 32170.21 40393.6 26957.98 31199.45 45504.54 26765.96 25353.87 45129.43 38357.78 27164.06 39034.28 33 376.1756_10.51 24 54839.58 59792.27 80628.85 20 24 15 20 46 193523.5 30 29 10 144 5 293604.3 19 66304.13 53970.5 84229.67 53 82 15 15 5 30 15 58 26 300678.3 21 63 31 65541.25 69224.14 70286.43 27 376.2592_12.42 464209 398930.8 507256.4 528037.2 515107.2 482769 372230.7 381347.3 547802 11174 582137.8 495221 542092.3 425411.1 536593.6 385233.5 17797 525059.4 342287.9 342066.7 524276.7 23335 338432.9 16336 14166 500152.9 453870.6 293204.9 527073.4 579462.2 465767.2 410686.5 15777 342919.8 302296 471751.9 575579 376.2602_12.56 3.44E+07 2.77E+07 2.61E+07 2.65E+07 3.28E+07 2.66E+07 2.57E+07 2.51E+07 2.44E+07 2.43E+07 2.91E+07 3.15E+07 3.00E+07 2.41E+07 2.45E+07 2.44E+07 2.63E+07 2.93E+07 2.36E+07 2.47E+07 3.12E+07 2.63E+07 2.43E+07 2.41E+07 2.42E+07 2.37E+07 3.31E+07 2.32E+07 2.40E+07 2.88E+07 2.57E+07 2.69E+07 2.42E+07 2.28E+07 3.01E+07 2.35E+07 3.15E+07 378.2896_15.23 269 240676.5 1381989 1652421 1422459 244763.4 1704380 1129633 997884.8 913363.2 1552216 1081850 826854.4 834837.2 1186435 1286256 1308196 1265275 1397793 810854.5 1578786 454 1129133 893205 1334112 1416706 1245352 822158.5 594142.9 912517.4 862561.3 835777.9 801520.3 898736.5 917051.2 1232763 857196.3 378.901_0.87 7 113016.3 130537.8 112719.7 11 123623.5 113824.8 151639.4 150469.2 130128.5 120359.1 145234.2 149960.1 148794.4 129510.7 156121.9 114029.5 149636.3 144700.5 145711 11 137195.3 143040.3 143200.4 155291.2 146649.3 147511.4 152902.5 135898.1 157130.7 139187.6 156970.4 161655 128427.8 152144.6 149928.8 15 379.1523_9.88 88979.34 126630.7 218995.6 169549.8 83761.2 157732.8 143593.3 182812.8 137390.8 137005.9 105010 152011.3 147925.8 4277 106087.1 178362.4 137217.3 221073 126400 153960.6 71948.73 164114.3 201948.9 5511 160273.4 90804.55 93984.07 142936.5 115278.1 140735.5 136978 225157.2 153460 126318.7 210866.4 161918.8 54701.79 379.1942_4.32 3 157103.9 215306.1 190479 3 195066.4 35950.58 12755.64 11980.66 16775.02 141145 314869 152876.5 40158.88 239632.8 29849.11 242606.3 243294 166332.5 203950.8 3 56 521745.7 12901.94 24298.94 13208.59 74608.05 408742.1 188877.4 438662.1 132485.3 558656.8 70236.97 170289.1 235760.6 207559 0 379.2146_14.78 60436.57 74553.41 64815.79 55483.51 60670.09 71386.27 87036.9 85752.82 61230.86 88979.94 80532.23 94718.34 85213 75492.73 77624.34 66009.98 79403.03 63279.06 77168.76 64463.75 63442.29 101377.3 65376.55 68652.7 68511.93 57682.04 71854.82 67333.88 61997.16 60287.17 64920.35 78694.3 64920.79 73255.47 68848.96 65013.91 70282.37 380.2563_13.22 27 368259.7 190181.3 497432.8 121 334938.7 498344.8 214659.2 407149.3 194525.2 517344 157074.3 274275.6 175573.4 422047 274648 391951.8 258784.4 360312.4 527232.6 100 284137.9 419105.2 232645.5 393683.5 404290.8 562325.4 241167.8 445991.5 523118.3 313425.3 220333.4 537432.8 339609.8 207004.8 492754.9 305 380.9017_0.86 15 47130.13 -4459.451 30206.99 15 45611.76 43957.61 45163.26 47640.97 43487.91 51465.27 47373.17 44074.67 47857.98 49716.82 49892.71 -489.4401 48749.15 52612.29 47985.86 24 1034.266 50875.64 46715.87 54282.2 56989.25 55140.25 52654.9 53944.5 54147.18 52982.24 50872.86 53699.59 47743.68 56838.03 51321.24 24 381.0262_0.95 9 541904.9 637330.3 578144.9 4 576540.5 576185.3 604675.4 526686.8 583031.8 576577.3 606092 614566.1 584806.8 540958.8 662088.1 544272.2 623592.9 606515.3 601594 5 652098.4 652871.3 563993.8 631767.9 631046.8 684961.8 605236.3 559581.7 577158.9 620349.6 631963.8 667414 581870.7 660705.6 658619.2 5 381.1306_9.73 26 20876.4 24283.74 27074.45 25 26 17 8 55 88020.11 35 31 22 21 18 133159.2 27 28775.9 23199.19 28116.62 36 68 13 22 31 22 12 92 13 221486.4 18 86 26 26093.35 29796.49 33153.8 29 381.1313_10.51 103 194926.7 249520.9 278174.9 183 132 35 29 212 658750.7 304 97 95 249 33 943061.4 56 270473.5 224426.3 294828.6 336 24391.49 60 20 16 77 18 439 520 1122939 26 28999.32 142 255101.5 307714.5 361727.8 249 381.299_15.22 395 1656714 6505587 8092101 9530512 16984 3712605 5061687 983874.7 4069832 6263398 4648981 35801 3542863 4642726 5107344 5424832 4948632 5283441 3254768 6029388 389686.7 2811423 3300649 978213.9 5725610 732962.8 2139891 2546719 3201917 3677867 654481.8 2604636 2988295 537688.8 4823518 4993267 381.3149_11.53 12 26509.73 41242.89 35903.48 6 397 34060.29 59194.47 25707.99 47526.63 35921.79 77769.45 26297.78 45955.1 49886.15 62602.85 29132.04 36343.92 23934.56 34341.8 6 66508.04 46877.52 41251.54 21671.49 36908.43 31207.72 24744.71 41928.98 42562.96 29835.91 27342.42 38227.4 27728.49 40507.14 28281.57 6 382.2722_13.4 13 106225.6 85067.84 185504.1 43 86460.24 168123.8 88024.23 99143.94 85298.16 148940.9 71426.16 63039.83 56238.68 127048.4 88633.97 113158 94786.05 99478.2 162598 25 68262.93 151994.8 111278.2 151895.2 147755.9 135945.2 75874.25 104373.9 123633.1 76622.54 85150.58 99409.58 90011.14 76926.3 168152.4 84 382.767_0.94 9 25614.71 25311.51 27828.43 4 21113.03 37084.7 26684.31 32126.93 35688.31 26994.51 30240.91 19216.22 30637.35 30044.37 27219.99 29362.06 25760.15 26184.86 24671.58 0 34807.53 429 31344.46 27794.88 33290.19 27612.88 31495.81 39454.64 28393.01 39864.05 22958.45 39112.09 28438.46 30414.18 35776.4 5 382.8985_0.79 249 40371.94 37813.67 36977.61 182 35902.25 41780.15 38661.68 37624.12 38476.16 38888.17 40173.56 36108.2 31510.83 35636.59 38460.7 34972.69 35426.09 34933.13 32069.52 211 32580.39 35860.64 30945.97 33927.32 33208.02 36616.77 32724.17 33869.45 29224.37 31400.66 31329.86 30735.58 30284.69 28093.63 31473.29 186 383.1017_7.71 59576.69 84096.2 99582.94 93270.61 51862.78 107620 109775.7 79008.65 3473 2256 1713 76869.63 99453.84 81974.52 2718 78876.34 105529.5 98438.2 81048.48 96632.91 47079.55 80321.12 98294.27 35290.36 45961.63 45660.98 59391.81 111102.4 2016 90593.66 2711 124487.7 128459.9 86190.95 107399.4 97947.47 48731.5 383.1019_6.92 91700.48 325393.6 337100.1 334472.1 90849.49 260278.6 257301.1 66146.16 120452.7 2196 71654.59 109641.8 253937 123760.5 2531 32548 265095.3 299953.8 136848 277704.7 83443.47 115275 231069.4 43721.88 84608.67 66768.7 104118 155172.3 96081.98 96081.99 133581.7 347889.4 179571.9 110293.5 129373.9 143186.8 76936.38 383.102_7.32 190800 266862.1 281494.5 250133.8 176663.2 272438.5 268620.9 217912.2 226199.8 1449 154829.9 213464 286950.2 228709.6 182441.7 223647.5 261896.1 246777.3 227295.6 69301.15 166388.2 219153.7 247162.1 188698.5 4449 147926.5 196277.6 280810.8 192858.6 240694.5 214142.9 263751.6 284698.2 224362.5 253896.2 225817.1 168639.6 383.1153_0.97 6 72348.04 72402.9 63478.31 6 83313.84 105927 90706.43 87780.84 64058.87 97986.55 149190.3 48622.96 79496.73 57859.65 115091.1 62692.98 94507.71 66012.88 88093.51 6 103603.4 98566.41 80229.99 54586.91 67423.02 90931.91 123997.7 81570.09 78980.15 71533.27 163265.2 74354.99 85632.23 78560.88 91028.88 6 383.3313_12.15 8 38045.2 40383.57 41002.73 13 27125.82 58308.27 40866.64 30578.56 56386.55 52847.52 54176.49 38422.77 509 59579.82 38877.58 35029.83 41620.24 33523.21 49962.57 9 86210.35 57638.71 77048.23 34783.81 51637.28 32244.76 33390.01 37431.75 45944.56 28856.12 31100.29 28906.48 35137.32 39662.41 39036.55 9 384.1157_2.99 6 41901.55 47254.34 41218.76 6 42591.84 38689.22 54448.91 39198.66 49285.2 35739.16 41464.86 44853.8 43381.81 45703.29 61145.76 45214.96 50945.31 44376.92 46761.22 3 35119.4 58154.33 97781.19 41825.56 70405.96 53458.91 48523.46 42559.21 52367.29 38837.54 35403.01 39452.22 50091.47 58671.91 47112.51 7 384.7648_0.91 12 27381.18 36145.27 33456.64 6 21596.8 36840.61 42636.97 44156.41 31271.59 35515.66 35524.8 37822.04 41953.59 30186.02 31101.72 28163.29 39745.71 28831.43 35867.28 6 37707.6 33284.5 50214.97 41707.51 34288.89 32990.8 44456.33 41848.76 44049.1 32966.78 39022.84 38562.15 41091.98 39696.44 42919 6 385.1987_8.86 15 25235.54 46726.31 41997.48 20 23044.05 25634.04 45743.24 18428.87 45901.42 25895.3 58238.92 19836.75 43078.26 21507.29 46298.69 524 47092.44 26216.14 32117.74 16 47562.69 30605.46 78137.79 42489.92 19756.29 30306.32 30960.37 19158.29 32725.1 17288.42 32826.94 32131.65 27033.47 49838.3 46861.31 16 385.274_13.55 36 119146.1 182587.9 374794.8 179729.4 265837.9 213713.5 179415.5 161078.1 269039.8 257865.7 120245 141201.1 212947 242634.5 337608.2 155000.5 269214.1 294347.4 337249.2 2862 175354.6 277094.2 284438.9 257690.1 255506.6 347138.7 241607.3 240575.4 176770.7 257344.2 319927.1 414469.9 624941.5 688051.1 329520.7 7003 385.3104_10.88 5 40220.09 91836.88 75969.69 6 35153.59 48116.72 223830.2 42068.23 85284.45 63374.73 251889.1 54922.77 151251.2 68409.28 88548.91 48180.33 92337.87 38432.12 64711.2 12 154568.7 87026.4 80872.8 96834.55 75133 62585.84 55887.13 56777 53406.04 33842.82 50819.93 43535.98 36085.05 94166.15 77743.51 18 386.2054_4.07 14 20967.41 19384.26 21498.09 10 19558.19 19933.08 657 17993.03 19494.04 19766.72 19947.12 21949.31 20103.13 21992.31 20740.06 23178.51 21668.45 22039.86 23807.57 15 18727.56 20576.89 19061.41 21836.66 19724.78 21511.8 19917.49 21689.2 19066.73 20043.46 19918.34 18615.41 21164.83 23349.24 20858.99 5 387.1274_12.68 41 8662.726 -2455.481 10976.09 29 12944.74 -4414.51 -3942.668 5150.691 17233.31 17334.93 -2489.811 -10409.94 3141.702 3436.375 21561.24 10329.83 -141.793 16644.8 8204.072 6597.584 -8469.359 19468.49 16409.89 -591.3541 3674.19 14145.69 352 2063.185 8807.707 -1006.137 4062.909 13765.73 -2468.412 3229.108 5043.642 26 387.1516_1.1 16 851007.9 1351162 1080913 8 1166354 1032706 1290306 936620.1 1384185 1096221 1105229 783217.6 1277183 875973.5 1189318 926529.4 998687.6 949312.6 1033485 48 997799 949004.7 944283.2 1013480 937262.6 818414.3 1032513 655131.7 858404.2 755537 1062767 720793.4 875934 891244.9 1025510 11 387.1574_11.79 15 23802.7 61272.02 32056.06 20 57 195 72536.03 195 51820.68 229 309 50368.35 46000.89 23842.83 335 255 66886.06 24623.98 29837.2 41 61718.2 119 29605.59 36905.03 29082.93 21103.78 44 40536.7 33424.7 394 134958.8 37507.88 26336.49 69455.99 32331.55 28 w/o MS2:Fiscalin B_130006 M+H_387.1805_12.26 84357.8 239658.2 215225.3 254968.3 97342.96 229636 294805.7 248927.1 193290.5 256080.3 264181.9 276499.3 247261.7 239856.5 247918.5 235777.2 207541.9 209433.1 224103.6 214666.3 110154.3 228712.9 229135.2 217818.6 227180.9 233653 199440.9 181233.1 198421.4 225411.2 181624.6 196094 164953.9 210706 198988.8 222648.1 117853.2 w/o MS2:MLS001140379-01!1-[2-(4-butyl-2-oxochromen-7-yl)oxyacetyl]piperidine-4-carboxamide M+H_387.1935_12.88 171223 497462 950013.7 769367 198502.1 672865.6 937312.6 777389.8 599037.4 223339 321170.6 746235.5 1025708 451652.8 500211.4 612615.9 715555 940385.6 444905.4 737717.7 262107.7 680326.8 673940.5 503373 430081.3 342858.8 466923.1 656235.8 437751.6 751286.4 510506.6 1162517 780735.3 432803.5 914038.9 757331.9 317093.1 387.2529_11.85 43 57210.68 31615.58 83725.32 22 62575.74 46761.96 34453.23 60572.77 28956.86 98575.98 26611.6 33023.32 38053.09 129069.7 49392.76 72520.4 29526.06 85815.43 84030.22 51 22205.91 44390.5 70822.03 95946.49 91359.81 88784.79 27761.21 125720.2 136952.3 58941.17 32287.14 104358.8 90873.19 28210.32 94059.96 30 388.8564_0.85 26 25786.3 27004.48 27271.84 26 25268.84 24204.14 625 22850.93 22567.29 26492.69 26895.88 25620.39 23455.07 21415.36 24895.75 25737.82 24951.2 25957.36 22736.04 16 25960 26176.89 24398.17 24802.06 24128.94 26983.02 22681.58 488 24183.16 617 27076.02 24507.28 26814.7 24317.95 25269.12 16 389.0209_0.85 9 19426.37 20442.3 22733.2 4 22560.47 22967.76 679 19729.21 13477.35 17543.11 15640.2 21741.06 438 18120.95 18489.3 23935.08 18325.12 23093.95 19679.17 4 16449.27 26781.2 18560.21 21193.27 19945.85 30008.91 328 22873.47 19361.36 22554.41 22833.05 22668.21 23535.09 16657.11 21128.41 4 389.2691_12.42 18 87500.15 58830.13 68798.88 29 70914.07 146150 69372.52 103969.9 54089.42 158162.3 53316.88 68297.7 71392.88 143733.2 28932.48 62612.1 48599.2 82926.89 80656.02 19 63903.32 41973.58 58540.7 51187.24 69086.29 65515.41 34952.94 99694.31 91219.91 81733.83 33997.45 86312.05 87137.83 43531.55 75266.69 39 389.305_14.21 56 68679.12 66927.67 138117.5 60467.39 105688.8 92230.99 54319.87 83005.74 90437.51 134420.5 95698.6 60914.77 89069.52 115262.9 85549.52 79678.55 68386.37 86870.15 108122.3 1337 1990 81725.43 114043.3 121845.9 116700.5 126180.7 117869.1 73573.63 77044.8 98813.98 106533.1 78151.73 47842.8 52184.11 142038.1 72011.97 390.2747_12.9 54244.9 46426.17 46762.67 50192.11 47819.47 38943.5 36541.9 45892.52 31910.46 29627.65 39493.77 48908.44 40813.39 33090.27 45242.18 46073.36 45207.3 46438.32 37688.49 34879.25 51902.37 51645.14 34508.86 39638.69 38126.62 50099.26 52884.96 49989 35728.36 37883.12 28221.23 48885.44 51908.57 43800.26 46053.1 30403.05 48433.39 390.7985_0.93 20 53950.55 59308.83 48349.04 5 49496.41 70389.54 55671.65 58906.82 46712.51 55411.53 50355.39 44400.17 57563.31 59625.1 54375.04 50222.72 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73786.28 47025.05 52322.59 79826.5 73397.04 68350.19 60744.55 67204.92 53219.48 40583.37 73458.87 39844.5 40160.8 53136.61 38204.23 46375.82 38768.45 40356.06 49382.41 48260.41 63815.1 35983.88 31440.97 51837.98 39473.88 38195.36 401.2093_11.63 355 32384.12 43769.54 38741.2 543 46099.86 54440.65 34510.07 29010.01 308 510 32195.82 45675.43 581 29573.47 32044.39 55660.68 41230.47 29665.99 36220.19 472 35694.66 31377.65 27823.74 30684.8 28939.59 24450.38 30344.18 43059.92 40842.59 32721.6 51522.98 33664.43 27291.22 38712.35 36681.19 21014.92 402.903_0.86 19 231230.7 114691.9 227891.2 20 227803.4 247416.9 196284.5 207987.5 121197.2 214912 109554.6 199761.7 126462.9 240073.5 128787.1 246318.5 114137.4 139091.1 231139.8 28 111533.9 219543.8 213972 241667.4 244724 112316.1 238581 199061.5 207625.5 220461.1 127357.5 223651.4 109315.2 127556.9 114491.3 41 403.0081_0.94 6 273715 296738.6 277818.1 19 277255 238578.3 294058.7 235596.8 290331.8 287862 258115.5 305308.3 285074.2 269279.3 297860.6 274840.1 289111.1 282767.8 283983.3 6 295213.8 336262.3 272646 294035.4 335311.7 317665.6 302773.1 289323.3 290342 305392.9 300574.1 322076.6 321854.9 358026.6 329053 21 404.2071_10.51 410 426712.5 505785.6 531938.6 696 306 66 30 513 1066559 484 259 35 48 59 1416811 104 481082.9 380574.9 520890.5 12096.88 29889.04 30 37 58 251 54 20395.14 58 1364153 102 24407.97 297 362589.3 425060 472330.1 501 404.2071_9.72 33 32149.52 29858.05 34538.6 43 36 9 23 66 129233.8 24 19 10 52 9 182926.3 14 29615.67 27351.97 35195.79 39 99 19 38 19 24 9 167 9 260996.1 15 88 29 26175.02 25120.03 30231.02 40 405.3363_14.47 53 35401.82 47924.8 46032.8 85 31177.4 66360.47 407 41066.68 37967.14 47577.37 58248.23 38091.29 55311.69 38575.45 431 857 81697.18 40507.75 51462.2 82 136081.2 44276.4 86466.73 745 36598.71 60293.02 53790.88 60413.46 524 60584.76 72815.02 54551.67 40070.07 50185.79 45860.56 106 406.7721_0.92 9 44314.45 56033.96 52718.09 4 40241.52 70908.78 58548.61 51578.8 58553.24 51461.45 53925.05 53677.34 52104.6 49901.85 60377.66 51602.86 47262.71 64517.82 56997.69 20 46877.02 56914.22 47759.96 61355.63 61647.71 46969.38 63924.14 61210.2 60926.34 55508.68 54533.19 65217.55 56648.59 57792.13 55253.89 0 408.7698_0.93 15 45532.3 53345.5 53789.67 5 57580.85 81460.84 61731.78 52371.8 65406.38 45954.48 56132.21 57696.29 64643.16 58645.42 76149.25 59328.79 68943.63 66171.84 76694.27 15 56981.11 59116.5 59945.6 60882.4 60909.04 46840.9 69471.5 60179.82 63897.56 67032.49 62420.82 66028.99 56830.88 60297.66 59000.89 5 408.92_0.86 7 103247.6 103464.6 102849.4 7 95135.35 109128.9 106841.5 111792 97542.16 112971.4 107570.1 101926.6 112344.7 128219.4 112198 111807 106946.5 123728.7 113985.4 4 119041.6 119163.2 108655.2 123971.8 135279.8 122171.1 118154.8 121125.8 127167.5 110215.8 109904.6 122800.8 118140.9 117573.9 121071.2 4 409.1624_12.26 59173.82 149166.3 127439.8 141456.5 58677.89 141638 164575.3 147100.2 123799.1 158966.3 145173 159435.5 154480.3 154381.8 153369 145263.8 137122.1 132445.7 144968.4 141674.4 69927.26 154090.5 148260.5 138573.7 142181 139419.5 137852 126083.7 142324.6 155168 134609.8 150032.1 132564.6 160539 140395 159623.5 83419.51 w/o MS2:"MLS001141215-01!N-(pyridin-4-ylmethyl)-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide" M+H_409.1751_12.87 43184.7 60695.06 110178.5 86489.78 45038.2 82961.91 100996.7 82181.73 82946.49 33960.8 48442.87 87297.45 112551.3 51995.48 54350.32 68075.58 84408.18 98068.39 49697.46 75942.63 52590.16 83809.03 74597.02 60320.77 54215.72 47175.17 60091.31 81731.77 57621.95 81794.3 59497.11 131516.4 95861.83 45327.96 88893.61 84193.82 67183.5 409.1865_3.53 3 21569.7 12109.44 26419.91 7 40244.82 17316.96 16985.48 24289.7 12939.6 23019.71 27175.36 52843.43 27182.63 459 35531.5 23719.81 27042.08 23276.87 23619.04 3 23458.26 44305.04 34934.37 19104.36 31863.63 48215.05 30798.21 29700.09 32641.92 24333.03 22180.99 34167.21 36711.04 23322.59 23729.17 4 410.7672_0.92 14 93882.64 30512.93 86883.02 4 87021.03 51751.43 84282.32 28697.44 90186.9 95406.39 29238.77 61941.19 29755.02 63211.36 39814.07 89752.95 55699.1 31127.75 86304.09 15 83524.44 81384.55 74677.3 37689.42 28823.15 64331.52 78256.14 78686.19 70821.55 68137.03 66824.09 86302.73 71555.82 71450.88 57072.67 10 411.1418_7.11 31769.43 66267.2 89480.38 91653.19 54420.7 65844.95 32003.02 69425.2 57717.21 41575.84 54255.28 70466.67 96510.12 63360.73 37482.62 35917.12 71858.18 42383.13 71646.23 64792.88 53316.68 34163.64 74761.67 67633.91 55229.82 53194.2 48435.64 61755.04 30513.42 66583.89 52696.14 61421.67 58247.98 51935.71 72585.18 60948.27 27550.83 412.285_11.03 16 530350.6 1369072 1116937 16 1257550 254521.3 1999220 374298.4 477516.8 1614671 3633458 2611860 917415.6 412347.9 1387960 53414.69 1443504 463198.7 927468.7 31 1579177 152179.3 30043.36 3163678 324587.3 2863.503 1584081 146057.7 485910.4 22087.11 255233.2 114115.4 610473.3 1494775 1130193 27 412.285_9.65 7 20569.15 26028.67 25155.76 7 490 45639.73 984 26949.55 211 25873.58 69010.62 48455.07 33691.41 32087.1 32541.63 210 23847.69 23810.42 25960.77 8 522 136 212 63141.88 546 38345.82 312 261 21004.96 233 308 20549.64 28223.72 24410.67 28200.26 8 412.8625_0.86 44 93381.55 95798.49 94423.73 40 97344.6 112006.5 82081.84 74775.7 93675.69 94904.52 92773.12 66861.95 78548.91 66861.88 99299.1 92425.81 82635.4 90789.8 85843.7 66 91291.25 73910.7 86659.77 73606.22 82546.2 63412.46 89869.15 95216.84 78293.09 72744.16 96512.74 79063.34 80047.78 91519.93 84937.96 33 412.9722_0.93 14 148538.6 165192.6 167651.7 7 166893.8 144242.9 125020.1 133270.5 144690.8 147277.5 152782.6 159498.3 135541.4 126161.1 157850.8 152079.5 152799.6 132819.5 141535.1 14 148716.1 156227.9 129897.9 153931.7 133817.3 156223 154688.4 128492.5 133162 130756.6 158933.2 150899.1 138261.1 164559.5 157080.4 7 413.1418_3.9 10 18725.53 25310.88 21404.35 3 26043.18 17968.7 33316.49 22626.1 24925.27 23741.62 21117.83 19877.03 29298.27 23021.49 32076.09 22093.14 27795.38 25587.23 23385.17 3 23040.68 23675.75 38668.14 26330.79 20240.06 24038.56 21016.7 25084.45 22150.98 20319.85 21822.31 27480.72 23078.31 28003.39 26851.31 3 413.1961_12.91 69 75868.06 43408.78 58111.21 187 36873.48 45032.89 76970.8 26292.75 61394.08 62413.26 31684.99 50106.04 50258.07 42572.51 43064.89 38910.41 67235.77 61624.26 56468.26 208 70285.51 81542.68 66204.38 58942.73 32922.98 38192.35 22902.67 29370.04 66132.65 63271.43 36513.29 56133 65204.28 89507.86 130121.6 483 413.3055_13.33 21 86725.9 72684.7 73962.9 23 1480 94260.78 93796.8 82466.72 91165.29 92789.48 77311.37 105559.5 82721.47 123285.9 59649.05 71115.12 66685.57 58718.59 59917.51 82 121590.1 1015 83685.93 105478.5 104312 64512.44 143926.5 73716.55 103232.5 75435.29 80423.75 90361.22 80674.98 100216 78906.7 104 413.3056_11.89 8 44264.1 40203.88 43781.33 4 805 46081.65 45043.07 66148.52 40083.73 52837.14 45376.29 31785.88 38951.27 57279.19 30085.35 57345.32 41305.61 45833.1 45734.88 13 49238.3 32995.23 52533.24 62960 48392.82 39347.22 53608.82 46096.78 39697.02 36361.64 52555.75 66364.55 53500.75 44518.47 47809.89 13 413.9089_12.91 205 135200.8 104130.3 119099.8 232 82199.27 111460.9 118410.4 77399.48 112168.4 88774.22 79734.63 93731.58 91314.42 96004.13 89802.3 102275.2 105323.1 110221 111616.7 512 79605.71 77178.44 85588.31 107889.8 87704.9 68005.92 84378.33 83236.55 104918.3 85880.7 81231.6 85188.99 128289.5 102256.7 104332.8 21724.97 413.9099_12.6 25566.54 50652.76 55066.79 60583.65 20950.93 56267.44 66964.14 64612.98 50103.77 55923.95 44061.14 64862.21 68377.02 50307.61 63174.55 64460.16 61916.28 59205.67 48250.82 62880.56 20711.88 53478.46 61686.13 60300.22 60908.8 47548.48 52443.02 49292.05 57577.58 51889.59 55237.5 60672.28 52389.25 48585.22 61455.23 69025.91 23632.75 w/o MS2:"MLS001157793-01!(3S)-N-[(1R)-2-oxo-1-phenyl-2-(1-phenylethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" M+H_414.2152_12.9 1155 775098.4 731833.9 744094.1 1762 669768.4 603242.2 671610.3 638540.4 673960.5 644840.1 614722.1 614481.4 631949.9 643594.5 618461.8 635621.3 682720.5 637985.3 583315.3 470489.1 610515.6 579454.4 572700.1 584411.1 584412.9 489833.7 516963.5 574902.8 600118.9 587151.7 610338.8 536140.3 657054.9 618081.6 493392.9 3025 414.2153_15.23 1747 159675.5 486948.2 473143 376995.6 643 456518 359061.2 281216 164438.7 469098.9 335190.3 1959 272884.3 302337.2 323277.6 318141.5 410560.7 396610.1 112767.6 458900.1 613 387399.4 269563.1 448744.2 404158.8 144105.8 223892.3 170138.2 265919.2 188787.2 1054 1440 241807.1 191837.9 220468.8 314635.3 414.2154_17.29 417 214220.3 285642.3 297046.7 405 263191.6 111807.6 231098.3 220574.9 272206.6 214342.3 835 1021 171154.7 276496 217692.2 261565.8 187552.6 153700 181188.5 988 263141 168556.3 238436.1 126364.2 181956.4 113328.2 262 142266.5 817 179828.6 124956.2 477 129002 213542 192284.9 541 414.2155_12.55 3546208 2797817 2989981 2770945 3259041 3030147 2472286 2688257 2374432 2514068 2581113 3697529 2855967 2647628 2212747 3998303 2407504 2817226 2501198 2581244 2155120 2516103 2298800 2114930 168880.3 2136903 2796792 2116695 2155792 2273523 2241109 2395083 2249919 2293085 2665778 2258887 2603047 414.3008_12.33 12 1393890 3368747 2669111 80 4030224 1914271 3550023 1563359 1343716 3612652 4966148 5180438 1363669 1872228 3476411 422224.6 2983154 1352788 2181512 94 5427379 576672.3 313348.7 9301856 1108478 1568315 4947011 624542.7 1886836 211669.8 1224061 651106.4 1393763 3165348 2491343 94 414.3071_12.5 13 47987.68 137171.5 114017.7 72 121796.5 38151.51 153742.5 22436.15 79188.77 110250 299868.8 210036.5 142225.3 45178.99 339709.2 1177 184881.3 40191.64 103310.2 39 91824.34 35533.74 3290 3858420 30360.93 200438.1 27903.48 38880 84927.04 817 64055.43 64451.59 52558.54 145990.3 114809.4 35 414.7166_0.93 0 17525.5 123540.8 20193.09 0 20210.17 29609.5 14546.63 29680.42 34184.19 18303.24 18846.58 23258.77 23548.24 16392.25 18471.62 18820.48 27280.23 24078.38 20912.88 0 25251.65 30098.11 17937.24 25085.11 19619.08 24447.26 23114.82 22996.51 20317.38 27461.62 16032.03 32510.67 21606.23 28064.34 27384.36 4 414.8839_0.79 20 108423.4 117745.2 108397 22 94397.88 88538.42 93667.47 88756.54 65638.77 121749.1 102978.6 93463.55 112654.8 104596.5 94706.59 120684.9 94182.37 103373.4 68064.85 15 122663 67809.4 110323.4 104202.8 111805.1 110664.5 100602.2 115667.5 109096.2 106584.1 104461.7 78891.79 121750.3 75902.97 114976.1 22 w/o MS2:MLS001142922-01! M+H_415.1522_9.27 102 125486.8 164453.8 143986.5 71 162188.9 53077.11 66482.75 30637.57 109739.3 143396.2 171028.1 146307.3 132405.9 156085.4 88087.25 157907.2 156910.2 108578.5 129591 58 154 249267.8 29224.2 27358.83 33762.46 94673.53 266838.8 98189.16 275028.1 119128.7 290050.3 33181.79 102414.6 142671.1 126231.7 31 415.2118_7.07 48668.59 111371.2 184598.7 151257 51068.64 160125.3 211286.8 107044.6 123693.8 65504.24 69718.19 86872.76 186900.7 170453.5 88517.7 114975.4 182526.5 224043.8 123003 154242.2 49941.32 120304.5 201399.3 117336.2 88700.61 82991.07 100012.6 208957.3 77030.68 223106.9 125205.4 182113.8 334384.4 138592.8 187809.4 176178.6 56066.92 415.212_7.29 544 30678.88 52281.14 46839.04 217 54951.74 67534.99 26266.42 31765.97 265 201 27038.38 79394.69 38456.45 647 31665.22 69491.33 64118.04 38009.93 59017.45 427 44724.56 70535.95 22738.57 331 14251.71 24306.93 71402.21 26307.89 72587.79 39141 72007 111005.4 46053.25 75947.87 57255.87 338 415.2123_12.6 1534449 5692756 6236651 7050747 1836564 6270163 6711301 6948757 5962549 5874174 5330993 7201054 6235918 6229940 5970090 7492539 6895081 6661590 5981885 6675498 1937311 6340295 6608790 6714500 6695445 5196053 5875619 5778464 5810650 6040203 5955585 7304314 6260936 5744788 6645370 6950552 2119035 415.2124_12.91 1385143 1.38E+07 1.08E+07 1.22E+07 1547418 9329588 1.19E+07 1.18E+07 9343449 1.15E+07 9443028 9299395 1.07E+07 1.04E+07 1.15E+07 9983542 1.17E+07 1.16E+07 1.32E+07 1.21E+07 2034361 1.02E+07 9734047 9603666 1.09E+07 9073854 9111697 8411436 9880877 1.23E+07 9310687 9280530 1.02E+07 1.36E+07 1.12E+07 1.25E+07 2359476 415.2369_17.34 125354.1 325135.3 379474.3 442909.4 115118.1 357236.7 390274.4 332578.5 324014.6 348173.4 307410 205084.5 200715.4 199636.3 270603 219185.1 235001.8 239128.4 180438.7 239752.3 338 223149 247897.7 181343.5 207718.3 188416 174304.3 162318.3 182378 189135.8 182748.2 147991.7 180764.4 161381.2 187526.7 248236.5 409 415.3212_13.41 30 90324.86 173586.6 139712.6 44 226829.3 107541.8 185123.2 89296.86 201475.5 106101.8 208835.5 120599.6 223316.4 123939.6 114956.6 136052.5 158928.2 96258.33 128716.1 56 217504.7 176952.4 174587.1 332370.3 158470.3 66795.25 74587.72 147392.8 125654.2 83615.63 137461.1 101546.7 83031.63 141673.9 120893.1 106 415.3213_12.06 12 114481.8 131043 129131.7 20 2952 181373.5 155173.1 91525.67 115250.7 165514.2 5344 115818.1 2338 161036.4 135039.8 85965.61 131704.3 112980.1 123338.2 8 202538.7 240783.9 163372.2 2950 144752.4 99319.71 112084.5 165987.7 141237.2 72393.68 138980.7 48642.66 128115.4 140551 123806.2 31 416.317_13.02 94 543661.5 871882.1 771743.8 121 432237.6 937018.6 1155582 270565.6 1189259 541333.3 703648.4 685538.8 764682.8 902960.8 2095024 462 914136.6 581716.1 746220.2 56 764578.2 322452.4 4081268 4034298 845267.1 746744.8 168 747895.2 1299203 471866.8 409124.3 481031.8 552369.9 904664.5 774434 97 416.802_0.92 31 68892.08 103945.1 82447.78 20 68614.2 88959.59 72204.93 83264.68 89807.31 89058.69 88550.8 49454.07 63015.46 93729.38 82150.27 93404.93 94150.44 74246.63 73421.13 10 58991.86 92262.95 91441.3 68272.55 102442.5 77026.28 62670.98 72212.86 63488.36 58792.5 2570 96659.42 62291.54 63425 68202.13 5 416.8807_0.8 5 24904.8 28184.31 22248.22 8 21710.21 23385.16 27675.7 24861.8 26110.24 25964.25 26222.38 26434.77 27639.46 31505.62 23877.97 27795.87 30791.45 28818.48 26354.09 8 33613.41 29394.62 23610.23 26231.67 35308.66 31703.6 25251.29 25528.91 33336.56 29367.38 27033.68 34002.52 30473.6 32939.38 33305.65 8 417.0031_0.96 9 154158.1 165045.5 141681.9 4 173327.6 164684.9 186219.8 168973.3 175075.3 176516.5 197121 180156.1 190608.7 150355.8 165352.2 173007.9 188693.9 183294.7 173199 4 190856.1 172864.9 166382.3 174891.3 156872.1 174843.9 156338.6 165326.7 182929.3 169034.6 187270.5 179001.6 170196 171515.9 170257.1 10 417.1616_1.11 6 28194.29 41420.31 33009.89 0 32193.36 28046.24 34782.82 38556.98 36342.56 40118.25 40150.01 433 40648.49 680 44341.44 28210.5 29159.35 42073.18 38901.89 36 35393.39 26631.64 35489.96 45998.77 32584.27 27660.21 38113.99 30195.45 30518.13 26890.63 42185.6 32417.32 39063.23 36990.4 42326.28 7 417.1689_14.78 32269.55 40177.71 44229.98 30448.51 28609.87 45188.95 40268.47 41317.57 41575.28 51645.06 33719.37 53429.12 45436.25 43614.75 47605.8 31504 53059.87 36365.51 30796.01 34289.82 30010.84 40948.46 34869.81 35758.4 30987.21 38005.64 32819.99 28084.7 27456.71 36243.38 33518.34 30361.72 30145.23 37925.63 33745.16 25639.15 35073.02 418.7989_0.93 25 38739.25 45503.96 40095.92 19 52001.71 63025.69 36453.12 44907.95 51882.62 37920.93 34879.68 37943.63 36089.34 46562.93 55665.56 42577.48 41246.95 44500.94 47664.26 5 40000.31 43617.76 31285.75 39104.19 44379.54 31326.2 47396.38 42153.55 40681.27 35889.14 37816.56 41800.5 32732.89 48698.67 35887.71 16 418.8795_0.85 50 175842.4 206932.4 189828.2 63 210223.6 229948.8 186682.1 208869.1 198049.5 194048.9 188139.5 180734.5 183218.3 200376.2 225247.7 199031.1 332441.8 208114 199374.1 40 190814.7 205027.3 195386.7 204928.6 202809.2 170928.8 223282.4 185003 196941.2 325738.4 213091.8 211289.5 181800 358133.8 198080.8 84 418.9819_0.95 14 185956.8 185481.8 187177.3 14 185609.3 166903.3 182638.6 167561.2 186533.4 203702 172151.9 213820.8 186414.3 166949.9 186803.5 177987.6 188352.6 183028.8 172528.3 30 199105.4 204158.8 172088.8 191735.3 186782 228183.5 174512.7 171328.5 186664.2 185259.9 191482.4 199196.9 182168.7 206782.3 200360.9 20 420.8846_0.88 19 99886.2 129543.8 107776.2 13 93610.9 94409.43 91512.28 86721.83 79506.84 104350.8 115965.8 82444.79 114279.4 89552.53 79676.67 118823.8 89464.77 75691.13 72073.41 13 128058.5 68419.53 87576.34 98965.13 76561.08 84814.16 69520 106709.4 74359.31 72129.76 94027.84 74122.55 122591.4 73984.85 107036.2 19 421.3168_17.49 1111 305748.3 471783.6 501275.6 1399 578052.6 806755.8 935 504564.5 329899.8 571208.7 419073.3 367851 380444.8 359343.5 425495.6 443168.3 297858.5 353305.1 508875.4 1765 375136.6 471062.7 278831.5 513787.8 499957.2 290883.2 472455.5 495842.8 290411.9 516743.7 465682.6 285578.1 325006.4 335869.3 374688.5 3018 421.3175_12.56 5169780 1307886 3345428 1275571 4106069 1460726 1746100 1885503 1774501 1646681 4293269 4321249 1985321 4427804 2731373 1840630 4766332 4333852 3727709 4292261 7262918 2173212 4105859 1794267 4106534 2336873 4417972 4376964 4310744 1971145 2160262 1815048 1796826 3357706 3162359 4003611 6771887 421.3175_17.03 1424 612270.5 729241.4 569486.7 1281 593108.7 929138.4 733323.6 717610.6 597844.3 686009.4 2556 521276.8 387286.3 579345.5 584915.1 687688.6 579619.9 454777.8 392794.8 2446 579544.3 556562.8 454426.6 366901.5 4019 492406.7 493670.5 668853 733667.2 719365.7 323057.5 3363 417740.3 498532.6 488388.9 1668 422.7466_0.92 6 15800.5 25112.79 63167.77 12 19875.44 29567.88 48892.85 19662.01 51279.57 24671.38 68140.04 50917.73 833 48733.68 60027.77 24504.23 58246.22 23006.8 54383.7 12 19318.18 49304.21 58786.7 23456.56 60996.19 54498.92 1326 76381.18 52354.31 52953.64 20650.47 53387.45 24547.46 49878.56 18595.3 12 423.0081_1.38 21 59433.11 52053.91 84979.01 0 48935.82 70041.58 67268.66 43567.96 47445.22 43819.97 32714.29 51594 36786.18 114619.2 75772.27 36747.41 78959.4 66627.09 45710.31 23 66189.48 41844.49 94727.16 72256.62 38740.9 27778.69 56145.16 48278.48 45348.05 75075.31 62931.63 25825 61402.79 59102.65 48959.82 0 w/o MS2:"MLS001158354-01!2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-(pyridin-2-ylmethyl)acetamide" M+H_423.1902_11.63 163 21909.17 27062.37 24867.9 266 25854.35 34726.18 25623.76 23650.1 275 477 19256.3 31334.11 403 19243.72 532 38116.7 29088.6 24161.54 25828.55 245 25438.14 26656.55 21258.26 463 23579.34 18219.61 23117.63 35828.94 29956.83 30272.19 39589.01 26287.95 25439.73 31123.08 31582.71 376 424.3422_12.96 49 69205.9 36710.3 93108.7 49 44496.06 55936.01 38851.28 57601.05 59381.35 102219.4 22112.8 59192.55 44297.02 165263.2 44761.84 143106.1 50876.67 90250.3 133478.7 28 81402.66 39610.81 72651.93 146300 105858.7 61802.62 21787.19 94586.41 63079.77 64005.97 38328.58 137244 89814.64 53906.53 124226.7 50 424.8969_0.86 25 326622.7 367249.6 338395.4 20 348638.4 343945.7 384398.1 391262 310593.7 347191.8 379318.3 329674.9 358272.4 358005.6 407180.6 335145.1 378689.4 398016.4 373119.4 44 371837.4 376937.7 390850.1 404128.9 380081.2 357593.9 439675.8 364761 376120.2 374584.6 419058.4 394450.8 351506.9 392826.9 383394 40 425.1365_12.27 154630.2 381543.8 293118.8 341483.9 134014.9 366223.1 406851.4 334858 306251.1 397000.8 335022.4 351013.9 363284.6 376133.5 372829.4 306745.3 332976.3 300457.9 325596.6 344046.6 164396.1 309108.7 332303.1 287493.6 281671.4 286156 294480.4 303050.9 304053.3 339732.2 294371.4 317374 272455.5 325946.4 271218.5 330837.5 178640.6 425.1493_12.87 81254.74 64893.5 105626.3 84433.48 85353.82 77678.14 81824.98 74654.16 101901.4 35764.77 43905.18 87299.09 97987.03 52177.54 56841.88 63365.64 73475.04 89237.05 44567.22 77192 77120.63 74968.45 68197.17 58211.46 53207.46 48726.13 56410.98 69900.78 63217.38 75222.73 54714.96 104632 82643.02 47399.4 78942.68 68432.95 80710.4 426.3242_15.92 79 82892.13 87301.61 64173.55 51 106804.6 185077.9 127016.2 108660.7 52619.77 170 101324.1 168789.2 58692.97 56840.31 93311.77 90332.09 87316.7 82715.16 87577.05 118 91979.85 86555.95 62539.06 77116.72 439 652 119009.4 62174.7 57179.77 149255.1 277474.8 335035.9 117437.6 177229.9 133497.8 240 426.3578_13.21 16 160590.6 99160.26 248177.9 10 127438.3 95284.45 74821.2 83429.68 135677 173229.2 58889.9 111720.3 102549.2 469289.2 88647.43 277351.6 119671.3 183130.8 274546.4 20 219583.8 101662.4 210334.6 387920.8 241977.2 139769.9 32013.42 194369.8 126151.6 170447.7 74631.59 205767.9 193597.8 124223.3 304963.2 28 427.2836_12.3 25 134344.6 107920.4 115311.8 47 114793.9 103095.8 146130 40746.39 103090.4 174200 141045.8 116004.7 172197.4 144877.4 76327.26 132680.9 100463.4 115887.6 117274.2 28 151466.9 548 30787.92 92293.48 178794.3 106468.4 98674.66 95925.88 279695.8 80124.3 37919.82 32119.27 132946.9 99993.71 113862.9 49 Adenosine_Diphosphate; LC-ESI-QTOF; MS2; CE_428.0359_1.14 64 66408.8 75795.8 70046.77 31 103489.9 104063.5 68122.09 65882.23 62958.75 73167.28 47706.96 480 320 52484.48 98244.34 79460.66 63361.93 99058 95536.67 103 66160.37 119264.9 57140.73 69317.07 95839.95 130536.1 75289.45 91197.23 96409.73 74366.03 105090.7 97272.47 87916.13 63983.61 117916.7 48 428.373_13.49 70 99712.23 67488.87 156894.2 296 78211.18 79848.73 53626.71 67910.83 89599.88 87078.18 44115.32 106507.2 51552.73 225746.4 71138.14 145053.7 74056.89 103502.6 152403.4 245 83113.34 86707.35 78040.8 173565.2 103673.1 128491.2 41312.75 84487.95 82084.55 110724.5 65845.08 107627.8 100822.9 72597.03 152744.9 134 w/o MS2:MLS001140555-01! M+H_429.2266_13.34 182 97078.15 54939.06 82889.8 160 68554.18 65366.26 69156.79 1037 67321.25 57394.11 67113.48 71331.46 106491.5 97565.72 67551.98 78860.28 61223.14 59667.88 59228.96 125 64212.4 85769.09 81539.11 100141.9 49534 43831.65 67197.78 764 84604.88 43559.01 363 1031 90556.99 88152.41 56138.22 126 429.3_13.12 15 440347.8 284848.8 395577.3 140 429003.3 522370.3 287260.1 223171.7 334581.1 580124.1 240257.6 396557.9 263053 662298.4 177518.9 517114.5 286423.8 432899.1 373563.3 203 422827.7 180519.8 429083.4 323067.5 843431.4 280704.2 330577.3 308511.1 1093349 282797.9 260501.8 165299.8 432779.1 279157.1 357974.7 193 w/o MS2:Ergosterol Peroxide_120246 M+H_429.3363_13.84 47 115781.3 143045.3 129348.3 49 86091.76 213462.2 104743.8 67035.69 81790.64 136002.7 94519.02 136780.7 316166.2 209955.2 2054 163966.4 176991.6 167820.7 142664.8 144 150638.3 154496.5 207957.6 123008.2 194562.4 1103 133511.4 212194.4 959 185781.5 416825.9 176870.9 158758.3 143064.3 157398.1 87 430.2954_9.65 7 17053.6 20756.15 22020.09 7 406 34324.33 28487.99 23329.55 159 20450.8 54363.82 39925.08 26063.92 24756.7 25753.57 247 21256.64 20386.78 23001.01 4 535 111 270 54135.97 425 30603.28 388 232 18678.12 155 174 18630.91 21831.9 22310.92 21684.26 7 430.2957_11.03 9 358058.5 960852.1 656675.1 23 968484.3 265232.1 1490780 286940.4 385243 1546009 2890943 2173614 655785.3 286080.8 1110975 57373.63 954391.4 374014.1 736899.5 40 1148041 114956.9 24542.51 2511110 261083.9 465719.8 -1742.425 98049.8 388623.8 15978.68 182234.2 80950.17 364958 933027.4 711608.6 23 430.2959_10.92 12 60553.94 45690.13 53427.05 10 129255.6 2377 79068.28 46171.65 1198 178854 45145.84 136224.9 30193.82 82759.17 18110.45 401 50311.68 55915.96 51173.74 6 71816.83 467 197 92343.48 47898.11 2410 17258.92 41695.3 2074 207 29841.68 21571 54151.08 53899.75 52902.44 10 430.3165_11.26 11 23121.63 126157.6 71431.6 18 34896.15 273 59125.3 11303.05 53657.73 -10801.55 72441.48 38560.04 99680.04 108297.3 319752.2 33898.97 112006.1 20948.52 65356.12 12 243315.6 116301.4 148359.6 404060.3 22255.53 509 333 31240.27 10119.05 15681.08 21556.55 11562.35 23987.54 127524.6 71640.87 26 430.9145_0.86 19 337528.6 358701.7 343987.2 15 356032.4 315450.4 436799.3 406849.3 315713.2 338358 386396.3 363330.2 394918 381291.4 421668.8 344928.7 410673.5 408442.3 397089 22 409863.7 368054.4 441516.8 410277.2 410013.1 382901.9 459238.2 428918.1 429536.4 435009.6 464845.6 440401.2 404314.4 418339.8 430351 21 431.3157_13.6 40 525008.9 449768.6 509529.8 35 642277.8 818812.9 504523 595101.7 442693.3 791425.9 411651.4 432783.7 716820.4 982062.2 416593.1 789566.8 488417.9 575619.9 434554.5 118 417057.8 651321.9 592010.5 576859 828175.5 589020.1 287936.8 906730.1 658828.3 649725.1 452693.3 533659.7 488676.6 417135.3 456899.7 62 432.0094_5.81 5 25385.97 36097.58 30117.48 5 59 22774.57 29655.44 36926.27 20980.21 27 97 58862.87 29450.47 24731.26 65181.62 21 36043.98 25730.48 31247.96 10 31658.08 35504.38 152739.4 16 27253.76 14814.2 16 22470.83 50030.98 473 538 39616.44 24653.52 33234.43 27399.03 5 432.1776_12.56 53261.14 46524.64 35843.27 40076.62 36197.36 46205.47 39974.23 36134.94 32332.61 33132.64 35642.3 42739.54 37859.28 30092.13 35848.52 36986.28 44742.82 38353.75 39745.06 46821.17 57439.69 48807.95 35261.62 1849 40246.04 29220.12 38243.59 25302.66 43020.54 28758.59 36414.58 36887.91 27166.55 32100.39 26305.83 43776.1 62727.83 432.238_12.59 623 114617.6 146057.1 147489 48564.01 4206 167188.3 143381.5 3493 142471.8 129286 6439 4881 133131.9 116058.5 6543 145068.9 143892.6 140370.7 171594.7 24517.09 181705.4 115465.2 138310.4 7114 91179.53 4726 87632.76 113539.2 96151.72 94329.89 145244.9 104290.7 92535.63 126211.2 131971.6 22533.48 432.2387_12.91 53585.04 504970.5 460845.7 512022.8 51606.3 317680.8 460725.1 534880.9 363204.7 553351.1 418296.5 265470.2 340719.2 451706.9 394621.7 413347.9 540607.6 391432.2 459474.4 454348.8 92094.1 397178.8 331238.4 328814.7 354982.8 398774.8 338157.4 341202.1 408903 536518.4 346402.3 302012.5 449836.3 755958.5 331843.3 584064.5 71890.55 432.2389_12.28 94360.84 468929.1 291703.1 389167.4 125430.7 471327.8 401381.2 379996.7 394277.6 555015.1 382352.7 19657 16774 488666.3 403030.8 397513.1 265346.9 409954.5 522755 373247.7 141987.3 401242 371407 287301.1 15496 305048.2 314913.2 14119 356170.5 317650.8 239795.4 282019.7 301744.1 240921.5 252242.9 346780.4 124949.2 432.2806_5.61 11934.83 15267.54 14349 15539.22 407 12712.76 16584.39 14220.42 15087.35 18019.75 452 11339.56 13176.62 560 9652.065 14805.53 15824.71 15302.71 14048.97 13824.94 421 15172.61 12792.39 10448.56 253 16550.35 523 16274.49 12735.06 15520.54 662 22523.59 20078.06 13359.82 17008.16 14142.23 10599.69 432.3111_12.31 21 164906.3 534109.8 657732 19 922117.8 699610.9 811656.3 682989.9 229545.4 884060.1 1190931 1320487 181770.8 635539.1 836054.6 52010.84 851702.9 194041.8 601059.6 28 919791.5 -324.318 41690.79 2432917 486768.7 512119.6 1051234 97739.18 477672.7 25623.1 409472.1 115174.6 404881.7 613781.8 679343.8 17 432.3112_12.51 0 48419.93 117616.8 100159 27 260262.9 78832.66 140910.3 38294.31 111684.1 94672.09 496073.5 323695.8 125050.2 31871.96 708980.9 16619.04 122266.8 47768.82 102133 36 84076.72 41453.05 32043.41 604653.4 41899.75 316236 113576.3 28045.58 76624.28 633 50097.14 52575.77 55410.04 162131 90848.41 19 432.8586_0.79 10 17863.67 12761.3 16917.92 8 15546.35 21890.67 15759.37 15163.79 18274.1 18109.7 291 17240.14 14637.13 413 22798.91 14535.9 18192.66 15339.61 20696.44 11 24915.52 18471.51 44513 17043.63 18542.89 19268.48 22062.24 22788.57 24917.02 19715.49 22560.47 20932.98 20497.31 22159.92 18759.48 14 432.9755_0.95 16 77359.04 81665.13 81241.45 11 97455.23 78711.88 88631.62 89735.19 90904.55 102445.7 95519.06 102368.3 123918.5 107991.4 95629.45 99168.49 94458.23 88009.28 89952.52 0 95827.87 91367.95 121007.2 89477.31 84241.91 96658.27 82882 74905.81 86429.38 84421.7 95552.77 91505.79 90458.7 84814.12 82792.02 6 433.1566_1.36 0 27263.07 92692.05 60861.71 0 79411.35 26407.77 54121.2 33331.69 79333.16 35698.91 83539.48 32252.99 89461.05 30416.15 113290.6 16226.36 114802.2 34740.17 62652.1 0 144261.9 56873.39 111479.2 129093.6 27974.66 23070.7 84928.87 25742.19 24275.32 23535.6 156704.8 810 38981.01 93810.16 59204.2 0 434.1837_12.59 26030.96 122338.6 138885.6 162969.7 34458.54 118023.7 136781.2 142656.2 121374.1 121350.5 100445.1 146755.1 121692.6 126892.2 118030.1 178080.3 133647.3 135292.8 114901.3 145453.5 669 135276.2 129322.4 142350.3 120768.1 95262.95 106167.2 106322.9 101700.8 114751 118372.1 167431.2 124957.2 105861.8 114833.9 145868.3 29980.96 434.1858_12.91 113 264046 180800.7 229713.9 144 147714.1 199789.1 195639.4 142634.1 210326.6 147686.9 138356.2 191376.1 206462.2 180267.5 156577.6 193335.4 194753.3 241871.6 196717.8 264 154675.1 159754.2 148570.3 182066.3 161940.5 117301.4 138088.6 157143.3 203372.2 157672.4 119870.8 147622.5 274142.5 175615.1 204393 434 434.8533_0.86 45 60607.45 63259.57 60166.09 42 59395.5 75008.84 65148.53 68882.35 66681.7 67765.88 68377.23 59251.75 62323.48 61339.41 76379.72 62473.47 68385.3 70081.63 61906.55 59 62610.09 72845.89 52748.13 70728.19 61231.87 64885.37 65121.44 59045.47 67525.98 100498 65189.69 67712.07 58238.27 69773.89 63509.73 43 434.9645_0.95 18 66068.35 72186.02 73040.54 20 80444.7 59670.89 81976.95 67523.49 66880.6 121058.4 86569.72 85713.88 80840.66 68430.84 81745.7 68051.29 112751 66491.59 75173.45 13 82091.16 91445.13 74206.63 77426.7 67611.78 134285.6 79839.47 89399.46 64840.44 70173.4 85652.25 67834.38 108194.6 115665.6 69856.34 14 436.9649_5.81 15 23999.91 34210.69 30595.13 10 27 22196.36 27487.43 37142.27 21941.33 33 73 56944.88 33234.97 25890.5 71697.5 50 36572.92 27214.21 34143.14 5 33518.52 37414.08 152897.9 23 30151.88 16603 17 22357.14 49946.37 598 532 42866.13 26271.45 37631.7 32892.79 17 437.1941_12.91 598778.9 3062823 2841948 2969361 670045.3 2460071 2775473 2741296 2133433 2464128 2025518 2363908 2670599 2281866 2476054 2265088 2508002 2766933 2721268 2561978 768597.6 2158455 2372821 2093945 2502556 2003288 1912866 2139414 2142473 2738777 2143306 2540780 2253538 2746289 2727730 2598581 890853.2 437.241_3.25 3 44173.19 46717.09 45872.46 3 79848.4 78382.48 47426.65 81986.02 22165.01 23958.54 259 114407.5 26390.29 47956.96 52548.87 22227.02 47540.45 66073.85 52064.27 3 12291.42 146759 10371.55 84654.77 36998.61 54277.2 738 45508.91 29312.38 66142.5 60250.19 32506.69 57994.24 50419.52 63605.8 3 437.3132_13.28 87010.16 51248.59 40985 49062.43 80614.23 37049.88 52305.91 59325.48 36882.49 48987.46 47234.94 45991.75 39076.61 45846.21 40880.81 34477.82 46177.35 39236.21 37760.16 28632.54 53911.64 35377.25 28163.21 41377.79 35549.6 35360.79 42560.8 35402.31 30996.05 38986.78 34250.04 37689.16 47020.53 27283.64 27982.53 29863.81 67862.31 437.9728_1.39 0 19605.17 24860.57 24612.87 32 22360.96 21563.36 26313.84 591 20201.48 17316.46 32 509 120 35872.68 22210.33 25 25725.82 15490.56 16040.39 13 374 16483.37 24085.97 15881.89 210 366 18805.62 466 15542.74 17254.64 740 163 19117.79 16633.87 18012.18 9 438.2985_14.38 19 59165.55 49840.51 98665.23 76 116717.2 62949.68 29262.76 57627.77 68951.62 70538.8 26389.38 46417.45 30748.35 47516.22 23771.02 57777.43 49295.43 62161.2 95970.31 107 54231.59 55249.62 24046.13 36610.8 72651.17 49043.51 36422.15 77830.9 68996.45 56868.98 47390.33 74914.45 56730.89 42627.12 98128.2 64 438.9849_0.95 22 311924.5 297239.3 312165.8 19 320254.6 312573.6 323160.9 304118.2 318361 333392.9 321189.2 327090.3 317586.4 318148.3 340534.1 328989.3 326392.4 350509.2 326275.5 9 353431.9 311802.5 316224.8 333835.1 339549.8 342141.7 319337.3 315973.2 350589.8 319910.9 339053.2 349981.8 311827 333801.5 325890.1 10 439.1653_11.62 21413.41 41394.98 60743.8 48720.2 24142.13 70290.96 72559.47 40533.83 40387.61 497 27071.97 36007.46 65044.37 28988.26 29039.77 38080.33 72891.91 56394.09 35943.91 40177.98 24602.28 39860.52 41776.5 32176.7 27375.32 33860.17 27687.98 32908.73 56833.55 49693.97 40185.53 67528.38 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35743.81 38410.84 33812.66 31408.5 54668.17 5 467.194_7.07 517498 903990.6 1075116 1100193 522616.6 1184434 1394290 922060.4 931653.4 615342.8 594969.1 727494.8 1222846 1185265 676004.4 896926.8 1284799 1385872 988967.6 1156779 483901.2 925069.4 1311976 852507.3 735335.2 719068.9 821379.9 1274577 651038.9 1378869 991993.3 1305505 1773394 967363.7 1200716 1111192 526186.1 467.194_7.29 116453.2 294113.5 486921.8 439406.6 115346.1 542508.3 683727.1 228026.6 275171.5 74501.43 72256.54 249621.7 704109.8 328353.1 166835.4 274329.1 670742.4 594571.6 344186.5 519957.6 113699.2 383964.9 597813.3 213236 101658.6 82341.59 202880.5 662031.9 205895.4 628093.4 337765.6 650740.9 953671.6 425448.2 646133.8 520720.2 122463.7 468.272_11.96 8 33097.23 35547.59 37456.38 13 28489.49 24108.33 57099 32563.28 41385.36 37942.78 31416.88 32863.71 50163.46 43164.61 47395.45 48804.3 35221.54 33092.19 32432.8 13 34299.05 24420.12 35094.02 25044.65 46203.47 30833.38 26181.53 35792.23 38207.14 23939.99 24804.61 27830.29 35243.82 35411.68 34755.29 14 468.3088_13.3 12 396196.6 53370.68 441030.3 20 138101.3 501520.4 44922.77 304510.6 112136 491928.6 46210.52 166282.5 53498.46 366521.5 48092.32 377416.5 66168.19 414092.8 516628.8 27 86026.2 65760.73 56670.76 99311.83 582602.6 356812.6 107263 564586.7 681380.3 417585.7 93771.6 658778.7 377849.4 56440.21 532826.3 39 468.728_0.92 11 52156.43 58555.43 52156.9 5 58400.68 71826.48 51472 53251.36 47552.07 49441.07 54697.6 38068.93 50123.77 49143 55922.71 20839.84 19296.19 47971.22 55855.65 5 23944.78 55213.83 55496.31 30390.66 59376.01 43451.19 46638.28 52989.45 46417 28565.7 16823.77 52193.39 49652.9 59768.29 50479.65 0 468.815_0.91 31 28947.73 31180.93 31190.85 18 29839.75 32644.65 26905.89 30210.26 24863.75 29441.85 27184.41 1292 26883.16 27342.78 31374.09 50088.16 39865.88 26874.41 28278.06 6 44874.38 34014.42 29230.78 54776.93 35771.63 1038 32276.02 30099.03 1418 51456.16 42661.83 31717.82 26136.22 34947.59 29531.6 13 469.1621_10.94 126 44516.04 55588.72 41329.18 93 46039.12 64457.95 42832.66 622 610 475 46250.98 1156 33298.56 49730.91 990 995 61854.79 40183.87 39307.12 144 48062.9 53323.98 43551.69 629 531 649 592 689 47480.05 56860.34 70610.94 657 46029.29 59872.93 40303.45 150 469.1627_12.76 177 62498.37 110453.4 118494.6 83 90312.75 106682.8 106544.9 61655.44 37641.95 43831.25 83265.28 106520.9 70909.97 60344.78 61934.1 95460.84 95605.46 59824.8 102732.1 512 101355.7 86148.54 79440.55 59412.41 45417.48 69976.3 97934.03 48459.79 62784.64 67658.95 124554.8 109425 43524.23 71176.2 97785.48 167 469.1636_10.73 124 32801.71 80711.52 38917 202 34804.53 46240.96 56860.67 22687.82 45948.21 456 591 41180.21 39990.35 34806.52 38562.42 41189.09 74578.63 29250.23 42152.73 129 78206.05 43954.77 73133.7 65714.93 26674.84 29391.14 24924.95 32140.41 40404.64 36820.71 56241.86 23915.92 30501.96 75586.54 42353.78 136 469.1857_14.31 255651.3 267604.7 281151.7 242189.6 235214.3 297727.7 236439.1 250541.2 212259 287601.9 203638.3 258349.8 260967.2 228984.9 215054.8 278863.3 281363.5 245680.9 220509.8 244674 250293.8 264278.4 240156 263280.8 218718.5 257444.8 250567.1 243159.5 238072 252861.5 240362.9 268168.8 234280.4 243319.3 247627.7 242217.5 248033.3 470.3512_15.84 92 99299.16 113555.3 81044.27 130 119765.4 209474.1 165246.3 137507.8 86984.95 260 128899.1 205063.9 103729.9 94153.73 130661.2 125261.8 120466.9 103937.3 93585.08 151 95612.73 135448.2 77085.82 63393.28 58636.52 64553.86 152424.2 106796.3 99121.98 156690.4 239103.3 272785.1 94346.51 118414.5 96725.16 164 470.89_0.86 12 174469.3 105084 183224.5 17 106480.6 127877.3 105700.1 107529.7 103488.2 115837.5 107292.7 95999.58 96902.87 166640.7 124805.3 113514.3 193704.3 117316.7 187900.7 26 111564.8 193093.9 160504.7 120797.6 187612.7 196510.9 182183.4 164022.7 182963.5 167031.5 100018.5 118207.8 179165.6 206852.1 110966 19 471.1979_6.25 10 155820.1 206255.8 174909.6 5 204560.2 32209.4 506 454 500 124515.2 220301.7 169283.4 41157.34 230698.6 24978.19 269717 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25865.07 34221.75 26801.58 30068.02 9 33459.26 1041 24335.86 1330 32019.61 750 30220.66 22945.7 32258.54 906 413 901 28670.98 32839.47 25132.98 4 474.8337_0.79 89 253703 260333.8 264949 88 264609.6 268484.8 289803.4 251379.1 282672.7 261449.1 254290.9 231501.6 212336.3 234730.1 268773.4 263091.5 269061.9 262507.5 243166.2 64 257404 246088.2 279820.5 256517.3 239030.6 262779.3 273475 259980.8 264921.3 285785.4 286168.5 260463.9 286157.8 272893.4 261302.8 62 475.175_12.55 23078.47 22929.86 75063.13 49910.4 22743.65 55240.35 29058.72 77309.02 30325.75 65574.55 32776.91 61315.48 25588.82 72593.96 33402.02 45343.8 27116.98 71970.98 25037.43 54463.52 21542.45 87285.23 72093.95 139069.8 87975.48 28567.47 30215.87 42568.08 31037.97 24707.82 29175.18 50005.18 26079.57 30430.77 66501.32 53958.18 32852.88 476.758_0.93 14 29385.03 31265.28 24995.34 4 25789.81 86529.98 86240.39 33544.23 32351.25 23395.86 34130.23 23577.79 35339.82 34170.09 39229.94 29772.2 26951.98 32780.47 36868.59 20 30346.32 25415.81 27983.09 36442.11 38993.86 32662.04 34581.27 28482.99 1288 29338.73 23651.62 34577.19 26192.66 37072.75 33144.96 10 476.9411_0.95 19 243440.6 235393 240779.9 19 233918.2 213063.4 185710.9 165277.4 223860.9 246908 184576 270707.7 239723.1 229882 190422.1 175965 240833.4 180770.1 172299.3 20 244447.7 209193.2 182993.2 179956.4 176289 282454.2 189025.2 164755 186000 230467.9 233334.1 204192.1 252064.4 208582.3 252091.5 28 478.2934_13.58 21 205294 208739.9 475217.6 185120 333580.1 357479.1 251067.3 237813.6 461377.5 488917.6 518849.8 292483.5 407028.2 484161.3 686161.8 912956.1 724235.8 298495.2 541614.8 441998.2 836024.8 321219.5 375150.9 389097.3 792915.4 803279.6 275105.1 364362 416251.1 332996.7 323133 377117.5 870853.7 885650.9 462991.6 9369 478.2936_13.73 10 488232 117617.8 524808.1 87 201906 624645.6 97844.23 506403.2 112844.4 666579.9 131417.2 640434.9 165028.8 566202.9 128938.8 682628.1 163093.4 502485.5 574498.1 94 210022.9 166243.2 170687.8 246672.4 555949.1 326307.6 242685 385942 562058.3 441842.8 161776.1 409048.4 541303.3 186349.2 552059.3 121 478.3292_14.12 22 273968.5 67374.18 340686.1 56 149451 268070.1 57747.21 229347.7 160462 250284.9 171085.2 226227.7 167805.5 338502.5 148241.3 341763.8 169493.4 332002.6 349694.3 493 158794.2 166613.6 192766.5 187031.4 387147.8 237633.1 153035.8 322087.7 371961.5 268969.2 125562.9 319210.9 300794.4 233394.3 388708 311 478.8415_0.89 20 79526.05 87948.33 86604.23 14 81587.37 75917.34 2100 2071 79409.03 84565.26 3438 74574.68 72311.63 1928 2191 79664.4 71087.15 79838.12 76210.84 28 74267.88 82278.39 1792 66155.21 73848.78 69471.36 73089.27 73050.76 68778.73 70116.98 74070.59 2063 75688.52 82830.4 73031.66 14 478.9386_0.96 13 112849.8 118841.7 121605.5 7 129252.9 99295.14 104790.2 107522 111967.8 130342.2 107885.6 130722.3 113330.4 126449.2 118307.4 107668 127011.1 115119.8 120830.9 21 115634.9 123856.1 123604 111034.2 129302.6 130030.4 161447.3 111441.8 116357.3 127855.7 124877.9 105235.8 124186.8 173405.3 122052 15 w/o MS2:"MLS001140709-01!(2S)-1-[(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid" M+H_479.1911_12.21 29 51508.04 64162.03 68835.38 37 40075.57 53977.18 66605.72 47568.68 26562 29832.92 53041.98 61158.42 24835.68 17736.88 71439.34 69136.54 81406.91 60127.68 80544.99 38 31347.89 90542.79 78032.66 33321.2 84584.53 49873.92 33601.61 63102.4 80003.45 73460.8 60426.93 69593.75 68902.63 97676.95 93862.46 65 479.2755_12.29 44 29941.11 32402.06 38408.28 36 308 489 42314.73 756 97462.14 231 440 1092 58709.05 67069.95 42469.03 45183.92 46525.68 41127.42 51163.34 38 75780.09 62635.52 66554.77 77250.62 57679.21 316 49 46261.01 890 55266.66 524 883 42419.38 61916.24 53332.56 56 480.3083_14.35 15 504136.8 168865.7 780691.9 76 344369 163631.6 130856.4 474835.7 65095.74 649899.7 121061.9 508088 139953.8 219533 170204.5 628260.9 200234.1 182245.1 665443.2 201 225113.7 199146.1 175391.4 255289.7 15755 374515.1 179028.3 121820.4 623918.4 15622 173300.8 115497.1 540724.4 169885.8 200613.5 72 480.3087_14.13 38 102328.8 113135.8 208938 96873.8 201952.3 187619.9 204068.5 184565.5 252697.1 254959 191099.3 265152.7 155906.5 289731.4 218352.6 288969.7 262620.4 220521.3 243465.5 255224.5 136708.4 303179 144613.5 253443.7 197256.3 198466 266217.4 160593.7 155820.8 276603.6 274342.7 149512.4 137663.3 214907.9 174426.1 114254.6 480.8504_0.85 49 76126.97 74665.7 75238.33 29 68227.86 88292.04 63101.93 69783.49 78169.52 71468.02 74538.57 66863.37 57791.23 59992.8 75357.16 69047.38 68370.63 66565.73 65017.14 36 70825.27 63435.14 66103.63 64828.36 70823.76 61860.57 80788.46 70163.95 69434.2 71932.49 65859.41 70377.67 68769.23 79263.41 58408.73 58 482.3237_15.38 55 428426.2 244418.9 782460.8 163 493846.4 550006.4 278810.7 586401.6 539861.5 462005.2 153179.8 227891.2 92248.84 438788.8 192055.6 395680.2 190464.3 398188 413265.2 108 177868.8 237400 140418.5 336134.4 412333.6 387018.3 134232.2 254498.6 362987.7 360829.8 147631.8 395866 342032.3 178074.7 509754.6 83 482.3239_13.68 11 202942.1 39427.96 345331.6 43 62716.68 467441.9 34660.18 213472.7 100124.4 369698.1 43768.83 115873.5 36476.86 278764.2 56082.83 218344.6 57447.22 296369 328865.3 33 68681.77 88276.05 49889.96 87824.11 623578.2 181126.8 43113.84 285328.5 400796.9 291323.3 52018.07 340871.9 223749.9 51714.28 305841.5 63 482.3601_14.44 16 355145.6 92981.5 880188 91 214842 598289.7 66123.38 523850.7 417419.9 602071.3 83148.36 269024.7 53963.09 648589.6 105453.8 531264.1 105067.6 419702.8 502316.7 36 163196 124213.2 103490.7 183769.5 537364.6 304326.8 70672.53 361795.8 505994.7 344924.1 105432.3 483010.4 424668.7 100211.1 528698.6 73 482.8564_0.87 12 43203.49 50960.6 45235.74 13 38441.96 26114.12 41825.59 40886.08 36539.22 45019.33 50887.02 34061.4 43807.3 49005.42 38690.21 47889.73 42023.99 39780.93 35664.83 27 50915.77 34391.42 47518.52 42618.48 35224.43 39246.57 38297.4 57171.62 41051.77 34661.96 39249.3 31129.66 50972.16 28774.8 46514.48 21 484.0576_1.02 13 41266.77 42593.9 17593.07 7 19691.27 21038.05 950 18899.94 985 44412.86 708 884 662 22425.24 30768.41 35383.5 34682.7 26519 24530.11 52 1102 32844.97 32730.59 18908.73 47759.39 61545.16 42450.45 25626.12 2088 42682.62 25601.32 19398.09 24395.76 29706.58 23320.5 15 485.3565_15.02 45 100355.6 123932.1 105125 154 94454.7 145428.9 154664.5 124364.8 309 238 109563.5 165993.5 135147.9 119930.6 127060.5 123647.5 130101.7 80755.87 107401.2 73 163223.7 124770.5 76541.02 143 94845.22 60168.54 127891.9 112936.8 128446.7 142540.6 204908.4 144521.6 95213.5 123279.4 110282.8 122 485.359_3.68 19364.09 31634.41 29683.83 28724.43 22088.87 22126.25 40592.21 24587.82 43243.44 21068.79 39206.01 45072.85 44005.26 29744.28 42384.73 42331.73 37525.51 27152.93 33570.38 26925.49 26109.18 42574.21 34270.45 31766.99 34951.07 38186.06 36856.68 41094.97 36141.01 33259.18 38083.79 39828.15 42695.69 23742.21 19114.29 21815.5 25439.75 486.2119_14.31 39988.96 48991.16 52667.96 54263.39 46230.42 45593.96 49527.03 44097.17 46125.04 59371.3 36692.31 63257.38 41676.42 64182.43 40733.38 46868.7 50406.05 61440.67 39487.64 46174.58 53639.2 41621.85 59968.23 34302.82 37054.07 50992.33 43959.24 43206.61 45766.46 48017.55 50044.92 56293.57 37597.15 39741.81 44146.77 36322.67 51653.68 486.8664_0.85 53 184358.2 219352.1 188538.1 37 203003.3 223788.5 195919.7 214374 189242.9 198707.6 200946.2 184313.9 180993.9 197473.9 234162.1 185482.6 199878.7 218711.7 200773.6 38 197731.4 215970.2 214362.4 218357.6 203590.7 201739 234260 174758.9 192660.6 213739.4 224797.1 210525.1 180876.2 235933 209817.9 57 487.3027_13.12 7 37026.95 29076 37267.15 43 33729.05 35625.35 28279.58 32050.99 29923.79 55694.2 664 25771.65 25485.47 48518.6 472 39090.98 23298.79 34586.53 27812.29 41 39048.59 371 30952.18 29549.39 53888.19 22800.5 27985.86 25956.87 79759.63 25483.34 606 428 31491.33 28194.38 27512.48 59 488.2756_12.5 18 19842.5 50419.84 39891.46 14 61038.55 17560.88 35344.67 13743.05 32425.3 31235.34 134346.1 61441.94 53203.89 11444.89 183276 120 49128.01 21200.22 39769.99 4 26591.72 768 222 175650 13558.2 61432.67 10237.55 625 28948.4 122 17649.93 21744.6 19225.65 55134.82 35251.12 36 488.2769_12.33 8 108259.2 299578.6 217494.7 20 411202 149685.6 348608.3 135556.3 113104.3 372115.2 501485.6 535949.4 112509.6 148916.9 294621.3 33587.51 265997.8 106032.6 191001.4 8 477562.1 48681.84 24062.71 893273.5 89423.62 122104.7 455357.8 45785.27 139985.2 17751.07 84909.85 52084.68 103358.4 250294.1 219049.5 4 488.2991_11.03 18 75769.14 244776.6 170485.9 9 257637.6 50982.68 415860.8 64478.29 75659.03 409065.2 746936.6 553805.2 151064 70426.85 297957.8 315 261759.2 79602.22 172384.9 14 319823.8 24739.68 133 722245.7 58825.83 90885.07 387741.7 21700.64 73143.54 136 38998.84 20978.49 84642.4 276479.4 201442.1 15 488.8672_0.86 19 73371.51 86826.48 69682.84 26 73940.95 68922.64 61001.46 65105.5 51244.52 80512.57 88646.28 67760.62 77010.56 59678.17 56975.04 81400.56 75305.38 56075.72 53230.64 26 87483.63 48512.63 62691.28 66626.39 53781.89 58285.42 49120.26 79322.63 60085.59 53732.3 57238.46 50219.91 72321.66 51783.7 71752.98 19 489.2488_12.65 45 102994.6 96544.61 92394.94 41 84470.9 195501.9 98977.59 64785.81 77283.27 96009.82 82972.41 144353.4 117750.2 75715.78 90645.63 112591.9 103062.9 106616.5 106610.7 73 94073.5 78824.28 109428.2 73405.2 79987.56 89442.41 91634.13 66497.2 88243.61 115035.1 137989 122791.7 91084.63 89826.8 109172 166 489.3568_12.64 0 47112.87 31539.34 34149.89 45 34141.86 114297.5 24889.07 318 31056.05 49486.07 428 65660.87 46047.64 117240.9 33649.96 41070.56 28156.99 46302.47 42393.32 87 22786.5 191 50048.3 545 26702.76 35007.55 23483.96 127621.5 508 51272.46 52390.82 50425.02 42101 31696.7 39364.35 0 489.3583_13.95 47 41728.12 41321.9 66808.09 101 28509.97 61060.2 640 353 46219.43 31111.44 499 39872.48 56679.32 35310.32 32472.32 30878.59 35476.5 37431.43 35129.36 29 694 37522.36 40794.09 314 22577.67 23583.75 32655.99 53412.16 309 42702.3 55309.89 41968.14 28930.6 30665.43 27419.92 74 491.1676_14.31 69709.02 57786.69 102270.6 54933.21 95794.16 87366.13 72490.55 81237.59 67790.53 104939.8 66898.01 79695.06 63483.16 87498.54 44431 102646.2 83700.9 101764.7 51205.54 45138.25 91650.22 60310.6 76356.58 76185.78 56495.46 59587.9 61043.48 85647.1 71713.04 52175.09 65247.72 75226.44 44956.83 42718.11 65754.67 42997.22 91145.88 491.3718_16.33 52 69737.41 111595.3 67481.78 42 59355.56 160058.8 63101.6 163 364 117867.6 475 78899.66 140310.2 196662.8 433 77035.99 59220.29 65613.73 66286.67 61 74771.96 54302.09 63840.7 598 69245.48 33922.96 50125.09 80460.97 369 115746.2 119534.1 41617.34 62900.78 46167.74 66128.95 69 492.3649_15.8 61 69865.45 98115.34 70773.93 33 95000.51 154425.7 123909.7 121294.3 627 340 104118.7 136762.5 77890.93 83250.78 105215.5 112197 111158.9 90555.41 71382.8 51 88910.29 102851.3 49136.82 521 48573.43 58700.57 116730.5 80991.63 85854.3 126872.5 182916.4 179363.8 81265.61 107308.2 80567.52 181 492.8843_0.86 23 207905.2 219392.2 214361.9 29 217797.6 211358.4 233565.1 233294 206615.5 205896.6 222321.2 225724.2 212803.2 220097.6 230309.6 193223.7 244224.1 240675.8 241780.3 31 215616.8 258333.3 241568 229068.3 236402.4 271444 251626.1 256561.1 240870.1 254785.9 242849.5 248504.1 227708.2 247770.6 233465.8 24 492.915_0.95 6 40470.72 44036.67 42426.65 13 46369.35 29578.11 46035.39 38216.17 34374.34 50412.72 41061.4 50194.44 44519.15 36331.11 43621.66 37724.83 45337 41206.03 37984.89 14 37137.2 51398.08 37285.29 46094.89 43759.68 50924.74 42975.22 39346.29 49699.82 43181.11 46012.08 49307.04 34880.19 53518.79 43231.48 7 493.2814_4.06 3 17732.51 17548.7 13750.77 7 201 11691.58 29855.25 358 37389.45 70798.16 322 21459.86 340 263 45079.36 519 15630.51 13241.8 16156.83 3 14799.46 14546.14 111 182 419 689 21524.54 494 128 26010.8 78245.22 26318.04 15312.9 16278.97 15846.06 3 493.6507_7.07 18401.32 18145.23 24086.05 26213.66 19088.57 22444.92 27835.85 18477.51 20839.09 14744.91 15611.4 22201.74 24248.19 24193.65 16711.89 18648.06 24550.58 26609.55 20475.3 25836 18123.17 20837.87 25812.84 19697.99 17728.54 19227.92 22481.59 23601.31 18453.78 25642.27 25145.09 24593.11 24798.2 24201.12 24384.42 22132.04 20622.1 494.3241_13.52 26 1285982 196610.7 1446171 46 505045 1844585 177319.9 1165795 473124.6 2011170 313127.9 576124.3 168782.3 1373005 263362.6 1210441 240123.3 1445565 1495232 69 294435.8 322810.3 281716 354367.2 2751314 749637.1 211649.1 1341231 1664913 1686831 210063.7 1627510 1349369 234902.7 1585719 69 494.3241_13.38 17 80681.5 41169.53 113320.2 242 61814.34 133100 42350.8 79744.11 59442.55 121705.3 57192.24 52028.13 52103.29 95819.72 41567.41 82680.65 36241.43 99839.05 128559.5 307 38017.78 36396.83 56659.29 72132.55 184455.3 90016.09 27082.68 90863.3 145510.1 100486.3 36545.12 110937.3 95596.98 33940.11 118095.6 202 494.7811_14.12 4 207525.7 52189.68 252570.6 14 96105.66 215206.5 42604.05 193266 124989.3 208903.8 51746.21 149853.2 39986.7 231942.8 65939.86 211144.8 54925.14 178431.9 220908.4 14 92467.76 93828.41 49443.34 93970.77 212979 129146.1 39314.49 193594.6 222900 234077 50211.46 219553.5 197957.5 58204.63 229748.4 12 495.1909_13.12 25 22642.04 39452.23 51887.55 15 56422.12 65928.2 42104.19 521 60910.6 274 114611.5 50008.74 44576.77 72508.83 44834.25 623 31174.3 23088.83 56727.22 13 70357.89 42322.26 485 60347.71 72387.57 323 102164.6 465 68299.48 40326.34 86245.59 46203.99 23739.9 34792.76 53439.75 12 496.3408_13.93 37 2280481 592149.8 3496979 156817.4 1053455 2673979 563364.9 2512706 1602748 2527587 747428.9 1817848 841664.4 3051632 914930.7 2934897 786999.5 2612058 3157083 173588.6 1114791 1091417 716073.5 1329061 3281028 1671248 493306 2135752 2669453 2443405 733629.8 2624137 2178313 691927.3 3140765 243796.3 496.3409_14.12 21 2.12E+07 6450329 2.54E+07 1265 1.23E+07 2.27E+07 4843911 1.95E+07 1.54E+07 2.23E+07 6334944 1.57E+07 5345110 2.22E+07 7238049 2.33E+07 7081785 1.90E+07 2.44E+07 1454 1.19E+07 1.02E+07 5959115 1.09E+07 2.37E+07 1.55E+07 5011855 1.96E+07 2.28E+07 2.14E+07 7246831 2.14E+07 2.20E+07 7117255 2.55E+07 1685 496.9421_0.95 14 117699.9 96617.59 99763.77 7 112819.8 93955.35 122740.1 90680.39 120424 108403.3 110646.9 92196.27 122929.8 103189.4 107075.2 112385.4 128552.2 114682.2 112913.3 7 121583.2 110117.1 111869.5 96300.82 101101.1 104680.3 96760.02 125900.2 115071.4 111602.2 118430.8 114709.4 122311.2 97130.09 114773.2 15 498.3426_12.32 4 30541.49 21659.56 27685.51 13 23943.8 28939.32 33085.69 25709.04 22230.81 50782.28 38171.8 37587.5 42579.55 36146.07 16255.68 28666.43 29968.99 33718.86 31696.32 21 34134.41 174 383 28815.42 58162.4 29171.75 25675.7 25058.27 78047.44 486 454 258 26496.08 23076.5 31260.25 21 498.9018_0.87 12 172974.7 187985.2 179550.9 6 178741.8 172535.8 224109.7 206733.1 205379.7 183518.5 205849.4 203525.1 214582.5 214356.4 213112.1 175800.3 233864.3 208736.2 209933.3 13 212269.7 191593.3 227832 209584 234413.2 206545 222885.1 230274.9 242635.5 223083.3 237391.4 240872.8 210674.9 207732.4 219894.7 6 499.1637_12.6 437 52808.16 54288.02 68208.76 12817.98 58671.83 51540.5 60264.43 60988.06 56537.11 44414.77 59504.87 55723.89 55708.98 51507.25 65000.09 57941.7 54432.28 51326.45 57064.73 660 50890.33 49450.57 54104.54 44676.66 37565.37 41361.8 47100.38 42474.06 39647.41 48098.04 59043.69 47937.48 38458.57 40711.99 57374.48 17037.73 499.1643_12.91 521 132516 101076.3 119339.4 405 96533.62 111717.8 118592.5 75354.73 91961.09 86505.99 87529.87 97034.66 82065.37 82946.93 80828.23 81150.99 88732.73 99162.99 87445.62 565 68867.87 68591.98 69929.87 74579.3 64163.59 65192.12 67466.61 88497.75 91412.65 79525.14 53987.05 86941.71 86758.4 78832.48 86538.36 24683.36 499.3787_13.16 6 33671.53 41124.8 32787.31 31 26425.42 60848.89 648 20359.5 488 37324.1 392 42464.2 61846.88 41346.32 558 37744.7 32254.21 47625.83 26757.1 10 731 577 42002.63 353 19966.74 22045.3 30483.19 89615.81 210 56026.87 65023.22 44613.87 37512.59 31768.83 39728.14 11 500.277_13.21 30 97698.92 79962.55 238841.7 52946.84 70073.5 196439 85895.8 69606.81 122559.5 1025 78069.11 133775.4 182357.9 133745.9 450 2234 93043.3 147443.5 200460.2 1961 131981.1 73612.77 80812.7 42218.1 172783.1 81950.15 104758.7 555763 198404.9 3617 767 130933.3 95896.55 115449.3 151755 1842 501.393_15.6 31 163420.5 154801.1 190231.5 137 117751.4 359465.9 132658.3 143842.1 212877.4 225999.3 107365.1 204360.4 366725.2 253169.7 127137.4 205847.4 137576.2 159309.4 159258.4 122 230452 121478.2 279000.3 117827.7 116123 99622.3 112926.4 223467.7 39825.26 172140.5 186164 190437.8 114285.3 117732.1 140729.2 215 501.3936_15.36 38 47624.91 77062.61 69877.83 152 37493.53 70878.7 70580.28 258 95310.7 74348.75 69064.82 67032.99 137334.2 85561.2 38291.66 65244.52 67793.64 45594.36 54148.23 139 86688.02 53297.13 70429.72 41844.62 60421.58 287 50723.59 64545.82 530 69169.16 143508.1 45844.5 35543.61 58738.85 51824.79 101 w/o MS2:MLS001165756-01!fexofenadine M+H_502.293_13.72 21 785515.6 257622.1 886889.1 193 496402 837190.1 7798 652867.8 357540.9 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