Compound m/z Retention time (min) UP_A_03_7 UP_A_03_8 UP_A_03_9 UP_A_03_10 UP_A_03_11 UP_A_03_12 Formula Identification RefMet name HMDB ID ChEBI ID CAS ID Confidence 0.04_239.9020m/z 239.9020 0.04 3020.6648 2511.5082 2763.6352 2380.1378 2551.7509 2567.6596 0.06_145.9299m/z 145.9299 0.06 2847.1558 2367.4750 2570.8023 2134.2250 2418.6838 2398.8772 0.06_151.9221m/z 151.9221 0.06 1592.2894 1256.5610 1401.0906 1191.2334 1301.5389 1307.1376 0.08_186.9294m/z 186.9294 0.08 415.1360 350.1456 381.1492 339.3887 333.0878 317.0199 0.12_289.8849m/z 289.8849 0.12 386.9702 283.9192 337.5173 282.8347 311.7446 301.5801 0.16_96.9601m/z 96.9601 0.16 834.3418 710.5463 793.7642 676.3344 727.0923 733.6487 H2O4S Sulfuric acid Trichilin A 26836 MEDIUM 0.43_194.9045m/z 194.9045 0.43 2233.8178 1836.0667 2103.7530 1842.4365 1912.4398 1900.1115 0.44_146.9603m/z 146.9603 0.44 6778.9677 5491.2192 6142.6555 6017.5731 5705.8978 5678.1345 0.48_308.8982m/z 308.8982 0.48 137.5645 95.2614 139.7693 97.4121 115.0665 133.8323 0.49_231.9160m/z 231.9160 0.49 324.3643 226.8097 286.4260 237.2611 239.7313 260.9989 0.49_275.9051m/z 275.9051 0.49 300.9620 226.0329 276.6707 208.8572 238.8739 249.7747 0.49_277.9389m/z 277.9389 0.49 389.1765 340.1562 387.7840 348.6046 352.5465 329.9724 0.49_278.9168m/z 278.9168 0.49 2014.8802 1642.2409 1862.5746 1634.2921 1676.3858 1693.8216 0.49_307.9533n 288.9355 0.49 3991.4770 2973.5800 3490.5990 3018.2951 2862.7242 2857.1836 0.49_322.9401m/z 322.9401 0.49 1823.6017 1427.8195 1625.8825 1556.8832 1478.4896 1471.7109 0.49_376.9113m/z 376.9113 0.49 239.1541 204.9112 223.0872 204.6065 181.1094 191.3497 0.49_422.8731m/z 422.8731 0.49 123.4322 101.3600 122.9804 88.7385 76.8958 88.7445 0.49_460.8849m/z 460.8849 0.49 659.5335 486.8524 584.9307 537.9091 509.0830 515.4571 0.50_202.9695m/z 202.9695 0.50 226.6696 193.8754 211.9507 209.5894 203.9382 196.1491 0.50_204.9654m/z 204.9654 0.50 58.8603 47.8968 55.3916 42.9308 29.6361 36.2248 C2H8O7P2 Etidronic acid Etidronic acid 4907 MEDIUM 0.50_262.9299m/z 262.9299 0.50 749.7987 607.5637 645.8785 656.4155 624.3049 625.4193 0.50_346.9026m/z 346.9026 0.50 500.8982 351.9667 445.2057 421.2993 362.1482 391.0944 0.50_391.9196m/z 391.9196 0.50 714.9229 613.7942 688.4830 657.8370 620.9398 644.4063 0.50_392.9088m/z 392.9088 0.50 1564.0688 1237.7407 1372.8006 1316.7905 1258.9821 1318.0601 0.50_402.9155m/z 402.9155 0.50 3481.0208 2594.0695 3035.9506 2672.9844 2480.6304 2461.9333 0.50_418.8896m/z 418.8896 0.50 724.7049 454.3536 627.2931 469.8556 528.6584 508.9557 0.50_602.8739m/z 602.8739 0.50 319.8226 260.0307 281.8914 277.7151 254.8905 254.2051 0.51_360.9388m/z 360.9388 0.51 571.2583 450.6994 497.2529 494.9729 474.2449 447.4195 0.51_472.9222m/z 472.9222 0.51 1424.3219 1334.3821 1394.6677 1342.0939 1347.8708 1269.5690 0.51_490.8914m/z 490.8914 0.51 342.3403 265.4696 325.3851 260.7407 297.3433 275.1818 0.51_532.8688m/z 532.8688 0.51 879.5084 603.6052 822.7873 669.3007 692.0468 649.3664 0.51_572.8770m/z 572.8770 0.51 795.6896 671.9460 744.3058 746.3561 681.6075 703.7124 0.51_574.8651m/z 574.8651 0.51 744.2947 621.4562 641.2365 698.7966 635.7548 623.3167 0.51_643.8462m/z 643.8462 0.51 399.9861 330.9233 348.9579 366.7030 321.5203 310.9190 0.51_728.8771m/z 728.8771 0.51 3070.7636 3097.8137 3158.6317 3315.1882 3060.4347 2945.5736 0.51_754.8263m/z 754.8263 0.51 883.1721 774.4723 811.8476 815.4608 745.6134 757.4128 0.51_758.8231m/z 758.8231 0.51 3508.6250 2842.1357 3046.4729 3091.8736 2910.5024 2820.4777 0.51_842.8457m/z 842.8457 0.51 1189.6517 1054.4910 1204.0890 1146.9880 1093.1103 1085.2743 0.51_843.3492m/z 843.3492 0.51 180.7022 176.4719 201.8598 197.9122 185.0300 180.5777 0.51_844.3534m/z 844.3534 0.51 1107.3984 1268.2079 1141.2488 1234.0696 1207.8818 1186.7959 0.51_852.3388m/z 852.3388 0.51 1087.2442 1017.9737 1018.3348 971.8852 1007.2013 960.7449 0.51_902.3410m/z 902.3410 0.51 899.4252 903.7146 900.2886 912.6136 954.1091 859.4362 0.51_930.8298m/z 930.8298 0.51 3650.6878 3414.0572 3553.8618 3535.0169 3378.6776 3371.9178 0.51_957.8269m/z 957.8269 0.51 968.2192 919.9792 967.5560 963.4243 911.0658 886.1880 0.51_958.8293m/z 958.8293 0.51 6296.1518 5870.9416 6142.0305 6050.3126 5818.6523 5701.1868 0.51_959.3266m/z 959.3266 0.51 1082.0986 1106.1967 1088.9073 1135.6024 1161.8408 1092.8129 0.52_216.9680m/z 216.9680 0.52 349.2514 308.5728 310.3896 339.5013 283.6101 291.5160 0.52_272.9586m/z 272.9586 0.52 83575.0189 77153.3657 81482.7514 79433.0671 78527.2570 76012.5246 0.52_358.9423m/z 358.9423 0.52 324.9885 301.1568 332.6254 306.5549 280.4775 312.8888 0.52_386.9385m/z 386.9385 0.52 26644.7528 24846.1958 26012.5512 25879.0434 25206.6922 24441.9162 0.52_426.9180m/z 426.9180 0.52 4802.9473 4343.4193 4658.6641 4765.8684 4212.0987 4226.6924 0.52_474.9205m/z 474.9205 0.52 1442.8761 1331.8100 1406.6561 1375.6500 1351.5114 1301.3322 0.52_500.9188m/z 500.9188 0.52 24379.5243 23690.4240 24368.4768 24224.5594 23984.2570 22990.5236 0.52_586.9006m/z 586.9006 0.52 1465.6212 1404.7979 1425.4160 1437.0635 1390.7045 1371.8594 0.52_614.8982m/z 614.8982 0.52 10533.2393 10454.7866 10636.9453 10731.7140 10420.0323 9978.4208 0.52_755.8273m/z 755.8273 0.52 823.9337 734.6490 742.2111 779.7703 717.6109 677.8105 0.52_821.3559m/z 821.3559 0.52 645.6752 600.6171 594.3174 579.9652 584.1593 558.8646 0.52_821.8479m/z 821.8479 0.52 1471.0655 1241.1968 1393.6559 1365.5970 1297.2843 1263.7923 0.52_831.3522m/z 831.3522 0.52 485.1744 454.9007 433.5777 435.7325 450.9038 386.4020 0.52_843.8546m/z 843.8546 0.52 1091.1679 1127.5127 1106.6866 1106.8641 1060.0276 1061.5376 0.52_844.8525m/z 844.8525 0.52 6569.5514 6071.1033 6195.4893 6257.3391 6113.5923 5872.0366 0.52_878.3427m/z 878.3427 0.52 940.0658 1003.4750 1068.6240 981.9646 980.6684 979.8443 0.52_887.3331m/z 887.3331 0.52 1095.9666 1031.3785 1126.3225 1066.9914 1134.6828 1006.3565 0.52_901.3402m/z 901.3402 0.52 297.7021 347.0957 305.0190 331.9463 282.8481 324.2348 0.52_910.8404m/z 910.8404 0.52 3267.2022 2924.9670 3102.8485 3144.2796 2885.5120 2915.1485 0.52_936.3307m/z 936.3307 0.52 953.2970 916.0353 873.1944 899.9790 849.0572 795.7657 0.53_102.9888m/z 102.9888 0.53 281.4181 230.3348 229.8591 243.7454 230.1426 227.3819 0.53_130.9832m/z 130.9832 0.53 2495.2233 2070.6800 2282.1012 2171.0904 2154.0851 2067.0418 0.53_158.9781m/z 158.9781 0.53 24819.9482 22095.7080 23734.5218 22999.9229 22919.0965 22177.4766 0.53_200.9724m/z 200.9724 0.53 406.9631 367.5341 387.4598 389.5816 371.7661 381.5620 0.53_244.9630m/z 244.9630 0.53 2103.2705 1943.6295 1998.3726 2032.3065 1933.4295 1871.3758 0.53_246.9595m/z 246.9595 0.53 1705.7803 1450.2848 1607.4504 1539.6313 1511.1518 1431.7064 0.53_340.9452m/z 340.9452 0.53 1552.8003 1326.5061 1424.8525 1402.6854 1388.9973 1347.9405 0.53_344.9239m/z 344.9239 0.53 367.0760 251.7809 305.7092 319.0246 277.1949 302.6303 0.53_454.9254m/z 454.9254 0.53 2021.9986 1689.1652 1858.0720 1834.3727 1806.4017 1729.4040 0.53_458.8925m/z 458.8925 0.53 876.8862 682.0888 803.5091 751.9407 696.7714 718.8194 0.53_471.9002m/z 471.9002 0.53 119.7219 81.7788 93.4711 73.2275 58.5540 100.9575 0.53_526.8829m/z 526.8829 0.53 592.6433 495.7614 518.5415 542.6125 477.7265 480.7323 0.53_540.9051m/z 540.9051 0.53 1369.5030 1228.8965 1265.4617 1294.3694 1260.5569 1187.1739 0.53_542.9050m/z 542.9050 0.53 1248.2515 1094.3028 1175.3008 1172.7377 1141.2233 1081.7210 0.53_570.9045m/z 570.9045 0.53 1024.0579 903.9174 973.6969 1026.7366 982.7341 923.1876 0.53_590.8997m/z 590.8997 0.53 2544.1701 2262.2420 2362.2605 2393.8197 2320.0789 2307.6657 0.53_593.8959m/z 593.8959 0.53 465.1125 425.5212 463.6510 417.2964 418.1819 435.4984 0.53_606.8733m/z 606.8733 0.53 1744.1883 1423.2976 1544.9956 1512.6249 1400.8138 1409.9782 0.53_658.8832m/z 658.8832 0.53 1531.2405 1332.1048 1391.0500 1375.7118 1300.4811 1325.4779 0.53_704.8776m/z 704.8776 0.53 2142.5627 1790.3765 1896.7883 1942.8771 1801.7457 1856.9529 0.53_709.8374m/z 709.8374 0.53 234.0165 222.9002 218.3718 238.6917 217.0191 205.8523 0.53_710.8327m/z 710.8327 0.53 500.3854 431.2813 453.4706 441.4723 424.9479 417.9447 0.53_769.8587m/z 769.8587 0.53 338.4320 300.9696 326.6659 322.5736 307.2182 316.6907 0.53_772.8530m/z 772.8530 0.53 3165.4540 2485.7006 2745.0056 2707.2041 2525.3572 2527.0945 0.53_820.3458m/z 820.3458 0.53 127.4803 107.8211 102.9148 131.1144 100.8181 81.5223 0.53_840.8335m/z 840.8335 0.53 861.3103 700.3815 761.2364 743.3063 746.4866 724.1113 0.53_86.9942m/z 86.9942 0.53 397.3158 344.8278 355.7139 339.4169 359.0434 318.9934 0.53_865.3358m/z 865.3358 0.53 166.7124 163.5858 153.2840 159.5442 166.0943 135.2572 0.53_88.9913m/z 88.9913 0.53 42.8796 53.1568 32.1325 49.0706 42.4537 47.1423 0.54_114.9886m/z 114.9886 0.54 6330.9471 5463.6295 6030.4573 5822.1497 5935.1865 5659.8958 0.54_492.8927m/z 492.8927 0.54 817.2516 718.0422 730.2208 771.7693 678.9345 712.8293 0.54_495.9370n 476.9191 0.54 3667.4953 3318.4746 3534.2455 3447.1549 3299.0327 3280.8864 0.54_544.9054m/z 544.9054 0.54 2084.2114 1888.9623 1988.2962 1989.0806 1945.9244 1867.4408 0.54_548.8768m/z 548.8768 0.54 618.7157 494.2316 548.1740 482.6056 449.6786 542.9133 0.54_579.9000n 560.8822 0.54 1542.0519 1344.6346 1467.9149 1410.4021 1344.8690 1350.8626 0.54_612.8936m/z 612.8936 0.54 1331.2966 1159.1755 1216.9458 1235.3013 1218.6867 1162.7725 0.54_644.8439m/z 644.8439 0.54 1881.8298 1475.8675 1703.1197 1639.3021 1588.0625 1571.4038 0.54_693.8843n 674.8665 0.54 2123.0686 1685.9801 1925.2799 1912.1120 1729.0383 1794.5073 0.54_70.9997m/z 70.9997 0.54 168.1856 152.7051 156.3829 180.1624 157.6856 171.2398 0.54_715.8735n 696.8557 0.54 2316.8798 1962.0360 2143.4378 2209.4419 2090.3341 2026.0865 0.54_742.8493m/z 742.8493 0.54 2645.5982 2241.9364 2464.7016 2384.9717 2225.4946 2182.0655 0.54_748.8613m/z 748.8613 0.54 2708.0369 2317.8922 2512.9781 2459.3427 2398.5658 2321.0783 0.54_783.8648n 764.8470 0.54 3558.5532 3026.9387 3319.9460 3128.3455 3128.8495 3108.7170 0.54_794.8535m/z 794.8535 0.54 4383.8343 3827.3623 4147.7872 4072.8349 3946.6393 3888.3313 0.54_810.8352m/z 810.8352 0.54 2765.4595 2257.0210 2487.4735 2402.6565 2337.8271 2260.3746 0.54_816.8553m/z 816.8553 0.54 1316.8500 1218.3815 1269.3104 1290.7237 1209.4328 1249.5011 0.54_832.8300m/z 832.8300 0.54 2928.6819 2466.8532 2767.7442 2721.2306 2589.7665 2619.5562 0.54_862.8332m/z 862.8332 0.54 1022.3721 847.4079 925.6601 870.7509 842.4708 838.4853 0.54_878.3488n 877.3366 0.54 318.3301 262.5380 225.8759 226.2877 228.8752 214.8513 0.54_884.8343m/z 884.8343 0.54 1200.0169 1022.9377 1093.4623 1033.6954 1038.8350 975.2178 0.54_900.8280m/z 900.8280 0.54 4675.5346 4057.3672 4357.7150 4368.0057 4214.2244 4173.1715 0.54_922.3215m/z 922.3215 0.54 185.5143 162.6035 159.0030 170.9112 147.2481 144.9187 0.54_943.3351n 942.3103 0.54 973.6211 955.0409 938.9976 961.1910 836.2327 863.5067 0.54_946.8151m/z 946.8151 0.54 2129.1206 1770.1677 1995.8667 1864.7479 1832.4580 1854.6478 0.54_949.3086m/z 949.3086 0.54 164.8594 106.3969 118.1448 126.6402 102.3286 113.7282 0.54_952.8140m/z 952.8140 0.54 974.6598 787.5767 923.8906 850.2891 792.2257 798.1851 0.54_968.8093m/z 968.8093 0.54 4643.5758 4014.8885 4348.0047 4149.5526 3972.9014 4034.5345 0.55_222.0400m/z 222.0400 0.55 244.9437 179.7789 217.3869 215.6826 166.4044 201.7511 0.55_226.9654m/z 226.9654 0.55 8144.2430 6909.9183 7580.2520 7479.7691 7251.8577 7160.8020 0.55_248.9593m/z 248.9593 0.55 4401.4597 2954.3222 3615.6087 3561.1295 3327.4251 3329.4882 0.55_264.9301m/z 264.9301 0.55 821.5321 562.7566 715.5983 637.4750 639.6615 644.0940 0.55_294.9527m/z 294.9527 0.55 6036.8596 5072.0034 5648.4587 5616.9961 5403.3445 5381.2778 0.55_378.9135m/z 378.9135 0.55 2618.0001 2092.0716 2315.0912 2334.7596 2171.3349 2163.2553 0.55_384.9339m/z 384.9339 0.55 2213.1036 1466.2638 1820.1405 1751.1574 1634.7227 1696.2935 0.55_449.9427n 430.9249 0.55 2685.7595 2236.7881 2469.9180 2478.0463 2344.6554 2341.7500 0.55_588.8988m/z 588.8988 0.55 2794.9519 2317.4344 2504.5083 2547.3676 2371.8346 2440.3893 0.55_623.8885n 604.8707 0.55 2826.9457 1973.7555 2326.0490 2199.1524 2073.1040 2123.4613 0.55_634.8863m/z 634.8863 0.55 2903.1897 2431.9289 2690.5271 2671.9054 2510.7041 2547.3554 0.55_656.8841m/z 656.8841 0.55 1783.4246 1381.4056 1588.2623 1551.1177 1465.0748 1458.2473 0.55_681.8684n 680.8810 0.55 1992.4426 1820.2618 1870.4791 1902.5446 1849.8092 1852.4035 0.55_688.8340m/z 688.8340 0.55 1639.1111 1142.9549 1366.0375 1386.7440 1264.5704 1293.2403 0.55_691.8783n 672.8604 0.55 2403.9527 1784.0959 2089.9166 2017.0799 1921.2170 1891.6868 0.55_702.8765m/z 702.8765 0.55 1620.7270 1404.2393 1497.4973 1471.0222 1396.5431 1364.8744 0.55_718.8506m/z 718.8506 0.55 2869.9203 2283.3265 2565.4234 2430.7613 2414.9287 2320.7638 0.55_724.8679m/z 724.8679 0.55 918.8481 671.3852 779.1274 758.0031 710.4261 682.3695 0.55_740.8460m/z 740.8460 0.55 1330.9826 956.7139 1180.9472 1143.6264 1079.0336 1092.8228 0.55_756.8219m/z 756.8219 0.55 3161.0694 2433.4670 2671.0307 2744.6764 2504.5249 2489.4468 0.55_770.8601m/z 770.8601 0.55 1742.0318 1470.2409 1606.2723 1580.4866 1533.0926 1510.9685 0.55_780.8211m/z 780.8211 0.55 758.7309 633.9686 661.1816 695.5360 651.2266 676.4952 0.55_786.8448m/z 786.8448 0.55 4199.0847 3553.6806 3934.1959 3826.5340 3701.0419 3719.9379 0.55_792.8521m/z 792.8521 0.55 858.8196 664.6558 773.6171 698.0738 704.4202 652.2424 0.55_802.8172m/z 802.8172 0.55 3294.5438 2539.9851 2939.0986 2865.8495 2764.1792 2755.1070 0.55_808.8331m/z 808.8331 0.55 1411.6566 1011.3659 1206.9129 1149.7919 1100.3765 1133.7088 0.55_810.3418m/z 810.3418 0.55 81.6154 74.7260 83.0486 96.3432 97.5419 71.3037 0.55_818.8268m/z 818.8268 0.55 1630.3798 1376.1421 1520.8092 1553.0172 1508.9021 1431.3745 0.55_824.8065m/z 824.8065 0.55 1636.8739 1186.8723 1441.6524 1418.0037 1333.5667 1353.0911 0.55_826.8137m/z 826.8137 0.55 827.4471 679.6627 758.8845 732.1523 666.6587 701.0494 0.55_828.8240m/z 828.8240 0.55 850.1777 702.5301 761.0738 699.5708 738.1981 655.2719 0.55_829.3398m/z 829.3398 0.55 183.8951 126.4898 122.6267 145.9281 111.8703 110.1426 0.55_831.8421m/z 831.8421 0.55 405.9942 349.2544 387.9100 380.7083 338.8547 371.7897 0.55_852.8291m/z 852.8291 0.55 793.3153 719.3774 782.9982 726.3709 726.6166 661.9921 0.55_854.8292m/z 854.8292 0.55 3670.0769 2921.7145 3311.7796 3185.1274 3050.9843 3126.0237 0.55_860.3260m/z 860.3260 0.55 392.9794 311.0819 348.1713 327.1393 268.1580 296.1744 0.55_860.8327m/z 860.8327 0.55 1249.8595 956.2936 1108.7318 1029.8433 979.8378 980.3058 0.55_866.3350m/z 866.3350 0.55 429.5479 411.4646 501.0388 403.2888 476.7829 369.1398 0.55_870.8036m/z 870.8036 0.55 4521.9276 3698.3673 4124.9147 4067.3196 3811.9359 3771.8870 0.55_876.8163m/z 876.8163 0.55 2911.0204 2400.5123 2660.5508 2621.9276 2508.1683 2531.3269 0.55_881.8238m/z 881.8238 0.55 1289.5687 1123.0607 1198.8203 1090.0993 1137.1778 1155.0020 0.55_886.8137m/z 886.8137 0.55 3663.3722 3145.0144 3444.5942 3403.1725 3129.5869 3129.4767 0.55_892.8013m/z 892.8013 0.55 2081.2398 1578.8017 1860.7129 1696.7672 1664.9145 1659.3724 0.55_894.3155m/z 894.3155 0.55 147.4948 96.8073 121.9546 104.1090 95.7975 111.8119 0.55_896.8139m/z 896.8139 0.55 782.3327 649.3696 704.8729 704.3489 649.5112 682.1037 0.55_899.8222m/z 899.8222 0.55 348.5708 297.4104 316.6488 299.4960 289.0343 281.0278 0.55_912.3282m/z 912.3282 0.55 747.1365 660.7372 673.5988 745.2801 671.4245 660.4703 0.55_916.3153m/z 916.3153 0.55 170.5954 163.8542 177.4260 124.4344 167.4414 147.8323 0.55_922.8172m/z 922.8172 0.55 2193.3099 1713.1054 1967.3919 1900.2874 1795.4957 1844.0481 0.55_923.3225m/z 923.3225 0.55 174.5344 161.6860 186.2081 172.4272 195.8948 158.1064 0.55_927.8097m/z 927.8097 0.55 1607.7055 1323.7974 1464.3157 1442.7370 1398.7846 1437.3306 0.55_935.8222n 916.8044 0.55 3557.1591 2953.8847 3181.2404 3000.9955 2925.1451 3002.1481 0.55_938.7943m/z 938.7943 0.55 3439.8598 2740.0424 3141.3024 3048.5986 2908.9737 2933.8251 0.55_944.8146m/z 944.8146 0.55 1210.9839 1009.4443 1129.2152 1060.5626 991.7549 1048.0112 0.55_946.3246m/z 946.3246 0.55 236.7598 236.8774 248.3028 248.1075 227.6768 249.7969 0.55_947.3181m/z 947.3181 0.55 276.4142 235.7743 229.6691 267.5549 207.7403 227.1918 0.55_951.8094m/z 951.8094 0.55 409.6217 336.7315 333.4553 350.8943 349.9401 362.4894 0.55_954.7944m/z 954.7944 0.55 2148.9151 1829.1328 2039.7307 1898.9270 1831.7325 1813.6077 0.55_957.3180m/z 957.3180 0.55 546.2746 482.2443 545.7927 498.7718 460.6610 477.7406 0.55_966.3103m/z 966.3103 0.55 1209.4587 1045.3309 1080.7614 1069.6624 1033.2253 997.2533 0.55_967.8090m/z 967.8090 0.55 444.5485 390.3171 412.2754 372.5990 395.8859 366.7983 0.55_976.7929m/z 976.7929 0.55 4046.2541 3457.8656 3755.6046 3629.1641 3488.5309 3452.6339 0.55_983.7953m/z 983.7953 0.55 502.2087 419.5219 465.5745 463.9669 436.8151 435.6094 0.55_984.7877m/z 984.7877 0.55 3361.6455 2827.9149 3212.2663 3018.6455 2860.1110 2815.4298 0.55_990.7997m/z 990.7997 0.55 3096.4213 2586.7428 2918.8021 2763.6309 2773.1186 2730.6061 0.55_992.3123m/z 992.3123 0.55 1042.1307 1001.4100 1106.0083 1091.4445 1040.4142 1010.3618 0.55_995.8019m/z 995.8019 0.55 1534.9207 1299.3622 1419.4396 1320.1080 1355.0416 1315.6939 0.55_998.8048m/z 998.8048 0.55 625.4983 504.9347 549.2184 554.2058 526.3824 520.4761 0.56_164.9345m/z 164.9345 0.56 1132.9474 1042.5857 1075.5455 1028.9302 1039.8962 1024.0317 0.56_254.9166m/z 254.9166 0.56 7000.2115 5096.4097 6209.0416 5997.8902 5814.4980 5805.0489 0.56_485.1972m/z 485.1972 0.56 174.0490 137.5857 153.3277 143.0014 139.4702 167.6933 0.56_642.8335m/z 642.8335 0.56 690.5962 581.6752 600.2650 633.5196 587.6737 570.9234 0.56_950.7854m/z 950.7854 0.56 779.2165 623.6656 669.2199 685.0656 656.3817 697.3958 0.56_966.7733m/z 966.7733 0.56 869.1596 702.9773 743.9631 785.3048 767.2372 773.6989 0.58_112.9852m/z 112.9852 0.58 7295.1250 5316.3694 6401.4581 6199.6949 6014.6484 5999.2155 0.58_186.9293m/z 186.9293 0.58 6469.0869 4954.3460 5829.4797 5650.8379 5641.8099 5574.7624 0.58_292.8229m/z 292.8229 0.58 4088.3902 3205.0178 3720.4250 3602.0437 3477.6644 3421.5609 0.58_347.8790n 328.8612 0.58 7766.6996 6177.5234 7093.8747 6873.4501 6726.7795 6724.9641 0.58_358.8462m/z 358.8462 0.58 4324.0208 3651.0869 4014.8086 3745.0446 3652.6544 3617.6148 0.58_404.8004m/z 404.8004 0.58 1437.8967 1149.4716 1294.9343 1216.6196 1187.6822 1172.4531 0.58_421.8232n 402.8054 0.58 7298.0368 6515.3904 6931.2098 6778.7927 6628.8822 6556.0745 0.58_437.7968n 418.7789 0.58 8733.1244 7625.0575 8249.9384 8154.3924 8058.6432 7939.6270 0.58_450.7310m/z 450.7310 0.58 1750.8294 1415.1243 1600.0191 1602.5811 1545.9073 1530.7321 0.58_481.7617m/z 481.7617 0.58 523.5507 516.6581 506.6311 474.8484 521.7626 510.4350 0.59_340.8459m/z 340.8459 0.59 3491.6166 2950.6232 3364.5957 2974.0097 2990.6822 2920.0191 0.59_356.8197m/z 356.8197 0.59 2517.3408 2066.8852 2347.2092 2165.7134 2101.4260 2111.3952 0.59_378.7970m/z 378.7970 0.59 1702.1109 1458.6639 1637.5931 1576.6822 1497.2464 1483.4087 0.59_549.7225m/z 549.7225 0.59 706.6461 682.3247 717.2774 718.0327 760.9747 723.8003 0.60_178.8980m/z 178.8980 0.60 327.3012 259.7742 310.3680 293.4414 314.7881 324.4034 0.60_234.8644m/z 234.8644 0.60 3730.6690 2927.5438 3422.4355 3288.2657 3236.6617 3218.9545 0.60_236.8614m/z 236.8614 0.60 2574.2237 1991.9632 2345.8641 2240.3293 2153.2384 2210.0605 0.60_294.8212m/z 294.8212 0.60 3238.2731 2548.9523 2943.5488 2835.9371 2716.1792 2733.2523 0.60_320.8357m/z 320.8357 0.60 1021.0410 839.5693 947.1910 944.7705 907.4800 909.4052 0.60_336.8119m/z 336.8119 0.60 887.0597 733.9012 808.1727 787.1187 790.1294 742.3397 0.60_376.8021m/z 376.8021 0.60 1926.3505 1579.2733 1728.1076 1667.8651 1572.3491 1610.3599 0.60_392.7763m/z 392.7763 0.60 1714.8849 1350.1760 1515.7805 1477.9338 1416.6142 1376.9955 0.60_394.7718m/z 394.7718 0.60 1226.5421 993.9634 1074.3879 1024.2739 1022.9088 990.1907 0.60_452.7321m/z 452.7321 0.60 1193.4723 956.2337 1049.5301 1033.7162 1012.5089 984.0558 0.60_492.7281m/z 492.7281 0.60 1666.1229 1326.5206 1460.0421 1394.9207 1365.3668 1397.1099 0.60_978.3644m/z 978.3644 0.60 1005.2925 836.6412 924.0446 1015.7047 897.2090 908.6217 0.61_308.7985m/z 308.7985 0.61 1479.5036 1135.4649 1315.0667 1296.0717 1216.8047 1224.6294 0.61_310.7957m/z 310.7957 0.61 1648.6777 1274.0400 1472.7884 1434.6730 1380.8174 1356.1801 0.61_92.9284m/z 92.9284 0.61 4946.1591 4021.4418 4655.4461 4572.6858 4487.6655 4425.8745 0.61_94.9250m/z 94.9250 0.61 3282.7561 2651.2858 3079.1734 3030.6260 2923.3327 2939.2555 0.61_96.9219m/z 96.9219 0.61 451.4131 385.3372 420.7842 427.3248 392.2600 405.3642 0.62_154.0617m/z 154.0617 0.62 2794.5349 2450.9721 2706.6524 2499.0018 2538.1772 2527.8440 C6H9N3O2 L-Histidine Histidine 15971 HIGH 0.62_168.0771m/z 168.0771 0.62 1351.0927 1141.8920 1307.9675 1197.8723 1164.6820 1196.6531 C7H11N3O2 3-Methylhistidine 3-Methylhistidine HMDB00479 HIGH 0.62_190.0368m/z 190.0368 0.62 336.1764 271.3604 302.4358 321.7374 285.6039 277.3861 C6H9NO6 Nitrilotriacetic Acid 44557 MEDIUM 0.62_210.8415m/z 210.8415 0.62 1062.7731 824.1758 923.4580 972.6722 937.4724 917.9664 0.62_212.0203m/z 212.0203 0.62 647.9080 569.8060 642.2468 569.7263 545.2888 593.4059 0.62_251.0511m/z 251.0511 0.62 1054.1705 910.5012 985.6961 916.3265 942.4521 867.5255 0.62_266.8035m/z 266.8035 0.62 1474.2603 1071.5411 1288.8856 1253.8607 1193.3808 1220.9724 0.62_268.8004m/z 268.8004 0.62 2387.0035 1726.4486 2081.1831 2085.1158 1994.8402 1992.3908 0.62_296.8188m/z 296.8188 0.62 1032.8909 828.1853 1000.8664 947.2969 920.3467 894.6040 0.62_350.7843m/z 350.7843 0.62 1646.7809 1284.3101 1462.7511 1399.2462 1332.8689 1302.6646 0.62_352.7819m/z 352.7819 0.62 1932.3321 1566.7204 1777.7559 1689.3348 1613.1383 1632.2732 0.62_357.8384m/z 357.8384 0.62 212.3077 170.2149 182.8921 208.6449 173.0783 197.3349 0.62_366.7571m/z 366.7571 0.62 1252.4795 927.6522 1100.9420 1052.6641 974.3929 1015.4014 0.62_368.7544m/z 368.7544 0.62 1677.1996 1250.8921 1466.4190 1384.2948 1352.8383 1393.8609 0.62_410.7421m/z 410.7421 0.62 1342.8833 1041.2589 1188.5451 1147.8003 1059.8979 1056.0510 0.63_155.9347n 154.9248 0.63 3456.2785 2744.4319 3191.6133 3050.0482 2995.7948 2930.8629 0.63_156.9218m/z 156.9218 0.63 1245.4523 990.1968 1154.2464 1111.3546 1061.2030 1072.0447 0.63_193.0343m/z 193.0343 0.63 3501.0719 2873.0016 3242.9009 3143.4426 2998.3994 3050.7481 C6H10O7 D-Glucuronic acid Glucuronic acid HMDB00127 HIGH 0.63_195.8100m/z 195.8100 0.63 1900.8871 853.6776 1419.5992 1110.6503 1120.0190 1145.8975 0.63_197.8072m/z 197.8072 0.63 2472.3597 1127.0370 1851.3869 1480.3171 1466.8408 1530.9328 0.63_243.9610m/z 243.9610 0.63 828.9975 654.5104 770.3572 719.2372 721.2116 692.8377 0.63_250.8358m/z 250.8358 0.63 1141.2687 889.3906 1027.4449 1004.0078 975.4847 964.8256 0.63_250.9931m/z 250.9931 0.63 797.9717 640.3011 671.4832 677.7380 659.5037 678.2120 0.63_252.8327m/z 252.8327 0.63 898.2034 701.1566 779.9019 841.6481 803.2056 780.7256 0.63_261.0249m/z 261.0249 0.63 555.2249 457.5178 518.5863 516.3806 464.9519 491.0104 0.63_372.7928m/z 372.7928 0.63 872.9201 630.1514 791.9511 714.3790 659.5441 672.5704 0.63_389.8140n 370.7962 0.63 2298.6224 1626.7148 2061.4805 1898.4431 1823.7419 1855.8366 0.63_443.8515m/z 443.8515 0.63 409.1608 377.1340 382.3217 392.7435 346.4220 387.0830 0.63_457.7940m/z 457.7940 0.63 561.6360 425.7138 485.7573 436.7231 439.6776 457.4860 0.63_78.9595m/z 78.9595 0.63 979.9916 823.4244 961.7900 887.8303 825.2348 847.6780 0.64_146.0449m/z 146.0449 0.64 968.8743 833.3554 934.9908 886.3077 936.8142 849.1355 C5H9NO4 D-Glutamic acid D-Glutamic acid HMDB03339 HIGH 0.64_215.0319m/z 215.0319 0.64 8990.2479 7866.7549 8696.9522 8434.0137 8455.1597 8279.9172 0.64_217.0324m/z 217.0324 0.64 4573.7186 4019.0711 4379.0098 4248.4133 4240.7828 4194.0897 0.64_268.9892m/z 268.9892 0.64 673.6190 630.6166 721.0634 632.3739 626.4320 592.4590 0.64_312.9780m/z 312.9780 0.64 1068.8393 905.6053 1006.4415 927.7899 947.6878 923.1758 0.64_374.8241m/z 374.8241 0.64 1315.5755 925.2082 1152.0637 958.9703 956.5455 966.5480 0.64_389.9332m/z 389.9332 0.64 417.2978 307.9775 394.9117 307.6140 302.4722 368.6968 0.64_426.8857m/z 426.8857 0.64 357.6558 304.5821 315.9699 271.8190 304.1341 284.1425 0.64_498.7532m/z 498.7532 0.64 768.5871 595.4659 709.2812 598.4436 610.1021 619.8636 0.64_504.8466m/z 504.8466 0.64 448.4208 308.1152 362.9201 365.8156 342.3570 357.4266 0.64_917.8948m/z 917.8948 0.64 1154.4994 1002.4146 1148.0149 1174.9713 1104.6318 1068.0559 0.65_166.0475n 165.0397 0.65 11601.1911 10316.8646 11190.4303 10478.2847 10541.0595 10503.2615 0.65_176.9348m/z 176.9348 0.65 381.3729 313.0950 321.6361 283.7890 292.4818 280.4104 0.65_209.0288m/z 209.0288 0.65 1299.1151 1121.0872 1242.6367 1134.7733 1150.3645 1187.1503 0.65_219.0437m/z 219.0437 0.65 954.6772 914.7688 901.3579 945.5893 957.4675 885.5356 0.65_277.0358m/z 277.0358 0.65 879.0958 801.2616 850.8526 689.9380 742.8600 642.6973 0.65_300.8642m/z 300.8642 0.65 313.0490 264.0418 297.5693 275.9629 272.1220 259.0761 0.65_375.1124m/z 375.1124 0.65 1613.8756 1608.5313 1636.9366 1573.4359 1685.2176 1611.1759 0.65_383.0900m/z 383.0900 0.65 2632.0228 2434.6490 2568.6088 2556.1718 2487.8367 2357.2546 0.65_410.9162m/z 410.9162 0.65 567.4256 488.0273 468.0861 573.6839 553.2733 544.5386 0.65_430.9232m/z 430.9232 0.65 711.7200 623.0868 724.4069 611.0952 668.3972 692.6387 0.65_432.9294m/z 432.9294 0.65 577.5324 533.2202 584.6210 583.1033 513.4983 557.7959 0.65_448.8953m/z 448.8953 0.65 960.8813 775.3040 921.5788 886.9280 762.5929 805.4782 0.65_471.9219n 470.8716 0.65 1245.4003 1026.1481 1067.8013 1122.1524 963.3146 1131.5043 0.65_510.8875m/z 510.8875 0.65 1465.2937 1166.8034 1257.8182 1200.7095 1224.4485 1172.4063 0.65_688.9123m/z 688.9123 0.65 653.6586 564.5102 624.6588 592.8739 531.9303 626.8786 0.65_911.9117m/z 911.9117 0.65 1304.0088 1110.4434 1358.8008 1149.7638 1314.0439 1182.8577 0.65_978.9047m/z 978.9047 0.65 401.1552 314.1704 454.6315 318.9091 349.4880 404.4918 0.66_129.0186m/z 129.0186 0.66 15951.2271 14356.0781 15354.9688 14441.7222 14564.0398 14284.1394 C5H8O5 L-2-Hydroxyglutaric acid 2-hydroxyglutaric acid 32797 HIGH 0.66_138.0234m/z 138.0234 0.66 93.1942 106.3400 85.4995 117.8179 96.8728 62.2403 C3H9NO3S 3-Amino-1-propanesulfonic acid MEDIUM 0.66_141.0182m/z 141.0182 0.66 416.7318 371.4160 394.1216 376.0448 389.8959 396.0372 C6H6O4 Kojic acid 34805 HIGH 0.66_178.0470n 177.0394 0.66 8518.4673 7560.7362 8102.1010 7800.4430 7650.8075 7642.5101 C6H10O6 L-Gulonolactone HMDB03466 HIGH 0.66_195.0508m/z 195.0508 0.66 194941.6130 170206.3115 187417.6589 175140.9122 177436.0941 176847.8548 C6H12O7 Galactonic acid Galactonic acid 16534 HIGH 0.66_195.0912m/z 195.0912 0.66 1233.8484 1089.0789 1126.8653 1128.2628 1075.4540 1057.7246 0.66_195.1652m/z 195.1652 0.66 6673.3895 5635.8513 6045.7465 5257.4455 5508.9674 5696.9156 0.66_195.4306m/z 195.4306 0.66 884.0542 765.9138 857.5512 723.3114 741.4888 728.2838 0.66_280.0273m/z 280.0273 0.66 461.3755 420.4440 458.0339 444.6597 456.8125 445.1413 0.66_413.0872m/z 413.0872 0.66 3265.2921 2912.5595 3113.9309 3076.4506 3060.7574 2986.6333 0.66_450.9346m/z 450.9346 0.66 1607.9156 1189.2901 1386.8813 1308.4249 1308.4813 1283.4477 0.66_530.8744m/z 530.8744 0.66 1241.5752 1038.9474 1093.5832 1094.2522 1031.8079 1112.8020 0.66_533.0345m/z 533.0345 0.66 1570.2949 1379.4218 1515.7759 1390.6896 1408.4302 1393.2448 0.66_570.8920m/z 570.8920 0.66 1585.7236 1330.8865 1502.6851 1377.2377 1401.8755 1351.6822 0.66_608.8396m/z 608.8396 0.66 1602.7705 1224.9511 1389.4757 1311.4008 1324.8100 1298.3537 0.66_670.9550m/z 670.9550 0.66 987.0468 823.0929 911.0161 875.2967 897.3319 842.6351 0.66_794.9453m/z 794.9453 0.66 1542.8955 1235.0793 1500.1073 1338.6091 1323.6623 1317.1402 0.66_896.8990m/z 896.8990 0.66 2541.2440 2171.3883 2470.4009 2335.6374 2264.0976 2296.7027 0.66_908.9571m/z 908.9571 0.66 1070.1471 844.5236 993.8034 932.5499 872.2898 961.7838 0.66_99.0088m/z 99.0088 0.66 3270.8566 2811.8204 3040.0319 2930.1889 2886.8602 2832.4046 C4H6O4 Succinic acid Succinic acid HMDB00254 MEDIUM 0.67_135.0292m/z 135.0292 0.67 12501.8234 10750.8739 11870.2101 11419.0769 11386.1753 11247.9384 0.67_245.0419m/z 245.0419 0.67 1481.6961 1407.8039 1405.7046 1375.0479 1292.7922 1332.9557 0.67_253.0081m/z 253.0081 0.67 3777.6077 3162.9867 3548.0067 3508.8347 3413.1982 3420.2084 0.67_257.0538m/z 257.0538 0.67 1412.7358 1273.0206 1306.7300 1301.8357 1312.3595 1310.2997 0.67_279.0501m/z 279.0501 0.67 434.3407 370.9194 465.7932 369.6288 337.5612 454.5177 0.67_315.0032m/z 315.0032 0.67 4355.8909 3575.9007 4049.4641 3647.3531 3695.3391 3699.5732 0.67_363.9186m/z 363.9186 0.67 264.8270 208.1210 229.1764 226.6968 233.3973 266.6484 0.67_372.9628m/z 372.9628 0.67 1160.9975 1004.2476 1088.2920 1090.4119 1005.3493 1033.4563 0.67_384.8967m/z 384.8967 0.67 165.8038 58.1522 106.2610 131.0396 124.2325 114.4690 0.67_456.9386m/z 456.9386 0.67 1038.3838 927.1140 923.0477 940.4828 899.7136 886.2124 0.67_472.9156m/z 472.9156 0.67 1430.2663 1110.9886 1290.6213 1291.5760 1268.8816 1181.7897 0.67_75.0096m/z 75.0096 0.67 5304.0939 4646.9624 5049.8258 4806.5068 4782.3182 4697.5606 0.67_772.9368m/z 772.9368 0.67 872.6626 706.9391 804.0996 745.9352 736.5314 761.7576 0.67_906.8959m/z 906.8959 0.67 532.3829 446.4571 484.6705 493.1824 534.5067 517.5053 0.67_998.9011m/z 998.9011 0.67 345.5663 346.9759 426.0545 368.8491 373.9434 436.3605 0.68_211.0006m/z 211.0006 0.68 413.3212 352.5877 426.5795 363.8853 354.9626 366.4029 C5H11O8P D-Ribose 5-phosphate Ribose-5-phosphate HIGH 0.68_235.0533m/z 235.0533 0.68 1653.3642 1400.6120 1512.1060 1522.4359 1429.0227 1437.0909 0.68_282.0659m/z 282.0659 0.68 948.0140 821.5916 937.8039 873.4353 881.2721 900.5685 0.68_284.9924m/z 284.9924 0.68 611.3653 482.5082 546.1210 547.6143 512.0281 513.6932 0.69_103.0034m/z 103.0034 0.69 486.1998 406.3144 457.9854 435.6785 410.7889 435.6637 0.69_124.9910m/z 124.9910 0.69 3527.9368 2938.8235 3386.0797 3117.1702 3101.1592 3056.3734 0.69_149.0086m/z 149.0086 0.69 3794.8679 3104.9269 3605.9118 3387.7383 3371.4640 3330.4419 C4H6O6 Tartaric acid Tartaric acid 15671 MEDIUM 0.69_188.0180m/z 188.0180 0.69 206.0274 187.6630 178.7211 229.1571 177.9981 201.9260 0.69_369.9730m/z 369.9730 0.69 912.6763 702.8728 839.1713 798.3221 800.2782 749.5751 0.69_535.0017m/z 535.0017 0.69 520.4194 446.0336 460.9097 449.3374 416.4615 404.1603 0.69_718.9951m/z 718.9951 0.69 789.3282 656.4732 728.7552 699.8950 679.4509 668.2597 0.69_94.9807m/z 94.9807 0.69 339.5258 284.1343 290.1089 285.4079 281.8688 255.0093 0.70_155.0456m/z 155.0456 0.70 1656.7932 1516.9514 1517.3950 1595.0546 1551.6611 1547.1097 0.70_234.0238m/z 234.0238 0.70 377.0856 304.2019 380.8896 334.0612 334.2970 339.3816 0.70_424.0152m/z 424.0152 0.70 769.8960 681.9596 706.5002 722.1078 705.2521 710.1751 0.70_787.2531m/z 787.2531 0.70 1360.3235 1221.4324 1356.4626 1209.2185 1200.7112 1230.9249 0.70_90.0325n 89.0244 0.70 2038.7480 1842.8150 1947.8409 1907.1283 1832.6098 1872.0571 C3H6O3 D-Lactic acid HMDB01311 MEDIUM 0.71_128.0490n 127.0397 0.71 1875.2590 1748.0046 1823.5211 1768.4684 1530.8858 1915.4534 0.71_153.0185m/z 153.0185 0.71 305.1450 291.8664 301.1279 314.2761 248.1671 330.9896 C7H6O4 Patulin HIGH 0.71_161.0450m/z 161.0450 0.71 6545.8276 5896.5900 6263.4871 6024.2857 5955.4987 6066.5412 C6H10O5 Levoglucosan Glucosan HMDB00640 MEDIUM 0.71_170.0459m/z 170.0459 0.71 325.1544 278.3858 311.2848 295.9773 268.7370 283.2335 C7H11NO5 N-Acetylglutamic acid N-acetylglutamic acid HMDB01138 MEDIUM 0.71_190.0479n 171.0300 0.71 3855.2781 3458.6418 3673.4194 3500.2317 3180.9739 3772.0126 0.71_212.0221m/z 212.0221 0.71 2515.4744 2280.9209 2397.9831 2354.4644 2281.4137 2212.6856 0.71_275.0473m/z 275.0473 0.71 1281.9483 1106.8412 1227.5363 1159.2474 1095.1850 1071.8705 0.71_276.8478m/z 276.8478 0.71 2213.0398 1648.5008 1987.4231 1792.6504 1759.8912 1779.2370 0.71_299.0066m/z 299.0066 0.71 1211.3541 980.9429 1113.5711 1056.6768 1035.1062 983.0869 0.71_300.1186m/z 300.1186 0.71 341.7506 307.2561 330.6768 329.1254 312.5156 295.6432 0.71_308.0977m/z 308.0977 0.71 5443.8920 4725.3205 5112.9754 4943.9703 4887.5344 4870.1827 0.71_310.1005m/z 310.1005 0.71 252.0935 241.0775 212.7584 179.9171 234.1534 235.6996 0.71_322.8409m/z 322.8409 0.71 469.4337 358.5631 419.6038 369.2731 394.7582 374.6023 0.71_361.0891m/z 361.0891 0.71 1889.8541 1762.9049 1820.6230 1864.9928 1833.2131 1773.4314 0.71_547.9939m/z 547.9939 0.71 1082.2760 959.2212 1040.0009 922.0414 943.3207 961.6903 0.71_81.0354m/z 81.0354 0.71 111.2047 112.9906 108.7926 113.0736 100.5366 101.2124 C5H8O2 Glutaral Glutaral 64276 MEDIUM 0.71_87.0089m/z 87.0089 0.71 2332.6394 2039.5830 2222.8801 2120.8366 2059.8240 2096.2308 C3H6O4 Glyceric acid Glyceric acid 32398 MEDIUM 0.71_97.0295m/z 97.0295 0.71 212.5787 202.4820 214.5072 222.8918 189.9382 218.2279 C5H8O3 Alpha-ketoisovaleric acid Ketoisovaleric acid 16530 MEDIUM 0.72_134.8941m/z 134.8941 0.72 162.9899 95.2603 131.1094 122.7049 105.9937 113.3407 0.72_182.0117m/z 182.0117 0.72 480.8768 446.8937 460.1117 422.2726 428.6853 487.2407 0.72_238.8949m/z 238.8949 0.72 1024.0003 827.5076 948.3769 859.7988 840.4748 870.5779 0.72_256.0580m/z 256.0580 0.72 876.7177 763.1993 832.4921 867.8369 835.0702 801.9378 0.72_297.0786m/z 297.0786 0.72 407.6545 327.3050 325.5735 347.7426 306.4453 336.7463 C17H14O5 Fumarin MEDIUM 0.72_380.8275m/z 380.8275 0.72 1608.9303 1185.8581 1380.2112 1228.1099 1175.4380 1204.2280 0.72_402.8092m/z 402.8092 0.72 1105.8229 901.1687 1036.8497 870.7463 863.9777 869.5109 0.72_445.9658m/z 445.9658 0.72 821.5000 674.9601 794.0557 743.2008 714.6598 729.9087 0.72_565.9685m/z 565.9685 0.72 827.5004 668.9338 744.3636 686.3278 657.9936 658.8974 0.72_594.9468m/z 594.9468 0.72 1041.9594 869.0537 922.4032 980.2675 869.4083 915.5834 0.72_872.2766m/z 872.2766 0.72 2013.5968 1814.9591 1888.0104 1853.1414 1777.0219 1978.9259 0.73_101.0241m/z 101.0241 0.73 1504.9056 1381.0953 1445.2491 1420.5955 1421.7954 1381.2373 0.73_191.0552m/z 191.0552 0.73 41141.7288 37201.0126 39383.4719 38886.4568 38083.4856 38331.9669 0.73_198.9906m/z 198.9906 0.73 552.9442 483.0303 525.4589 499.0828 513.3844 489.1621 0.73_207.0089m/z 207.0089 0.73 844.1428 655.3396 761.0807 737.1975 734.7076 741.7728 0.73_249.0154m/z 249.0154 0.73 527.5919 478.9653 494.7697 578.2128 515.3150 512.1414 0.73_267.0710m/z 267.0710 0.73 2168.0205 2007.0541 2057.2469 2000.4049 1969.3990 1984.4555 0.73_268.9962m/z 268.9962 0.73 1228.2504 998.1391 1110.1601 1078.0305 1091.7408 1053.2191 0.73_270.0603m/z 270.0603 0.73 1336.2543 1292.2279 1313.2226 1294.4065 1279.2047 1233.3466 0.73_300.0387m/z 300.0387 0.73 10296.1648 9426.3720 9930.6548 9294.7089 9076.9242 9168.5822 0.73_311.0002m/z 311.0002 0.73 869.0781 713.4583 824.4940 756.3331 784.0405 747.6141 0.73_419.9924m/z 419.9924 0.73 2274.9392 2121.4465 2191.0552 2176.9797 2079.5377 2124.6438 0.73_539.9655m/z 539.9655 0.73 667.5136 549.2453 579.1264 530.1502 514.3721 546.3082 0.73_768.1028m/z 768.1028 0.73 1701.1725 1561.7137 1638.5890 1582.5910 1598.9700 1524.7577 0.73_80.9652m/z 80.9652 0.73 88.8611 89.0619 76.1200 71.2053 67.0041 80.0412 0.73_83.0141m/z 83.0141 0.73 294.2383 296.3951 290.2887 281.5741 273.0421 277.3896 0.73_850.1202m/z 850.1202 0.73 2680.9328 2389.9860 2535.6555 2360.6546 2334.0660 2300.1857 0.73_872.1022m/z 872.1022 0.73 3934.6957 3511.7765 3793.2884 3588.5598 3581.1055 3446.9976 0.73_888.0798m/z 888.0798 0.73 1105.9074 954.0012 1117.0901 1052.5795 1037.2185 1027.3002 0.73_894.0078m/z 894.0078 0.73 1619.9189 1349.5796 1483.8041 1475.1407 1444.0332 1495.6754 0.73_904.0563m/z 904.0563 0.73 894.0204 794.9661 857.6107 828.6205 812.2940 862.5268 0.73_910.0763m/z 910.0763 0.73 4172.2028 3928.6441 4302.4250 4108.4252 3854.5884 3853.6943 0.73_934.2646m/z 934.2646 0.73 1637.0661 1582.6043 1616.8202 1503.4068 1487.3869 1462.2069 0.73_981.1483m/z 981.1483 0.73 2394.6980 2407.1417 2339.0665 2327.6846 2402.2184 2264.3284 0.73_992.0269m/z 992.0269 0.73 1716.0511 1399.7478 1575.3290 1501.6585 1555.7203 1545.5245 0.74_150.0523n 149.0452 0.74 17834.8470 15638.1343 16832.5567 16554.8523 16482.4442 16570.5228 C5H10O5 D(-)Arabinose Lyxose HIGH 0.74_194.9953m/z 194.9953 0.74 650.0639 587.4352 608.0757 576.1928 587.9957 564.3324 0.74_262.0562m/z 262.0562 0.74 498.5994 443.5512 479.2934 415.6801 406.3360 480.2607 0.74_287.0463m/z 287.0463 0.74 2394.7935 2156.3031 2329.2425 2157.9785 2240.0916 2063.4089 0.74_347.0716m/z 347.0716 0.74 3899.7734 3493.8921 3707.2871 3671.1759 3577.1219 3556.4750 0.74_349.0713m/z 349.0713 0.74 1874.3084 1660.3863 1825.1841 1752.2720 1732.6317 1701.3674 0.74_355.0871m/z 355.0871 0.74 5569.5335 4993.4392 5307.0671 5064.5050 5027.4197 4971.7450 0.74_409.0675m/z 409.0675 0.74 2647.6398 2341.1855 2564.4175 2477.4371 2410.3444 2406.0682 0.74_415.1802m/z 415.1802 0.74 291.3855 262.5173 261.5343 264.1372 278.2714 283.5292 0.74_451.1092m/z 451.1092 0.74 3332.9842 3003.5004 3251.2477 3131.3071 3034.3077 3041.3995 0.74_475.0367m/z 475.0367 0.74 2496.7086 2115.2535 2268.3351 2168.4913 2165.5749 2076.3798 0.74_549.0766m/z 549.0766 0.74 2132.6728 1878.3931 2060.6873 1928.6295 1896.0689 1854.4247 0.74_59.0152m/z 59.0152 0.74 673.2126 606.1977 656.0303 622.1967 611.2818 610.5957 0.74_632.2029m/z 632.2029 0.74 25230.1517 23910.8400 25034.8809 23972.1788 24116.5324 24402.4989 C23H39NO19 3'-Sialyllactose HMDB00825 MEDIUM 0.74_669.1980m/z 669.1980 0.74 1562.7756 1431.2002 1460.9414 1491.7768 1428.0517 1427.2091 0.74_690.1573m/z 690.1573 0.74 1270.1992 1090.7644 1186.0064 1194.4385 1223.6755 1169.5270 0.74_730.1708m/z 730.1708 0.74 11983.6250 11161.4601 11747.2514 10826.8116 11019.7630 10695.0209 0.74_752.1525m/z 752.1525 0.74 6373.7403 5989.3428 6383.3518 5827.6002 5845.9696 5850.2950 0.74_957.1785m/z 957.1785 0.74 1805.8942 2084.3031 2024.0733 2010.4341 1993.9885 1897.5635 0.75_115.0034m/z 115.0034 0.75 498.4694 444.4825 456.2395 435.9524 428.5906 454.9173 C4H6O5 D-Malic acid D-Malic acid HMDB31518 MEDIUM 0.75_143.0375m/z 143.0375 0.75 1038.2382 930.2212 970.4624 962.5575 926.3904 923.9332 0.75_175.0236m/z 175.0236 0.75 6255.8245 5780.9280 5962.2316 5573.1645 5639.4382 5527.5181 C6H10O7 D-Glucuronic acid Glucuronic acid HMDB00127 HIGH 0.75_179.0553m/z 179.0553 0.75 39965.9161 35647.3219 38199.0510 36874.4366 36549.6571 36920.3126 C6H12O6 D-(-)-Fructose Fructose HIGH 0.75_237.0307n 236.0224 0.75 1496.6133 1395.9804 1402.6758 1442.2563 1366.9303 1401.7245 0.75_254.9812m/z 254.9812 0.75 39593.9780 35295.8057 37613.8789 34409.0364 35284.8188 34675.2515 0.75_281.0733m/z 281.0733 0.75 215.4899 198.2744 191.1100 201.5822 201.1043 171.8593 0.75_311.0975m/z 311.0975 0.75 228.4305 215.9360 208.6277 200.4310 217.2432 210.2362 0.75_341.1073m/z 341.1073 0.75 5919.5848 5339.3524 5601.4737 5415.1426 5397.5619 5298.4427 C12H22O11 Cellobiose Maltose HMDB00055 HIGH 0.75_377.0846m/z 377.0846 0.75 11004.5216 9708.9613 10556.4122 10252.7194 9933.2125 10081.2672 0.75_379.0823m/z 379.0823 0.75 5322.2665 4749.6102 5094.4230 4948.3226 4848.1083 4823.8202 0.75_387.1113m/z 387.1113 0.75 1038.2734 979.9486 1008.9803 917.3705 1011.2312 988.7599 0.75_418.1098m/z 418.1098 0.75 1576.1770 1358.4844 1502.1506 1527.4013 1450.0625 1487.8104 0.75_426.1575m/z 426.1575 0.75 333.3742 321.4376 322.3279 335.9081 288.7064 315.2397 0.75_480.0880m/z 480.0880 0.75 4837.8818 4411.8207 4538.4319 4549.8300 4371.6514 4284.4523 0.75_491.1593m/z 491.1593 0.75 525.0804 563.6855 557.0264 584.7447 540.6191 521.5040 0.75_540.1707n 539.1356 0.75 1993.2989 1864.0348 1999.0416 1960.2333 1877.6513 1868.5346 0.75_544.1841m/z 544.1841 0.75 694.1413 701.9096 730.4520 708.0162 686.5147 726.6992 0.75_580.1617m/z 580.1617 0.75 516.3390 480.5498 482.5865 513.6731 466.4352 449.8248 0.75_73.0304m/z 73.0304 0.75 399.6112 378.1519 372.5751 377.3880 379.9830 368.9275 C3H8O3 Glycerol Glycerol 17522 MEDIUM 0.75_781.1208m/z 781.1208 0.75 1031.8891 926.8635 978.7507 967.9755 945.0076 937.5955 0.75_916.1574m/z 916.1574 0.75 1065.6571 1007.3649 1059.9234 979.7524 965.3561 948.3999 0.75_974.3129m/z 974.3129 0.75 1008.9329 1011.5733 950.5639 1041.2330 944.7870 943.8617 0.75_99.0449m/z 99.0449 0.75 107.9979 118.3031 114.0798 112.8369 81.5213 93.8719 C5H10O3 3-Hydroxyisovaleric acid 3-hydroxy-isovaleric acid 37084 MEDIUM 0.76_147.0290m/z 147.0290 0.76 1124.9674 1082.9547 1081.2524 1032.0949 1054.0420 1015.1011 C5H8O5 L-2-Hydroxyglutaric acid 2-hydroxyglutaric acid 32797 MEDIUM 0.76_163.0253m/z 163.0253 0.76 795.1234 707.9536 771.9877 722.4777 735.7410 731.5571 0.76_185.0549m/z 185.0549 0.76 906.3285 810.3008 864.7247 863.5348 844.5494 821.8642 0.76_200.0620m/z 200.0620 0.76 396.9926 353.2594 391.8041 418.4397 332.7950 354.8586 0.76_205.0351m/z 205.0351 0.76 192.8823 164.3250 174.8983 165.7256 160.1711 170.6281 0.76_222.0969m/z 222.0969 0.76 467.5561 455.4466 466.7201 476.9864 457.9629 462.7307 0.76_225.0065m/z 225.0065 0.76 1645.4828 1518.7926 1619.9925 1576.7769 1556.0690 1468.1283 0.76_227.1033m/z 227.1033 0.76 1040.3258 890.9234 995.5466 945.6891 889.6360 911.5816 0.76_272.9917m/z 272.9917 0.76 452.9466 458.7032 470.4072 439.3717 436.6482 425.8997 0.76_284.0223m/z 284.0223 0.76 188.8061 179.3488 163.3616 153.5624 185.5303 148.5791 0.76_290.0874m/z 290.0874 0.76 6228.6816 5660.5120 5932.4176 5849.6866 5774.8307 5678.9125 0.76_295.0425m/z 295.0425 0.76 285.7726 329.6069 318.7022 300.4322 300.8916 322.7172 0.76_318.0896m/z 318.0896 0.76 2526.5452 2354.8283 2353.9811 2321.9508 2297.4960 2254.2564 0.76_327.0312m/z 327.0312 0.76 553.4116 533.4527 531.2336 554.2726 497.8500 510.1840 0.76_328.0421m/z 328.0421 0.76 696.8622 634.8709 670.6761 621.0840 618.2387 630.8616 0.76_388.0562m/z 388.0562 0.76 2416.0734 2341.2889 2297.0976 2219.9343 2344.7070 2235.5512 0.76_416.0604m/z 416.0604 0.76 1102.1850 1036.1114 1092.2298 1023.4378 1003.4536 988.9631 0.76_439.0789m/z 439.0789 0.76 11037.0167 9919.4335 10473.6961 9527.1496 9737.0371 9752.8851 0.76_470.1487m/z 470.1487 0.76 894.0069 884.7514 963.4639 870.8348 872.8707 872.7002 0.76_524.1301m/z 524.1301 0.76 669.3964 640.1367 672.4237 614.2228 603.4596 587.5620 0.76_532.0779m/z 532.0779 0.76 275.3181 220.5667 229.4760 240.4891 207.2297 204.9193 0.76_559.0352m/z 559.0352 0.76 3395.4225 3061.9940 3184.1267 3081.8510 3043.3253 2941.1942 0.76_587.1291m/z 587.1291 0.76 1990.5197 1927.7836 1918.8343 1948.3831 1867.2455 1786.2779 0.76_601.1295m/z 601.1295 0.76 6295.7944 5983.9715 5975.5600 5817.3388 5809.9376 5651.6051 0.76_642.1532m/z 642.1532 0.76 1461.3597 1352.5841 1406.9369 1208.4288 1236.7134 1238.5423 0.76_656.1330m/z 656.1330 0.76 612.9148 554.1833 584.0037 590.8813 529.9287 534.4805 0.76_680.1010m/z 680.1010 0.76 552.9832 473.4672 528.1577 521.1209 498.1618 488.9377 0.76_686.0955m/z 686.0955 0.76 1114.5740 1075.6409 1035.5158 1033.6002 1088.2705 1015.0690 0.76_701.1874m/z 701.1874 0.76 872.4373 735.4641 759.6215 852.0217 725.0788 739.7076 0.76_703.1839m/z 703.1839 0.76 419.5337 406.3414 424.3514 440.6940 399.8492 380.5823 0.76_804.2057m/z 804.2057 0.76 1291.5998 1236.5351 1252.1793 1174.4060 1252.6217 1187.9465 0.76_835.2774m/z 835.2774 0.76 1454.8860 1707.6581 1662.0934 1546.6666 1502.0965 1563.7088 0.76_901.1165m/z 901.1165 0.76 1277.7475 1321.9893 1368.0477 1232.0161 1285.1496 1222.7450 0.76_959.1559m/z 959.1559 0.76 3644.3419 3820.1965 3826.1707 3773.0116 3705.1004 3689.0245 0.76_985.1759m/z 985.1759 0.76 1358.6299 1303.2639 1329.7967 1337.4180 1285.2013 1278.2678 0.78_151.0060m/z 151.0060 0.78 1176.9146 1048.4754 1104.7826 1153.9381 1129.5054 1115.9543 0.78_187.0065m/z 187.0065 0.78 90.0393 94.4235 147.7230 110.9338 133.5469 108.3946 0.78_194.9281m/z 194.9281 0.78 2940.3505 2363.8593 2595.2809 2202.4305 2363.0146 2302.7633 0.78_209.0653m/z 209.0653 0.78 1097.6005 1034.3645 1108.6459 1077.5762 1046.3548 1045.3577 0.78_232.8819m/z 232.8819 0.78 2471.3944 1720.3253 2173.3220 1895.1077 1840.7279 1851.1142 0.78_242.0762m/z 242.0762 0.78 756.0004 704.9385 713.5489 734.2888 736.6262 700.9247 0.78_260.0809m/z 260.0809 0.78 1340.7241 1325.6041 1339.9158 1243.1644 1243.4567 1185.3499 0.78_396.1133m/z 396.1133 0.78 4433.5927 4095.0838 4400.6503 4137.5120 4075.3480 4116.6982 0.78_397.1068m/z 397.1068 0.78 1716.0403 1562.8660 1771.0040 1649.4864 1647.9433 1601.7062 0.78_494.0756m/z 494.0756 0.78 4205.2427 3852.6408 4020.7916 3743.7341 3759.2705 3719.4090 0.78_495.0792m/z 495.0792 0.78 2410.9955 2225.7652 2287.4554 2255.5760 2191.8144 2214.2551 0.78_866.0846m/z 866.0846 0.78 2076.9739 1873.7093 1996.0353 1944.2235 1873.5069 1882.5106 0.78_96.9603m/z 96.9603 0.78 18939.0267 15158.2369 17250.1698 15449.0168 16118.4302 15697.1242 H2O4S Sulfuric acid Trichilin A 26836 MEDIUM 0.79_146.0450m/z 146.0450 0.79 899.0627 862.8355 883.2919 865.0641 859.2350 842.5984 C5H9NO4 D-Glutamic acid D-Glutamic acid HMDB03339 HIGH 0.79_216.9102m/z 216.9102 0.79 14780.4029 10908.2543 12943.9202 11310.1446 11564.8055 11194.1741 0.79_218.9049m/z 218.9049 0.79 1797.3260 1368.0554 1643.3529 1369.0642 1411.4206 1371.0597 0.79_389.7701m/z 389.7701 0.79 296.2395 166.4915 183.2663 153.1902 195.3988 148.5892 0.79_472.7877m/z 472.7877 0.79 504.4497 315.9795 400.8249 360.8879 365.1132 336.5768 0.79_923.2868m/z 923.2868 0.79 660.7193 615.3536 623.4755 601.7904 600.0485 557.1602 0.80_247.8406m/z 247.8406 0.80 1484.2335 982.6507 1247.4199 820.0770 989.0143 961.2495 0.80_254.8556m/z 254.8556 0.80 1063.2564 771.1913 868.0156 765.1389 787.8733 738.3041 0.81_111.0085m/z 111.0085 0.81 16839.8123 16558.7938 16580.0954 16497.3540 16911.9255 15968.5821 C5H6O4 Glutaconic acid Glutaconic acid 15670 HIGH 0.81_117.0187m/z 117.0187 0.81 1994.4294 1932.4387 1985.0137 1851.3924 1937.8113 1860.3932 C4H6O4 Succinic acid Succinic acid HMDB00254 HIGH 0.81_133.0135m/z 133.0135 0.81 1181.5838 1073.4594 1131.4483 1138.0529 1090.8405 1098.0349 C4H6O5 D-Malic acid D-Malic acid HMDB31518 MEDIUM 0.81_139.0061m/z 139.0061 0.81 296.5699 275.3705 274.7723 252.3749 266.6600 245.8719 0.81_154.9985m/z 154.9985 0.81 8159.0732 7769.6418 7867.9036 7672.5538 7857.9915 7511.2201 C6H6O6 Dehydroascorbic acid Dehydroascorbic acid HMDB01264 MEDIUM 0.81_173.0552m/z 173.0552 0.81 2117.2788 1883.2207 1950.2273 1970.7689 1931.8128 1900.0368 0.81_192.0265n 191.0189 0.81 98907.2813 96454.1708 98226.3822 96451.6116 99868.4145 95495.1019 C6H8O7 Citric acid Citric acid HMDB00094 HIGH 0.81_253.0485m/z 253.0485 0.81 659.2992 607.2653 589.0153 591.6611 606.2113 598.1379 0.81_310.9692m/z 310.9692 0.81 3230.7274 2733.2600 2985.6178 2942.0599 2913.0975 2823.8983 0.81_330.8450m/z 330.8450 0.81 2342.8421 1527.2811 1941.0936 1600.0791 1694.1891 1644.9876 0.81_332.9513m/z 332.9513 0.81 1508.3659 1242.7468 1373.7475 1477.3564 1347.5648 1246.5617 0.81_427.0124m/z 427.0124 0.81 1403.6324 1220.8610 1320.1855 1314.7121 1308.3330 1279.9576 0.81_430.9224m/z 430.9224 0.81 846.0138 758.5846 780.3623 823.0824 764.4018 776.5299 0.81_599.1917m/z 599.1917 0.81 3822.9471 3819.5535 3843.6539 3755.7421 3730.7548 3746.4380 0.81_653.0757m/z 653.0757 0.81 850.5204 843.2908 853.4672 868.8625 829.6572 794.5797 0.81_85.0301m/z 85.0301 0.81 2062.2289 1993.2463 2023.4553 1957.5201 1966.7562 1882.6787 C4H8O3 4-Hydroxybutyric acid 4-hydroxy-butyric acid 16724 HIGH 0.82_270.8289m/z 270.8289 0.82 991.6560 677.9072 779.9647 639.1689 683.1800 706.1907 0.82_359.9503m/z 359.9503 0.82 726.2883 614.0365 634.2860 626.1624 614.3568 628.1208 0.82_429.1177m/z 429.1177 0.82 426.1366 483.6999 409.8157 343.4941 380.7332 428.7495 0.82_917.2463m/z 917.2463 0.82 589.9724 708.9854 650.3858 638.6599 608.2711 596.9552 0.83_120.9959m/z 120.9959 0.83 215.0541 232.5261 215.6355 212.0303 223.9009 206.0698 0.83_166.0174m/z 166.0174 0.83 16239.9747 15497.2085 15827.9740 15097.4744 15664.3356 15089.3365 0.83_203.9963m/z 203.9963 0.83 568.7876 554.2529 537.1066 551.0728 544.5767 514.4186 0.83_261.9820m/z 261.9820 0.83 363.5562 347.6206 363.6756 352.4295 353.1069 332.3406 0.83_578.0510m/z 578.0510 0.83 2019.8988 1820.8211 1843.6581 1826.1387 1815.8408 1820.6978 0.83_819.2837m/z 819.2837 0.83 1009.1768 1203.9723 1102.7288 1096.2444 1137.0647 1080.3275 0.85_106.9807m/z 106.9807 0.85 139.5751 139.3815 138.7308 139.9551 130.9516 133.3377 0.85_119.0344m/z 119.0344 0.85 3061.0412 2658.7792 2868.9850 2885.8976 2843.0214 2840.9377 0.85_145.0369n 144.0297 0.85 989.6766 956.5571 944.6838 948.8884 951.7169 923.2174 0.85_238.9848m/z 238.9848 0.85 1162.0012 887.6120 995.9651 1012.1327 956.7124 971.0729 0.85_263.9807m/z 263.9807 0.85 1024.7634 938.2240 951.9287 983.8869 974.9474 917.6037 0.85_279.9702m/z 279.9702 0.85 250.5960 211.9244 229.9152 204.6487 215.5090 227.0887 0.85_285.9668m/z 285.9668 0.85 731.0073 626.1040 682.4555 682.2539 641.8218 650.2667 0.85_481.6583m/z 481.6583 0.85 73.2204 96.5575 74.9338 82.5164 91.5542 89.4906 0.85_840.2505m/z 840.2505 0.85 1060.8101 1288.7827 1160.0276 1255.1023 1260.2700 1217.7547 0.85_913.1351m/z 913.1351 0.85 4214.2872 4327.0976 4307.2720 4164.6615 4296.1771 4072.7310 0.85_929.1141m/z 929.1141 0.85 2153.5556 2216.0362 2169.2269 2080.8619 2097.0646 2009.0712 0.85_964.3236m/z 964.3236 0.85 9351.0150 10559.2527 10043.6056 9848.1603 10179.3453 9835.7962 0.85_986.3024m/z 986.3024 0.85 1167.8717 1433.7782 1198.0554 1271.6555 1217.9049 1211.6130 0.86_160.0272m/z 160.0272 0.86 240.6680 198.0651 201.6654 215.8248 186.4114 178.2120 0.86_214.0202m/z 214.0202 0.86 422.6430 408.7520 374.6792 411.8040 379.2778 391.7631 0.86_234.0040m/z 234.0040 0.86 161.4965 157.4316 152.6161 150.2171 148.1000 162.4748 0.86_673.2297m/z 673.2297 0.86 43815.3503 46388.3242 46782.6768 45665.6684 46716.4131 45669.1565 0.86_771.1979m/z 771.1979 0.86 16644.3921 16725.2660 16726.1398 15284.3286 16167.4676 15454.5031 0.86_793.1792m/z 793.1792 0.86 6347.9237 6525.6960 6557.8273 6431.2485 6477.4632 6206.8455 0.86_809.1522m/z 809.1522 0.86 922.5467 854.2818 903.3889 893.7556 818.2025 835.9565 0.86_862.2211m/z 862.2211 0.86 1342.4706 1454.1665 1390.1057 1308.8920 1424.5582 1318.5997 0.86_891.1516m/z 891.1516 0.86 6960.4508 7145.9158 6994.8350 6873.5586 6784.5557 6715.2703 0.86_907.1263m/z 907.1263 0.86 2610.3372 2677.5611 2687.4207 2545.7373 2598.5533 2497.2166 0.87_258.0246m/z 258.0246 0.87 624.1838 631.1062 617.4111 604.3728 638.0863 588.6709 0.87_265.9925m/z 265.9925 0.87 472.2587 412.7098 477.9527 424.9654 424.9485 425.8759 0.87_299.0205m/z 299.0205 0.87 304.6454 253.0119 280.0542 265.8697 240.4590 239.6101 0.87_884.2724n 883.1317 0.87 4679.9860 4793.4568 4630.2134 4653.5019 4676.8665 4586.9029 0.87_887.2314m/z 887.2314 0.87 489.0977 481.9841 473.7627 514.5502 493.2483 466.8480 0.88_227.1029m/z 227.1029 0.88 1750.1465 1545.5079 1674.3875 1572.6277 1534.4486 1621.2796 0.88_275.0767m/z 275.0767 0.88 470.3346 488.1447 413.9489 471.3583 430.4774 467.6256 0.88_277.0552m/z 277.0552 0.88 454.3349 403.9549 420.9801 419.3380 403.2067 425.4549 0.88_857.2342m/z 857.2342 0.88 303.6590 456.6412 421.3927 355.7807 329.1318 364.5762 0.89_196.0278m/z 196.0278 0.89 6026.0558 5875.5747 5910.7924 5749.3684 5848.1305 5643.4111 0.89_202.0345m/z 202.0345 0.89 421.3347 421.4527 430.7937 408.3930 454.6057 403.9662 0.89_262.0382m/z 262.0382 0.89 1530.6063 1521.8560 1540.6939 1492.2541 1489.3431 1451.5498 0.90_152.9858m/z 152.9858 0.90 1365.5164 1303.5921 1293.2971 1264.8139 1282.4650 1265.4962 0.90_188.0013m/z 188.0013 0.90 2676.2308 2657.8327 2679.5359 2649.8399 2695.6255 2620.3543 0.90_763.1820m/z 763.1820 0.90 10681.8552 10869.3365 10849.8061 9918.7689 10218.2110 10120.0057 0.90_997.3294m/z 997.3294 0.90 988.4605 1379.6132 1178.9275 1146.0964 1171.4542 1140.5492 0.91_261.9814m/z 261.9814 0.91 225.0202 167.6631 202.6244 187.2886 195.5751 182.6237 0.92_210.0868m/z 210.0868 0.92 459.4401 460.6716 437.2600 465.1347 471.4297 476.3257 0.92_316.0785m/z 316.0785 0.92 725.8663 676.7229 666.5564 678.8614 677.1873 667.4634 0.92_351.0563m/z 351.0563 0.92 32964.6998 34871.3690 33686.8234 33389.5073 34471.1181 33533.7804 0.92_373.0387m/z 373.0387 0.92 2303.2450 2314.6258 2250.3554 2492.7361 2400.2275 2365.5371 0.92_389.0189m/z 389.0189 0.92 847.3908 849.2428 853.1783 860.3035 823.8811 843.7192 0.92_486.9786m/z 486.9786 0.92 833.7359 738.4047 722.3186 732.5790 764.7316 694.4122 0.93_203.0647m/z 203.0647 0.93 521.1825 464.9882 490.6042 514.0601 500.3809 472.9291 0.93_209.0351n 190.0173 0.93 6079.7623 6066.6499 5909.6844 5895.4579 6057.9531 5778.4577 0.93_253.0246n 252.0173 0.93 2226.7006 2212.9693 2203.1631 2181.0306 2234.2894 2086.9884 0.93_273.9995m/z 273.9995 0.93 1342.2306 1255.8451 1256.8155 1346.9489 1245.8213 1252.3931 0.93_446.0932m/z 446.0932 0.93 1604.7699 1520.1685 1549.0242 1546.3865 1527.7145 1494.9539 0.94_163.0601m/z 163.0601 0.94 2483.5868 2433.2802 2409.7721 2508.5737 2447.9883 2392.7574 C6H12O5 L-Fucose Fucose HMDB00174 HIGH 0.94_208.9771m/z 208.9771 0.94 455.4121 377.7016 406.7578 394.4317 373.5576 407.4099 0.94_236.0649m/z 236.0649 0.94 515.5523 455.2787 510.5282 480.3258 454.3814 523.9939 0.94_361.0879m/z 361.0879 0.94 880.7212 929.9389 958.2449 950.0159 977.7556 939.4569 0.94_549.1618m/z 549.1618 0.94 1036.3091 1022.0717 986.5876 972.5389 994.1275 1031.1900 0.94_707.0912m/z 707.0912 0.94 1273.2802 1373.2081 1343.1241 1379.9293 1365.7648 1254.1410 0.94_80.9654m/z 80.9654 0.94 63.2957 61.9969 60.2650 59.5381 58.1299 53.7126 0.95_134.0248m/z 134.0248 0.95 515.6702 519.0174 515.4091 513.2820 489.4768 511.9296 0.95_167.0198m/z 167.0198 0.95 1063.4577 1092.0225 1085.9705 1108.6852 1057.3110 1059.4415 0.95_222.0462m/z 222.0462 0.95 783.4857 780.8187 757.4179 762.8930 760.7000 770.0594 0.95_244.1290m/z 244.1290 0.95 153.9422 136.5997 145.1357 135.2254 131.3974 144.2953 0.95_343.0520m/z 343.0520 0.95 3825.1790 4036.1871 3923.6617 4008.1792 3990.1536 3927.8266 C16H15N2O6P Fosphenytoin 775287 MEDIUM 0.95_365.0341m/z 365.0341 0.95 1970.0974 1874.9411 1949.3245 1936.9378 1922.0247 1847.1838 0.95_463.0053m/z 463.0053 0.95 638.7678 582.7283 612.8038 614.8250 611.4168 612.3891 0.95_572.9571m/z 572.9571 0.95 766.4173 616.2079 679.5430 667.2058 645.9569 616.5226 0.95_594.9674m/z 594.9674 0.95 1617.8291 1435.7428 1522.0877 1552.6044 1512.4806 1385.8309 0.95_711.2169m/z 711.2169 0.95 650.6654 668.3721 628.9626 662.7270 597.0413 658.7613 0.95_78.9599m/z 78.9599 0.95 88.6115 67.1531 75.0709 72.0336 70.7984 67.4968 H3O4P Phosphoric acid Phosphoric acid 26078 MEDIUM 0.95_811.2306m/z 811.2306 0.95 677.8105 745.3291 775.0064 736.5404 779.0398 698.5629 0.95_831.0663m/z 831.0663 0.95 524.3531 607.5649 615.1806 643.8037 594.0286 592.1565 0.96_145.0134m/z 145.0134 0.96 719.5601 675.1023 653.5359 705.1447 689.1184 659.2029 C5H6O5 Oxoglutaric acid Oxoglutaric acid HMDB00208 MEDIUM 0.96_162.0189m/z 162.0189 0.96 3809.0586 3947.0812 3925.7482 3758.7033 3853.7351 3689.2180 0.96_184.0253m/z 184.0253 0.96 195.5603 176.4880 190.0596 177.8753 179.1451 159.1528 0.96_241.9759m/z 241.9759 0.96 7928.1271 8263.5508 8190.5142 7375.0371 7843.1614 7276.4046 0.96_242.0768m/z 242.0768 0.96 282.8200 268.2949 271.2742 302.2580 279.7486 244.4379 C9H13N3O5 Cytidine Cytidine HMDB00089 MEDIUM 0.96_298.0881m/z 298.0881 0.96 396.7820 406.3722 375.8527 415.7903 394.0246 383.1072 0.96_355.0349m/z 355.0349 0.96 29365.7942 28849.3631 29155.6481 29206.3579 29387.1320 28935.6817 0.96_377.0170m/z 377.0170 0.96 2108.0612 1964.9534 2044.8653 2098.0256 2069.2039 1999.0801 0.96_474.9847m/z 474.9847 0.96 2895.9319 2585.1946 2753.1666 2603.9773 2609.0837 2516.7404 0.96_598.0842m/z 598.0842 0.96 789.8024 865.7749 839.1014 807.1080 839.1171 763.2141 0.96_711.0770m/z 711.0770 0.96 1323.4087 1382.7183 1343.1408 1394.6970 1386.6651 1298.3327 0.96_74.0254m/z 74.0254 0.96 28.9082 43.6788 35.9436 23.5784 25.8781 31.1567 C2H5NO2 Glycine Glycine 15428 MEDIUM 0.96_859.1771m/z 859.1771 0.96 409.6654 496.0623 436.6105 433.5403 455.1944 407.5663 0.96_932.3432m/z 932.3432 0.96 2135.3997 2607.0137 2400.8593 2401.8029 2425.4571 2244.4693 0.97_277.1138n 276.1076 0.97 1776.1389 1868.2189 1826.3477 1843.0188 1862.7672 1828.0150 0.98_206.0116m/z 206.0116 0.98 1029.4260 1043.4991 1093.7664 1031.0729 1040.5500 969.1805 0.98_224.0227m/z 224.0227 0.98 5703.8102 5870.8839 5675.8303 5637.0215 5785.4315 5511.5957 0.98_228.0013m/z 228.0013 0.98 766.0498 733.7611 737.1147 681.9156 704.0185 694.5239 0.98_260.0626n 259.0563 0.98 4530.5986 4635.6148 4582.2627 4589.2592 4595.4837 4398.8073 0.98_343.9725m/z 343.9725 0.98 1394.1993 1228.9226 1338.9145 1211.6375 1266.2160 1290.1607 0.98_359.9410m/z 359.9410 0.98 810.9405 677.2180 708.0547 709.6134 705.6819 658.8339 0.98_785.2361m/z 785.2361 0.98 570.3672 566.3642 530.1701 580.2921 539.0869 527.6228 0.98_809.0640m/z 809.0640 0.98 748.6963 767.9319 724.0170 680.8202 702.5649 701.3369 0.99_119.0344m/z 119.0344 0.99 3316.7948 2927.9060 3184.3333 3225.5756 3096.9839 3034.2384 0.99_124.9912m/z 124.9912 0.99 9302.9115 8621.8395 9056.8398 8926.4798 8989.9720 8869.8328 0.99_199.0367m/z 199.0367 0.99 1553.8714 1528.0698 1570.0825 1552.3533 1507.7308 1493.3558 0.99_238.9846m/z 238.9846 0.99 1428.4460 1081.5392 1297.4378 1183.7068 1179.7022 1212.4752 0.99_244.9405m/z 244.9405 0.99 467.1581 364.9164 431.4353 436.1515 398.1100 405.5998 0.99_247.0588m/z 247.0588 0.99 1169.6469 1162.4822 1161.7620 1137.9692 1176.4778 1121.2404 0.99_248.9915m/z 248.9915 0.99 213.7927 177.4662 168.5711 186.5028 221.2101 161.1125 0.99_261.0598m/z 261.0598 0.99 1393.2773 1311.0492 1349.4456 1400.4334 1327.9892 1363.9186 0.99_465.0845m/z 465.0845 0.99 545.8175 545.1292 540.9426 561.0470 557.2427 537.4230 0.99_470.1483m/z 470.1483 0.99 306.6529 369.8914 345.3011 354.4450 368.0167 318.7281 0.99_503.0182m/z 503.0182 0.99 1315.6044 1226.7051 1257.3240 1340.9982 1201.3205 1256.4615 0.99_873.2582m/z 873.2582 0.99 352.5096 502.6105 450.7460 490.0944 424.7670 404.9972 0.99_96.9602m/z 96.9602 0.99 12747.4428 10743.2580 11661.2492 10504.8318 11060.0739 10846.4276 H2O4S Sulfuric acid Trichilin A 26836 MEDIUM 1.00_187.0068m/z 187.0068 1.00 176.0426 134.9560 147.1794 170.2841 157.9811 158.9139 1.00_281.0289m/z 281.0289 1.00 4791.6343 4495.9495 4656.9969 4626.0036 4637.9794 4495.9367 1.00_426.0635m/z 426.0635 1.00 1149.2950 1065.3336 1105.3544 1082.4096 1067.0614 1054.4218 1.00_669.1207m/z 669.1207 1.00 822.2477 875.3370 852.8475 881.7155 797.6968 780.6736 1.00_714.1743m/z 714.1743 1.00 1928.0674 1981.2025 1930.5504 1909.7628 1965.7020 1925.9980 1.01_171.0288m/z 171.0288 1.01 434.9049 421.7567 427.8716 439.0501 419.5225 429.5960 1.01_235.0384m/z 235.0384 1.01 4557.9929 4641.9094 4568.6538 4622.9564 4609.9164 4491.3552 C15H10O4 Daidzein Daidzein 28197 MEDIUM 1.01_378.0841m/z 378.0841 1.01 2131.1708 1994.8974 2142.3097 2059.2775 2082.8049 1998.4792 1.01_616.2074m/z 616.2074 1.01 4352.7612 4622.4342 4532.5985 4595.8691 4473.9222 4573.1122 1.02_187.1081m/z 187.1081 1.02 1039.7741 1076.2421 1098.0924 1056.6366 1076.8891 1065.2904 C8H16N2O3 N6-Acetyl-L-lysine HMDB00206 HIGH 1.02_188.0568m/z 188.0568 1.02 2009.2904 1895.3930 1963.5780 1916.7483 1950.2442 1907.4044 C7H11NO5 N-Acetylglutamic acid N-acetylglutamic acid HMDB01138 HIGH 1.02_215.1140m/z 215.1140 1.02 2809.1481 2654.1163 2798.2481 2848.1885 2772.8549 2817.4404 C8H16N4O3 N-a-Acetyl-L-arginine N-acetylarginine HMDB04620 HIGH 1.02_224.9698m/z 224.9698 1.02 250.1596 241.9039 251.9764 242.6338 253.4080 217.2767 1.02_313.0808m/z 313.0808 1.02 849.4007 823.1896 838.8796 793.2820 803.0617 799.0589 1.02_483.1200m/z 483.1200 1.02 885.3802 933.5877 907.3340 941.5023 970.8973 920.3018 1.03_125.0718m/z 125.0718 1.03 166.8422 156.2141 161.7177 179.9900 158.4534 146.8098 1.03_133.0137m/z 133.0137 1.03 98.6241 93.5192 104.2948 116.1376 92.6872 91.1633 C4H6O5 D-Malic acid D-Malic acid HMDB31518 MEDIUM 1.03_146.0664n 127.0486 1.03 1459.8781 1366.1059 1437.6000 1447.6417 1397.0553 1364.9068 1.03_169.0609m/z 169.0609 1.03 684.6973 683.0000 700.3567 705.3984 699.6838 645.1946 C7H12N2O4 N-Acetylglutamine N-Acetylglutamine HMDB06029 HIGH 1.03_337.0743m/z 337.0743 1.03 1626.0320 1589.8560 1665.5168 1585.5738 1659.0038 1554.7450 1.04_208.9754m/z 208.9754 1.04 643.2888 542.1772 587.9656 560.6868 539.1899 519.5765 1.04_217.0500m/z 217.0500 1.04 269.4954 348.8560 316.0745 313.4268 294.3630 309.7769 1.04_220.9752m/z 220.9752 1.04 1783.3814 1804.1437 1793.4156 1768.2759 1761.8072 1724.1172 1.04_75.0096m/z 75.0096 1.04 160.3502 146.5306 169.6764 153.4899 163.6286 156.6889 1.05_158.0452m/z 158.0452 1.05 447.2990 418.6345 400.4049 427.2046 434.7188 410.1575 1.05_278.0527m/z 278.0527 1.05 459.7370 459.1932 436.0379 467.9147 452.7865 407.3325 1.05_322.0427m/z 322.0427 1.05 1243.4022 1059.3804 1148.0704 1154.5150 1119.3806 1105.6002 1.05_349.0181m/z 349.0181 1.05 1883.4317 1805.7857 1818.4234 1886.0527 1826.2789 1735.2405 1.05_386.0444n 367.0266 1.05 4844.8625 5032.8758 4786.9712 4897.1368 4898.6430 4833.2761 1.05_389.0158m/z 389.0158 1.05 820.7128 845.2253 861.6608 850.5116 820.5698 796.1942 1.05_398.0475m/z 398.0475 1.05 2703.5442 2335.6833 2607.6247 2443.3296 2472.5180 2409.8141 1.07_544.1278m/z 544.1278 1.07 2153.1990 1898.1261 2030.5509 1962.4073 1986.3868 1897.8847 1.07_621.1598m/z 621.1598 1.07 614.8600 581.5519 585.4340 584.7265 617.1284 621.2348 1.08_114.0191m/z 114.0191 1.08 580.3030 497.3098 557.0491 538.6309 532.1309 535.9309 C4H7NO4 D-Aspartic acid Aspartic acid HMDB06483 HIGH 1.08_115.0037m/z 115.0037 1.08 348.4868 285.0928 325.3278 325.2903 319.1664 328.8208 C4H4O4 Fumaric acid Fumaric acid HMDB00134 HIGH 1.08_130.0505m/z 130.0505 1.08 720.7947 713.1588 693.1153 741.7891 713.3381 694.8300 C5H9NO3 cis-4-Hydroxy-D-proline cis-4-hydroxy-D-proline HMDB60460 HIGH 1.08_173.9861m/z 173.9861 1.08 35629.4440 33296.7573 34794.7341 32945.9598 34758.7953 33244.3288 1.08_174.0399m/z 174.0399 1.08 7589.6566 6607.8256 7299.8560 7111.1915 7100.7563 7094.5144 C6H9NO5 N-Acetyl-L-aspartic acid N-Acetylaspartic acid HMDB00812 HIGH 1.08_267.1091m/z 267.1091 1.08 9918.6477 10109.6321 10098.4607 10200.3819 10154.9187 10190.1910 C11H16N4O4 Dexrazoxane 50223 HIGH 1.08_276.1076m/z 276.1076 1.08 799.0216 756.3437 765.2628 686.4485 707.8235 734.1167 1.08_298.0893m/z 298.0893 1.08 602.7980 571.3653 607.5058 559.3936 582.4155 591.9047 1.08_440.0886m/z 440.0886 1.08 1789.6449 1519.7368 1723.6752 1746.2490 1680.3852 1649.6478 1.08_690.2436m/z 690.2436 1.08 633.5820 750.6586 686.5441 738.5307 714.0973 682.3991 1.08_88.0407m/z 88.0407 1.08 574.5603 491.4935 544.4637 550.8810 523.6542 536.8108 C3H7NO2 Ethyl carbamate 17967 MEDIUM 1.08_94.0299m/z 94.0299 1.08 3523.3381 3288.6324 3483.2407 3227.6384 3446.5371 3272.5356 C5H7NO2 1-Pyrroline-5-carboxylic acid 1-pyrroline-5-carboxylic acid 1372 HIGH 1.09_110.0244m/z 110.0244 1.09 557.8503 504.7325 544.6941 520.4351 546.8915 525.6370 C5H7NO3 Pyrrolidonecarboxylic acid Pyroglutamic acid HMDB00805 HIGH 1.09_120.9959m/z 120.9959 1.09 160.9376 154.7765 150.4653 161.7948 159.4527 156.3160 1.09_140.0350m/z 140.0350 1.09 1088.4364 975.4394 1070.3184 1029.7494 1043.1900 1024.0979 C6H7NO3 Butenolide 4-Hydroxy-2-butenoic acid gamma-lactone HIGH 1.09_153.0299m/z 153.0299 1.09 27022.3189 25217.5508 26537.5173 25676.2501 26516.8210 26141.4912 1.09_164.0781m/z 164.0781 1.09 101.4896 122.3960 142.7327 122.9952 132.0099 128.4434 1.09_165.0262m/z 165.0262 1.09 505.7553 465.8493 481.7686 470.7657 470.1582 464.2063 1.09_183.0407m/z 183.0407 1.09 5346.8882 4850.6354 5190.6826 4966.0423 5036.6302 4891.8179 1.09_243.0615m/z 243.0615 1.09 76828.1306 71413.8497 75390.2411 74364.8319 75918.5677 75722.6469 1.09_243.1901m/z 243.1901 1.09 1402.8931 1365.2651 1281.4488 1154.4308 1238.0211 1357.7077 1.09_245.0751m/z 245.0751 1.09 6237.6415 5617.6595 5922.6982 5765.1514 5910.9209 5883.6619 1.09_252.0725m/z 252.0725 1.09 433.2044 446.6128 464.2748 441.8812 433.8032 459.2910 C9H11N5O4 Neopterin Neopterin HMDB00845 MEDIUM 1.09_272.0858m/z 272.0858 1.09 475.1207 473.8141 470.8600 485.7282 483.3711 448.5929 1.09_291.0814m/z 291.0814 1.09 877.1734 814.5316 842.2847 861.1745 840.2528 815.3251 1.09_303.0087m/z 303.0087 1.09 1222.4511 1076.3509 1151.2830 1142.6890 1111.6296 1065.2024 1.09_341.0341m/z 341.0341 1.09 3246.3451 2903.6683 3125.5506 2774.3675 2858.3296 2846.5326 1.09_363.0123m/z 363.0123 1.09 4346.4893 3281.9306 3874.7557 3358.6847 3581.7274 3559.3306 1.09_487.1301m/z 487.1301 1.09 1473.0742 1528.8083 1478.7149 1493.2410 1405.4544 1533.4726 1.09_509.1118m/z 509.1118 1.09 2856.3821 2643.2645 2794.8733 2760.1963 2774.1593 2824.4157 1.09_851.1361m/z 851.1361 1.09 1024.3823 1070.2872 1046.4713 1030.4073 980.2688 1041.7581 1.10_157.0134m/z 157.0134 1.10 154.9923 126.1668 150.8486 127.7397 128.2404 141.9927 C6H8O6 "D-Glucurono-6,3-lactone" Glucuronolactone HMDB06355 MEDIUM 1.10_201.1233m/z 201.1233 1.10 429.7784 368.1327 424.7217 393.1235 417.4273 413.1939 1.10_215.0656m/z 215.0656 1.10 437.4554 384.1284 431.7898 421.7067 398.7280 389.9629 1.10_236.9704m/z 236.9704 1.10 1365.6297 1345.9800 1361.9309 1268.1458 1283.4992 1288.8426 1.10_249.0606m/z 249.0606 1.10 834.8766 879.6529 862.3569 833.0861 830.3181 852.0834 1.10_335.1080m/z 335.1080 1.10 1003.4730 802.5063 914.1110 904.5843 895.8060 898.3359 1.10_355.0735m/z 355.0735 1.10 1708.0784 1356.4969 1581.5378 1509.0085 1592.6762 1632.6378 1.10_361.0675m/z 361.0675 1.10 1028.1365 915.2555 987.7919 996.1683 988.9600 962.2633 1.10_453.1204m/z 453.1204 1.10 1087.9382 978.5802 1035.0446 1057.0122 1002.9617 1031.4171 1.10_89.0244m/z 89.0244 1.10 622.3911 506.5910 562.6251 558.8720 538.3416 541.0761 C3H6O3 D-Lactic acid HMDB01311 HIGH 1.11_132.0660m/z 132.0660 1.11 545.8787 461.6309 481.7367 516.7005 493.5381 493.2540 1.11_171.0296m/z 171.0296 1.11 305.0369 234.7268 268.1078 250.9184 252.8879 265.1195 1.11_202.0141n 182.9962 1.11 2826.3466 2639.2383 2738.3543 2619.4232 2706.5675 2665.7616 1.11_217.1182m/z 217.1182 1.11 591.4635 505.2521 552.9526 601.9477 606.3349 585.9122 1.11_261.0713m/z 261.0713 1.11 855.9839 801.1464 874.2033 854.3305 858.8521 829.8473 1.11_295.0184m/z 295.0184 1.11 584.7219 446.2018 509.1515 477.7932 464.7484 456.1951 1.11_307.0290m/z 307.0290 1.11 1102.7135 784.8744 955.7470 882.2182 867.8980 890.5122 1.11_747.2328m/z 747.2328 1.11 536.9436 572.9255 578.1700 608.1879 581.1632 541.6046 1.12_146.0450m/z 146.0450 1.12 432.4026 339.2549 379.9752 388.8854 383.1711 376.5523 C5H9NO4 D-Glutamic acid D-Glutamic acid HMDB03339 HIGH 1.12_464.1031m/z 464.1031 1.12 965.3156 950.5612 940.8281 893.7431 954.6183 928.8979 1.12_483.1203m/z 483.1203 1.12 1112.9869 1082.8893 1147.7002 1151.7491 1092.4443 1156.6654 1.12_593.1912m/z 593.1912 1.12 568.1153 562.8415 572.7865 604.7590 581.9181 573.6048 1.12_626.1574m/z 626.1574 1.12 1315.0628 1276.5103 1246.2084 1163.5537 1163.8619 1210.2764 1.13_116.0184m/z 116.0184 1.13 150.8962 129.4077 130.9980 139.1510 139.1602 136.3875 C4H9NO2S Homocysteine Homocysteine HMDB00742 HIGH 1.13_143.0456m/z 143.0456 1.13 144.1887 119.2344 133.6172 127.8487 135.5431 135.7413 1.13_178.0171m/z 178.0171 1.13 279.3683 240.1115 257.4976 273.2212 266.2005 261.5613 1.13_218.9920m/z 218.9920 1.13 336.0781 207.4453 309.4885 286.1800 275.4598 283.2868 1.13_421.0812m/z 421.0812 1.13 2424.4976 2309.5793 2331.4972 2321.9109 2253.0999 2114.2433 1.13_549.1565m/z 549.1565 1.13 1308.5549 1188.4902 1252.8169 1215.1739 1235.1827 1193.6558 1.13_601.1300m/z 601.1300 1.13 1504.7262 1455.5975 1491.0034 1321.3651 1397.6978 1420.2551 1.13_876.3052m/z 876.3052 1.13 377.8040 437.5559 370.5241 418.3449 427.9431 373.6593 1.14_101.0241m/z 101.0241 1.14 443.7914 411.4435 396.1808 435.0439 416.9432 419.7811 1.14_147.0290m/z 147.0290 1.14 3175.5810 3192.1586 3130.0527 3316.5055 3258.0105 3204.5563 C5H8O5 L-2-Hydroxyglutaric acid 2-hydroxyglutaric acid 32797 MEDIUM 1.14_185.0536m/z 185.0536 1.14 827.4164 767.2686 789.2057 781.5594 774.5285 714.0506 1.14_286.0623m/z 286.0623 1.14 749.7108 673.5162 755.3428 760.2986 729.7343 707.5727 1.14_317.0425m/z 317.0425 1.14 472.1292 386.4602 444.6786 467.9014 431.7189 429.5732 1.14_377.0297m/z 377.0297 1.14 345.8763 288.1721 332.8664 338.1665 333.2016 320.6835 1.15_210.0432m/z 210.0432 1.15 309.5059 273.1601 297.6813 277.9940 295.9784 285.2569 1.15_216.9771m/z 216.9771 1.15 514.0291 400.2836 510.6066 422.7772 428.4226 388.8281 1.15_446.8898m/z 446.8898 1.15 310.7874 246.1570 271.8764 212.1032 225.3258 214.6000 1.16_178.9646m/z 178.9646 1.16 212.1603 191.7240 206.2080 196.1174 214.8887 206.8009 1.16_468.9198m/z 468.9198 1.16 326.7522 306.0484 342.9207 329.3044 298.5155 315.9730 1.16_524.9799m/z 524.9799 1.16 2057.3223 1705.1694 1836.4604 1894.4759 1747.4972 1728.6078 1.16_739.0332m/z 739.0332 1.16 1250.0896 1126.7880 1199.8038 1200.4702 1078.4452 1148.8020 1.17_130.0262n 111.0084 1.17 100743.5098 96329.9491 101283.2947 97267.1569 99281.7248 96159.9747 C5H6O4 Mesaconic acid HMDB00749 HIGH 1.17_130.9981m/z 130.9981 1.17 1138.0267 1118.5508 1129.6511 1098.0748 1108.3578 1048.7542 C4H6O6 Tartaric acid Tartaric acid 15671 MEDIUM 1.17_191.1330m/z 191.1330 1.17 7379.9537 6800.8566 6733.4147 6139.9574 6566.6956 6681.8938 1.17_192.0263n 191.0189 1.17 277241.2274 261674.1505 277671.2197 268819.9938 273665.0410 266744.7963 C6H8O7 Citric acid Citric acid HMDB00094 MEDIUM 1.17_196.8845m/z 196.8845 1.17 218.2189 167.6280 188.1106 186.7177 173.9339 172.6235 1.17_253.9193m/z 253.9193 1.17 282.2702 220.5110 263.7837 200.7466 237.9774 207.8007 1.17_310.9685m/z 310.9685 1.17 3550.1438 2923.5086 3192.0274 3075.5442 3031.0032 2923.6191 1.17_312.9574m/z 312.9574 1.17 822.9599 636.1399 738.9716 642.5946 700.8538 638.9600 1.17_341.8998m/z 341.8998 1.17 1225.3281 883.1310 1034.5744 845.6265 867.3521 873.7457 1.17_363.8794m/z 363.8794 1.17 445.9929 336.7634 412.7320 320.8544 330.1989 352.8626 1.17_383.0415m/z 383.0415 1.17 1064.5098 1063.0692 1059.7588 1113.3447 1039.5467 1078.5465 1.17_424.9052m/z 424.9052 1.17 1546.9408 1162.1678 1388.1469 1222.6290 1265.7256 1226.3896 1.17_433.9623m/z 433.9623 1.17 772.9018 704.3234 744.5941 683.4772 693.9262 678.1686 1.17_435.9573m/z 435.9573 1.17 10889.5717 9195.4432 10087.3906 9486.5016 9562.2003 9426.5644 1.17_518.9619m/z 518.9619 1.17 3906.2162 3047.1933 3518.0371 3326.3711 3244.8832 3117.2404 1.17_533.9315m/z 533.9315 1.17 1110.4767 897.3564 1003.0412 885.6814 920.2807 933.1785 1.17_555.9104m/z 555.9104 1.17 1108.2143 837.2043 1044.4480 888.6424 963.9900 951.8477 1.17_710.9923m/z 710.9923 1.17 302.7081 251.7831 253.7310 280.9574 271.5806 246.4216 1.17_747.9415m/z 747.9415 1.17 253.8388 221.1623 240.6808 215.7157 230.1676 200.7198 1.17_827.0271m/z 827.0271 1.17 1304.8775 1143.1712 1239.4812 1402.1612 1229.4718 1247.3481 1.17_833.0821m/z 833.0821 1.17 1439.0976 1246.4967 1402.8549 1306.1393 1350.2381 1292.8953 1.17_85.0301m/z 85.0301 1.17 5490.5846 5256.2581 5489.2274 5244.5710 5273.6620 5044.3074 C4H8O3 Alpha-Hydroxyisobutyric acid 2-hydroxyisobutyric acid HMDB00729 HIGH 1.17_87.0090m/z 87.0090 1.17 9198.8563 8694.1039 9053.2172 8756.8619 8777.7605 8526.0685 C3H6O4 Glyceric acid Glyceric acid 32398 MEDIUM 1.17_946.9823m/z 946.9823 1.17 369.9172 264.3481 341.1485 321.3400 285.7058 257.2356 1.18_191.0594m/z 191.0594 1.18 1900.3843 1699.2329 1615.0353 1621.0732 1261.0686 1279.3449 1.18_203.9964m/z 203.9964 1.18 1579.7168 1567.6461 1612.5360 1508.4768 1543.3937 1497.2893 1.18_257.9825m/z 257.9825 1.18 677.1036 585.7579 630.0952 609.1413 608.0150 598.3310 1.18_293.0320m/z 293.0320 1.18 265.2242 255.2418 230.9664 249.1185 264.5621 252.1683 1.18_301.9721m/z 301.9721 1.18 354.9629 298.3527 339.5190 299.3270 320.2131 299.7843 1.18_331.9463m/z 331.9463 1.18 407.0683 314.8934 379.3665 333.8692 359.1682 349.8309 1.18_405.0278m/z 405.0278 1.18 24917.3727 21306.8590 23446.0873 24880.1140 23512.1783 23160.8525 1.18_613.0198m/z 613.0198 1.18 7465.4246 6268.9505 7105.6831 7289.9361 7023.4060 6807.8900 1.18_619.0363m/z 619.0363 1.18 1751.3628 1513.4706 1643.8286 1781.7692 1647.7005 1688.5271 1.18_628.9916m/z 628.9916 1.18 701.5800 635.4419 696.0852 702.0676 675.8125 650.4807 1.18_649.9652m/z 649.9652 1.18 1069.8552 843.9827 962.9041 969.3270 932.5120 932.8446 1.18_665.9356m/z 665.9356 1.18 525.9499 412.3740 457.2244 459.3681 467.2057 442.0971 1.18_671.9497m/z 671.9497 1.18 620.8282 490.4420 565.6833 540.0049 542.3003 548.7020 1.18_733.9785m/z 733.9785 1.18 299.2267 257.4594 261.4729 283.7306 273.0306 283.7674 1.18_763.9041m/z 763.9041 1.18 511.2714 320.9945 438.8747 340.0591 388.5482 391.3202 1.18_842.9987m/z 842.9987 1.18 411.5173 342.1311 357.7619 370.6157 375.2753 378.5376 1.18_857.9593m/z 857.9593 1.18 509.0794 418.3766 499.7967 442.0099 439.0434 445.9687 1.19_333.0619m/z 333.0619 1.19 204.7989 153.7615 214.4633 157.8007 172.1570 145.5558 1.19_420.9939m/z 420.9939 1.19 4433.6397 3730.5620 4115.6092 4303.3688 4044.0653 3953.5144 1.19_635.0070m/z 635.0070 1.19 1942.6299 1728.2947 1878.6562 1980.8303 1890.2794 1856.5223 1.19_748.9435m/z 748.9435 1.19 448.8715 375.2747 412.9845 401.9515 378.2434 379.8308 1.19_849.0457m/z 849.0457 1.19 891.1819 837.0475 908.6092 928.1848 883.5146 848.6919 1.19_864.9825m/z 864.9825 1.19 313.3765 247.4800 306.4665 308.2784 277.0072 293.1497 1.19_939.2910m/z 939.2910 1.19 499.5915 602.7121 539.0891 571.0591 605.2687 585.2110 1.20_208.9759m/z 208.9759 1.20 200.7574 185.1618 217.7964 182.7556 180.8872 173.8565 1.20_427.0088m/z 427.0088 1.20 3658.1121 3012.2000 3418.2323 3588.3187 3297.8693 3324.9274 1.20_430.9209m/z 430.9209 1.20 656.5511 424.4398 553.3973 512.5928 499.8338 535.7519 1.20_540.9459m/z 540.9459 1.20 1399.0136 1177.3777 1276.8244 1262.3925 1225.5846 1172.0814 1.20_546.9599m/z 546.9599 1.20 316.5175 258.7514 278.8952 266.7592 259.1253 248.3350 1.20_791.2183m/z 791.2183 1.20 330.5141 402.4550 359.0426 362.8339 405.2062 400.0537 1.21_199.9403m/z 199.9403 1.21 452.7685 343.3232 435.8884 394.6685 385.6301 380.4182 1.21_276.0534m/z 276.0534 1.21 887.1255 903.4882 870.0343 914.5377 840.9546 877.5695 1.21_323.0430m/z 323.0430 1.21 437.7954 442.5537 437.2374 442.3830 431.9453 369.5246 1.21_697.1596m/z 697.1596 1.21 405.6712 464.7354 400.6329 406.5819 406.2015 417.8128 1.22_127.0506m/z 127.0506 1.22 310.9231 278.5113 281.6157 287.8460 277.0065 288.7722 C5H10N2O3 Alanylglycine HMDB06899 MEDIUM 1.22_141.0422n 140.0458 1.22 586.8511 581.0519 593.3961 590.1137 600.7693 603.3887 1.22_154.0615m/z 154.0615 1.22 568.8931 556.5873 559.1169 578.6335 556.7628 571.2232 C6H11N3O3 Alpha-keto-delta-guanidinovaleric acid 28116 MEDIUM 1.22_187.0055m/z 187.0055 1.22 208.1290 193.1138 244.7732 261.7400 237.9858 224.0975 1.22_197.0669m/z 197.0669 1.22 8602.7779 8184.9723 8387.0434 8704.4723 8296.3859 8343.1672 C7H10N4O3 Cymoxanil MEDIUM 1.22_212.9969m/z 212.9969 1.22 331.4879 288.0575 313.0354 320.4197 335.2899 304.6045 1.22_311.0368m/z 311.0368 1.22 127.2881 150.4750 148.9509 121.2947 140.8775 145.4699 1.22_313.0531m/z 313.0531 1.22 15.8310 50.8038 67.7751 44.8682 69.9603 33.2025 1.22_326.9356m/z 326.9356 1.22 943.5234 729.5309 806.0323 780.0860 728.5870 734.4852 1.22_353.1048m/z 353.1048 1.22 915.0424 998.3450 924.2195 998.7084 944.6539 947.4207 C20H18O6 Rotenone 28201 MEDIUM 1.22_411.0748m/z 411.0748 1.22 294.2068 320.0163 313.7807 375.6135 327.6989 356.4161 1.22_599.1919m/z 599.1919 1.22 398.0769 470.7332 424.6274 478.1850 474.5765 441.6705 1.23_181.9942m/z 181.9942 1.23 141.9598 149.5801 161.2666 173.8254 142.9021 144.2229 1.23_280.9936m/z 280.9936 1.23 157.2082 178.2172 164.2567 170.4375 135.5230 139.0258 1.23_287.9721m/z 287.9721 1.23 161.4396 120.1903 151.8552 133.7291 162.6651 118.2964 1.23_403.0026m/z 403.0026 1.23 227.4513 167.1290 230.9467 225.5017 232.9336 211.6928 1.24_264.9879m/z 264.9879 1.24 2877.0083 2342.2706 2523.4792 2232.0182 2306.2577 2313.2635 1.24_296.9779m/z 296.9779 1.24 284.1674 241.1671 275.8550 237.3872 269.4563 213.5554 1.24_456.0051m/z 456.0051 1.24 122.5631 131.8388 140.9944 141.8953 99.2127 129.5631 1.25_220.9808m/z 220.9808 1.25 1138.9177 1158.8120 1129.2298 1108.9794 1125.0225 1133.1876 1.25_433.0215m/z 433.0215 1.25 1608.7413 1395.8985 1497.4174 1403.6285 1353.4339 1384.2117 C18H16N2O8S2 Allura red AC HIGH 1.25_900.1158m/z 900.1158 1.25 170.0279 178.4502 170.2131 171.8684 135.0135 174.5466 1.25_934.1268m/z 934.1268 1.25 264.2623 242.8527 219.6364 249.9262 215.9325 223.1797 1.25_937.1022m/z 937.1022 1.25 1931.5086 1661.3433 1740.8796 1539.5997 1571.4229 1568.8321 1.25_946.1361m/z 946.1361 1.25 296.8711 328.3780 297.9245 373.5327 330.1926 346.9710 1.25_947.1381m/z 947.1381 1.25 648.4542 621.3115 609.1340 683.1217 653.7751 699.1091 1.25_973.1343n 972.1306 1.25 2762.1450 2664.7446 2778.0424 2628.3698 2622.9548 2710.7910 1.25_973.6375n 972.6321 1.25 1449.1161 1370.3910 1457.9911 1401.9155 1478.7116 1409.2371 1.25_985.6363n 984.6311 1.25 873.3468 709.1613 794.8748 852.8238 712.3815 835.7329 1.26_167.0207m/z 167.0207 1.26 226477.9555 219408.6099 228854.0640 230510.9320 224832.2188 229941.0861 C5H4N4O3 Uric acid Uric acid HMDB00289 HIGH 1.26_167.1274m/z 167.1274 1.26 8101.7073 7679.9842 7505.2015 7366.5094 7352.9552 7959.5741 1.26_167.1956m/z 167.1956 1.26 1674.7371 2219.0062 1141.4488 1619.6538 1220.9135 1159.6482 1.26_167.3715m/z 167.3715 1.26 1100.3814 1149.9665 1121.2679 1209.6527 1092.5327 1152.2783 1.26_335.0489m/z 335.0489 1.26 42699.8262 42658.8265 42869.0718 44458.1825 42281.6034 44229.5960 1.26_359.0469m/z 359.0469 1.26 5384.4904 5057.3419 5083.2377 5266.5343 4905.4326 5333.9230 1.26_503.0762m/z 503.0762 1.26 2869.4127 2776.6254 2731.5144 2940.6896 2701.8837 2868.2716 1.26_671.1028m/z 671.1028 1.26 2602.2700 2742.3058 2672.8028 2796.0215 2600.3730 2747.8908 1.26_839.1323m/z 839.1323 1.26 2662.1129 2889.1975 2700.6793 2902.4434 2699.5994 2971.4213 1.26_839.6331m/z 839.6331 1.26 296.9423 387.6133 302.9017 357.2900 324.6572 335.4649 1.26_888.1185m/z 888.1185 1.26 519.0206 491.9656 515.3219 510.6694 444.6269 527.8940 1.26_888.6188m/z 888.6188 1.26 429.9965 354.0267 407.1181 408.8020 384.8668 381.7566 1.26_923.1460m/z 923.1460 1.26 2516.1226 3142.8862 2826.2347 2938.1008 2930.5655 3133.1397 1.26_923.6474m/z 923.6474 1.26 1418.4341 1804.3324 1612.0583 1721.6320 1679.1666 1753.1160 1.26_935.1442m/z 935.1442 1.26 1347.8477 1417.4482 1439.2515 1499.6677 1337.3734 1444.8638 1.26_962.1006m/z 962.1006 1.26 366.1508 347.4462 368.3476 349.9445 386.8219 383.2012 1.26_97.0045m/z 97.0045 1.26 285.1919 261.1566 288.3092 278.1955 280.1805 259.0369 1.27_201.0089m/z 201.0089 1.27 1035.6541 929.1718 952.7875 908.0102 986.7267 887.0364 1.27_216.0326m/z 216.0326 1.27 2453.2260 2352.7978 2441.0778 2348.1186 2341.9193 2285.7117 1.27_890.0909m/z 890.0909 1.27 196.2027 182.6683 241.3598 194.2056 175.2244 214.1982 1.27_931.1168m/z 931.1168 1.27 470.8328 485.2761 475.7792 491.0538 445.8750 482.1502 1.27_935.6464m/z 935.6464 1.27 738.0238 800.9068 777.1803 874.1793 776.7625 868.6160 1.27_96.0202m/z 96.0202 1.27 744.6977 738.5571 755.5477 756.0171 732.8907 745.7033 1.27_961.6011m/z 961.6011 1.27 147.1098 105.4379 143.4564 123.4246 108.4346 134.1865 1.29_108.0452m/z 108.0452 1.29 397.9206 410.8757 391.9956 394.2612 417.7858 348.6654 C6H7NO 4-Aminophenol 4-Aminophenol HMDB01169 MEDIUM 1.29_188.0014m/z 188.0014 1.29 4435.1934 4136.6322 4429.8198 4244.1171 4342.7462 4121.3427 1.29_769.0693m/z 769.0693 1.29 1294.4474 1331.1957 1278.5130 1240.8456 1235.6000 1303.8747 1.29_900.6163m/z 900.6163 1.29 152.3156 90.2266 110.6148 140.1494 95.7070 104.5334 1.29_937.6036m/z 937.6036 1.29 324.3632 178.6038 202.1896 200.8569 175.2620 181.8632 1.29_985.1369n 984.1299 1.29 1978.6134 1593.9908 1714.8643 1589.9988 1541.0168 1649.8434 1.30_166.0130m/z 166.0130 1.30 638.6302 582.6053 659.7599 590.9191 614.6757 565.4734 1.30_411.9588m/z 411.9588 1.30 2925.8557 2478.8788 2696.7388 2567.0100 2573.0654 2552.0132 1.30_535.0620m/z 535.0620 1.30 335.7254 329.1667 370.0285 346.4608 369.2464 355.8181 1.30_549.0534m/z 549.0534 1.30 2777.2492 2488.9198 2575.7739 2566.6363 2488.3980 2451.1796 1.30_554.1342m/z 554.1342 1.30 451.0006 431.4056 386.4434 422.5531 406.3320 419.8212 1.30_772.0205m/z 772.0205 1.30 3091.4674 2940.7957 2924.3486 2897.7791 2904.7473 2873.3291 1.30_885.1089m/z 885.1089 1.30 707.1601 625.9200 635.7042 698.6153 658.4052 685.8088 1.30_909.1090m/z 909.1090 1.30 286.5591 259.3759 234.0244 263.9789 216.5078 224.2809 1.30_911.0929m/z 911.0929 1.30 201.4350 172.7487 208.6061 172.2503 205.1431 101.1099 1.30_959.0976m/z 959.0976 1.30 513.9988 468.8088 470.2504 460.2937 519.4243 497.0873 1.30_980.1229m/z 980.1229 1.30 287.3088 258.2257 263.0413 242.5000 257.1205 229.6817 1.30_983.1058m/z 983.1058 1.30 371.1703 353.3412 399.6860 381.9817 357.6508 334.3910 1.30_995.1223m/z 995.1223 1.30 755.9740 648.6842 722.3900 720.6492 717.2990 648.4738 1.31_194.9593m/z 194.9593 1.31 230.9715 197.4767 232.6674 168.5249 217.8551 207.9160 1.31_266.9476m/z 266.9476 1.31 680.3219 580.5445 632.9727 599.1748 595.0122 588.5528 1.31_323.9792m/z 323.9792 1.31 461.6204 362.2825 388.0598 360.2315 381.9168 381.2301 1.31_357.0307m/z 357.0307 1.31 6571.8214 6225.8858 6302.3776 6694.5773 6276.2131 6502.1083 1.31_381.0289m/z 381.0289 1.31 14472.4857 11913.5923 13309.5224 13382.4791 12897.4163 12701.3437 1.31_455.0037m/z 455.0037 1.31 1788.4050 1575.0422 1696.2447 1596.6310 1589.9752 1558.1691 1.31_486.9408m/z 486.9408 1.31 426.9134 356.2875 394.0140 362.1960 380.6917 384.1886 1.31_815.0722m/z 815.0722 1.31 414.0374 450.4134 423.2035 405.2522 408.1592 366.5489 1.32_279.9900m/z 279.9900 1.32 292.8759 261.3129 292.8378 217.7286 292.0870 241.7251 1.32_289.0667m/z 289.0667 1.32 1994.0974 1975.3599 1994.0735 1970.5496 1987.3045 2015.1733 1.32_341.9016m/z 341.9016 1.32 327.5771 145.2971 238.2691 133.5676 155.5549 167.7931 1.32_396.9979m/z 396.9979 1.32 2197.8316 1801.8197 2003.1641 1984.7448 1964.2207 1940.4977 1.32_422.0007m/z 422.0007 1.32 642.3858 506.8786 595.7755 520.5821 564.9813 516.2262 1.32_915.2918m/z 915.2918 1.32 322.0705 504.0260 425.6385 425.8199 404.8285 403.0265 1.33_127.0506m/z 127.0506 1.33 171.7141 157.9960 179.1715 164.3822 176.8668 165.3043 C5H10N2O3 Alanylglycine HMDB06899 MEDIUM 1.33_199.0708m/z 199.0708 1.33 167.3646 160.2705 166.3250 156.5442 193.4137 142.9521 1.33_232.9876m/z 232.9876 1.33 532.9757 459.1971 501.1561 431.6159 448.9089 429.0645 1.33_236.0576m/z 236.0576 1.33 205.3847 182.4056 185.0305 210.3576 182.3269 167.1988 1.33_286.9700m/z 286.9700 1.33 2367.2743 1880.8197 2094.2388 1844.3145 1897.9489 1974.7092 1.33_308.9555m/z 308.9555 1.33 574.7517 419.1965 462.7523 434.2653 448.4830 470.1228 1.33_367.1135m/z 367.1135 1.33 2420.6842 2220.8762 2349.1659 2540.3668 2322.2117 2224.7335 1.33_424.0487m/z 424.0487 1.33 7269.7614 7233.2983 7293.5274 7092.0869 7297.1123 7071.3836 1.33_427.0112m/z 427.0112 1.33 2154.0807 1705.0062 1833.8934 1774.2023 1776.8306 1729.2804 1.34_190.9646m/z 190.9646 1.34 215.9307 226.2743 239.6190 234.3305 242.2333 230.7147 1.34_296.9801m/z 296.9801 1.34 1266.3160 1022.4900 1184.9432 1123.7340 1173.9183 1120.2131 1.34_648.2329m/z 648.2329 1.34 427.1629 344.7938 361.5525 420.7344 385.8712 389.5740 1.34_770.2555m/z 770.2555 1.34 374.0286 448.4499 385.6371 486.2051 433.2152 431.3219 1.35_180.0326m/z 180.0326 1.35 1826.6746 1964.8215 1927.3853 1900.1723 1937.8246 1917.1032 C5H11NO4S Acamprosate 51041 MEDIUM 1.35_332.9541m/z 332.9541 1.35 1446.4256 1067.1143 1267.7281 1142.9822 1121.9516 1122.0992 1.35_700.1970m/z 700.1970 1.35 388.7212 374.4977 400.8748 379.3796 356.0745 356.4742 1.36_122.0244m/z 122.0244 1.36 348.1119 344.6847 358.0896 359.2370 340.9921 361.7234 1.36_183.0150m/z 183.0150 1.36 600.1548 526.3828 570.2026 526.2283 526.4466 562.9290 1.36_202.0710m/z 202.0710 1.36 1286.9462 1153.6413 1301.5990 1248.4156 1242.8714 1221.0557 1.36_322.0405m/z 322.0405 1.36 347.0038 318.7955 340.0017 300.4536 322.1515 301.2482 1.36_599.1912m/z 599.1912 1.36 698.9798 658.9835 656.3736 692.5023 651.5822 653.6348 1.37_135.0305m/z 135.0305 1.37 1294.2479 1041.6950 1193.7724 1155.7153 1126.9800 1132.9510 C5H4N4O Allopurinol Allopurinol 40279 MEDIUM 1.37_328.0998m/z 328.0998 1.37 130.1676 156.0758 129.3592 127.8587 165.6330 122.3718 1.37_350.0167m/z 350.0167 1.37 813.7964 778.2063 827.9946 738.8453 775.4482 775.5330 1.37_463.0480m/z 463.0480 1.37 825.7046 790.5037 787.9704 802.1390 803.2217 810.9358 1.37_92.0257m/z 92.0257 1.37 116.5810 103.8898 107.2525 109.0684 105.1893 113.9908 1.38_128.0351m/z 128.0351 1.38 5876.1019 5411.1038 5696.1950 5625.0351 5805.4497 5507.6243 C5H7NO3 Pyrrolidonecarboxylic acid Pyroglutamic acid HMDB00805 MEDIUM 1.38_138.0194m/z 138.0194 1.38 885.2363 863.6676 886.2552 881.5906 880.0119 868.7950 1.38_178.0470n 177.0383 1.38 1102.8325 1020.3897 1078.5188 998.1981 1038.0949 1027.1611 C6H10O6 Gluconolactone Gluconolactone HMDB00150 MEDIUM 1.38_183.9700m/z 183.9700 1.38 884.7848 686.3292 796.9245 737.8518 723.1615 716.5898 1.38_247.9898m/z 247.9898 1.38 1563.8166 1106.9349 1333.3865 1271.9362 1251.6656 1209.3829 1.38_256.0926m/z 256.0926 1.38 1122.3829 971.8797 1070.3077 1066.2851 962.5001 987.0956 1.38_279.0587m/z 279.0587 1.38 1140.8423 877.4513 1021.1254 1096.1041 1055.0142 973.1155 1.38_339.0314m/z 339.0314 1.38 2346.0858 2144.4312 2271.4263 2227.0562 2261.6218 2205.4456 1.38_341.0201m/z 341.0201 1.38 3882.7377 3179.0236 3594.1871 3541.2459 3465.0568 3380.5035 1.38_361.0150m/z 361.0150 1.38 525.6843 475.4838 493.9428 503.9888 516.1272 495.0556 1.38_372.9856m/z 372.9856 1.38 551.8149 511.9826 530.4333 513.6088 498.0325 511.4446 1.38_794.2537m/z 794.2537 1.38 558.3383 607.8596 608.1359 550.8142 594.7839 595.2212 1.38_94.0298m/z 94.0298 1.38 156.2279 141.3383 138.3982 157.4393 143.1560 148.8528 1.39_211.9870m/z 211.9870 1.39 1869.2295 1420.4817 1686.5823 1568.0154 1492.3256 1509.9728 1.39_212.0928m/z 212.0928 1.39 207.9050 196.3068 201.9396 210.3598 203.1882 190.9587 1.39_222.0429m/z 222.0429 1.39 698.7777 614.5326 665.5757 666.1634 631.5581 663.2597 1.39_267.0593m/z 267.0593 1.39 200.9131 185.2053 188.5016 200.1833 151.1615 192.2650 1.40_206.9727m/z 206.9727 1.40 690.7381 671.3595 687.9894 638.3745 659.9333 645.2163 1.40_227.0663m/z 227.0663 1.40 1174.1242 1105.6530 1164.4965 1110.4197 1121.6957 1102.9841 1.40_229.0320m/z 229.0320 1.40 752.5110 688.1358 724.8864 694.5543 682.6179 675.9810 1.40_243.0613m/z 243.0613 1.40 2287.1018 2156.1470 2217.3700 2128.8316 2177.1934 2189.0513 1.40_245.0765m/z 245.0765 1.40 537.2524 475.5936 542.7241 522.3404 498.5527 537.8314 1.40_293.0312m/z 293.0312 1.40 1546.3795 1410.7021 1474.3567 1375.1207 1414.9959 1401.5224 1.41_130.0504m/z 130.0504 1.41 1142.7491 1006.3599 1096.3204 1102.4253 1022.9667 1054.4433 C5H9NO3 N-Acetyl-L-alanine N-Acetyalanine HMDB00766 HIGH 1.41_173.0559m/z 173.0559 1.41 919.5795 766.3119 847.6053 826.3498 803.4939 783.2987 1.41_195.0388m/z 195.0388 1.41 3199.0139 2763.5097 3051.9432 2928.9495 2819.4698 2869.6722 1.41_204.9803m/z 204.9803 1.41 2120.1746 2144.6837 2153.6558 2105.8191 2038.7378 2112.3428 1.41_210.9999m/z 210.9999 1.41 205.5354 222.7819 225.9781 217.1230 201.4199 219.5672 C5H11O8P D-Ribose 5-phosphate Ribose-5-phosphate HIGH 1.41_271.0562m/z 271.0562 1.41 5824.5128 5579.5110 5743.2622 5619.8365 5725.8019 5628.2303 1.41_308.0969m/z 308.0969 1.41 494.5736 463.2063 470.0294 459.6929 462.4716 466.7978 1.41_311.0489m/z 311.0489 1.41 618.0101 594.3349 609.2479 609.5862 565.2072 601.6113 1.41_323.0375m/z 323.0375 1.41 2171.0587 2147.5719 2111.1599 2130.4060 2122.7211 2117.2785 1.42_133.0503m/z 133.0503 1.42 2271.1859 1883.3659 2078.9934 2034.9266 2023.4063 1991.8830 C5H10O4 Deoxyribose Deoxyribose HMDB03224 MEDIUM 1.42_151.0286m/z 151.0286 1.42 1789.7079 1808.3146 1783.3269 1724.3297 1691.7135 1772.1027 1.42_253.0015m/z 253.0015 1.42 1130.3242 1004.0730 1101.7288 971.3087 1029.8571 988.2440 1.42_314.9926m/z 314.9926 1.42 402.7420 303.3130 336.7009 272.5833 325.9478 316.9541 1.42_414.1123m/z 414.1123 1.42 655.6030 685.3492 689.2361 635.0878 637.1507 628.8786 1.43_156.0289m/z 156.0289 1.43 106.6009 73.7520 93.0170 94.6495 86.0989 79.0471 C6H9NO5 N-Acetyl-L-aspartic acid N-Acetylaspartic acid HMDB00812 MEDIUM 1.43_186.0761m/z 186.0761 1.43 132.5677 141.4921 153.3586 139.8681 136.8536 139.8198 1.43_262.9919m/z 262.9919 1.43 429.5302 367.5863 445.4980 391.3710 394.4019 405.7938 1.43_826.2777m/z 826.2777 1.43 1032.3482 1248.2042 1107.8329 1134.0378 1071.8569 1100.9595 1.44_204.0864m/z 204.0864 1.44 915.7413 829.0382 900.4562 821.1457 844.2624 843.3442 1.44_257.9921m/z 257.9921 1.44 2456.6281 1982.8591 2252.9504 2140.2543 2107.1669 2111.6801 1.44_355.0323m/z 355.0323 1.44 995.1308 868.4346 926.9527 914.5022 909.7309 875.8681 1.44_826.7783m/z 826.7783 1.44 326.6126 396.9984 377.8360 413.7505 353.3145 394.6898 1.44_829.2806m/z 829.2806 1.44 845.1246 1069.0641 965.3322 988.6749 958.2978 940.2052 1.45_148.0621m/z 148.0621 1.45 581.2175 543.0847 571.0007 482.2692 574.0601 515.3581 C6H7N5 7-Methyladenine HMDB11614 HIGH 1.45_241.9774m/z 241.9774 1.45 164.2213 188.8508 183.8155 184.9107 177.5031 190.5994 1.45_280.1040m/z 280.1040 1.45 177.8987 156.4099 160.2220 192.3426 165.2256 173.6525 1.45_326.1091m/z 326.1091 1.45 473.7813 453.5597 477.5376 468.8307 444.7638 461.0915 1.46_108.0452m/z 108.0452 1.46 225.3140 206.7820 209.5780 213.3831 204.5860 192.7767 C6H7NO 4-Aminophenol 4-Aminophenol HMDB01169 123-30-8 MEDIUM 1.46_188.0013m/z 188.0013 1.46 2576.8569 2621.3553 2539.8610 2435.3507 2505.9065 2451.6505 1.46_409.1460m/z 409.1460 1.46 248.2865 200.9646 216.3919 184.7024 199.8726 216.3211 1.47_268.9964m/z 268.9964 1.47 3895.5840 3856.9661 3760.0091 3683.9651 3715.8175 3718.2737 1.48_249.0065m/z 249.0065 1.48 5535.7068 5479.9549 5296.3500 5174.0491 5393.4574 5301.2193 1.48_308.9294m/z 308.9294 1.48 278.7208 218.2353 240.0551 234.8045 222.7929 231.7979 1.49_116.0351m/z 116.0351 1.49 888.2739 881.6545 853.3418 881.1183 916.8255 890.2788 1.49_129.0188m/z 129.0188 1.49 3735.8441 3787.1613 3577.1358 3619.9986 3642.3699 3674.6210 C5H6O4 Mesaconic acid HMDB00749 HIGH 1.49_164.0571m/z 164.0571 1.49 1784.6044 1804.1758 1733.4310 1694.0364 1693.3274 1717.2875 C6H7N5O 7-Methylguanine 7-Methylguanine HMDB00897 MEDIUM 1.49_210.0428m/z 210.0428 1.49 1399.2056 1402.2607 1331.9873 1291.0658 1354.2502 1326.5398 1.49_85.0301m/z 85.0301 1.49 2024.0587 2024.9843 1947.9522 1954.5249 1992.5026 1970.1489 C4H8O3 Alpha-Hydroxyisobutyric acid 2-hydroxyisobutyric acid HMDB00729 MEDIUM 1.50_137.0349m/z 137.0349 1.50 128.7410 131.6073 142.4100 147.4259 124.9469 132.8860 C6H6N2O2 Nicotinamide N-oxide Nicotinamide N-oxide HMDB02730 MEDIUM 1.50_160.0610m/z 160.0610 1.50 2357.9322 2237.3254 2223.8370 2337.7297 2238.0658 2257.4446 C6H11NO4 Aminoadipic acid Aminoadipic acid HMDB00510 HIGH 1.50_372.0398m/z 372.0398 1.50 1424.2045 1335.2651 1325.6092 1386.2790 1347.6452 1333.5641 1.50_74.0256m/z 74.0256 1.50 213.4030 179.6331 195.2196 192.9924 193.4004 187.9784 1.52_281.1243m/z 281.1243 1.52 262.6183 271.9575 260.4064 277.0121 272.9865 248.9450 1.52_290.0181m/z 290.0181 1.52 460.7324 345.7287 364.3167 376.6584 376.7427 362.6627 1.52_825.2861m/z 825.2861 1.52 259.2830 317.0792 259.9844 336.9552 268.0244 272.1307 1.52_877.2500m/z 877.2500 1.52 256.5769 302.4567 264.7610 275.8995 275.9583 257.8371 1.53_181.0358m/z 181.0358 1.53 272.2281 391.9911 336.9138 343.4020 316.8436 364.7117 C6H6N4O3 1-Methyluric acid 1-Methyluric acid HMDB03099 MEDIUM 1.53_204.9802m/z 204.9802 1.53 2613.9014 2650.0381 2607.0111 2611.6718 2627.5284 2639.5634 1.53_212.0644m/z 212.0644 1.53 483.3441 460.5483 478.9530 481.5888 473.3105 462.8297 1.53_280.0134m/z 280.0134 1.53 2490.6746 2024.8345 2218.5277 2162.5389 2138.7572 2153.0546 1.53_344.1092m/z 344.1092 1.53 3724.6871 3801.8218 3709.2369 4148.7156 3848.9578 3808.8199 C17H19N3O3S Omeprazole Omeprazole 7772 MEDIUM 1.54_711.2127m/z 711.2127 1.54 190.7365 207.5626 202.4815 209.1214 201.6588 239.2808 1.55_231.0974m/z 231.0974 1.55 327.8125 307.9831 315.5608 356.2289 320.3757 337.1462 1.55_233.0104m/z 233.0104 1.55 972.5396 935.3905 942.9169 955.9512 915.4967 904.6339 1.57_133.0503m/z 133.0503 1.57 1676.8403 1520.7174 1596.6192 1655.4770 1613.5963 1608.0164 C5H12O5 D-Arabitol Arabitol HMDB00568 MEDIUM 1.57_146.9603m/z 146.9603 1.57 882.3068 602.1355 718.0920 708.9507 693.3264 672.4914 1.57_161.0462m/z 161.0462 1.57 356.5508 337.6700 345.6183 361.8442 335.7083 335.6789 C7H8N4O2 Theophylline Theophylline 28177 MEDIUM 1.57_201.0270m/z 201.0270 1.57 350.8415 439.3875 366.9473 311.5498 371.4551 337.1753 1.57_213.9845m/z 213.9845 1.57 508.5585 424.2712 447.1977 455.5290 446.8176 426.5971 C9H9Cl2NO2 "2,3-Dichlorobenzyl methylcarbamate" HIGH 1.57_253.0025m/z 253.0025 1.57 458.9794 360.4366 400.3117 419.1047 399.6025 419.2704 1.57_263.0071m/z 263.0071 1.57 673.3291 570.3431 610.2508 630.9164 604.0363 636.6373 1.57_350.1080m/z 350.1080 1.57 1188.2661 1280.6235 1164.9107 1276.6298 1247.1070 1280.4780 1.58_200.0556m/z 200.0556 1.58 660.4280 693.4445 632.5024 644.1187 649.3569 668.6112 1.58_221.0043m/z 221.0043 1.58 678.4387 672.2853 664.3432 679.4839 644.0007 655.5718 1.58_317.0498m/z 317.0498 1.58 5357.9662 5255.5444 5107.1696 5288.0759 5143.7683 5232.7086 1.58_409.1340m/z 409.1340 1.58 830.3247 879.8662 779.8009 790.4170 867.6287 907.6667 1.58_829.2822m/z 829.2822 1.58 633.0124 665.7859 599.5296 676.6608 601.7436 622.2011 1.59_217.0296m/z 217.0296 1.59 205.2571 225.0122 217.6518 235.9202 197.7382 236.0624 1.59_300.0822m/z 300.0822 1.59 1611.8008 1574.1046 1525.3615 1463.6440 1610.5375 1539.7803 C11H17N3O8 Tetrodotoxin 9506 MEDIUM 1.60_172.0587m/z 172.0587 1.60 372.4676 403.0411 387.6147 392.9971 393.6377 385.7095 1.60_205.0346m/z 205.0346 1.60 1592.1791 2039.1603 1779.5065 1745.2075 1912.7383 1770.2204 C8H14O2S2 (R)-lipoic acid Lipoic acid 16494 MEDIUM 1.60_313.1121m/z 313.1121 1.60 620.1970 655.4460 621.6183 614.6519 625.9483 579.7052 1.60_331.0171m/z 331.0171 1.60 559.7700 538.6945 519.5887 532.3398 532.0434 528.7217 1.60_361.0182m/z 361.0182 1.60 2384.6511 2224.9034 2180.5970 2246.1609 2165.9927 2267.4426 1.61_200.9711m/z 200.9711 1.61 1946.0822 1597.4288 1719.8911 1792.6234 1574.8892 1586.9294 1.61_246.0435m/z 246.0435 1.61 281.0541 313.1009 265.2776 295.0680 285.7341 289.5475 1.61_249.0542m/z 249.0542 1.61 935.7889 963.9792 985.0175 965.3017 982.4876 963.0517 C8H14N2O5S Gamma-Glutamylcysteine gamma-Glutamyl cysteine HMDB01049 HIGH 1.61_251.0762m/z 251.0762 1.61 1184.9108 1211.7005 1116.6882 1140.9662 1154.8413 1191.6063 1.61_255.9866n 236.9688 1.61 1346.6029 1103.6666 1220.1441 1168.8762 1095.6892 1101.2343 1.61_278.0871m/z 278.0871 1.61 1817.8867 2025.6141 1806.8569 1784.7074 1965.4416 1890.6031 1.62_108.0201m/z 108.0201 1.62 369.6204 365.5546 370.4971 357.1420 359.5382 384.5117 1.62_151.0259m/z 151.0259 1.62 7315.3340 7519.8871 7339.3649 7224.5363 7155.2804 7640.7713 C5H4N4O2 Oxypurinol Oxypurinol HMDB00786 MEDIUM 1.62_267.8999m/z 267.8999 1.62 159.7406 94.9543 140.1173 89.5044 113.3913 100.5269 1.62_294.9746m/z 294.9746 1.62 1185.3017 994.6711 1068.3702 1158.1537 1074.0297 1063.2365 1.63_100.0405m/z 100.0405 1.63 328.8059 281.4307 321.3630 311.6893 313.8512 301.9954 C4H9NO3 L-Homoserine Homoserine HMDB00719 HIGH 1.63_117.0188m/z 117.0188 1.63 2702.0190 2422.4678 2512.5887 2664.0730 2616.9759 2598.5075 C4H6O4 Succinic acid Succinic acid HMDB00254 HIGH 1.63_127.0508m/z 127.0508 1.63 236.1003 216.9829 217.1450 233.2958 225.8924 230.0498 C5H10N2O3 L-Glutamine Glutamine 18050 HIGH 1.63_171.0406m/z 171.0406 1.63 861.7503 822.0203 830.9161 835.2741 875.9951 834.6781 1.63_257.0268m/z 257.0268 1.63 1649.2516 1416.9568 1565.9791 1643.6864 1529.8804 1542.0253 1.63_279.0081m/z 279.0081 1.63 483.8369 385.4474 412.3324 455.9776 392.5507 387.9189 1.63_287.9567m/z 287.9567 1.63 744.6392 569.7068 641.7239 687.5770 660.9757 652.8220 1.63_292.0104n 272.9925 1.63 1452.6854 1250.1786 1395.3827 1407.4298 1353.1248 1336.5988 1.63_311.0480m/z 311.0480 1.63 1479.9875 1250.4945 1341.6056 1385.4031 1337.6409 1302.8217 1.63_73.0305m/z 73.0305 1.63 377.0986 364.2749 368.8703 386.3105 395.5421 377.7476 1.64_102.0561m/z 102.0561 1.64 210.8456 183.9307 192.3862 201.9508 191.3036 203.4867 C4H9NO2 3-Aminoisobutanoic acid 3-amino-isobutanoic acid HMDB03911 HIGH 1.64_144.0660m/z 144.0660 1.64 524.3769 538.7751 501.2311 502.6878 525.3230 540.0193 C6H13NO4 Bicine HMDB11727 HIGH 1.64_162.9699m/z 162.9699 1.64 156.8552 149.2608 160.7651 187.8856 156.6393 170.4467 1.64_188.0555m/z 188.0555 1.64 5514.2723 5617.9226 5302.9903 5313.4134 5581.5517 5509.7749 C7H11NO5 N-Acetylglutamic acid N-acetylglutamic acid HMDB01138 HIGH 1.64_190.9647m/z 190.9647 1.64 5500.0105 5410.9613 5438.7786 5415.7327 5396.8561 5550.9578 1.64_285.0610m/z 285.0610 1.64 9304.9168 9143.3234 8950.2921 9242.3236 9167.3141 9172.2301 1.64_308.0076m/z 308.0076 1.64 1455.5170 1285.1284 1336.5527 1216.6531 1302.5338 1225.3691 1.64_328.0624m/z 328.0624 1.64 1446.2686 1253.9627 1297.0440 1364.9256 1329.3999 1341.3773 1.64_467.0899m/z 467.0899 1.64 3491.7587 4523.4306 3699.8778 3938.0564 4272.2642 4119.8185 1.64_659.0671m/z 659.0671 1.64 516.8616 555.2857 540.8056 545.7404 561.0381 564.3599 1.64_83.0141m/z 83.0141 1.64 110.2702 106.0600 111.0268 123.9421 114.5586 117.2336 1.64_99.0088m/z 99.0088 1.64 244.2204 233.1182 226.2015 230.9539 237.8187 214.7559 C4H6O4 Succinic acid Succinic acid HMDB00254 MEDIUM 1.65_131.0821m/z 131.0821 1.65 587.5647 587.4868 583.8475 562.6752 587.3780 573.2129 C5H12N2O2 L-Ornithine monochlorohydrate/ornithine HMDB32455 MEDIUM 1.65_276.1181n 275.0732 1.65 1015.0585 1063.4062 1033.2666 1109.2309 1041.1893 1094.8350 1.65_356.1061m/z 356.1061 1.65 779.7445 708.0769 721.2397 772.6363 743.2933 756.2293 1.66_173.0916m/z 173.0916 1.66 4180.6733 3931.7051 4005.0373 4048.3942 4135.6617 4007.6275 1.66_216.0984m/z 216.0984 1.66 4455.1855 4325.9212 4295.4939 4333.6680 4444.3042 4443.0444 1.67_199.0711m/z 199.0711 1.67 179.9647 146.9394 149.7326 188.2738 158.8564 159.3129 1.68_115.0397m/z 115.0397 1.68 185.0390 185.9582 188.0720 194.4067 182.6761 199.0773 C5H8O3 2-Oxovaleric acid HMDB01865 HIGH 1.68_141.0187m/z 141.0187 1.68 393.2740 378.7144 349.8673 345.4397 365.2021 332.6441 C6H6O4 Kojic acid 34805 HIGH 1.68_143.0345m/z 143.0345 1.68 419.8590 389.3508 386.0479 414.3321 395.8937 412.4678 C6H10O5 Levoglucosan Glucosan HMDB00640 HIGH 1.68_147.0291m/z 147.0291 1.68 6442.2641 6562.0354 6291.5509 6474.4288 6557.5665 6528.2935 C5H8O5 L-2-Hydroxyglutaric acid 2-hydroxyglutaric acid 32797 MEDIUM 1.68_202.0477m/z 202.0477 1.68 235.9410 169.9202 187.7242 208.9703 194.5110 202.1521 1.68_222.9912m/z 222.9912 1.68 54576.5285 56100.2349 53630.0463 53456.7491 55032.0222 54442.4422 1.68_223.1145m/z 223.1145 1.68 796.8642 955.1431 626.9888 610.0254 720.6548 721.6827 1.68_262.0910m/z 262.0910 1.68 302.1073 290.9254 266.9729 296.4531 350.7620 309.2762 1.68_342.9429m/z 342.9429 1.68 1335.9995 1030.1186 1139.9959 1100.2687 1083.5403 1037.3788 1.68_358.1227m/z 358.1227 1.68 1020.3457 930.6346 938.5431 945.3257 970.5604 945.8275 1.68_462.0732m/z 462.0732 1.68 1523.5666 1403.3738 1451.6371 1366.6995 1420.7555 1387.7917 1.68_468.9718m/z 468.9718 1.68 1599.2505 1631.0337 1560.5035 1636.7941 1616.3993 1619.6399 1.68_502.1629m/z 502.1629 1.68 327.9558 361.2212 260.3196 255.1405 310.5152 311.3771 1.68_606.0874m/z 606.0874 1.68 673.4965 800.8535 694.4636 760.1816 702.9285 753.2124 1.68_79.9579m/z 79.9579 1.68 133.9464 139.7186 126.9531 121.3377 129.7552 128.3855 1.68_80.9655m/z 80.9655 1.68 384.8359 380.4182 361.2586 384.7657 360.3978 379.6507 1.69_115.0038m/z 115.0038 1.69 91.8107 102.3427 96.5834 96.4005 102.0036 96.9484 C4H4O4 Fumaric acid Fumaric acid HMDB00134 MEDIUM 1.69_119.0498m/z 119.0498 1.69 143.4480 122.2782 150.9042 138.3855 107.8362 138.2265 C8H10O2 2-Phenoxyethanol 64275 MEDIUM 1.69_157.0137m/z 157.0137 1.69 915.3998 835.2255 900.7289 867.4185 840.2716 846.6498 C6H8O6 "D-Glucurono-6,3-lactone" Glucuronolactone HMDB06355 HIGH 1.69_163.0393m/z 163.0393 1.69 569.3041 541.9930 535.6312 554.0796 537.4685 552.0151 1.69_180.0663m/z 180.0663 1.69 4343.6086 3471.7544 3991.4909 3942.0296 3889.3299 3818.2564 C9H11NO3 o-Tyrosine HMDB06050 HIGH 1.69_248.0531m/z 248.0531 1.69 409.7039 250.3026 358.1142 340.0991 334.0763 331.4175 1.69_300.0252m/z 300.0252 1.69 722.4409 519.4114 608.3374 585.8050 597.2856 558.1989 1.69_424.0479m/z 424.0479 1.69 9736.4965 10126.9808 9626.4902 9784.1844 9807.4471 9828.1584 1.69_426.0489m/z 426.0489 1.69 2569.2525 2357.1112 2409.2574 2304.1375 2492.6936 2384.5473 1.70_228.0976m/z 228.0976 1.70 192.8363 162.3490 173.8840 185.6906 155.5870 189.0616 1.70_264.0152m/z 264.0152 1.70 177.3268 131.3702 155.3822 152.9680 167.6134 155.8222 1.70_287.0413m/z 287.0413 1.70 980.4565 979.0324 960.5640 1031.7414 969.8388 957.6237 1.70_316.1135m/z 316.1135 1.70 647.9915 640.6480 659.6190 627.4552 705.1328 701.5911 1.70_378.0929m/z 378.0929 1.70 312.3107 274.8853 271.9573 254.0429 283.0367 263.6339 1.71_108.0450m/z 108.0450 1.71 175.7087 145.0960 151.9661 140.5640 137.6742 134.0614 C6H7NO 4-Aminophenol 4-Aminophenol HMDB01169 MEDIUM 1.71_231.0976m/z 231.0976 1.71 543.3432 495.7546 510.1643 521.7361 500.7468 510.2823 1.72_137.0349m/z 137.0349 1.72 96.4287 83.5943 82.5059 78.0112 93.3946 76.3853 C6H6N2O2 Nicotinamide N-oxide Nicotinamide N-oxide HMDB02730 HIGH 1.72_216.0368m/z 216.0368 1.72 303.5020 362.3721 311.3916 290.6761 326.2861 315.9558 1.72_321.0691n 302.0513 1.72 14107.4155 18063.9041 15316.4063 15844.1136 17631.8003 16670.0145 1.72_342.0434m/z 342.0434 1.72 8253.7199 7683.6579 7902.2264 7939.6584 7999.4185 7974.0202 1.72_372.9734m/z 372.9734 1.72 759.7374 656.3045 710.0653 650.5321 685.3688 709.0181 1.72_427.1436m/z 427.1436 1.72 538.1038 488.2558 529.2006 465.6957 511.1299 543.1566 1.72_663.1104m/z 663.1104 1.72 944.9486 1326.0070 1023.7916 1227.2571 1214.1426 1152.5475 1.73_198.0401m/z 198.0401 1.73 150.6472 138.4282 134.6483 146.1317 118.9469 145.2904 1.73_461.9961m/z 461.9961 1.73 1747.2196 1403.0684 1496.1348 1680.2993 1474.2890 1514.6206 1.73_516.0521m/z 516.0521 1.73 4435.3736 4362.8280 4198.7347 4298.6533 4303.6482 4248.4521 1.74_212.9723m/z 212.9723 1.74 466.4846 399.5148 412.5342 405.5532 368.9618 377.3172 1.74_248.9686m/z 248.9686 1.74 811.1670 700.0494 727.0363 653.6324 681.0361 667.6564 1.74_256.9611m/z 256.9611 1.74 487.3041 315.0607 390.0707 421.7608 354.8222 378.8160 1.74_292.9596m/z 292.9596 1.74 318.2105 285.6233 290.0324 256.3206 292.5760 278.6966 1.74_406.9642m/z 406.9642 1.74 1019.1051 816.3086 939.9287 935.4466 931.7291 926.5178 1.74_558.9910m/z 558.9910 1.74 550.7279 584.0835 544.9694 564.4070 620.6074 571.3328 1.75_308.9286m/z 308.9286 1.75 731.2959 599.2832 644.5644 599.6284 592.6429 602.0488 1.75_314.9433m/z 314.9433 1.75 410.6519 283.9878 366.0115 328.1482 321.1888 332.5540 1.76_159.0653m/z 159.0653 1.76 972.6142 908.7153 932.2578 921.8201 904.2825 903.1061 1.76_229.1291m/z 229.1291 1.76 506.2843 540.2543 496.5777 544.9493 507.3314 498.0366 1.76_245.0765m/z 245.0765 1.76 678.6366 659.8123 635.0674 652.5774 698.3648 639.9855 1.76_510.0518m/z 510.0518 1.76 711.5691 659.4026 673.8724 719.5830 680.1211 677.0504 1.77_109.0292m/z 109.0292 1.77 699.7699 637.5343 659.4429 738.5710 660.7934 664.4068 1.77_188.9859m/z 188.9859 1.77 14435.5490 14298.6718 13831.0065 13841.7492 13756.8771 14156.2076 1.77_422.0677m/z 422.0677 1.77 2284.3573 2296.7202 2204.7026 2244.8707 2470.6593 2055.3518 1.77_467.0900m/z 467.0900 1.77 4050.9595 3926.2861 3960.0953 3839.9060 3670.1241 3801.2375 1.77_657.0162m/z 657.0162 1.77 2854.7152 2979.1608 2758.4257 2735.3846 2772.9370 2761.4860 1.80_129.0186m/z 129.0186 1.80 6989.4821 6639.2214 6672.4137 6695.1055 6681.2167 6735.1062 C5H6O4 Mesaconic acid HMDB00749 HIGH 1.80_152.0707m/z 152.0707 1.80 219.4252 218.6953 217.1589 232.9581 192.8451 215.5715 C8H11NO2 Dopamine Dopamine HMDB00073 MEDIUM 1.80_258.0609m/z 258.0609 1.80 1888.0939 1992.3301 1830.5131 1859.6449 1912.7157 1903.7101 1.80_272.9932m/z 272.9932 1.80 210.6157 191.0597 188.2156 152.2360 186.4176 174.5989 1.80_308.9890m/z 308.9890 1.80 426.9375 389.7215 409.0531 414.4697 402.6636 407.1424 1.80_365.0662m/z 365.0662 1.80 676.6628 644.5831 665.4765 720.0385 618.2825 650.8756 1.80_417.0617m/z 417.0617 1.80 314.9789 306.8265 342.7938 364.2564 350.9229 387.3977 1.81_153.0297m/z 153.0297 1.81 524.8695 512.0280 492.8943 505.3700 510.4536 468.5790 1.81_189.0396m/z 189.0396 1.81 14902.1723 14206.0237 14353.3658 14822.5041 14599.3672 14649.0771 1.81_222.0731n 221.0658 1.81 33164.1265 33289.2923 32673.3285 33662.6169 33318.2594 33193.1554 1.81_233.1030m/z 233.1030 1.81 226.3787 257.0271 253.6808 255.6625 263.0309 256.3881 1.81_289.0523m/z 289.0523 1.81 1982.5444 1788.7315 1874.5278 1927.8153 1883.8839 1840.2809 1.81_296.9908m/z 296.9908 1.81 155.0046 107.1871 122.1878 107.2114 132.3458 127.8880 1.81_305.0208m/z 305.0208 1.81 517.4547 481.5158 471.9292 544.7564 530.0862 528.4629 1.81_320.9906m/z 320.9906 1.81 369.4445 276.3071 284.5109 290.2451 275.1501 291.4827 1.81_323.9881m/z 323.9881 1.81 415.9329 377.8040 381.2074 362.7063 368.4716 340.6536 1.81_351.0234m/z 351.0234 1.81 904.0865 724.7008 790.4300 789.9018 803.3972 771.7458 1.81_383.1179m/z 383.1179 1.81 2030.4343 1959.5655 1938.1771 1918.5020 2033.3591 1935.7823 C14H20N6O5S S-Adenosylhomocysteine S-Adenosylhomocysteine 16680 MEDIUM 1.81_418.1818m/z 418.1818 1.81 446.8938 485.0290 448.2395 433.4568 472.0848 434.9836 1.81_99.0087m/z 99.0087 1.81 140.8045 107.3823 124.0788 142.5768 125.2209 127.5067 C4H6O4 Succinic acid Succinic acid HMDB00254 MEDIUM 1.82_335.0592m/z 335.0592 1.82 560.3539 602.7713 531.7814 538.2200 596.2367 560.4273 1.83_176.9854m/z 176.9854 1.83 266.3746 218.0563 230.7927 211.0601 205.1239 227.2839 1.83_228.0274m/z 228.0274 1.83 386.5432 362.2509 357.4214 404.7802 389.0660 370.5302 1.84_379.9721m/z 379.9721 1.84 2143.3367 1936.2594 1995.1793 1789.2234 1905.1638 1860.4376 1.84_488.1693m/z 488.1693 1.84 534.7631 669.3097 570.6815 659.2107 660.3621 588.0243 1.84_526.0579m/z 526.0579 1.84 1477.2444 1423.9662 1391.8848 1502.8001 1458.5456 1374.2757 1.85_180.0638m/z 180.0638 1.85 3298.0087 3385.0136 3228.4133 3195.9246 3079.8790 3292.0935 1.85_238.0352m/z 238.0352 1.85 334.5297 320.6969 317.3344 331.2525 317.0255 318.3725 1.85_282.0048m/z 282.0048 1.85 18007.1198 16526.2802 17231.0021 17542.3420 16312.7666 16485.2265 1.85_343.9750m/z 343.9750 1.85 3555.8113 3083.6937 3373.3941 3447.0355 3261.5522 3132.0793 1.85_359.9471m/z 359.9471 1.85 490.7882 419.0721 487.7302 481.3283 448.7746 477.5117 1.85_395.9396m/z 395.9396 1.85 1598.9816 1351.6556 1481.5806 1312.0577 1411.8594 1331.9727 1.85_543.0351m/z 543.0351 1.85 8372.2177 9227.7519 8763.3839 8871.1514 8835.6371 8821.7699 1.85_559.0016m/z 559.0016 1.85 3091.8765 3111.2721 3142.2226 3204.4941 3142.9742 3104.6205 1.85_663.0052m/z 663.0052 1.85 1699.8794 1656.1851 1591.5064 1687.3465 1590.8998 1651.4182 1.85_749.1989m/z 749.1989 1.85 951.9897 1429.3939 1084.9244 1189.9344 1175.4378 1198.6391 1.85_782.0832m/z 782.0832 1.85 3491.0971 4636.3612 3916.8028 4022.0751 4099.9372 4212.2828 1.85_804.0655m/z 804.0655 1.85 1405.9886 1740.6818 1499.2708 1609.5822 1543.3515 1477.4315 1.86_119.0496m/z 119.0496 1.86 1029.0684 1091.3410 1023.2067 1025.1336 998.0223 1006.6673 C8H10O2 2-Phenoxyethanol 64275 MEDIUM 1.86_124.0138m/z 124.0138 1.86 213.4873 266.8245 238.9559 234.1790 255.4625 258.0284 1.86_135.0445m/z 135.0445 1.86 201.6635 191.0602 225.9579 208.8346 207.3099 214.4714 C8H8O2 Phenylacetic acid Phenylacetic acid 30745 MEDIUM 1.86_139.0389m/z 139.0389 1.86 115.0015 131.3671 119.0800 141.1243 129.8327 128.4766 C7H10O4 Succinylacetone Succinylacetone MEDIUM 1.86_148.9726m/z 148.9726 1.86 263.3020 266.4276 250.1473 268.4543 266.3072 247.5862 1.86_163.0390m/z 163.0390 1.86 333.8710 344.5488 338.7408 299.7484 295.8730 306.0144 C9H10O4 3-(3-Hydroxyphenyl)-3-hydroxypropanoic acid 3-(3-hydroxyphenyl)-3-hydroxypropanoic acid MEDIUM 1.86_199.0064m/z 199.0064 1.86 4211.2735 4172.3400 4150.9296 4081.3869 3884.8470 3934.4251 1.86_218.9958m/z 218.9958 1.86 2420.1180 2605.0393 2425.0755 2429.7839 2487.4469 2453.7885 1.86_260.0227m/z 260.0227 1.86 172317.1333 179345.4242 172570.2442 174234.9200 176335.2430 176266.3428 1.86_260.1559m/z 260.1559 1.86 2824.7633 3250.1121 2594.8193 2527.6235 2749.1815 2957.5710 1.86_320.9348m/z 320.9348 1.86 1296.0803 1262.4288 1227.0318 1259.5589 1209.5442 1146.3976 1.86_339.9793m/z 339.9793 1.86 1109.1737 1227.4890 1147.4662 1173.8682 1168.4861 1195.7555 1.86_384.1463m/z 384.1463 1.86 188.9429 227.2974 207.5327 241.2108 200.4305 184.4270 1.86_521.0531m/z 521.0531 1.86 8932.9505 10587.5440 9489.0643 9495.5728 9604.2910 9838.0809 1.86_564.1121m/z 564.1121 1.86 827.0029 1306.5048 931.8875 1135.2889 1163.0055 1129.1256 1.86_641.0221m/z 641.0221 1.86 1864.1716 1910.7968 1882.2370 1968.7213 1891.7381 1832.2271 1.87_108.0452m/z 108.0452 1.87 261.7142 267.7474 262.3370 292.1699 260.2261 257.9317 C6H7NO 4-Aminophenol 4-Aminophenol HMDB01169 HIGH 1.87_123.0085m/z 123.0085 1.87 97.6365 95.4721 89.8894 106.2359 93.2890 87.1919 C6H6O4 Kojic acid 34805 MEDIUM 1.87_169.0137m/z 169.0137 1.87 275.5761 317.8812 285.4627 271.7779 288.7539 300.6303 1.87_182.0446m/z 182.0446 1.87 159.3202 194.9417 172.5329 188.9170 191.3801 189.2360 1.87_267.9589m/z 267.9589 1.87 115.5719 99.1397 96.7285 115.0006 107.4318 85.3586 1.87_321.0689n 302.0511 1.87 15359.2993 14446.1711 14695.8016 14402.7088 14211.3682 14463.3408 1.87_418.0283m/z 418.0283 1.87 1982.9533 1777.2218 1820.7385 1549.3301 1688.5010 1719.2393 1.87_509.0696m/z 509.0696 1.87 446.0032 464.5154 456.8625 463.0067 420.4839 483.2314 1.87_581.0916m/z 581.0916 1.87 5028.1630 5390.2453 5162.0721 4863.3972 4978.6411 5228.0294 1.87_603.0689m/z 603.0689 1.87 5056.0236 5379.7053 5103.0520 5337.1147 5190.5035 5224.2848 1.87_710.0548m/z 710.0548 1.87 957.1938 1122.2748 920.5063 1015.9333 1028.6442 1048.8793 1.87_820.0327m/z 820.0327 1.87 805.2639 931.2562 846.1737 944.9821 868.0820 861.6138 1.87_842.1059m/z 842.1059 1.87 1265.6618 1403.5857 1224.6308 1263.5304 1292.2618 1340.1443 1.87_864.0951m/z 864.0951 1.87 778.6830 821.2292 776.7516 812.7946 777.0440 779.5115 1.87_880.0531m/z 880.0531 1.87 836.1593 930.0769 814.0943 880.9490 794.4182 847.5321 1.87_924.0343m/z 924.0343 1.87 551.9503 544.1278 544.2048 467.9013 465.1849 496.5356 1.87_962.0598m/z 962.0598 1.87 459.2260 484.0121 433.7376 474.7593 406.5889 441.6560 1.87_984.0622m/z 984.0622 1.87 342.2315 361.3918 279.7799 331.8420 338.3308 255.9147 1.88_173.0810m/z 173.0810 1.88 334.8642 324.6834 329.4580 325.7818 329.8332 323.7680 C8H14O4 Dimethyl adipate MEDIUM 1.88_202.9646m/z 202.9646 1.88 94.7077 87.6044 93.4082 107.9387 100.9422 112.5943 1.88_242.9961m/z 242.9961 1.88 353.6393 285.4085 312.3849 348.7196 299.5868 309.7436 1.88_357.9918m/z 357.9918 1.88 784.4628 720.6538 720.3205 696.2999 689.1151 715.0114 1.88_586.1010m/z 586.1010 1.88 816.9088 884.7949 828.8045 830.8505 862.7663 789.1673 1.88_918.0176m/z 918.0176 1.88 448.1271 440.2095 420.2813 369.9311 371.5067 421.4539 1.90_161.0449m/z 161.0449 1.90 180.1430 163.6904 179.8435 175.4154 175.5165 171.9898 C6H12O6 D-(-)-Fructose Fructose MEDIUM 1.90_233.0175m/z 233.0175 1.90 372.0359 343.8391 358.6542 350.4822 338.6247 354.1342 1.90_248.9691m/z 248.9691 1.90 519.0457 462.9987 480.3569 429.7333 436.5917 451.7563 1.90_399.9407m/z 399.9407 1.90 389.8152 302.5219 350.1383 314.6378 331.5695 351.7223 1.90_417.0628m/z 417.0628 1.90 452.2571 349.1942 422.3521 450.9503 398.2993 401.5394 1.90_465.1209m/z 465.1209 1.90 531.3699 412.6910 406.2746 474.2280 423.1672 403.0969 1.90_493.0569m/z 493.0569 1.90 341.7786 371.1608 378.4824 414.0922 392.4575 423.6908 1.90_580.9818m/z 580.9818 1.90 967.4940 1039.2297 1103.6678 1131.1248 1129.9243 993.5121 1.90_680.1110m/z 680.1110 1.90 560.7902 635.3397 576.2911 556.1721 597.5063 640.8529 1.90_976.0707m/z 976.0707 1.90 266.5744 372.7172 329.3670 411.6254 317.8495 377.4996 1.91_314.9480m/z 314.9480 1.91 447.2616 295.3480 368.5149 356.4005 317.4079 323.3825 1.91_737.0271m/z 737.0271 1.91 450.2427 536.0005 508.3171 523.2041 489.3573 526.3169 1.91_75.0096m/z 75.0096 1.91 367.6324 353.0876 367.0533 365.6294 383.8331 374.8816 1.91_79.9579m/z 79.9579 1.91 532.1883 524.9465 517.4986 536.1337 500.6112 524.6403 1.91_836.0094m/z 836.0094 1.91 496.4831 554.7731 513.6997 547.9371 459.5023 533.8510 1.92_164.9855m/z 164.9855 1.92 504.4386 455.7383 438.4781 479.0456 468.8257 479.0967 1.92_192.9804m/z 192.9804 1.92 24278.3356 24448.0266 24399.2137 24392.8921 23337.8561 24426.2023 1.92_256.9607m/z 256.9607 1.92 354.5278 276.3674 320.2179 322.9651 294.4129 299.0683 1.92_80.9654m/z 80.9654 1.92 193.0324 207.9081 211.3603 216.7413 201.4185 204.6130 1.93_173.9878m/z 173.9878 1.93 253.4727 259.6100 260.9051 272.2403 267.8760 270.5417 1.94_273.9510m/z 273.9510 1.94 1257.4560 1094.4879 1208.0693 1151.9986 1184.8284 1145.6846 1.95_237.0047m/z 237.0047 1.95 380.8651 432.4666 375.5262 409.6797 392.2388 361.5930 1.96_107.0377m/z 107.0377 1.96 88.3401 106.3206 84.2994 87.7096 112.4072 75.9202 1.96_134.0603m/z 134.0603 1.96 153.7223 151.1743 146.8879 135.9274 147.6241 153.2720 C8H11NO2 Dopamine Dopamine HMDB00073 HIGH 1.96_170.9991m/z 170.9991 1.96 1320.2440 1377.0679 1323.3577 1311.6759 1406.6875 1337.9213 1.96_214.0175m/z 214.0175 1.96 28811.5033 28830.4062 28020.4317 28174.6446 27823.8459 28503.2154 1.96_250.0162m/z 250.0162 1.96 273.4111 276.9763 254.3348 284.1418 271.5012 284.3875 1.96_333.9679m/z 333.9679 1.96 568.0139 518.5269 544.2403 488.8486 546.2949 520.6193 1.96_956.3443m/z 956.3443 1.96 475.1215 508.3714 450.9648 625.8585 405.9790 458.9946 1.97_288.0149n 287.0400 1.97 2113.0774 2006.4310 1955.4439 1968.7278 1973.1137 1993.7711 1.97_518.0821m/z 518.0821 1.97 2461.7284 2527.1980 2402.6208 2521.4500 2436.1788 2462.4796 1.98_121.0290m/z 121.0290 1.98 380.8199 385.5068 379.1206 377.0431 364.1977 378.2307 1.98_150.0318m/z 150.0318 1.98 937.5031 940.0902 886.2102 969.3811 904.3049 903.8243 1.98_165.0546m/z 165.0546 1.98 363.7058 402.6281 381.2517 349.2595 361.7272 371.9611 C9H12O4 Vanylglycol Vanylglycol HMDB01490 HIGH 1.98_201.0869m/z 201.0869 1.98 230.5479 206.7563 202.0085 255.4613 207.3798 200.7810 C8H14N2O4 L-Coprine Coprine MEDIUM 1.98_203.0012m/z 203.0012 1.98 610.5891 554.5744 518.2322 429.1539 536.7833 497.7783 1.98_205.0342m/z 205.0342 1.98 7381.3505 9035.0540 8029.7926 7781.1649 7984.3026 7962.9010 1.98_266.0289m/z 266.0289 1.98 505.9166 519.3706 508.3023 383.4074 465.7768 480.5196 1.98_461.1505m/z 461.1505 1.98 1642.1104 1766.1023 1724.4552 1738.6315 1693.7446 1692.3018 1.98_87.0091m/z 87.0091 1.98 83.6382 95.8880 80.3897 78.0733 94.2274 88.8572 C3H6O4 Glyceric acid Glyceric acid 32398 MEDIUM 10.00_203.1274m/z 203.1274 10.00 361.3325 381.2297 355.7649 349.4584 334.7969 356.3350 10.00_357.1826m/z 357.1826 10.00 3268.9502 3285.8432 3275.0937 3261.6806 3306.8493 3272.9055 10.00_431.1918m/z 431.1918 10.00 24969.9233 27588.5517 26089.9628 25972.2595 26436.5165 26714.5440 10.00_537.2320m/z 537.2320 10.00 2340.5802 2616.2811 2541.1328 2493.2006 2490.6973 2630.4000 10.01_151.1119m/z 151.1119 10.01 135.2937 154.5984 153.5901 133.5729 162.9060 147.2757 C10H16O Perillyl alcohol HMDB03634 HIGH 10.01_178.8636m/z 178.8636 10.01 204.2654 105.7883 170.6049 142.7779 142.3787 103.7073 10.01_214.1189n 213.1121 10.01 10706.4290 11143.1230 10773.8049 10707.0917 10937.1767 11110.7316 10.01_229.1432m/z 229.1432 10.01 973.0363 1050.9318 993.3819 1000.9252 1025.0777 992.7753 10.01_241.1421m/z 241.1421 10.01 929.7285 856.2667 884.5301 919.9325 860.7190 893.4290 10.01_358.0344m/z 358.0344 10.01 185.4212 182.0380 151.5910 162.7448 165.0466 143.1618 C15H12F3NO4S Isoxaflutole MEDIUM 10.01_499.1845m/z 499.1845 10.01 2447.9322 2514.5628 2519.2662 2434.8557 2441.7032 2480.2664 10.01_535.2171m/z 535.2171 10.01 5802.3644 6067.8293 5939.0267 5946.3238 6018.1091 6083.6570 10.03_281.1358m/z 281.1358 10.03 1695.8407 1806.1339 1702.3289 1729.3567 1706.2437 1760.6231 10.04_176.8249m/z 176.8249 10.04 591.9000 432.0039 531.8446 492.6608 481.0699 473.4430 10.04_295.1593m/z 295.1593 10.04 2379.1556 2479.6731 2388.4677 2359.7263 2360.5995 2453.8408 10.04_349.1135m/z 349.1135 10.04 900.2310 933.2479 904.4524 868.7581 880.2156 886.7672 10.04_364.0860m/z 364.0860 10.04 362.4558 396.3071 396.2760 394.0942 422.1544 484.9641 10.05_247.5809m/z 247.5809 10.05 49.3139 83.5083 41.3897 50.0263 65.1518 83.9428 10.05_325.1285m/z 325.1285 10.05 14104.9105 15317.9630 14501.5321 14530.3097 14695.2411 14981.6862 10.05_327.1435m/z 327.1435 10.05 15790.5558 16729.6006 16055.7144 16137.2711 16346.3734 16371.3259 10.05_447.2195m/z 447.2195 10.05 6685.7539 7186.9849 6688.9469 6732.3309 6828.1389 6844.8681 10.06_181.1221m/z 181.1221 10.06 114.8881 131.1875 129.6365 105.9205 94.6381 116.8096 10.06_243.1226m/z 243.1226 10.06 575.2679 577.5105 591.9739 568.2424 585.7424 642.8828 10.06_386.1706m/z 386.1706 10.06 13770.0674 14725.6971 13942.3924 14028.2173 14402.0523 14494.7706 10.06_891.3808m/z 891.3808 10.06 697.1378 1526.3892 1029.5035 1226.3333 1233.0984 1265.4945 10.07_213.1486m/z 213.1486 10.07 442.3664 503.4167 468.0924 469.5134 470.6671 482.8765 10.07_251.0374m/z 251.0374 10.07 181.8522 264.1334 233.5494 280.4110 244.9601 261.0460 C15H10O5 Norizalpinin HMDB29521 MEDIUM 10.07_257.1379m/z 257.1379 10.07 3356.2537 3425.2213 3318.7253 3380.5246 3426.1116 3390.1490 10.07_544.2813m/z 544.2813 10.07 27257.6603 29466.8406 28640.5117 28724.8442 29215.0539 29954.1151 10.07_627.2242m/z 627.2242 10.07 5250.3070 5346.7622 5355.4844 5253.7193 5300.1947 5547.7009 10.07_679.2237m/z 679.2237 10.07 3118.2023 3334.9513 3283.9405 3229.3425 3283.5112 3385.3622 10.07_695.2055m/z 695.2055 10.07 1444.1411 1440.9080 1340.2835 1414.3511 1464.0190 1499.8408 10.07_970.4157n 969.3704 10.07 872.9658 2161.5737 1639.2241 1798.3146 1944.3174 1868.4962 10.08_202.9585m/z 202.9585 10.08 714.8357 614.6473 679.9975 661.8879 619.3215 643.2112 10.08_251.1272m/z 251.1272 10.08 575.6252 590.2996 595.7857 562.0252 532.8186 540.9921 10.08_287.6105m/z 287.6105 10.08 366.6051 403.9479 371.2372 386.1695 360.7831 423.7085 10.08_331.1392m/z 331.1392 10.08 2619.3216 2727.0148 2643.7935 2666.9860 2705.0884 2707.4208 10.08_565.2362m/z 565.2362 10.08 1429.0598 1547.6226 1527.8189 1459.7007 1442.8194 1445.7679 10.08_594.1765m/z 594.1765 10.08 5434.7071 5400.7330 5570.6397 5527.2052 5485.2912 5588.0437 10.08_889.3680m/z 889.3680 10.08 346.4259 621.0207 486.0159 507.9354 484.7722 614.5239 10.08_895.3794m/z 895.3794 10.08 423.9645 974.3518 551.0249 800.8668 830.8798 834.4640 10.08_909.3858m/z 909.3858 10.08 352.3085 819.9094 541.5613 519.5896 458.0915 567.1317 10.08_929.3837m/z 929.3837 10.08 285.1460 684.3448 335.3783 490.3471 495.8177 391.6344 10.09_187.1318m/z 187.1318 10.09 225.1697 205.0425 217.8774 206.6031 201.6190 222.7141 10.09_239.0826m/z 239.0826 10.09 10107.3226 10373.3862 10359.8811 10613.8440 10544.0784 10531.4597 10.09_259.0644m/z 259.0644 10.09 593.6229 691.9016 561.5465 603.3906 573.8994 588.4274 10.09_304.1213m/z 304.1213 10.09 2054.8106 2200.6311 2087.6992 2067.0662 2111.5739 2197.2389 C17H15N5O Zaleplon 10102 MEDIUM 10.09_531.2746m/z 531.2746 10.09 2326.6257 2557.8189 2448.2021 2447.0588 2480.1925 2570.2613 10.09_854.4852m/z 854.4852 10.09 956.1265 1481.6599 1285.3838 1243.8134 1334.5275 1347.0023 10.10_128.0346m/z 128.0346 10.10 145.2358 177.6481 184.3361 150.7167 172.9639 170.1736 10.10_239.5847m/z 239.5847 10.10 1390.1173 1578.0828 1534.9703 1599.6347 1652.9694 1592.3663 10.10_364.6597m/z 364.6597 10.10 184.8302 200.3804 170.2263 126.7033 142.3592 183.2221 10.10_507.2079m/z 507.2079 10.10 8820.9244 9447.1111 8872.2384 8909.0325 8953.0054 9281.1237 10.10_729.3226m/z 729.3226 10.10 3619.4480 3962.7605 3820.2628 3805.5831 3744.0354 3884.1324 10.11_257.0795m/z 257.0795 10.11 199.0071 269.5713 223.9301 232.4696 231.4837 240.3234 10.11_319.1901m/z 319.1901 10.11 3606.6696 3742.5952 3639.3754 3631.6525 3782.1425 3763.8541 C19H30O5 Piperonyl butoxide CHEBI:32687 MEDIUM 10.11_389.1808m/z 389.1808 10.11 23439.2847 25440.4881 23879.1176 24013.0374 24239.9383 24798.3587 C25H27ClN2 Meclizine 569632 MEDIUM 10.11_537.2318m/z 537.2318 10.11 4152.9983 4521.3765 4340.1599 4313.6550 4438.8821 4568.6703 10.12_167.1064m/z 167.1064 10.12 863.7527 965.4765 907.2493 924.7091 909.4044 888.1152 10.12_241.0523m/z 241.0523 10.12 172.2665 242.2496 242.5443 211.1922 229.3323 203.3113 10.12_248.1231m/z 248.1231 10.12 2172.9169 2441.1158 2187.9285 2235.9203 2343.6230 2281.1083 10.12_343.1387m/z 343.1387 10.12 16949.8843 18277.9805 17506.2099 17578.1364 17951.8433 17986.6875 10.12_372.5994m/z 372.5994 10.12 68.1219 45.9054 70.5634 58.3848 67.3441 38.4207 10.12_431.2172m/z 431.2172 10.12 22494.4301 25076.5194 23429.4595 23592.9094 24314.7495 24304.1148 10.12_499.2095m/z 499.2095 10.12 2415.2918 2425.6053 2402.5283 2411.0355 2393.3366 2424.8780 10.12_503.2444m/z 503.2444 10.12 2983.6613 3322.5845 3196.3919 3054.7635 3208.6210 3324.8222 10.12_600.2836m/z 600.2836 10.12 270316.6851 289540.2610 284418.8870 290683.8333 301196.0431 299684.2667 10.12_600.4870m/z 600.4870 10.12 4894.6258 6114.2133 5283.8698 4876.4471 5423.7148 6251.4565 10.12_600.7849m/z 600.7849 10.12 764.7820 1087.8478 923.9826 907.4582 993.8800 925.1521 10.12_610.3572m/z 610.3572 10.12 354.8510 418.2078 355.8747 394.5871 385.7112 426.8384 10.12_668.2682m/z 668.2682 10.12 4425.7365 4502.9408 4439.5893 4486.4925 4435.0287 4536.4230 10.12_845.3697m/z 845.3697 10.12 369.0189 579.5533 509.9336 505.3390 549.7517 531.0197 10.13_222.1124m/z 222.1124 10.13 17241.5606 18394.2145 17604.8116 17745.3252 18237.1232 18360.9414 C12H17NO3 Bufexamac HIGH 10.13_261.1083m/z 261.1083 10.13 368.3521 414.2944 397.9999 388.7035 374.3340 439.1208 10.13_309.1028m/z 309.1028 10.13 1432.7823 1466.9920 1473.4874 1428.6956 1415.0354 1432.9985 10.13_322.0020m/z 322.0020 10.13 909.6293 1105.4132 953.5510 1034.8550 964.7663 960.3643 10.15_327.2156m/z 327.2156 10.15 151.4203 198.2266 158.7571 172.6232 170.3258 189.2028 10.15_409.2137m/z 409.2137 10.15 2216.2744 2288.4383 2232.9456 2150.8575 2293.0773 2327.2974 10.15_607.2318m/z 607.2318 10.15 2007.2896 2072.7536 2066.5246 2034.8775 2100.5003 2057.8223 10.16_197.0808m/z 197.0808 10.16 977.7872 1112.6897 965.6683 1005.6613 1024.4753 1068.1441 C10H14O4 Guaifenesin Guaifenesin MEDIUM 10.16_233.0583m/z 233.0583 10.16 807.7146 856.0894 747.0401 797.0372 844.8330 806.3740 10.16_294.1334m/z 294.1334 10.16 5116.4802 5535.2913 5075.1910 5246.6965 5281.7210 5349.2449 10.16_319.6620m/z 319.6620 10.16 2001.4798 2069.9284 1881.2089 1970.5121 2029.8554 2127.3510 10.16_429.2060m/z 429.2060 10.16 18710.6333 20188.2427 19253.1190 19219.0526 19642.4765 19930.2868 10.16_640.3322m/z 640.3322 10.16 26843.0105 31331.2045 29292.9207 29162.9341 30611.3749 30798.1518 10.16_662.3130m/z 662.3130 10.16 7348.3957 8059.5845 7582.9330 7606.0985 7716.6292 7901.6646 10.17_301.1305m/z 301.1305 10.17 3396.6770 3616.9135 3333.9518 3448.0288 3356.7690 3505.4826 10.17_365.6671m/z 365.6671 10.17 84.2203 136.7767 110.8224 93.7133 108.1125 109.3890 10.17_375.1797m/z 375.1797 10.17 3386.7897 3724.5985 3475.0657 3478.2891 3535.8800 3625.6345 10.17_401.1792m/z 401.1792 10.17 2942.8095 3108.3043 2970.2471 3065.1402 3104.2213 3075.1272 10.17_855.2808m/z 855.2808 10.17 337.7158 575.9400 402.1922 385.9727 320.6976 440.7219 10.18_128.0346m/z 128.0346 10.18 200.5221 220.1237 224.1745 208.8440 221.0386 215.4635 C5H9NO4 L-Glutamic acid Glutamic acid 16015 MEDIUM 10.18_290.1377m/z 290.1377 10.18 1568.7893 1658.0454 1561.2148 1655.8270 1685.5282 1732.2488 10.18_304.1209m/z 304.1209 10.18 2918.8150 3071.2383 2920.4631 2980.8478 3070.8223 3108.2849 C17H15N5O Zaleplon 10102 MEDIUM 10.18_373.1422m/z 373.1422 10.18 1585.3146 1655.7264 1541.0549 1611.4732 1605.6861 1686.3373 10.18_387.1156m/z 387.1156 10.18 1933.2788 1965.5488 1979.1646 1959.2247 2040.0663 2046.6951 10.18_541.2642m/z 541.2642 10.18 274955.5748 311388.6631 299014.9788 303740.6449 312254.3399 320214.9649 10.18_541.4570m/z 541.4570 10.18 1716.3422 2611.3099 1902.5896 1822.4783 2010.5971 2579.2302 10.18_605.2332m/z 605.2332 10.18 1686.5786 1751.2407 1687.5557 1705.1257 1717.1017 1734.7000 10.18_609.2506m/z 609.2506 10.18 25600.0413 25889.8233 25797.2685 25765.2251 26274.7501 26336.2165 10.18_625.2158m/z 625.2158 10.18 3680.6970 3668.5827 3606.6132 3618.2645 3617.1444 3704.9555 10.18_641.1981m/z 641.1981 10.18 3160.5613 3286.5130 3323.3690 3175.2439 3537.8215 3524.6491 10.18_650.2508n 631.2329 10.18 6250.6358 6413.6500 6145.9172 6258.8871 6324.2234 6472.7367 10.18_657.2310m/z 657.2310 10.18 9520.2258 9935.2864 9758.6108 9761.5777 9901.0845 9921.3913 10.18_677.2343m/z 677.2343 10.18 4159.0147 4119.3744 4212.9676 4060.2490 4138.5159 4081.6372 10.18_686.1912m/z 686.1912 10.18 4451.9068 4672.2435 4564.0064 4518.1160 4474.9057 4666.5693 10.18_690.2396n 671.2217 10.18 8324.7520 8572.6636 8403.1801 8509.3097 8630.1436 8722.2273 10.18_693.2111m/z 693.2111 10.18 3290.5794 3334.7321 3326.5182 3285.8856 3387.4301 3426.1629 10.18_708.1814m/z 708.1814 10.18 944.2851 961.3408 955.9289 1022.1814 969.7582 971.7167 10.18_739.2120m/z 739.2120 10.18 1773.3319 1746.8722 1676.7691 1766.8124 1752.7451 1766.5713 10.18_745.2170m/z 745.2170 10.18 4579.8518 5290.6838 4851.5988 4957.1915 5032.8094 5129.9816 10.18_867.2956m/z 867.2956 10.18 519.5307 1312.2333 850.8229 883.5884 978.6787 883.1831 10.18_890.3452m/z 890.3452 10.18 476.3640 873.2748 631.2533 614.0513 525.6651 696.5663 10.18_907.3889m/z 907.3889 10.18 1607.1299 2815.2619 2112.4032 2253.8224 2482.2960 2431.1963 10.18_929.3785m/z 929.3785 10.18 620.9400 1381.3244 863.8336 945.0528 1025.8309 1125.3153 10.18_973.4561m/z 973.4561 10.18 257.0293 797.0639 469.6260 547.3247 566.9099 571.3553 10.19_236.0875m/z 236.0875 10.19 168.2186 185.9006 165.5192 169.8621 178.4352 142.0117 10.19_253.1417m/z 253.1417 10.19 704.3230 770.5713 766.2831 702.9392 770.4868 786.2746 10.19_407.1935m/z 407.1935 10.19 3853.3086 4042.1608 3987.6101 3915.6360 4089.3205 3975.5176 10.19_503.1151m/z 503.1151 10.19 1207.4149 1047.9361 1046.9688 1074.9760 1198.8740 1038.4274 10.19_861.4026m/z 861.4026 10.19 349.8688 608.4845 514.2395 490.3478 523.2466 568.2081 10.20_205.0856m/z 205.0856 10.20 331.2733 338.7627 335.3504 330.7714 368.6527 345.7063 10.20_365.1406m/z 365.1406 10.20 9354.4302 10099.1499 9542.5994 9659.8921 9900.5988 9983.1317 10.20_387.1829m/z 387.1829 10.20 6327.5745 6787.8967 6452.1666 6658.5464 6632.4869 6671.6748 10.20_407.2781m/z 407.2781 10.20 285.7884 319.5343 275.7881 273.1551 289.3644 289.0481 10.20_437.1496m/z 437.1496 10.20 4464.7513 5094.6316 4652.3050 4797.5391 4749.1744 4812.4683 10.20_529.2576m/z 529.2576 10.20 5951.0438 6217.0817 6048.6850 6098.8126 6034.7511 6319.8113 10.20_883.3871m/z 883.3871 10.20 1186.8445 2023.9884 1533.6942 1602.4367 1743.8413 1896.2422 10.21_182.1291n 181.1222 10.21 425.9732 444.5652 397.4048 462.3086 441.1992 466.3531 10.21_225.1120m/z 225.1120 10.21 9067.8754 10016.2641 9342.0128 9501.6531 9515.0606 9479.7200 10.21_291.0345m/z 291.0345 10.21 1262.9470 1332.0226 1197.2869 1283.1629 1272.2167 1273.2261 10.21_423.1636m/z 423.1636 10.21 2917.5357 3182.6915 2959.0911 3051.4949 3063.5848 3156.5120 10.21_464.2993m/z 464.2993 10.21 7006.7949 7642.8848 7177.9610 7360.1583 7394.2645 7543.5647 10.21_477.2268m/z 477.2268 10.21 8384.2881 9106.5037 8543.3020 8733.1359 8649.1713 8973.3797 10.22_255.1567m/z 255.1567 10.22 1237.1943 1297.7276 1256.1195 1279.3822 1313.5417 1212.8766 10.22_267.1230m/z 267.1230 10.22 3211.3639 3476.0208 3187.0790 3222.3785 3278.0438 3251.9597 10.22_283.6166m/z 283.6166 10.22 149.0032 184.3675 129.1569 177.6252 144.6279 164.6163 10.22_425.1797m/z 425.1797 10.22 20128.1499 22417.8150 20740.8174 21264.1268 21567.8908 21685.9562 10.22_447.1626m/z 447.1626 10.22 1749.4157 1791.6097 1729.2995 1719.1069 1797.0620 1883.1331 10.22_568.2410m/z 568.2410 10.22 5646.4429 5972.0338 5727.9248 5796.1968 5806.5339 5984.0698 10.23_185.1162m/z 185.1162 10.23 182.1315 145.6959 148.4258 204.2541 167.1941 140.5852 10.23_323.0217m/z 323.0217 10.23 1940.9023 2238.7433 1823.5120 2042.9836 2038.7133 2081.7420 10.23_351.1694m/z 351.1694 10.23 1159.6017 1212.4958 1095.5777 1160.2274 1124.8419 1124.1514 10.23_392.1148m/z 392.1148 10.23 1574.1984 1727.2713 1630.2649 1685.3821 1619.9191 1726.6867 10.25_246.1517m/z 246.1517 10.25 703.5242 734.0579 695.9669 725.4887 679.4375 736.2814 C15H21NO2 Meperidine Meperidine 122528 MEDIUM 10.25_314.1391m/z 314.1391 10.25 2119.6294 2123.8664 2016.8693 2117.6336 2143.8212 2099.2173 10.25_376.1102m/z 376.1102 10.25 876.7912 876.9431 929.0347 896.3943 906.0851 942.2291 10.25_76.0234m/z 76.0234 10.25 136.8439 147.3127 138.7536 146.7738 142.3454 147.7671 10.25_99.0087m/z 99.0087 10.25 128.6425 167.3427 122.1798 168.1479 173.4231 171.8529 C4H6O4 Methylmalonic acid Methylmalonic acid 30860 MEDIUM 10.26_193.0891m/z 193.0891 10.26 6772.3798 7167.8084 6691.4000 6842.6786 6787.4271 7124.7553 10.26_216.9761m/z 216.9761 10.26 308.4738 282.0595 267.2039 285.3854 282.5925 294.2828 10.26_229.1425m/z 229.1425 10.26 1291.8981 1401.6574 1284.4927 1274.5778 1332.2074 1360.0501 C12H22O4 Dodecanedioic acid Dodecanedioic acid HMDB00623 MEDIUM 10.27_178.8636m/z 178.8636 10.27 243.1287 165.4741 211.1173 230.5943 160.5284 185.3702 10.27_196.9723m/z 196.9723 10.27 455.5611 356.9906 404.4306 407.0281 370.7989 324.5587 10.27_251.1100m/z 251.1100 10.27 988.1612 1066.1171 996.6846 1060.3542 1056.7779 1077.7863 C10H16N6S Cimetidine Cimetidine 3699 MEDIUM 10.27_257.1379m/z 257.1379 10.27 3031.6525 3126.6790 2944.0379 2973.6398 2983.1428 3012.0048 10.27_343.2106m/z 343.2106 10.27 999.2099 971.0167 1011.1759 1054.3147 975.4672 989.1087 10.27_403.1483m/z 403.1483 10.27 13565.2574 14556.5272 13841.4520 13946.7681 14048.6072 14255.8933 10.27_618.2682m/z 618.2682 10.27 3086.1114 3148.7190 3086.4217 3182.7486 3164.5201 3207.7466 10.28_139.1122m/z 139.1122 10.28 48.2294 63.3994 40.1347 41.8622 49.8387 38.7556 C9H18O2 Isoamyl butyrate MEDIUM 10.28_176.8247m/z 176.8247 10.28 501.1063 349.2865 393.7661 403.1743 387.4822 370.2234 10.28_237.1111m/z 237.1111 10.28 1610.1401 1571.1017 1511.8717 1552.4645 1570.9553 1594.3572 10.28_295.1188m/z 295.1188 10.28 1149.6569 1258.0519 1194.4226 1254.2709 1232.3227 1251.8276 C15H20O6 Deoxynivalenol MEDIUM 10.28_527.2768m/z 527.2768 10.28 6815.0462 7515.8674 7036.0360 7252.2600 7231.2883 7551.7162 10.29_411.1867m/z 411.1867 10.29 19257.9121 21331.4557 20039.8904 20400.5242 20683.4558 21072.0405 10.29_640.1800m/z 640.1800 10.29 3705.9124 3772.4651 3670.3579 3800.4701 3762.0706 3867.5949 10.30_159.1170m/z 159.1170 10.30 279.4100 343.0923 337.9147 327.4349 338.0092 334.4088 C12H18O Propofol Propofol 8495 MEDIUM 10.30_273.1664m/z 273.1664 10.30 5979.5355 6316.2660 6031.0922 6126.9836 6004.6754 6189.1386 10.30_304.0645m/z 304.0645 10.30 770.4344 662.5703 726.6569 739.3411 688.1321 661.0966 10.30_381.1214m/z 381.1214 10.30 3288.3939 3646.8442 3365.8114 3421.6307 3339.9525 3442.9514 10.30_519.2207m/z 519.2207 10.30 3668.8970 3795.3122 3691.8764 3787.4899 3685.4236 3778.5363 10.30_677.2319m/z 677.2319 10.30 1702.8526 1663.8585 1700.1892 1686.8749 1669.0265 1651.0223 10.30_853.3288m/z 853.3288 10.30 241.6273 403.5798 300.0198 372.3649 338.1367 373.8920 10.31_157.1224m/z 157.1224 10.31 188.0484 209.3559 176.3063 194.5844 200.6734 201.0637 C9H18O2 Isoamyl butyrate HIGH 10.31_201.1122m/z 201.1122 10.31 1730.8673 1787.9071 1753.0693 1736.3662 1708.4772 1778.8543 C10H18O4 Sebacic acid Sebacic acid HMDB00792 HIGH 10.31_433.2065m/z 433.2065 10.31 141862.9265 157355.6130 147837.9842 148844.4329 152979.4302 153545.1168 10.31_455.1882m/z 455.1882 10.31 14966.0313 15374.3655 14940.3971 15155.8351 15390.6906 15514.8606 10.31_486.1186m/z 486.1186 10.31 1428.1449 1497.7218 1438.0950 1418.2077 1385.7793 1482.4183 10.31_563.2421m/z 563.2421 10.31 2106.0108 2110.0981 2065.9828 2114.4610 2152.0871 2165.3349 10.31_565.2212m/z 565.2212 10.31 1380.3680 1358.3904 1448.3527 1372.8972 1391.9961 1369.4191 10.31_594.1809m/z 594.1809 10.31 4377.0553 4385.3845 4345.9620 4290.4941 4423.9525 4353.2216 10.31_609.2508m/z 609.2508 10.31 8898.4465 9025.7147 8972.7752 9071.9788 9192.9929 9243.4743 C37H40O9 Resiniferatoxin MEDIUM 10.31_631.2301m/z 631.2301 10.31 1695.8556 1812.1611 1728.4993 1795.8914 1768.6151 1844.5287 10.31_671.2219m/z 671.2219 10.31 2901.3687 2891.3825 2884.2583 2860.1250 2905.0831 2955.2434 10.31_693.1972m/z 693.1972 10.31 3101.1845 3246.1110 3172.1559 3242.8166 3191.4171 3280.4570 10.31_889.3932m/z 889.3932 10.31 528.6074 894.0450 731.9838 771.5098 782.9400 830.0497 10.31_933.3497m/z 933.3497 10.31 189.6733 441.3664 322.2626 339.9984 316.8908 338.4508 10.31_975.4735m/z 975.4735 10.31 718.2290 1505.4222 1004.9666 1180.7533 1233.8226 1217.4748 10.31_997.4572m/z 997.4572 10.31 866.6142 1445.3650 1087.3500 1193.9996 1221.9794 1286.0249 10.32_288.6183m/z 288.6183 10.32 789.6444 855.2553 740.1431 812.2534 801.8086 851.8835 10.32_335.6478m/z 335.6478 10.32 97.1765 140.5453 125.9363 130.9125 113.3742 103.8567 10.32_355.1570m/z 355.1570 10.32 5500.3781 5785.1431 5541.1424 5661.7929 5598.8336 5692.1444 10.32_474.1800m/z 474.1800 10.32 6028.8519 6432.0781 6094.3417 6253.3269 6209.8963 6367.4855 10.32_507.2078m/z 507.2078 10.32 51144.0463 57346.3248 54229.9115 54691.6583 56190.2027 56591.3510 10.32_517.1744m/z 517.1744 10.32 7641.3093 7839.2044 7673.7451 7655.4650 7680.0616 7826.2622 10.32_529.1885m/z 529.1885 10.32 7328.0386 7545.0473 7441.5695 7414.1730 7692.6831 7795.6970 10.32_905.3589m/z 905.3589 10.32 538.0297 1199.9291 782.4560 953.7784 1044.5731 960.6854 10.32_941.4168m/z 941.4168 10.32 593.2476 1113.4670 754.4187 910.1852 938.5665 980.1883 10.32_963.3955m/z 963.3955 10.32 368.5926 980.5067 632.3675 785.8190 734.2376 742.8136 10.32_985.3784m/z 985.3784 10.32 315.7654 803.0984 456.9699 565.0444 562.4066 473.2032 10.33_185.0596m/z 185.0596 10.33 577.0666 713.0390 607.2580 561.7309 613.7312 559.0140 10.33_449.1865m/z 449.1865 10.33 11819.0562 12748.8503 11999.1147 12274.4291 12230.2636 12401.7662 10.33_548.3028m/z 548.3028 10.33 3714.6233 4177.3193 3821.0480 3903.5303 3901.2229 4097.7563 10.33_606.1317m/z 606.1317 10.33 1705.0168 1731.7068 1709.9339 1738.5049 1747.7704 1761.0774 10.34_178.8639m/z 178.8639 10.34 155.5734 53.7455 128.3269 81.4587 130.7305 100.5512 10.34_216.1304m/z 216.1304 10.34 197.3545 221.9610 190.1774 170.9044 209.8906 177.3307 10.34_253.0528m/z 253.0528 10.34 181.6827 186.2237 143.2959 181.0942 174.9173 179.5364 C15H12O5 Butein HIGH 10.34_255.0648m/z 255.0648 10.34 267.6985 192.8600 159.6986 208.2432 177.2372 213.9197 C15H12O4 Mono-benzyl phthalate 2528-16-7 HIGH 10.34_285.1678m/z 285.1678 10.34 1902.5204 1949.6310 1870.2899 1884.6303 1878.9259 1911.8487 10.34_298.1452m/z 298.1452 10.34 8513.2933 9115.6117 8575.8667 8516.7036 8547.3908 8766.0867 10.34_301.1964m/z 301.1964 10.34 826.3273 858.9408 812.6210 823.8230 815.1302 800.4092 10.34_378.1008m/z 378.1008 10.34 41081.1931 48941.1199 44485.2338 43465.0293 43440.7006 44328.8718 10.34_465.1811m/z 465.1811 10.34 2886.0887 3119.1210 2990.4918 2977.7163 2987.2353 3070.2369 10.35_185.1174m/z 185.1174 10.35 183.5721 191.0305 186.7304 213.1885 194.2855 204.2829 10.35_310.1179m/z 310.1179 10.35 165.3070 185.5267 109.4563 169.4416 130.6479 149.2036 10.35_445.1907m/z 445.1907 10.35 7635.5405 8348.2878 7949.7421 8003.1411 7995.7393 8511.3807 C24H32O9 Estriol-16-Glucuronide HMDB06766 HIGH 10.35_522.2298m/z 522.2298 10.35 10839.5658 11617.1776 11207.9291 11151.6177 11237.4405 11616.6095 10.35_581.2825m/z 581.2825 10.35 1439.7405 1483.2076 1392.1468 1482.8700 1413.8974 1468.0898 10.36_162.8930m/z 162.8930 10.36 134.6246 109.9089 93.2687 95.0279 68.6762 92.4409 10.37_169.1221m/z 169.1221 10.37 677.8995 704.0674 639.0936 654.3887 670.2530 670.5386 C10H18O2 4-Hydroxydecenal MEDIUM 10.37_199.1319m/z 199.1319 10.37 354.4543 346.3491 364.5006 347.6517 317.3481 370.7354 10.37_213.1119m/z 213.1119 10.37 1432.5998 1471.2700 1444.5910 1493.9647 1453.6361 1466.3489 10.37_235.0943m/z 235.0943 10.37 649.9251 741.7262 695.0470 775.5244 683.0866 681.1349 10.37_249.1118m/z 249.1118 10.37 1443.3033 1579.7719 1470.0227 1547.2695 1533.8539 1554.3810 10.37_481.2429m/z 481.2429 10.37 27509.6049 30613.4349 28963.7614 29222.5434 29566.6657 30415.5904 10.37_602.2988m/z 602.2988 10.37 22184.7867 24069.0445 23211.9375 23390.5882 23801.6371 24009.2752 10.37_666.3089m/z 666.3089 10.37 3480.3475 3860.0492 3617.5358 3711.0515 3641.0732 3862.1915 10.38_253.1062m/z 253.1062 10.38 2771.8538 2840.8373 2731.2016 2766.2221 2748.7386 2849.7217 10.38_255.1579m/z 255.1579 10.38 3716.0601 3888.5856 3751.5823 3709.5573 3910.3291 3901.1785 10.38_273.6078m/z 273.6078 10.38 111.6720 152.2397 128.7159 105.9121 115.8976 115.8603 10.38_847.3512m/z 847.3512 10.38 222.6760 522.0041 353.8280 405.9705 375.2733 438.7335 10.38_985.4431m/z 985.4431 10.38 96.6566 506.0530 326.7513 340.4123 271.4180 462.2714 10.39_167.1065m/z 167.1065 10.39 349.8461 392.3571 344.3763 370.3652 398.3516 410.9271 10.39_257.1378m/z 257.1378 10.39 1216.9783 1252.2862 1197.1608 1185.1113 1224.4701 1197.5833 10.39_273.1061m/z 273.1061 10.39 1072.3238 1044.2642 1068.0722 1002.0293 1055.7201 1115.9694 10.39_275.0943m/z 275.0943 10.39 699.2246 752.0426 748.0851 629.1723 696.4639 676.2506 10.39_295.1477m/z 295.1477 10.39 1694.7772 1823.8360 1674.8171 1707.6795 1770.9467 1763.1952 10.39_317.1584m/z 317.1584 10.39 6935.6175 7449.3582 7127.4415 7096.2951 7350.9492 7415.7188 10.39_343.1387m/z 343.1387 10.39 7784.2846 8217.7825 7890.0020 7934.4382 7983.5444 8092.8664 10.39_392.1161m/z 392.1161 10.39 708.4040 805.4295 774.9122 690.0546 705.8205 718.5166 10.39_411.1261m/z 411.1261 10.39 1323.5449 1300.6019 1375.1604 1257.7975 1258.1052 1289.0431 10.39_497.2192m/z 497.2192 10.39 16948.9961 17549.8948 16897.0000 17059.7916 16933.3980 17395.9615 10.39_873.2080m/z 873.2080 10.39 338.5514 549.2408 522.0164 468.5583 550.8718 572.0117 10.39_918.3516m/z 918.3516 10.39 134.4208 517.9235 247.0864 410.5182 465.9449 417.5154 10.39_937.3910m/z 937.3910 10.39 251.0737 615.5356 312.1735 425.1716 470.4501 565.4862 10.39_953.3890m/z 953.3890 10.39 200.7820 558.3247 320.3599 381.2804 367.1637 406.6253 10.40_183.1015m/z 183.1015 10.40 440.4505 435.7782 421.7650 432.6450 420.8625 437.5725 10.40_387.1754m/z 387.1754 10.40 15636.5974 17166.8852 16136.7831 16121.3046 16528.9204 16781.1574 C24H26N2O4 Carvedilol HMDB15267 MEDIUM 10.40_425.1704m/z 425.1704 10.40 23769.3481 26198.1973 24514.4818 24698.0636 25166.3090 25563.1360 10.40_431.1935m/z 431.1935 10.40 4761.0365 5204.4243 4948.0392 4964.8127 5090.6121 5231.7184 10.40_531.2214m/z 531.2214 10.40 3222.4469 3236.6775 3184.1800 3238.4570 3204.2611 3427.5897 10.40_539.2492m/z 539.2492 10.40 381832.8866 436223.1058 415039.3329 420189.1978 439757.2593 448090.4722 10.40_539.4420m/z 539.4420 10.40 4104.9455 5723.5829 4644.5430 4411.3932 4777.7363 5925.9393 10.40_561.2289m/z 561.2289 10.40 2595.1873 2590.2739 2544.1792 2509.0279 2519.4023 2657.1979 10.40_563.2094m/z 563.2094 10.40 2801.0048 2764.2738 2702.0796 2717.3939 2669.2890 2694.8498 10.40_577.2219m/z 577.2219 10.40 4687.1217 4830.7654 4813.0108 4870.8648 4828.9179 5071.2668 10.40_583.2151m/z 583.2151 10.40 1715.9622 1736.8704 1768.0008 1759.1465 1761.6567 1827.4257 10.40_592.1683m/z 592.1683 10.40 10715.0924 10644.0606 10776.0135 10851.0013 10895.6020 11071.8853 10.40_597.1970m/z 597.1970 10.40 6811.1994 6794.7840 6776.0520 6846.1586 6807.5567 6933.5555 10.40_607.2349m/z 607.2349 10.40 19097.9917 18953.6677 19050.0358 18992.4670 19212.4184 19342.1537 10.40_623.2003m/z 623.2003 10.40 3923.5905 3720.1647 3860.1207 3756.2474 3783.0311 3927.9130 10.40_627.1995m/z 627.1995 10.40 2954.5517 3025.7883 2967.3543 3027.7523 2984.0097 3141.1040 10.40_638.1670m/z 638.1670 10.40 7737.7942 7762.3450 7726.2464 7824.8588 7911.0104 8016.1822 10.40_648.2347n 629.2169 10.40 5060.2185 5107.6657 5028.6358 4904.0601 5056.4267 5251.0014 10.40_649.1680m/z 649.1680 10.40 1593.0077 1504.6811 1592.3505 1621.0412 1566.1625 1669.0438 10.40_655.2155m/z 655.2155 10.40 1264.4467 1212.6544 1266.5905 1237.5888 1219.6570 1285.1960 10.40_669.2066m/z 669.2066 10.40 2145.6576 2079.1270 2087.4643 2169.2809 2054.4809 2127.3221 10.40_675.2174m/z 675.2174 10.40 2498.1536 2343.6345 2368.6604 2426.3474 2438.5133 2487.7639 10.40_679.1918m/z 679.1918 10.40 2082.7674 2153.1628 2055.1272 2127.9966 2068.5153 2121.4804 10.40_706.1535m/z 706.1535 10.40 1164.9311 1107.5811 1144.5121 1145.0034 1166.0928 1227.1342 10.40_759.1761m/z 759.1761 10.40 1342.5547 1519.3979 1426.7399 1407.4480 1507.6832 1499.7445 10.40_867.3997m/z 867.3997 10.40 245.9093 528.3084 379.4171 447.2647 448.6574 415.2544 10.40_879.3834m/z 879.3834 10.40 324.8896 566.1056 420.1390 506.3872 432.4563 509.7441 10.40_889.3798m/z 889.3798 10.40 310.0156 485.0328 343.7241 410.5343 374.6994 425.8233 10.40_905.3747m/z 905.3747 10.40 2048.7720 3171.2896 2330.4818 2492.5522 2782.8429 2767.2379 10.40_911.3548m/z 911.3548 10.40 147.5812 471.0094 215.8726 256.4557 378.8516 417.5363 10.40_920.3256m/z 920.3256 10.40 157.7775 536.8836 340.5085 440.0418 372.5429 492.5412 10.40_941.3506m/z 941.3506 10.40 86.7857 453.0087 273.5172 270.5916 351.7475 252.5782 10.40_946.4269n 927.4091 10.40 824.8806 1778.3400 974.6744 1267.9606 1390.7622 1331.6092 10.40_949.4021m/z 949.4021 10.40 599.6573 1251.6753 830.3948 973.7014 1030.5287 1121.9963 10.40_965.4176m/z 965.4176 10.40 685.3696 1576.6602 972.4378 1198.8650 1134.1436 1212.0084 10.40_974.3847n 973.4579 10.40 1252.3285 2464.1136 1661.0166 1758.7464 1986.6154 2124.8765 10.40_987.4035m/z 987.4035 10.40 437.7550 729.7656 582.6798 697.1669 712.2236 643.1862 10.40_995.4402m/z 995.4402 10.40 1447.6630 2461.0936 1856.3751 1961.5335 2131.5034 2267.1503 10.41_187.1310m/z 187.1310 10.41 276.9812 311.5982 280.6175 284.4252 299.2821 284.2405 10.41_280.1261n 279.1261 10.41 5344.9725 5881.9405 5415.6704 5381.7074 5567.5176 5598.2616 10.41_479.2275m/z 479.2275 10.41 20593.3726 22926.1911 21587.1576 21872.5594 22296.2846 22731.6930 10.41_528.2854m/z 528.2854 10.41 4572.8730 5123.5809 4687.5888 4728.4064 4639.4828 4873.9971 10.41_547.2176m/z 547.2176 10.41 6824.7042 6934.1927 6808.5997 6929.9343 7122.9157 7163.9115 10.41_805.1869m/z 805.1869 10.41 1196.7501 1518.6179 1390.6089 1265.2429 1381.7194 1327.4297 10.41_896.4982m/z 896.4982 10.41 1731.9121 2668.0301 2078.0819 2273.9943 2273.3316 2446.3534 10.41_925.3968m/z 925.3968 10.41 460.8786 790.4469 542.0349 653.7040 620.5017 692.8211 10.41_978.4416n 959.4237 10.41 347.4336 1041.6019 686.0466 804.5294 733.6612 825.7644 10.41_991.4070m/z 991.4070 10.41 143.7203 518.4167 223.6583 318.5001 294.4056 270.4564 10.42_213.1485m/z 213.1485 10.42 1667.4582 1815.8231 1793.5164 1879.4018 1907.6019 1976.1595 10.43_181.1225m/z 181.1225 10.43 419.4848 512.3401 433.9292 418.1369 457.9080 504.8301 10.43_259.1545m/z 259.1545 10.43 2299.9782 2477.1710 2347.5593 2409.7984 2349.7119 2390.7758 10.43_286.1139m/z 286.1139 10.43 3578.5832 3790.9820 3603.8012 3562.8371 3639.8598 3760.0256 10.43_286.6151m/z 286.6151 10.43 840.6116 995.9518 863.1975 869.5808 964.5987 946.6912 10.44_219.1376m/z 219.1376 10.44 312.3559 366.5469 314.4092 384.2977 362.4098 364.0834 10.44_255.0654m/z 255.0654 10.44 82.4210 106.3319 110.0671 69.4546 129.3997 122.4603 10.44_257.1741m/z 257.1741 10.44 1023.7945 1116.7214 1019.8111 1072.5354 1085.6446 1105.4792 10.44_263.1251m/z 263.1251 10.44 2662.1464 2862.1856 2646.4042 2786.3708 2801.7512 2770.3809 10.44_505.2620m/z 505.2620 10.44 6432.3741 7020.5828 6587.0889 6641.3794 6772.8449 6887.0867 10.44_537.2324m/z 537.2324 10.44 8128.0619 9067.3548 8654.1802 8639.0045 9053.0268 9215.2211 10.44_605.2185m/z 605.2185 10.44 974.3723 993.0332 1016.5000 1010.7952 1034.1413 1025.8665 10.45_155.1067m/z 155.1067 10.45 152.3569 156.1027 129.3259 168.0177 176.1214 194.5263 C9H16O2 4-Hydroxynonenal 58968 HIGH 10.45_574.2603m/z 574.2603 10.45 3480.1201 3748.4718 3458.9411 3676.5735 3691.2221 3742.7472 10.47_121.0290m/z 121.0290 10.47 302.2990 309.7389 303.4078 297.5558 287.0598 294.0423 C7H6O2 2-Hydroxybenzaldehyde 2-Hydroxybenzaldehyde 16008 MEDIUM 10.47_165.0183m/z 165.0183 10.47 345.0220 378.7434 342.3256 334.0278 355.6388 307.4516 10.47_243.1333m/z 243.1333 10.47 407.7764 488.9289 414.3656 476.0399 455.8220 439.4618 10.47_244.1400m/z 244.1400 10.47 213.1978 223.3387 254.9634 208.0423 222.4532 260.1798 10.47_301.0683m/z 301.0683 10.47 332.8523 366.0572 386.2714 355.0005 367.8322 370.1423 10.47_308.1494m/z 308.1494 10.47 515.7636 581.0342 492.3137 497.4059 551.9994 582.8661 10.47_483.1888m/z 483.1888 10.47 4192.9951 4603.8943 4180.4540 4127.6384 3819.8203 4045.2133 10.48_162.8925m/z 162.8925 10.48 118.5798 106.3293 113.7628 84.7674 97.1775 91.7814 10.48_224.9640m/z 224.9640 10.48 266.7140 167.2404 230.6402 191.5554 200.1131 233.0531 10.48_286.1691m/z 286.1691 10.48 69.7764 54.4810 101.1927 67.1123 83.8608 79.2642 10.48_377.2017m/z 377.2017 10.48 4098.6962 4486.3231 4113.8946 4271.6357 4220.2043 4378.1453 10.48_527.2136m/z 527.2136 10.48 21662.8352 24157.6646 22567.1898 22881.8554 23691.6943 23915.1544 10.49_535.1963m/z 535.1963 10.49 5220.8646 5471.8802 5270.3905 5280.9270 5453.7437 5479.9409 10.50_239.9019m/z 239.9019 10.50 762.9401 478.5747 611.0356 576.0536 509.5808 574.2436 10.50_262.6193m/z 262.6193 10.50 1335.3961 1438.9625 1387.5884 1414.8684 1456.4026 1449.1128 10.50_471.2160m/z 471.2160 10.50 3484.6051 3622.1824 3586.6631 3570.8736 3550.7763 3641.8410 10.50_559.2253m/z 559.2253 10.50 7869.6382 8020.4365 7967.1045 8048.6783 8056.3559 8110.2358 10.52_187.0963m/z 187.0963 10.52 188.2185 186.4149 180.4754 187.3293 203.3594 205.5918 10.52_237.1112m/z 237.1112 10.52 743.4156 721.7516 720.2811 702.2476 747.8500 723.0848 10.52_301.1636m/z 301.1636 10.52 2721.2771 2804.4789 2682.5608 2773.7922 2832.3130 2794.1311 10.52_369.1732m/z 369.1732 10.52 64437.4608 72352.9868 67813.4573 68917.5715 70432.4682 71439.0343 10.52_437.1650m/z 437.1650 10.52 2542.5749 2610.6219 2545.6647 2533.6320 2513.0718 2640.6995 10.52_525.2688m/z 525.2688 10.52 69714.4793 79401.8457 74089.0674 75766.5644 77902.4150 79409.0327 10.52_593.2550m/z 593.2550 10.52 4693.4544 4711.0191 4740.3883 4761.1650 4622.9047 4742.5869 10.52_615.2308m/z 615.2308 10.52 1524.1771 1663.1198 1575.2104 1542.4406 1504.1161 1569.1131 10.52_655.2211m/z 655.2211 10.52 2077.1385 2073.3941 2095.5173 2049.9202 2092.0935 2113.8139 10.52_661.2094m/z 661.2094 10.52 11895.0147 11842.0027 11661.1317 11833.2030 11919.9119 12180.1083 10.53_215.1277m/z 215.1277 10.53 3754.4877 3762.9677 3665.6061 3712.6024 3832.6524 3757.3774 10.53_426.0775m/z 426.0775 10.53 1043.4517 1199.2028 1110.2527 1098.1733 1082.2171 1109.1327 10.53_503.2423m/z 503.2423 10.53 6636.6163 6777.0717 6604.1743 6713.4548 6689.3181 6866.7016 10.54_269.0841m/z 269.0841 10.54 1527.2184 1303.3469 1449.7576 1488.7902 1441.0883 1409.4935 C16H14O4 Heratomin MEDIUM 10.54_281.1380m/z 281.1380 10.54 919.0375 900.4419 880.5038 911.4542 947.6611 943.8375 C15H22O5 Artemisinin MEDIUM 10.54_313.1104m/z 313.1104 10.54 1411.7659 1458.5953 1444.6356 1433.7210 1411.7509 1494.9296 10.54_327.1438m/z 327.1438 10.54 9519.0607 10052.9121 9667.3830 9692.5406 9907.4638 9966.8571 10.54_561.2177m/z 561.2177 10.54 2035.1250 2070.8635 2024.9640 2077.0841 2069.2593 2075.7116 10.54_583.3060m/z 583.3060 10.54 797.6771 883.6540 817.1704 915.1599 882.8564 854.8302 10.55_185.1155m/z 185.1155 10.55 257.1398 237.9454 248.1637 265.3316 263.4110 262.0064 10.55_187.1325m/z 187.1325 10.55 248.6888 267.7482 285.0084 274.1029 296.5440 298.1535 10.55_287.1824m/z 287.1824 10.55 515.8659 570.5461 531.6099 534.4808 581.6819 516.3485 10.55_493.2271m/z 493.2271 10.55 12898.4647 14113.8914 13300.6458 13361.5900 13752.1323 13764.9587 10.55_611.2642m/z 611.2642 10.55 2450.0226 2389.8311 2335.7138 2386.6254 2268.1462 2307.3620 10.56_209.1169m/z 209.1169 10.56 275.8839 314.0672 290.9234 308.1279 327.2556 360.7769 10.56_253.1408m/z 253.1408 10.56 1149.3232 1162.5974 1085.0280 1179.2101 1170.3305 1250.0794 10.56_261.1686m/z 261.1686 10.56 634.7293 698.0996 636.2930 690.0375 653.6834 720.7974 10.56_392.1165m/z 392.1165 10.56 781.8282 882.1164 819.7577 856.1992 864.3989 881.8725 10.56_411.1259m/z 411.1259 10.56 1367.0479 1382.9143 1377.2737 1351.6608 1434.8166 1472.5876 10.56_477.2143m/z 477.2143 10.56 9399.5095 10015.0892 9643.0654 9746.1991 9718.5726 9977.0087 10.56_479.2257m/z 479.2257 10.56 44955.9171 49830.6028 46910.3228 47970.8392 48844.6489 49274.9596 10.56_547.2173m/z 547.2173 10.56 8725.5093 8653.3472 8551.3230 8641.4067 8774.3834 8808.1984 10.56_624.1603m/z 624.1603 10.56 3818.8783 3825.5341 3739.1686 3899.6889 3863.3667 3866.2561 10.56_714.3666m/z 714.3666 10.56 1157.2051 1331.9041 1186.1912 1221.2784 1161.5777 1245.8350 10.56_744.3404m/z 744.3404 10.56 899.2173 1043.7692 868.3416 934.2451 933.2810 1031.3468 10.56_845.3524m/z 845.3524 10.56 281.8042 425.5788 361.1265 362.2097 388.3662 369.2499 10.56_869.3728m/z 869.3728 10.56 463.4805 885.0873 661.1296 681.2877 762.8902 763.5658 10.56_959.4452m/z 959.4452 10.56 243.5517 689.0500 428.5033 454.1576 521.4744 503.8824 10.56_975.4536m/z 975.4536 10.56 424.2933 1128.5358 692.9346 699.8054 833.8494 761.1478 10.56_981.4391m/z 981.4391 10.56 469.6861 825.7631 566.3645 603.3441 726.6008 700.1386 10.56_997.4476m/z 997.4476 10.56 282.7661 794.5232 525.7975 630.7653 563.9755 528.7270 10.57_167.1066m/z 167.1066 10.57 419.2815 461.7125 423.5860 476.4962 466.8261 484.6354 10.57_191.1064m/z 191.1064 10.57 145.7484 174.0421 152.6135 153.5974 153.4070 162.0254 10.57_201.0956m/z 201.0956 10.57 624.8892 648.9475 604.1402 643.4717 695.1296 592.7553 10.57_216.9747m/z 216.9747 10.57 571.7593 493.5361 547.0849 548.4779 468.7815 522.4587 10.57_343.1388m/z 343.1388 10.57 8828.4214 9176.2964 8925.4259 8949.8692 9179.4377 9037.3969 10.57_446.1959m/z 446.1959 10.57 5686.7153 5949.6198 5748.7514 5853.6635 5904.2874 6010.6991 10.57_465.2418m/z 465.2418 10.57 2152.3443 2257.8443 2176.3527 2200.3260 2191.6246 2247.0280 10.57_481.2434m/z 481.2434 10.57 121839.0248 135942.5314 127987.6658 130938.2838 134356.0662 134894.9835 10.57_514.2700m/z 514.2700 10.57 11212.8764 11392.4222 11278.1703 11352.6489 11451.6871 11569.4561 10.57_549.2243m/z 549.2243 10.57 30098.9759 30892.5293 30351.9936 30853.5167 30696.5613 31171.7632 10.57_581.1738m/z 581.1738 10.57 4818.0277 4852.0768 4628.9472 4884.7441 4827.3153 4909.8406 10.57_590.2316n 571.2138 10.57 8663.1945 8872.4523 8585.4464 8775.4582 8907.4818 8915.3481 10.57_597.2125m/z 597.2125 10.57 2626.4231 2618.0662 2651.2623 2626.9132 2657.6542 2691.3298 10.57_611.2007m/z 611.2007 10.57 9588.4460 9423.7563 9417.6965 9651.3684 9613.5264 9806.5398 10.57_617.2149m/z 617.2149 10.57 3368.1972 3419.6928 3306.0466 3394.6145 3430.6510 3444.9475 10.57_621.1937m/z 621.1937 10.57 1309.7192 1402.0377 1325.8460 1346.0457 1381.7637 1350.3080 10.57_626.1735m/z 626.1735 10.57 4732.2941 4681.0255 4641.9345 4736.1984 4770.0507 4911.5804 10.57_679.1882m/z 679.1882 10.57 4035.3687 3874.0035 3952.6071 3895.1293 4023.1389 4061.1401 10.57_685.1972m/z 685.1972 10.57 3992.3277 4180.1043 4023.8012 4149.5624 4194.7946 4314.7102 10.57_695.1697m/z 695.1697 10.57 2201.5607 2287.0068 2181.9497 2303.4287 2371.8724 2371.1855 10.57_825.3861m/z 825.3861 10.57 850.1059 1398.2502 1095.7882 970.3431 1232.2710 1085.9723 10.57_847.3684m/z 847.3684 10.57 665.2568 993.4403 837.9043 910.3978 919.0542 926.8580 10.57_849.3844m/z 849.3844 10.57 926.1405 1783.1846 1278.0823 1405.9449 1437.2301 1341.3719 10.57_871.3779m/z 871.3779 10.57 1089.0102 2175.7408 1505.7749 1748.7490 1873.1137 1885.4430 10.57_917.3911m/z 917.3911 10.57 117.8856 294.9035 183.6127 173.2849 147.3438 225.8634 10.57_934.4086n 933.4213 10.57 679.6820 1163.4305 957.7565 757.2205 906.3308 939.9587 10.57_961.4709m/z 961.4709 10.57 799.0557 1367.3943 1058.3581 1095.3898 1177.5457 1097.7890 10.57_963.4904m/z 963.4904 10.57 2043.3706 3323.3879 2581.7975 2533.6394 2785.1577 2835.0104 10.57_983.4557m/z 983.4557 10.57 996.0860 1463.5386 1171.6346 1220.9892 1293.4756 1283.1864 10.57_985.4728m/z 985.4728 10.57 1704.0995 2861.5849 2243.5628 2377.1695 2374.2024 2381.9200 10.58_379.1569m/z 379.1569 10.58 1906.5693 1950.7148 1917.9729 1919.7112 1903.0830 1977.4604 10.58_429.2029m/z 429.2029 10.58 28440.7344 31458.6607 29006.7549 29679.5380 30018.1153 30403.1759 10.59_460.1601m/z 460.1601 10.59 3272.0946 3496.5164 3227.6515 3311.0165 3309.3728 3423.6249 10.59_497.1992m/z 497.1992 10.59 2727.7764 2686.1914 2665.1226 2728.8302 2783.2903 2784.2947 10.60_235.1322m/z 235.1322 10.60 536.3461 579.6339 572.8666 599.4488 619.1579 563.6883 C14H20O3 Heptyl 4-hydroxybenzoate 17879 MEDIUM 10.60_327.2151m/z 327.2151 10.60 556.4028 607.9283 579.4332 585.1381 590.0559 609.3291 10.61_343.2169m/z 343.2169 10.61 1198.8781 1315.1451 1246.9620 1241.8298 1270.4515 1295.5583 10.61_431.1365m/z 431.1365 10.61 3949.0688 4473.6878 4012.1008 4266.1374 4254.2823 4328.5852 10.61_541.2645m/z 541.2645 10.61 129230.0580 144613.6133 138693.9884 142184.1416 147669.7833 147363.5718 10.61_585.2211m/z 585.2211 10.61 1667.6607 1696.7221 1659.7525 1720.0480 1733.5120 1700.6007 10.61_605.2208m/z 605.2208 10.61 1873.0541 1853.2550 1899.3478 1953.4568 1989.5384 1950.0360 10.61_609.2504m/z 609.2504 10.61 11231.4471 11314.8085 11193.1215 11514.4356 11501.6514 11653.1095 10.61_640.1826m/z 640.1826 10.61 5008.7790 5073.1979 4879.1215 5052.2216 5052.4616 5169.3067 10.61_650.2480n 631.2302 10.61 4513.3310 4623.3149 4526.9799 4662.6251 4745.9969 4745.1622 10.61_651.1792m/z 651.1792 10.61 2208.8739 2160.0633 2126.4674 2266.4429 2217.7216 2238.2928 10.61_657.2113m/z 657.2113 10.61 4609.6900 4644.3426 4516.7372 4665.6676 4614.4217 4822.3845 10.61_671.2176m/z 671.2176 10.61 5879.8395 5921.9849 5872.6405 6039.9806 5971.0185 6148.2888 10.61_677.2347m/z 677.2347 10.61 2553.3506 2393.6689 2385.7221 2486.5090 2474.7333 2501.9182 10.61_739.2029m/z 739.2029 10.61 1524.3494 1474.1452 1461.6782 1571.3086 1561.7783 1535.0400 10.61_745.2147m/z 745.2147 10.61 1435.0145 1566.1304 1483.1381 1450.0376 1525.4699 1582.7706 10.61_817.1709n 798.1530 10.61 463.0386 654.6759 473.5986 605.4818 521.8164 574.9487 10.61_839.1258m/z 839.1258 10.61 234.2467 191.5888 190.0198 225.2929 241.2057 309.2340 10.61_909.4013m/z 909.4013 10.61 1567.3932 2980.0446 1933.1375 2318.7091 2447.3471 2542.2413 10.61_931.3925m/z 931.3925 10.61 903.5235 1999.0672 1313.9060 1622.6808 1597.3703 1689.3330 10.61_971.4487m/z 971.4487 10.61 266.7630 599.0925 331.4899 374.8550 414.7829 440.8541 10.61_993.4411m/z 993.4411 10.61 437.2589 1068.7570 648.6202 665.6453 795.3758 817.8814 10.62_518.2485m/z 518.2485 10.62 1001.0498 1026.0422 959.6698 1033.6357 1001.0614 1003.3270 10.62_599.2207m/z 599.2207 10.62 4818.4287 4669.9138 4708.3725 4789.0014 4746.4369 4814.1076 10.62_693.1914m/z 693.1914 10.62 2120.1007 1970.4271 2014.6653 2070.1632 2053.8391 2114.3123 10.62_755.1661m/z 755.1661 10.62 2088.9174 2042.4191 1949.8011 1948.1294 1981.9966 2123.4972 10.62_803.1841m/z 803.1841 10.62 473.0464 663.5450 497.8042 626.2078 537.5122 560.8739 10.62_875.2023m/z 875.2023 10.62 378.4683 353.1241 233.1906 322.1737 384.3151 377.7876 10.62_893.4033m/z 893.4033 10.62 1160.6977 2137.2246 1534.1731 1670.9280 1711.7691 1701.4302 10.63_290.1375m/z 290.1375 10.63 608.1309 639.0993 583.7030 583.0312 636.1108 625.6571 10.63_323.1557m/z 323.1557 10.63 1700.2761 1793.9870 1688.1103 1776.4957 1798.8174 1719.4486 C20H21FN2O Escitalopram Escitalopram 36791 MEDIUM 10.64_287.6106m/z 287.6106 10.64 6109.6710 6967.5012 6399.0098 6646.7575 6721.2673 6629.7444 10.64_337.0782m/z 337.0782 10.64 641.9924 628.4968 685.0232 652.8414 770.3765 682.4758 10.64_381.1391m/z 381.1391 10.64 6708.6231 7204.4239 6791.8450 6918.9584 6995.4662 7139.9082 C22H23ClN2O2 Loratadine Loratadine HMDB05000 HIGH 10.64_543.2070m/z 543.2070 10.64 31391.1748 34945.1908 33276.4852 33427.1826 34547.0895 34867.3001 10.65_622.3199m/z 622.3199 10.65 2027.4614 2269.7153 2229.8525 2307.8236 2304.7177 2329.1602 10.66_202.9576m/z 202.9576 10.66 810.7856 744.4014 787.1078 755.6314 719.7328 771.0762 10.66_241.1411m/z 241.1411 10.66 709.8785 658.1089 646.0751 691.0654 678.7391 654.2746 10.66_301.1630m/z 301.1630 10.66 2141.1991 2033.9649 2012.9224 2033.4673 2057.7510 2042.3337 10.66_451.1970m/z 451.1970 10.66 22946.8686 25220.6908 23581.1565 23892.0112 24246.3874 24572.0184 10.67_411.1998m/z 411.1998 10.67 12306.1160 13118.8354 12520.4687 12743.9304 12951.9141 13006.2155 C28H28O3 Adapalene 31174 MEDIUM 10.67_467.1916m/z 467.1916 10.67 31047.8562 34857.7712 32677.9777 33281.6857 34074.5939 34040.6612 10.67_489.1742m/z 489.1742 10.67 4508.7657 4635.9901 4591.8351 4773.8836 4769.1464 4895.7348 10.67_551.1518m/z 551.1518 10.67 1321.3625 1282.4074 1336.2294 1352.5295 1305.5959 1408.8203 10.67_557.1815m/z 557.1815 10.67 3869.5432 3943.9878 3970.2207 3964.9083 3973.8313 3984.9429 10.68_329.1596m/z 329.1596 10.68 47236.9214 51319.4991 48578.0827 49231.9559 50318.9062 50498.9773 10.68_433.2065m/z 433.2065 10.68 55923.0534 60784.6633 57533.0482 58287.8348 59185.9613 59308.1788 10.68_455.1891m/z 455.1891 10.68 6230.1774 6343.4191 6400.9015 6286.3555 6399.9124 6499.7084 10.68_638.3149m/z 638.3149 10.68 1933.8549 2178.1472 2064.7796 2054.3577 2223.6381 2239.1339 10.68_749.3903m/z 749.3903 10.68 716.8704 771.8042 696.1111 766.9593 747.2959 710.7632 10.68_877.4004m/z 877.4004 10.68 232.7164 520.0837 324.7943 322.8285 347.4636 380.4260 10.69_183.1377m/z 183.1377 10.69 291.9336 340.8281 294.3820 319.9683 314.2479 302.1034 C11H20O2 Undecylenic acid 35045 MEDIUM 10.69_239.0828m/z 239.0828 10.69 4522.3017 4339.2586 4347.4091 4500.3480 4397.5078 4509.8854 10.69_262.6188m/z 262.6188 10.69 656.7166 702.9956 654.7038 740.5736 808.4504 708.1369 10.69_263.1159m/z 263.1159 10.69 503.1540 568.2868 460.3864 522.4322 624.7353 542.7761 10.69_407.1896m/z 407.1896 10.69 4445.3070 4765.1371 4540.5376 4671.1118 4652.5574 4677.7242 10.69_474.0842m/z 474.0842 10.69 922.9403 959.9523 998.3731 920.2599 1007.3826 939.5467 10.69_525.2663m/z 525.2663 10.69 12545.5324 13733.3587 13341.0549 13326.3320 13923.5106 14087.3017 10.69_577.2573m/z 577.2573 10.69 3934.9566 3914.6331 3991.8197 3980.7207 4075.7181 4142.0468 10.69_593.2475m/z 593.2475 10.69 1733.7742 1687.9829 1671.7043 1756.6383 1768.5135 1741.3530 10.69_839.4349m/z 839.4349 10.69 237.2257 545.6963 467.9473 345.8597 466.5228 400.3246 10.70_227.1276m/z 227.1276 10.70 5966.7221 6023.3835 5704.8866 5904.9231 5858.8216 5979.7527 10.70_239.5843m/z 239.5843 10.70 446.8056 473.9911 474.4407 505.7952 517.5100 496.0552 10.70_249.1094m/z 249.1094 10.70 843.9301 777.0844 759.0911 770.7223 789.9115 771.1780 10.70_281.1715m/z 281.1715 10.70 599.8138 580.9128 580.9776 567.9213 533.5497 593.9659 10.70_403.1956m/z 403.1956 10.70 9652.5423 9913.6916 9436.2685 9736.0554 9768.9500 9862.0362 10.71_185.0598m/z 185.0598 10.71 194.1106 219.8272 199.7329 230.1653 235.4712 213.5588 10.71_225.1484m/z 225.1484 10.71 4419.1779 3438.2302 3817.8246 3933.5786 3830.1301 3768.7720 C13H24O4 "1,11-Undecanedicarboxylic acid" Tridecanedioic acid HMDB02327 HIGH 10.71_251.1626m/z 251.1626 10.71 614.1648 606.6614 561.6073 569.1863 592.8325 594.2979 10.71_311.0799m/z 311.0799 10.71 203.4829 178.1074 179.9746 189.0353 177.1233 158.7742 10.71_378.1006m/z 378.1006 10.71 13982.2504 16389.5328 14664.9848 16675.3337 17831.8484 17101.9480 10.71_427.1954m/z 427.1954 10.71 17870.5367 19343.4222 18319.8885 18230.8728 18523.6748 19033.7046 10.71_495.1849m/z 495.1849 10.71 2632.0707 2669.3896 2711.6684 2608.1957 2638.4172 2691.0915 10.71_519.2106m/z 519.2106 10.71 6960.8105 7107.5595 6835.2071 7015.7360 6901.6887 6993.3562 10.71_527.1041m/z 527.1041 10.71 318.4579 273.0496 318.6484 371.7716 302.6959 328.4269 10.71_583.2395m/z 583.2395 10.71 1537.5806 1489.4602 1544.4256 1481.6380 1568.8174 1580.4487 10.72_216.9757m/z 216.9757 10.72 494.7376 410.9154 427.9474 417.3217 434.1311 418.9234 10.72_464.2990m/z 464.2990 10.72 1034.5687 1155.7936 1084.6452 1001.1710 1063.4056 1134.0126 10.74_214.1440m/z 214.1440 10.74 284.1776 306.7840 258.8460 262.0175 263.2286 299.3846 10.74_255.0658m/z 255.0658 10.74 456.5139 404.1917 406.0788 439.9672 390.9850 403.8343 10.74_273.2015m/z 273.2015 10.74 530.7368 583.8976 522.0593 489.1630 537.0929 557.6846 10.74_313.1640m/z 313.1640 10.74 5776.9652 5745.1106 5659.4620 5672.6865 5749.6811 5754.8522 10.74_350.1638m/z 350.1638 10.74 8337.0031 8617.0403 8274.8782 8349.0620 8481.4758 8523.8175 10.74_949.3932m/z 949.3932 10.74 196.8693 459.8369 319.8280 275.2471 351.5456 411.3857 10.75_185.1166m/z 185.1166 10.75 263.9390 211.7412 254.7496 254.3793 258.4279 237.5002 10.75_387.2359m/z 387.2359 10.75 775.8167 877.5798 772.7709 790.5460 791.8476 816.0725 10.75_991.4363m/z 991.4363 10.75 858.7542 1637.1922 1137.9928 1196.2755 1289.6804 1264.5713 10.76_541.2640m/z 541.2640 10.76 186628.6515 213390.9107 204380.9496 204521.9533 216067.6604 215431.7375 10.76_541.4571m/z 541.4571 10.76 2713.8582 4081.4210 3196.7953 2841.7248 3338.1753 3942.0122 10.76_563.2384m/z 563.2384 10.76 1707.6445 1718.1042 1785.3843 1714.7174 1790.4056 1762.2527 10.76_599.2250m/z 599.2250 10.76 7240.7268 7293.3266 7357.1876 7286.4968 7366.3297 7432.6992 10.76_605.2282m/z 605.2282 10.76 2464.2992 2555.0030 2536.8341 2503.2534 2549.2900 2522.2461 10.76_609.2497m/z 609.2497 10.76 15011.0761 14987.2610 15198.0762 15120.1630 15443.9033 15446.3866 C37H40O9 Resiniferatoxin MEDIUM 10.76_625.2141m/z 625.2141 10.76 4282.4195 4217.7952 4347.1424 4318.6635 4402.9164 4391.8478 10.76_650.2490n 631.2312 10.76 6843.4745 7087.2558 7018.1995 7067.2429 7131.2041 7262.0736 10.76_651.1769m/z 651.1769 10.76 3572.2162 3463.1470 3532.4340 3480.2007 3499.4137 3525.0310 10.76_657.2118m/z 657.2118 10.76 8998.7612 10073.2907 9655.3110 9923.8932 9848.3126 10264.9564 10.76_671.2190m/z 671.2190 10.76 4310.3609 4492.9729 4497.2575 4430.5704 4561.9834 4575.0291 10.76_677.2325m/z 677.2325 10.76 3777.6475 3692.5567 3700.2696 3830.9202 3832.7455 3815.5423 10.76_681.2012m/z 681.2012 10.76 1423.7042 1543.4343 1513.9130 1478.7398 1577.1220 1547.5868 10.76_686.1840m/z 686.1840 10.76 2722.0152 3130.5889 2941.3186 3000.5411 2903.9885 2993.5265 10.76_693.1973m/z 693.1973 10.76 2453.6030 2417.8614 2460.5141 2478.7962 2502.1895 2594.8070 10.76_739.2019m/z 739.2019 10.76 1634.1430 1623.3384 1635.2449 1671.0376 1713.5077 1677.5609 10.76_745.2156m/z 745.2156 10.76 1759.6900 1809.2291 1742.8989 1830.9876 1792.5248 1958.8047 10.76_754.1656m/z 754.1656 10.76 1058.0321 1083.4820 1075.7139 1071.0724 1065.1255 1144.2269 10.76_785.1532m/z 785.1532 10.76 1116.7577 1226.0611 1038.3533 1239.4669 1154.8779 1254.7216 10.76_798.1355m/z 798.1355 10.76 164.8786 244.1260 247.9793 279.2066 180.0932 281.9193 10.76_800.1464m/z 800.1464 10.76 217.7985 189.8842 213.0198 205.5876 238.4168 234.7572 10.76_828.1392m/z 828.1392 10.76 132.5483 125.5592 136.5873 92.7655 136.4660 153.2412 10.76_849.1302m/z 849.1302 10.76 235.0155 293.4879 302.3840 233.1430 271.8857 298.4591 10.76_853.1466m/z 853.1466 10.76 390.2123 378.6287 366.2161 282.2450 346.3188 342.2332 10.76_875.1817m/z 875.1817 10.76 432.2415 494.7879 481.0944 499.7163 479.2304 431.8680 10.76_997.4389m/z 997.4389 10.76 230.5716 587.1405 405.6026 391.6570 417.3213 466.3211 10.77_209.0848m/z 209.0848 10.77 329.0527 286.8083 253.2767 433.2497 280.9437 251.2893 C8H18O4S 2-Ethyl-1-hexanol sulfate MEDIUM 10.77_539.2495m/z 539.2495 10.77 170518.4830 197076.4151 188425.8269 187953.2921 199490.4297 199162.3779 10.77_539.4419m/z 539.4419 10.77 2554.0734 3894.5246 2975.0993 2693.5148 3108.3132 3803.6954 10.77_561.2296m/z 561.2296 10.77 2598.0105 2607.0646 2702.1650 2624.1877 2708.3020 2644.3238 10.77_597.2116m/z 597.2116 10.77 2746.2595 2709.9854 2746.9966 2746.7084 2766.4831 2768.2958 10.77_603.2156m/z 603.2156 10.77 6853.2837 7087.1397 7034.8478 7098.6213 7194.8690 7208.2341 10.77_607.2354m/z 607.2354 10.77 12961.7228 12847.8816 13170.8051 12964.6465 13178.3947 13319.3120 10.77_623.2009m/z 623.2009 10.77 3707.8336 3725.9392 3885.3812 3837.7113 3965.9300 3934.3233 10.77_638.1658m/z 638.1658 10.77 10629.3499 11082.4273 11180.0165 11055.8674 11231.5810 11438.4038 10.77_648.2386n 629.2208 10.77 6472.1107 6694.9436 6614.8106 6728.0495 6644.7485 6710.2869 10.77_655.2152m/z 655.2152 10.77 1669.2361 1582.7719 1575.6933 1613.7829 1601.0596 1599.1339 10.77_669.2070m/z 669.2070 10.77 4659.2674 4787.8475 4678.9177 4970.7499 4949.8039 4926.7264 10.77_675.2200m/z 675.2200 10.77 3067.1448 2862.8979 2967.7344 2931.4235 2947.9915 2938.5629 10.77_684.1725m/z 684.1725 10.77 1017.0663 1111.5364 1074.3610 1037.0201 1092.0483 1131.8482 10.77_695.1940m/z 695.1940 10.77 1428.4192 1586.9317 1466.0622 1559.3125 1493.8683 1523.7758 10.77_717.1647m/z 717.1647 10.77 1280.2667 1271.7844 1223.0610 1216.9399 1262.4704 1375.2060 10.77_738.1887n 719.1708 10.77 2253.4196 2136.1497 2260.7938 2222.9013 2184.8786 2196.4109 10.77_759.1717m/z 759.1717 10.77 1179.3595 1140.5073 1149.3590 1120.0775 1225.3389 1133.1716 10.77_779.1425m/z 779.1425 10.77 819.9322 807.4834 839.1775 827.3644 798.0944 856.4198 10.77_794.1231m/z 794.1231 10.77 797.0601 772.9810 888.6109 854.8741 870.6624 931.0004 10.77_801.1656m/z 801.1656 10.77 743.3602 788.5515 779.6100 806.4748 792.6974 796.0954 10.77_805.1708m/z 805.1708 10.77 879.1759 918.3193 754.5208 921.7754 906.0997 831.3695 10.77_811.1853m/z 811.1853 10.77 449.9330 472.3329 467.5279 433.0074 440.9453 423.0765 10.77_821.1469m/z 821.1469 10.77 395.7990 436.5075 464.6889 336.1249 384.7857 415.9158 10.77_833.1731m/z 833.1731 10.77 344.9625 418.1258 426.0763 344.4214 363.6736 428.7881 10.77_847.1239m/z 847.1239 10.77 350.4382 407.0735 381.9389 360.3340 372.9608 370.0516 10.77_969.4413m/z 969.4413 10.77 407.2038 1195.4354 796.8399 915.4005 939.6209 970.2392 10.78_523.2524m/z 523.2524 10.78 5964.0954 6502.3443 6150.5359 6184.1183 6314.2419 6462.9470 10.78_774.1371m/z 774.1371 10.78 439.3585 330.3212 399.1714 387.3907 375.9370 392.3482 10.78_891.3913m/z 891.3913 10.78 695.6926 1520.9461 1062.6065 1186.5366 1177.7904 1214.4406 10.78_951.4155m/z 951.4155 10.78 183.9173 648.1994 462.1025 399.9966 461.0263 569.6813 10.78_955.4139m/z 955.4139 10.78 98.4203 349.4713 260.4264 290.0257 330.7669 301.8656 10.78_973.4454m/z 973.4454 10.78 893.1772 1927.5078 1161.6494 1345.2459 1667.2391 1566.3577 10.79_215.1278m/z 215.1278 10.79 2385.8671 2047.2639 2119.6781 2242.5712 2086.2610 2107.3109 10.79_237.1115m/z 237.1115 10.79 574.1955 441.9197 554.0959 502.9478 502.6076 517.1520 10.79_483.2551m/z 483.2551 10.79 4705.9719 5070.6792 4847.6477 4923.7275 4866.3847 5041.0920 10.79_587.2294m/z 587.2294 10.79 1871.1928 1886.8018 1897.2462 1961.7984 1916.8056 1999.7894 10.79_953.4174m/z 953.4174 10.79 284.9681 650.7578 471.2411 367.3516 468.2717 597.9285 10.80_209.1163m/z 209.1163 10.80 347.9149 337.0769 333.3154 427.7175 347.1052 327.5851 10.80_213.0544m/z 213.0544 10.80 737.6038 779.4257 750.5621 764.7204 743.4019 777.1688 C13H10O3 3-Phenoxybenzoic acid HMDB41807 3739-38-6 MEDIUM 10.80_407.2783m/z 407.2783 10.80 724.5487 899.4351 747.5031 777.6485 827.0269 791.4339 C24H40O5 Cholic acid Cholic acid 16359 MEDIUM 10.80_497.2346m/z 497.2346 10.80 7245.4712 7614.4987 7324.7230 7341.2423 7256.4813 7478.2128 10.80_929.4258m/z 929.4258 10.80 604.2928 1721.8686 1034.7316 1156.1042 1276.3422 1079.1984 10.81_269.1733m/z 269.1733 10.81 343.3961 371.1059 381.7872 413.6893 363.3770 391.5395 10.81_290.1415m/z 290.1415 10.81 164.7198 202.2033 162.0765 192.8346 199.3360 202.6906 10.81_389.1806m/z 389.1806 10.81 44582.9647 48717.3523 45925.1416 46542.4898 47075.0032 47337.0312 10.81_429.1841m/z 429.1841 10.81 10985.0116 11967.5203 11518.8940 11686.9330 11880.9905 12055.4596 10.81_451.1648m/z 451.1648 10.81 2423.3293 2632.9519 2464.4761 2532.5428 2533.0672 2633.5543 10.81_473.1349m/z 473.1349 10.81 848.8986 879.3054 865.9361 924.8285 902.1978 881.1895 10.81_483.1847m/z 483.1847 10.81 1063.5298 1079.4774 1148.7874 1055.7397 1041.6811 1031.9778 10.82_183.1380m/z 183.1380 10.82 571.4979 587.6154 583.5522 587.9236 600.7131 577.6627 C11H20O2 Undecylenic acid 35045 HIGH 10.82_295.1250m/z 295.1250 10.82 2649.7710 2686.0077 2645.0871 2708.6555 2609.3542 2697.7640 C18H20N2S Methdilazine 774910 MEDIUM 10.82_309.1736m/z 309.1736 10.82 2734.4336 2851.7333 2611.3992 2763.8227 2695.9588 2821.9590 10.82_373.0956m/z 373.0956 10.82 623.8893 680.2188 637.8227 653.9208 660.8594 652.4999 10.82_463.2316m/z 463.2316 10.82 10510.0379 11303.8226 10887.1395 11076.6193 11034.5853 11297.4527 10.83_241.1403m/z 241.1403 10.83 359.2796 351.3924 345.7564 374.8470 356.3177 330.4297 10.83_317.1591m/z 317.1591 10.83 4033.6331 4278.8387 4158.7220 4279.3041 4226.0785 4257.6869 10.83_535.3021m/z 535.3021 10.83 3344.3064 3507.1112 3425.9892 3397.8391 3347.6310 3388.1682 10.83_569.2379m/z 569.2379 10.83 18440.5778 19013.7181 19123.5294 19237.0479 19121.9658 19345.0132 10.84_283.1868m/z 283.1868 10.84 461.2492 521.7842 502.1074 500.6096 471.0072 460.5845 10.84_442.1883m/z 442.1883 10.84 27055.5527 30347.5669 28411.1097 29022.3623 29819.0170 30136.3200 10.85_235.1327m/z 235.1327 10.85 147.2216 198.7854 213.0653 191.5326 204.4316 167.1180 10.85_255.1583m/z 255.1583 10.85 1021.7863 1053.6970 1050.7346 1041.7324 1089.6918 1085.2256 10.85_505.2619m/z 505.2619 10.85 9042.8430 9828.6170 9483.2383 9484.5122 9522.1294 9667.5991 10.86_262.6183m/z 262.6183 10.86 160.4205 150.8913 155.7459 152.0151 167.7334 180.2337 10.86_276.1264m/z 276.1264 10.86 161.0973 169.7060 170.7350 148.9075 184.0434 154.7169 10.86_377.2117m/z 377.2117 10.86 3218.0210 3510.0349 3408.3567 3352.1347 3362.5894 3385.7139 10.86_385.1680m/z 385.1680 10.86 24417.7052 26948.3202 25235.1102 25821.6704 25684.4863 26406.6493 10.87_191.1068m/z 191.1068 10.87 269.7051 313.6870 278.0158 292.0572 289.9977 304.0027 10.87_193.1221m/z 193.1221 10.87 299.2449 335.8456 294.1611 332.4008 303.6337 350.9025 C12H18O2 Hexylresorcinol MEDIUM 10.87_199.1325m/z 199.1325 10.87 244.5173 181.6969 219.2895 232.7813 200.1842 214.7885 10.87_259.0996m/z 259.0996 10.87 697.6709 744.9055 727.0386 751.1776 696.0889 707.5966 C15H18O5 Coriamyrtin MEDIUM 10.87_667.2865m/z 667.2865 10.87 1429.4339 1520.6571 1466.8283 1457.3372 1477.1327 1473.5276 10.87_699.3447m/z 699.3447 10.87 1051.9837 1211.7206 1067.7568 1130.7157 1169.2510 1144.0050 10.87_702.3531m/z 702.3531 10.87 928.0988 1104.0683 859.8451 971.0855 1010.6861 1018.7368 10.88_421.1648m/z 421.1648 10.88 7299.7756 7949.3845 7525.2970 7770.8708 7567.2790 7722.2836 10.88_423.1547m/z 423.1547 10.88 2468.5193 2621.8146 2515.9726 2521.3388 2495.4695 2555.5833 10.89_301.1146m/z 301.1146 10.89 3093.8816 3429.8559 3171.6685 3344.9383 3349.2595 3269.2508 10.89_556.1486m/z 556.1486 10.89 3733.9488 3864.5431 3880.5724 3962.0878 3932.2276 3966.6818 10.89_640.3248m/z 640.3248 10.89 1237.5474 1311.3071 1248.9614 1274.8710 1314.2077 1333.7268 10.90_114.0271m/z 114.0271 10.90 75.9295 103.0471 98.8792 91.9926 73.0093 100.8814 10.90_305.1597m/z 305.1597 10.90 12864.7101 13925.5451 13157.5104 13469.4681 13584.2419 13717.3521 10.90_411.1986m/z 411.1986 10.90 35658.1437 39441.0828 37269.8457 37970.3904 38274.6331 38584.7230 10.90_541.1576m/z 541.1576 10.90 580.5138 451.9598 517.4095 550.1594 499.9147 498.0974 10.90_739.2818m/z 739.2818 10.90 390.8327 644.5992 632.6137 746.4982 673.5160 642.7813 10.90_791.3444m/z 791.3444 10.90 582.6009 877.7473 661.1938 730.9481 754.9148 826.7899 10.90_813.3232m/z 813.3232 10.90 567.2596 863.8282 674.4124 750.3118 776.7757 759.3008 10.91_194.0377m/z 194.0377 10.91 326.0422 375.8658 359.7290 353.2223 324.4687 377.3106 10.91_203.1068m/z 203.1068 10.91 1146.7161 1269.9824 1217.8854 1223.0008 1253.1800 1256.8544 10.91_227.1277m/z 227.1277 10.91 7495.8794 7575.5924 7403.8403 7548.9732 7445.3726 7711.5491 10.91_249.1105m/z 249.1105 10.91 1954.5809 1835.1922 1955.1983 1998.0273 1980.4013 1933.9819 10.91_259.1515m/z 259.1515 10.91 631.5714 657.2548 608.7784 688.7192 683.3717 661.3346 10.91_379.1388m/z 379.1388 10.91 22990.1013 25124.7233 24037.0069 24141.2915 23914.0306 24557.9384 10.91_427.1959m/z 427.1959 10.91 15076.8511 16407.3954 15690.9330 15840.4755 15826.0712 15915.1582 10.91_447.1257m/z 447.1257 10.91 5633.2280 5695.7645 5680.4031 5721.0664 5501.5634 5638.5481 10.91_469.1226m/z 469.1226 10.91 1938.4072 2026.4730 2001.5805 2027.3038 1963.6215 1994.8630 10.91_487.0585m/z 487.0585 10.91 310.6167 365.2063 374.2630 349.9261 388.6104 337.2886 10.91_487.2520m/z 487.2520 10.91 10426.8309 11218.5685 10672.9926 11063.0592 10808.3194 11059.1417 10.91_509.0956m/z 509.0956 10.91 1329.3738 1408.5764 1375.5733 1404.9637 1330.5958 1298.5808 10.91_515.1134m/z 515.1134 10.91 1923.5700 1992.9102 1975.8688 2033.4756 1839.3733 1992.6233 10.91_524.0620m/z 524.0620 10.91 1037.8075 1091.6536 979.1121 953.6229 1054.3391 1054.6728 10.91_577.0827m/z 577.0827 10.91 642.4026 585.9714 546.0300 560.4638 553.5438 606.7965 10.91_759.2804m/z 759.2804 10.91 664.8133 973.8318 824.4933 833.7809 830.3132 843.7732 10.91_781.2705m/z 781.2705 10.91 1329.4894 2072.8719 1630.1769 1930.5350 1756.5535 1906.7447 10.91_829.3175m/z 829.3175 10.91 156.3139 514.8359 370.3969 337.8054 356.5630 385.0670 10.92_321.1762m/z 321.1762 10.92 1815.6250 1876.6256 1805.2172 1844.8562 1832.4677 1915.3159 10.92_600.2721m/z 600.2721 10.92 6040.2812 6400.9396 6345.5774 6370.2924 6375.3631 6478.8961 10.93_216.1310m/z 216.1310 10.93 28.9881 87.1469 68.2291 35.9762 54.2804 42.1378 10.93_335.6478m/z 335.6478 10.93 195.4757 214.3207 179.8212 207.8963 197.7967 217.0872 10.94_213.1483m/z 213.1483 10.94 4072.4951 3478.4426 3650.1942 3924.8497 3722.0460 3755.1158 10.94_262.1433m/z 262.1433 10.94 287.7772 338.1088 283.2701 325.2602 312.9654 312.7293 10.94_262.6188m/z 262.6188 10.94 315.8661 254.2966 242.3416 288.3613 307.0917 285.6179 10.94_329.1596m/z 329.1596 10.94 26078.9637 28020.4871 26967.6284 27321.1003 27578.8641 27582.0146 10.94_379.2102m/z 379.2102 10.94 503.6142 575.6745 493.3988 567.1900 598.7824 505.1291 10.96_226.1442m/z 226.1442 10.96 760.5896 845.7078 768.8261 850.9492 811.2296 856.2014 10.96_251.0946m/z 251.0946 10.96 4444.2976 3542.4060 3948.2076 5910.7955 4594.9776 3763.5721 10.97_177.1637m/z 177.1637 10.97 72.5888 108.0196 117.7943 125.4625 88.4926 119.4815 10.97_184.1333m/z 184.1333 10.97 139.6723 168.4257 143.8263 145.3636 143.6134 151.9135 10.97_199.1326m/z 199.1326 10.97 365.7777 281.9513 278.4262 330.1570 293.3473 297.2467 10.97_263.1242m/z 263.1242 10.97 1036.4020 1077.6569 995.5491 1078.5255 1011.8374 1030.5625 10.97_497.1146m/z 497.1146 10.97 2870.1596 2765.7270 2800.1850 2876.5805 2850.6606 2899.9166 10.97_503.1319m/z 503.1319 10.97 1784.6110 1852.7634 1913.0675 1801.0136 1807.6464 1881.5358 10.97_544.1163m/z 544.1163 10.97 1009.1365 1054.9687 1020.6862 1034.8521 940.5307 1040.7219 10.97_719.2844m/z 719.2844 10.97 590.8199 740.5916 589.2015 760.6697 748.1708 814.4264 10.98_323.0916m/z 323.0916 10.98 1470.3289 1529.9919 1473.6289 1467.7090 1449.4867 1426.7541 10.98_367.1582m/z 367.1582 10.98 377361.7812 403235.4259 391952.0005 397108.4155 404886.9589 405565.7533 C19H28O5S Dehydroepiandrosterone sulfate Dehydroepiandrosterone sulfate 16814 MEDIUM 10.98_367.3168m/z 367.3168 10.98 10148.1471 12083.5383 10313.4952 10164.6389 10467.0040 11834.0743 10.98_407.2786m/z 407.2786 10.98 7510.7821 7846.8816 7541.4083 7692.3858 7832.6856 7934.9951 C24H40O5 Cholic acid Cholic acid 16359 HIGH 10.98_435.1427m/z 435.1427 10.98 15796.2679 15846.4207 15522.7239 15786.8247 15725.5211 15898.0843 10.98_475.2460m/z 475.2460 10.98 2901.5640 2938.4705 2798.3034 2927.5092 2905.0828 2961.1996 10.98_483.2561m/z 483.2561 10.98 6353.0661 6894.7953 6608.3423 6772.6662 6642.7682 6852.6307 10.98_581.2658m/z 581.2658 10.98 4279.0347 4383.8045 4435.6982 4504.0302 4389.2654 4485.1348 10.98_757.3028m/z 757.3028 10.98 3003.0361 4150.4307 3528.4312 3952.4680 3864.8202 3993.7420 10.98_797.3984m/z 797.3984 10.98 258.5909 532.8414 362.2013 432.4594 386.9201 464.5689 10.98_819.2839m/z 819.2839 10.98 429.1441 668.4412 481.3991 510.7487 424.6450 558.9852 10.98_844.3135n 825.2956 10.98 514.1167 1092.6214 623.8549 821.2768 873.5161 872.3935 10.98_874.4245n 873.3972 10.98 282.2277 800.7015 342.9371 522.5613 437.9289 627.7217 10.98_901.3936m/z 901.3936 10.98 615.9604 1090.2180 841.3202 897.9415 914.9197 1051.0707 10.98_96.9601m/z 96.9601 10.98 700.8350 676.6575 693.1801 664.0598 663.2088 660.0240 H2O4S Sulfuric acid Trichilin A 26836 MEDIUM 10.99_201.1123m/z 201.1123 10.99 264.0192 249.3715 250.2456 260.8878 247.3819 273.8562 C10H18O4 Sebacic acid Sebacic acid HMDB00792 MEDIUM 10.99_227.1636m/z 227.1636 10.99 1145.9100 1150.6836 1069.4901 1110.2756 1138.4614 1108.3920 10.99_271.1535m/z 271.1535 10.99 12114.4054 12473.0543 11990.0649 12421.1036 12107.5059 12504.0001 10.99_281.1415m/z 281.1415 10.99 4047.6243 4051.8972 3991.5109 4057.7823 4171.2671 4125.9200 10.99_293.1350m/z 293.1350 10.99 1969.3657 1958.7203 1945.9701 1937.6591 1881.8888 2035.4366 10.99_335.2204m/z 335.2204 10.99 1334.2773 1419.4150 1288.4205 1358.3869 1383.4332 1473.9752 10.99_343.2085m/z 343.2085 10.99 2237.5522 2183.1322 2359.0253 2229.1081 2245.1858 2313.7488 10.99_511.2537m/z 511.2537 10.99 33593.8518 37298.7578 35260.9556 35435.4977 35858.5281 36256.0413 10.99_533.2170m/z 533.2170 10.99 12445.7329 13217.3632 12672.8278 12745.9356 12911.4890 12957.9888 10.99_579.2402m/z 579.2402 10.99 3338.0002 3310.3487 3295.3603 3393.0101 3314.5514 3339.4452 10.99_641.2308m/z 641.2308 10.99 5203.8180 5498.3265 5363.1346 5596.2595 5554.4310 5537.4979 10.99_661.2543m/z 661.2543 10.99 1034.8436 1167.4142 1101.8271 1164.2597 1123.8152 1190.5407 10.99_879.4147m/z 879.4147 10.99 726.1632 1162.4037 870.1359 1022.8503 1004.9095 1090.1484 10.99_893.3764m/z 893.3764 10.99 238.0621 573.1942 329.3553 492.4589 423.2930 493.1830 11.00_251.1268m/z 251.1268 11.00 3043.5821 2897.7529 2984.5109 3474.6032 3307.7883 3035.0521 11.00_257.1465m/z 257.1465 11.00 282.5452 268.6762 247.8565 275.6423 267.5312 261.6562 11.00_393.0765m/z 393.0765 11.00 962.5873 1059.3135 1014.0879 1034.8260 1070.2590 1010.7161 11.00_453.2143m/z 453.2143 11.00 14060.0247 15641.7078 14531.2308 14812.6036 14837.9801 15008.4352 11.00_690.3049m/z 690.3049 11.00 409.5464 501.6887 424.1254 446.7508 418.5779 482.5883 11.01_309.1020m/z 309.1020 11.01 4380.2306 4726.5738 4471.3237 4466.5124 4447.8207 4596.1127 11.01_357.0601m/z 357.0601 11.01 495.3218 556.4845 549.9712 536.6100 517.2648 515.6880 11.02_367.2121m/z 367.2121 11.02 3773.0353 4270.3527 3663.3645 4084.9513 4005.2502 4177.1926 11.02_410.0411m/z 410.0411 11.02 2808.3141 3075.6934 2956.1314 2914.0986 2993.0976 2904.7277 11.03_223.1322m/z 223.1322 11.03 577.9348 514.7127 470.5334 490.5883 464.8320 490.7013 11.03_505.2632m/z 505.2632 11.03 11783.6496 13113.9657 12500.2609 12554.7109 12526.3393 12807.5900 11.04_670.3393m/z 670.3393 11.04 630.5554 773.1074 709.4266 694.6260 759.7931 817.1140 11.05_261.1120m/z 261.1120 11.05 714.0538 803.4798 761.0209 726.8081 709.8727 726.9096 11.05_349.1946m/z 349.1946 11.05 1564.6484 1699.7453 1660.0878 1637.4794 1611.7905 1626.3346 11.05_419.1972m/z 419.1972 11.05 6145.5548 6835.3322 6429.0021 6476.1400 6647.3202 6684.3846 11.06_260.1596n 241.1418 11.06 885.3843 877.7821 803.4384 932.5502 885.4381 867.1081 11.06_415.0690m/z 415.0690 11.06 237.0778 233.8919 254.9203 212.7322 235.1782 205.1417 11.06_415.1960m/z 415.1960 11.06 33699.6307 36745.7020 34558.3653 34940.2653 35298.0170 35605.6823 C24H32O4S Spironolactone Spironolactone 9241 MEDIUM 11.06_553.2598m/z 553.2598 11.06 2857.0495 3039.8708 2996.6507 3045.1233 3014.4132 3088.1451 11.06_561.2472m/z 561.2472 11.06 2134.2041 2239.2985 2220.6856 2228.6720 2259.3884 2226.4700 11.06_704.3730m/z 704.3730 11.06 958.7775 1281.8907 1085.9487 1259.9484 1128.7685 1212.4784 11.07_273.1663m/z 273.1663 11.07 982.0701 997.2614 1051.2861 1084.3091 1016.0078 1002.6335 11.07_287.6107m/z 287.6107 11.07 2648.0547 2975.4043 2828.0511 2849.4178 2920.3848 2892.2838 11.07_477.2303m/z 477.2303 11.07 4255.6651 4654.5853 4405.6776 4487.0044 4519.7593 4473.2382 11.07_629.3474m/z 629.3474 11.07 2953.9181 3381.3571 3176.6223 3186.7313 3180.4072 3186.2990 11.08_201.1480m/z 201.1480 11.08 342.8011 313.4460 362.1141 361.4149 346.9039 323.0048 11.08_377.1824m/z 377.1824 11.08 4990.4481 5416.3002 5198.1320 5128.2800 5154.3800 5213.5390 11.08_461.2183m/z 461.2183 11.08 5567.5029 6107.0561 5860.7096 5867.6846 5856.5388 6030.9680 C25H34O8 Hydrocortisone 21-hemisuccinate MEDIUM 11.08_565.2661m/z 565.2661 11.08 2498.4612 2527.9012 2548.1725 2565.6620 2638.8961 2587.1398 11.08_597.1983m/z 597.1983 11.08 1593.9118 1820.8128 1697.9303 1710.9000 1766.9911 1718.5493 11.08_735.3238m/z 735.3238 11.08 540.9153 813.1644 650.6189 628.2343 636.4331 722.8548 11.09_169.1221m/z 169.1221 11.09 542.2851 612.6920 573.4840 573.2315 602.3445 585.9014 C10H18O2 9-Decenoic acid Caproleic acid HMDB31003 HIGH 11.09_216.9743m/z 216.9743 11.09 443.0548 355.7955 389.1370 406.2113 380.0738 379.5814 11.09_413.1410m/z 413.1410 11.09 1383.9231 1392.6328 1403.9162 1374.7709 1406.5609 1352.8571 11.09_475.1163m/z 475.1163 11.09 1047.3526 1046.7659 970.9463 1016.2062 939.0107 951.6857 11.09_490.0780m/z 490.0780 11.09 534.8182 543.1312 462.7294 432.8749 486.0940 450.8890 11.09_713.2791m/z 713.2791 11.09 350.1079 505.0511 417.3516 447.7314 408.9109 414.6806 11.10_108.9884m/z 108.9884 11.10 185.2725 142.7807 144.5863 161.7243 152.5070 151.9456 11.10_343.1395m/z 343.1395 11.10 791.6354 770.8697 788.6240 797.1777 733.3142 797.3895 11.10_529.2636m/z 529.2636 11.10 10846.3665 11786.5890 11356.1164 11282.1151 11258.3768 11477.9639 11.11_183.1382m/z 183.1382 11.11 378.8482 347.1108 342.9747 402.9845 363.6768 342.4536 C11H20O2 Undecylenic acid 35045 MEDIUM 11.11_237.1472m/z 237.1472 11.11 293.7440 355.6800 321.0118 357.0239 341.6972 330.5763 11.11_245.1382m/z 245.1382 11.11 1180.3025 1288.2945 1210.3432 1237.6130 1280.7921 1264.1368 11.11_263.6269m/z 263.6269 11.11 1684.7004 1700.7752 1615.9680 1735.7024 1733.5233 1582.5373 11.11_276.1355m/z 276.1355 11.11 1867.1820 1934.8118 1863.5745 1943.3995 1832.7039 1968.9582 C14H21N3O4 Butralin MEDIUM 11.11_283.1182m/z 283.1182 11.11 1767.5840 1790.6775 1736.6625 1808.9729 1815.5890 1808.1808 11.11_295.1227m/z 295.1227 11.11 1697.1851 1861.3308 1744.3009 1758.6295 1748.4287 1790.8786 11.11_459.2224m/z 459.2224 11.11 6674.5801 7151.1195 6862.6957 6956.5821 6821.7102 7021.8072 11.11_464.2999m/z 464.2999 11.11 18694.3822 20577.1121 19240.3158 19803.0782 19792.0135 20129.1439 11.11_533.2736m/z 533.2736 11.11 3572.2129 3796.5993 3662.6256 3715.7983 3701.2520 3738.8807 11.11_535.2184m/z 535.2184 11.11 4339.3882 4903.4409 4676.0007 4577.7127 4576.9788 4634.0117 11.11_551.2398m/z 551.2398 11.11 9964.6238 10440.6337 10198.7643 10352.0846 10237.5346 10441.2462 11.11_583.3075m/z 583.3075 11.11 17105.9448 18533.4719 17947.3358 18351.0416 18532.1489 18642.9829 11.11_605.2875m/z 605.2875 11.11 3922.0915 4103.2038 4101.8332 4131.6219 4029.5040 3974.7842 11.12_257.1721m/z 257.1721 11.12 732.3353 693.4978 717.9357 740.0074 768.3959 723.8154 11.12_301.1775m/z 301.1775 11.12 2996.4333 3180.8143 3038.0512 3056.9390 3079.6465 3067.9567 11.12_309.1122m/z 309.1122 11.12 5750.5633 6044.1529 5758.2459 5931.5916 5850.1412 5964.4975 11.12_347.2421m/z 347.2421 11.12 385.6472 283.9678 355.0264 351.7107 318.6811 306.9928 11.12_483.1176m/z 483.1176 11.12 249.8224 322.9439 256.8290 321.4879 305.7132 315.5682 11.13_313.2017m/z 313.2017 11.13 51.4608 79.6608 51.7407 95.8629 107.8813 100.4329 11.13_479.2270m/z 479.2270 11.13 17601.8611 19556.0853 18464.1371 18683.7733 18883.4507 18983.9160 11.13_483.2567m/z 483.2567 11.13 12079.3678 13184.5391 12534.1644 12641.2375 13111.9637 12865.6357 11.13_521.2373m/z 521.2373 11.13 4480.7318 4923.9836 4672.8010 4721.9018 4744.0596 4780.3437 11.13_547.2255m/z 547.2255 11.13 8725.8646 9013.2798 8685.9444 8997.5871 8797.5433 8907.7205 11.14_249.1114m/z 249.1114 11.14 358.6816 335.8797 293.7993 373.6324 351.6529 341.0741 11.14_262.1437m/z 262.1437 11.14 428.9518 444.4516 408.0635 451.4590 453.1414 447.9536 11.14_305.0815m/z 305.0815 11.14 4195.2051 3338.3552 3844.3119 3885.6249 3718.3335 3591.5332 11.14_425.1820m/z 425.1820 11.14 5946.2143 6483.5805 6228.4936 6273.7824 6358.4082 6302.3902 11.15_256.9522m/z 256.9522 11.15 483.7542 377.5228 424.6233 386.6461 384.9406 387.2898 11.15_403.1976m/z 403.1976 11.15 7552.7140 7978.6154 7720.3536 7818.8707 7930.7627 7831.4299 11.16_187.1323m/z 187.1323 11.16 363.8110 246.8922 274.7458 329.5131 272.6568 290.7526 11.16_312.1267m/z 312.1267 11.16 4507.3080 4849.5326 4612.5761 4605.5815 4587.5228 4667.1826 11.16_339.1709m/z 339.1709 11.16 705.6755 684.4394 705.7924 690.7556 707.9793 744.8521 11.18_269.1716m/z 269.1716 11.18 356.4246 343.3426 367.8222 362.3304 388.6704 390.1925 11.18_514.2816m/z 514.2816 11.18 2934.2453 3249.5047 3079.9279 3202.2917 3314.4640 3325.9335 11.18_525.2683m/z 525.2683 11.18 39439.8889 43612.4158 42033.7693 42559.6909 43332.3597 44218.2414 11.18_593.2479m/z 593.2479 11.18 5538.3874 5654.1354 5664.2004 5729.0721 5817.5562 5650.7739 11.18_661.2064m/z 661.2064 11.18 4471.7650 4835.4299 4776.2078 4639.8373 4775.6154 4704.4352 11.19_379.1981m/z 379.1981 11.19 12353.6381 13603.3779 13075.2209 12978.6852 13309.0886 13162.1551 11.20_553.2291m/z 553.2291 11.20 4847.8151 5339.1978 5063.5963 5031.0771 5093.1194 5170.5189 11.20_575.2056m/z 575.2056 11.20 2503.3924 2708.1439 2561.9888 2696.8585 2604.2228 2659.1861 11.21_287.1514m/z 287.1514 11.21 1550.0501 1636.7745 1575.3816 1584.2284 1660.7742 1637.8532 11.21_643.3536m/z 643.3536 11.21 488.4605 557.7544 607.6472 588.7709 597.8054 638.1008 11.22_242.1751m/z 242.1751 11.22 3246.4448 2651.4426 2790.9509 2611.8725 2559.2766 2535.7241 11.22_273.1665m/z 273.1665 11.22 650.6290 660.8573 609.5500 652.3885 650.4442 669.5763 11.22_277.1424m/z 277.1424 11.22 930.2341 1060.4271 931.5994 926.2161 944.9902 924.5385 C16H22O4 Monoethylhexyl phthalic acid Monoethylhexyl phthalic acid 17243 MEDIUM 11.24_114.0271m/z 114.0271 11.24 35.4266 31.2994 48.7610 50.4129 28.0507 25.7038 11.24_169.1223m/z 169.1223 11.24 574.6456 635.9562 642.9501 648.4173 685.9677 615.6721 C10H18O2 9-Decenoic acid Caproleic acid HMDB31003 HIGH 11.24_195.1017m/z 195.1017 11.24 724.1566 753.7430 712.2021 757.5983 799.1370 773.0702 11.24_209.1534m/z 209.1534 11.24 1430.9142 1198.5080 1230.3096 1374.5763 1194.5193 1130.9150 C13H22O2 Isobornyl propionate MEDIUM 11.24_239.0880m/z 239.0880 11.24 3499.6883 3545.4071 3404.4526 3487.5633 3475.5038 3361.1314 11.24_253.1432m/z 253.1432 11.24 2521.9348 2403.9208 2491.1535 2439.3536 2398.5593 2357.9120 11.24_349.1948m/z 349.1948 11.24 8716.7709 9460.4974 8976.1054 8968.9503 9101.9343 9041.7775 11.24_411.2031m/z 411.2031 11.24 5564.9497 6057.4942 5737.8507 5765.2207 5885.3498 5822.8708 11.24_413.2004m/z 413.2004 11.24 122243.4872 137754.8813 129057.7726 129801.4028 133481.3208 133695.1113 11.24_435.1302m/z 435.1302 11.24 499.9050 525.7421 514.3255 535.0651 526.1884 530.9752 11.24_475.1161m/z 475.1161 11.24 969.9357 1035.2309 985.4907 1033.1920 1087.1947 994.9286 11.24_490.0788m/z 490.0788 11.24 648.7769 622.8884 703.7689 572.7252 674.4122 658.3041 11.24_505.2633m/z 505.2633 11.24 6776.0376 7713.9214 7173.1123 7128.0411 7345.5402 7306.8211 11.24_713.2878m/z 713.2878 11.24 314.7012 551.6007 483.6479 466.2963 508.9956 481.8914 11.24_96.9602m/z 96.9602 11.24 365.5991 343.1951 353.7244 347.7702 343.5835 326.6030 H2O4S Sulfuric acid Trichilin A 26836 MEDIUM 11.25_261.0826m/z 261.0826 11.25 487.6241 519.1991 458.5793 517.0625 548.2483 532.7230 11.25_317.1606m/z 317.1606 11.25 3700.8452 4101.3622 3804.7084 4025.2568 3997.1444 3908.0120 11.25_336.6560m/z 336.6560 11.25 161.1236 159.4421 148.6213 160.2723 177.7326 125.3756 11.25_481.2219m/z 481.2219 11.25 62603.9578 69198.1732 66453.0568 66651.1319 67463.8340 68163.2981 11.25_503.1898m/z 503.1898 11.25 4456.1543 4627.2694 4528.4784 4595.6139 4708.0445 4681.2639 11.25_523.2516m/z 523.2516 11.25 19771.2155 21931.3598 21035.8136 21222.3902 21614.3835 21987.6195 11.25_591.2360m/z 591.2360 11.25 1923.2588 1935.6899 1921.7794 1927.0148 2011.0981 1954.4235 11.25_649.3663m/z 649.3663 11.25 3439.1026 4005.5825 3828.9884 3938.9532 4088.4743 3813.3208 11.26_237.1475m/z 237.1475 11.26 462.2441 521.7275 543.4553 512.2037 567.4577 539.2310 11.26_497.2028m/z 497.2028 11.26 6099.8097 6457.0747 6269.0242 6342.7252 6399.2209 6444.8774 11.27_150.9749m/z 150.9749 11.27 253.5672 196.6965 254.7942 210.8885 223.4727 216.0133 11.27_235.0996m/z 235.0996 11.27 704.3590 754.9290 714.5452 685.8511 723.8087 704.6100 C13H16O4 Mono-n-pentyl phthalate 24539-56-8 HIGH 11.27_543.2070m/z 543.2070 11.27 20759.0149 23042.6278 21932.2822 22306.5794 22429.9777 22360.8431 11.27_642.1463m/z 642.1463 11.27 1595.9442 1901.4257 1777.8135 1816.6453 1759.3785 1845.1240 11.28_315.1797m/z 315.1797 11.28 1934.4875 2055.1886 1956.4752 1938.8838 1985.9886 1975.1708 11.28_407.2780m/z 407.2780 11.28 1565.2504 1656.3467 1545.5171 1590.9834 1603.2619 1606.2102 C24H40O5 Cholic acid Cholic acid 16359 MEDIUM 11.28_537.3200m/z 537.3200 11.28 1522.1187 1662.7647 1607.5689 1599.8489 1655.0373 1634.2481 11.29_392.2036m/z 392.2036 11.29 8928.3140 9638.4336 9289.2412 9379.8286 9430.9977 9375.4364 11.29_420.0134m/z 420.0134 11.29 627.0398 683.7162 654.8731 654.2463 630.1756 658.4892 11.29_521.2346m/z 521.2346 11.29 1666.9362 1814.9286 1786.0169 1756.6485 1758.0694 1755.4579 11.29_795.2589m/z 795.2589 11.29 222.4199 366.1640 244.7433 246.0637 297.3416 309.8794 11.30_167.0489m/z 167.0489 11.30 151.1835 161.0541 150.2437 164.3420 147.3003 144.9742 11.30_169.0649m/z 169.0649 11.30 14132.9060 16980.9200 16826.1903 16023.7630 16783.1481 15234.7799 11.30_171.0755m/z 171.0755 11.30 637.5617 749.6525 730.7829 735.4563 707.6374 654.0886 11.30_185.0966m/z 185.0966 11.30 429.8958 437.1383 440.1953 470.0422 463.6370 413.9726 11.30_297.0734m/z 297.0734 11.30 1834.0569 1838.7947 1950.4687 1892.2225 1868.9713 1858.0541 11.30_337.0666m/z 337.0666 11.30 328.6901 419.7571 380.9464 393.2053 399.1903 352.5261 11.30_339.0606m/z 339.0606 11.30 401.0473 387.7509 429.6757 335.4193 405.7159 383.9163 11.30_359.0437m/z 359.0437 11.30 1605.7332 1581.3190 1543.8228 1585.5685 1713.9274 1590.5460 11.30_362.9523m/z 362.9523 11.30 946.8144 1171.0515 1161.8544 1131.0510 1092.2808 1076.4016 11.30_363.0659m/z 363.0659 11.30 497.7380 550.5173 519.1233 468.4193 538.7294 469.8595 11.30_364.9495m/z 364.9495 11.30 1174.2254 1588.5836 1445.7342 1377.7341 1418.3242 1319.1307 11.30_365.0610m/z 365.0610 11.30 1026.5500 1112.6933 1078.4551 1106.2554 1123.6853 1124.8778 11.30_366.9474m/z 366.9474 11.30 814.7382 1067.5215 986.3907 968.4322 1022.8788 912.3911 11.30_374.9834m/z 374.9834 11.30 608.3542 742.1107 688.2805 716.0736 715.3978 595.0420 11.30_383.0100m/z 383.0100 11.30 236.5349 276.8098 249.9532 249.9637 286.8684 221.3105 11.30_406.0343m/z 406.0343 11.30 406.3905 492.2272 498.9487 441.3451 446.7730 415.6281 11.30_427.0352m/z 427.0352 11.30 353.6882 384.4035 368.6182 371.3402 375.1644 334.0596 11.30_429.0595m/z 429.0595 11.30 254.0164 387.1063 318.5579 271.5564 256.0156 315.6021 11.30_499.1346m/z 499.1346 11.30 1071.0965 1136.2700 1172.3948 1130.2159 1092.1911 1144.7094 11.30_621.2346m/z 621.2346 11.30 1435.5146 1596.4436 1504.2593 1543.9860 1593.1617 1545.2845 11.30_629.3388m/z 629.3388 11.30 672.5343 791.1900 741.0032 722.9335 757.2257 707.3076 11.31_262.1092m/z 262.1092 11.31 10.8263 58.8281 68.7946 77.3447 76.0332 64.4057 11.31_369.1713m/z 369.1713 11.31 64737.4401 73356.7860 69342.0536 69640.3872 70788.7627 71309.4339 11.31_421.2463m/z 421.2463 11.31 1720.9275 1791.2367 1775.4837 1748.7110 1753.0615 1807.5465 11.31_437.1583m/z 437.1583 11.31 2955.4450 3027.0435 3032.0097 2998.7771 2906.8919 3018.7678 11.31_531.2534m/z 531.2534 11.31 8356.0354 8797.0430 8612.9166 8685.6991 8680.2419 8778.0565 11.31_701.3649m/z 701.3649 11.31 1974.9066 2492.8287 2325.3643 2300.3310 2258.4368 2383.1737 11.32_211.1328m/z 211.1328 11.32 602.2995 655.2074 607.3358 642.7378 635.9960 614.6258 C12H22O4 Dodecanedioic acid Dodecanedioic acid HMDB00623 HIGH 11.32_263.6264m/z 263.6264 11.32 38.0480 47.0155 23.3373 26.4677 44.5449 48.9515 11.32_278.1420m/z 278.1420 11.32 1059.2545 1197.2976 1139.7716 1131.6324 1194.7610 1174.1945 11.32_421.1769m/z 421.1769 11.32 3243.9544 3422.9599 3391.3116 3334.3090 3408.5638 3473.4005 11.32_463.2333m/z 463.2333 11.32 18245.8901 20849.4420 19375.6903 19433.3717 19905.0327 20017.3748 11.32_602.2988m/z 602.2988 11.32 21651.3122 24812.2297 24015.0607 24329.6998 24434.6894 23982.7396 11.33_183.1377m/z 183.1377 11.33 251.6315 269.9497 263.0029 273.6474 238.7225 270.7133 C11H20O2 Undecylenic acid 35045 MEDIUM 11.33_241.0859m/z 241.0859 11.33 2143.1808 2337.0973 2269.8820 2194.4289 2292.9991 2217.3443 C15H14O3 Equol 428126 MEDIUM 11.33_257.1742m/z 257.1742 11.33 998.5037 1128.2004 1032.5699 1005.4958 1036.8786 1104.5819 C14H26O4 Tetradecanedioic acid Tetradecanedioic acid HMDB00872 MEDIUM 11.33_353.1595m/z 353.1595 11.33 2628.5310 2914.7229 2809.4554 2828.1170 2814.6561 2876.5936 11.33_424.0627m/z 424.0627 11.33 430.2839 547.7901 506.5161 510.8971 508.9738 485.9438 11.33_511.2230m/z 511.2230 11.33 13409.5114 15048.4121 14286.7274 14332.9295 14502.1293 14615.4986 11.33_579.2102m/z 579.2102 11.33 4184.8312 4319.1081 4281.7066 4287.3849 4224.4808 4285.9490 11.34_226.1444m/z 226.1444 11.34 253.9571 287.1342 269.4290 270.5185 281.7509 290.9973 11.34_427.1897m/z 427.1897 11.34 43824.9829 48829.1887 46430.1324 46748.4416 47293.0007 47372.2892 11.34_547.1994m/z 547.1994 11.34 4196.0393 4629.9247 4518.5612 4438.5081 4477.5226 4490.8076 11.34_622.3191m/z 622.3191 11.34 993.1923 1210.5673 1180.3791 1172.3626 1151.1333 1200.9326 11.35_108.9886m/z 108.9886 11.35 278.5347 222.5109 259.6490 239.7199 246.2336 231.4938 11.35_401.2062m/z 401.2062 11.35 7061.5203 7547.4243 7260.5827 7329.5719 7191.9977 7268.3454 11.35_405.2615m/z 405.2615 11.35 513.0203 552.7195 546.6352 485.4908 521.0366 522.9549 11.35_610.3564m/z 610.3564 11.35 2517.3269 2933.2612 2843.7510 2852.2242 2904.2964 2833.2465 11.35_640.3288m/z 640.3288 11.35 1750.5448 1984.9866 1853.9426 1878.7604 1901.4127 1947.9897 11.36_215.1272m/z 215.1272 11.36 320.4381 322.0602 310.2192 291.2219 297.5326 294.7445 11.36_250.1434m/z 250.1434 11.36 236.8634 283.2553 265.8325 272.9745 286.0189 270.2838 11.36_259.1556m/z 259.1556 11.36 307.9074 309.8208 270.2456 274.5109 261.0005 305.6012 11.36_435.1329m/z 435.1329 11.36 1152.3544 1420.5234 1289.4170 1259.1145 1251.8521 1252.9724 11.37_207.1364m/z 207.1364 11.37 121.9617 148.6616 141.4850 136.4665 143.0615 123.8358 11.37_411.1915m/z 411.1915 11.37 5657.7655 6191.6873 5939.0830 5906.5708 6016.3538 6043.1020 11.37_464.2992m/z 464.2992 11.37 906.6162 969.7563 942.8284 958.2245 988.0282 1064.7854 11.37_487.2523m/z 487.2523 11.37 17820.6105 19878.3356 18920.7925 18977.4033 19193.8892 19314.0092 11.38_269.1703m/z 269.1703 11.38 779.2608 802.1014 786.2450 764.0749 775.9302 780.4929 11.38_295.1543m/z 295.1543 11.38 621.6391 779.8962 707.5293 733.0771 720.8312 738.9640 11.38_559.2416m/z 559.2416 11.38 4035.7624 4449.8567 4271.1350 4316.6841 4398.9789 4309.0284 11.39_205.1223m/z 205.1223 11.39 773.2764 915.9120 852.8506 856.8897 839.8058 828.2942 C13H18O2 Ibuprofen Ibuprofen 5855 MEDIUM 11.39_243.1589m/z 243.1589 11.39 189.6049 159.3965 190.7200 203.6277 170.3383 191.6945 C13H24O4 "1,11-Undecanedicarboxylic acid" Tridecanedioic acid HMDB02327 HIGH 11.39_273.1126m/z 273.1126 11.39 524.9466 523.6255 516.3784 482.7223 510.9788 472.5587 11.39_311.6641m/z 311.6641 11.39 248.6453 314.9337 269.7810 262.1085 305.7847 266.1874 11.39_435.2224m/z 435.2224 11.39 41403.1312 47836.2011 44155.3009 44467.4262 45901.7127 45860.1352 11.39_457.2040m/z 457.2040 11.39 7547.3742 8253.1953 7832.1040 7909.8312 7852.2789 7990.2766 11.39_519.1871m/z 519.1871 11.39 2187.2598 2305.2775 2295.6125 2246.9158 2281.0888 2341.4848 11.39_557.2897m/z 557.2897 11.39 1362.8659 1492.9796 1490.2972 1510.6188 1479.4824 1534.3025 11.39_624.3358m/z 624.3358 11.39 3349.6605 4075.9146 3825.7849 3841.7788 3791.3923 3864.4438 11.39_646.3116m/z 646.3116 11.39 1319.5493 1584.8043 1480.2326 1480.1683 1580.3943 1609.4250 11.40_185.1171m/z 185.1171 11.40 748.7932 807.4135 730.5793 734.8631 744.7231 756.3800 11.40_202.9586m/z 202.9586 11.40 284.5156 221.8764 213.3983 241.2052 263.6005 231.9986 11.40_229.1434m/z 229.1434 11.40 3508.0169 3831.3139 3581.7399 3577.4386 3581.6097 3590.9186 C12H22O4 Dodecanedioic acid Dodecanedioic acid HMDB00623 HIGH 11.40_505.2626m/z 505.2626 11.40 12944.2077 14754.3577 13850.7267 13899.2259 14265.0146 14423.6145 11.41_251.1264m/z 251.1264 11.41 1494.9779 1569.6275 1517.9584 1526.9981 1520.4899 1475.4548 11.41_517.2882m/z 517.2882 11.41 8243.2704 8565.8750 8501.6709 8373.5321 8307.8042 8481.7098 11.42_301.1665m/z 301.1665 11.42 1069.6868 1095.5797 1020.3518 1025.0149 972.3799 1003.3449 11.42_409.2196m/z 409.2196 11.42 3365.0420 3820.4204 3585.8803 3580.9330 3569.2434 3656.2382 C22H34O7 Forskolin 42471 MEDIUM 11.42_643.3612m/z 643.3612 11.42 2347.1549 2722.7992 2610.0640 2616.6771 2635.3400 2701.5624 11.43_239.9020m/z 239.9020 11.43 963.3120 719.0525 826.2398 792.4674 703.4071 805.0871 11.43_268.9082m/z 268.9082 11.43 194.7943 153.2432 201.1701 157.2603 160.7652 180.3874 11.43_449.2673m/z 449.2673 11.43 444.2039 443.8656 463.5780 479.6562 440.1125 498.0091 11.43_483.2563m/z 483.2563 11.43 4561.2266 5210.1898 4969.5337 4970.5526 4982.1828 5107.0135 11.45_253.9172m/z 253.9172 11.45 990.6638 653.7782 756.9886 661.2245 690.0179 672.9260 11.45_287.1229m/z 287.1229 11.45 212.6303 222.4516 237.9858 195.1490 217.8604 186.2562 11.45_297.6318m/z 297.6318 11.45 238.2057 301.4804 252.5477 279.7105 268.9384 305.6305 11.46_557.1902m/z 557.1902 11.46 1648.0697 1775.5270 1732.5755 1742.5536 1803.2187 1742.7306 11.46_640.3274m/z 640.3274 11.46 856.2310 1059.2919 985.5937 995.9265 1011.4971 1049.5376 11.46_672.3024m/z 672.3024 11.46 5850.8079 6846.9659 6385.0856 6421.2950 6434.4689 6612.0102 11.47_256.9509m/z 256.9509 11.47 590.8177 439.3247 470.3228 496.1505 476.3749 488.8169 11.47_308.8808m/z 308.8808 11.47 564.9438 139.4346 415.2582 332.8830 270.9220 283.1077 11.47_355.2455m/z 355.2455 11.47 618.7953 645.2999 660.3536 670.3032 639.9662 687.8119 11.47_550.2351m/z 550.2351 11.47 7110.2975 7513.1906 7199.5633 7341.0387 7320.0927 7358.2153 11.47_696.3523m/z 696.3523 11.47 676.5777 791.3059 760.2447 760.4535 723.4919 768.3683 11.48_357.1761m/z 357.1761 11.48 8292.4338 8333.2691 8300.1851 8252.2971 8227.8312 8203.4206 11.48_529.2639m/z 529.2639 11.48 6060.2684 6639.9633 6459.5829 6431.6631 6676.9950 6675.9307 11.48_533.2452m/z 533.2452 11.48 3802.6976 3879.3465 3771.6164 3826.9810 3827.6092 3812.8753 11.48_535.2174m/z 535.2174 11.48 5753.4072 6290.6055 5949.1054 6038.1802 5943.7125 6029.4171 11.48_553.2285m/z 553.2285 11.48 9480.5379 10837.6963 10207.6110 10450.1689 10528.0136 10612.5379 11.48_575.2138m/z 575.2138 11.48 4209.4130 4400.3804 4319.8067 4331.4754 4350.1719 4502.3006 11.49_377.1943m/z 377.1943 11.49 2633.8177 2859.1861 2657.6097 2683.3287 2723.8761 2757.7932 11.50_108.9885m/z 108.9885 11.50 367.8314 295.4425 355.5463 310.7489 328.2082 321.7380 11.50_430.1953m/z 430.1953 11.50 15952.9920 17220.9565 16383.0386 16803.8586 16660.2210 16656.0853 11.50_513.1207m/z 513.1207 11.50 988.0142 946.1843 970.1367 912.1685 912.5674 888.9848 11.50_528.1047m/z 528.1047 11.50 419.2720 505.6269 454.7532 479.1415 387.8840 526.2873 11.50_533.1231m/z 533.1231 11.50 1051.4002 1104.0829 993.2712 990.9515 1035.5803 1096.2312 11.50_557.8677m/z 557.8677 11.50 272.1975 151.2090 226.1537 208.5994 168.8002 243.6299 11.50_595.0970m/z 595.0970 11.50 971.2237 1011.3866 1000.9665 998.0767 1106.9956 1039.0400 11.50_931.2833m/z 931.2833 11.50 223.1269 512.3470 307.3379 336.1780 343.9470 479.8995 11.51_223.1327m/z 223.1327 11.51 670.9583 735.1567 683.4654 682.2388 708.9912 684.0444 11.51_267.1226m/z 267.1226 11.51 2705.5254 2892.1739 2764.6412 2814.3295 2774.3544 2792.9173 11.51_335.6479m/z 335.6479 11.51 198.2310 280.9536 223.5745 242.3219 241.4381 234.9454 11.51_435.1439m/z 435.1439 11.51 92.4119 242.1420 165.6307 156.0604 167.9053 202.6270 11.51_443.1548m/z 443.1548 11.51 53001.8654 60394.5622 56553.8900 57129.0425 57909.2646 57938.0138 11.51_459.2213m/z 459.2213 11.51 7831.1256 8411.6247 8021.2512 8073.2888 8145.4345 8173.2983 11.51_465.1348m/z 465.1348 11.51 10184.5954 10828.4935 10620.4491 10522.0859 10660.4332 10630.8292 11.51_487.1189m/z 487.1189 11.51 904.9849 1062.9111 987.5219 966.1065 921.9300 975.6064 11.51_542.0718m/z 542.0718 11.51 1335.7366 1508.7987 1418.3523 1346.0303 1299.9920 1401.2211 11.51_601.1291m/z 601.1291 11.51 2949.0222 3065.0688 3116.7164 3058.0694 3060.5053 3094.0371 11.51_641.0984m/z 641.0984 11.51 921.6512 963.5811 933.2159 930.8960 967.0655 957.5703 11.51_651.3842m/z 651.3842 11.51 18762.9211 21896.6673 20409.2935 20742.9635 21147.5175 21147.5136 11.51_719.3682m/z 719.3682 11.51 1429.5414 1709.9492 1678.0902 1678.5917 1646.9809 1691.1323 11.51_781.3370m/z 781.3370 11.51 334.5205 492.3336 386.2233 419.4223 421.2583 421.6610 11.51_887.3123m/z 887.3123 11.51 243.3638 527.9074 312.7409 385.6208 314.7781 353.9105 11.52_262.6193m/z 262.6193 11.52 3588.7386 4105.2551 3984.3997 3944.7502 4307.0938 3740.8396 11.52_263.1213m/z 263.1213 11.52 1775.6489 1958.3333 1837.5974 1805.8661 2040.0755 1882.8572 11.52_305.0812m/z 305.0812 11.52 347.9647 302.6691 341.6913 358.7205 329.2006 309.3914 11.52_446.2864m/z 446.2864 11.52 465.7712 480.0591 539.4752 518.5781 507.9512 533.3197 11.52_545.2648n 526.2470 11.52 30211.0621 33925.2614 31750.4195 32258.7135 32538.9433 33428.7343 11.53_241.1433m/z 241.1433 11.53 2215.2528 2269.7254 2133.9992 2186.4635 2171.1896 2111.4696 11.53_255.1556m/z 255.1556 11.53 431.9629 406.7832 439.7290 403.0749 465.7137 378.5550 11.53_548.2281m/z 548.2281 11.53 6036.7906 6478.7781 6399.4871 6539.0702 6595.5298 6610.2019 11.53_675.3169m/z 675.3169 11.53 756.8029 1015.7098 983.2190 940.3304 971.1398 1016.2874 11.54_344.6533m/z 344.6533 11.54 300.1348 369.1186 338.3332 330.3517 322.8026 321.1850 11.54_415.2010m/z 415.2010 11.54 30092.7965 33637.4964 31766.3350 31939.0206 32387.3517 32247.9399 11.54_690.3135m/z 690.3135 11.54 3623.7919 4550.1091 4103.1634 4141.3197 4101.3572 4229.4086 11.54_712.2958m/z 712.2958 11.54 546.8216 765.9338 651.6088 631.1086 725.3369 643.0763 11.55_158.9499m/z 158.9499 11.55 565.6445 428.8778 563.6359 521.5247 520.4778 490.8897 11.55_292.1535m/z 292.1535 11.55 427.0649 501.4332 467.6237 420.8996 451.2940 499.0591 11.55_512.1908m/z 512.1908 11.55 1973.8245 1896.3220 2009.9203 1854.6262 1873.6364 1944.4256 11.55_863.2699m/z 863.2699 11.55 186.6233 459.6973 268.8275 249.5322 280.6235 260.3443 11.56_172.9661m/z 172.9661 11.56 194.6557 147.9048 188.7139 170.7273 192.5922 183.0929 11.56_251.1276m/z 251.1276 11.56 648.3679 691.0754 689.1954 641.7690 672.0438 621.3337 11.56_345.2257m/z 345.2257 11.56 1113.6383 1177.8035 1200.2070 1166.6482 1160.2467 1139.8221 11.56_530.0536m/z 530.0536 11.56 982.9697 746.3100 878.2812 803.0504 757.0991 740.5128 11.57_202.9575m/z 202.9575 11.57 528.1217 408.9427 467.0240 454.2860 440.9232 428.1025 11.57_425.1196m/z 425.1196 11.57 4795.3607 5046.8062 4892.7976 4931.2331 4884.7229 4995.5095 11.57_449.1417m/z 449.1417 11.57 47819.1170 41455.0388 45595.6159 44574.9475 44235.1945 44490.8636 11.57_462.2824m/z 462.2824 11.57 2520.3866 2738.3352 2640.4992 2599.0812 2688.6375 2619.0267 11.57_558.1261n 557.0632 11.57 3860.1583 2974.4156 3424.4472 3154.0223 3253.7350 3374.0757 11.57_629.3442m/z 629.3442 11.57 231.2167 272.1023 272.3784 238.8272 284.2539 225.4026 11.57_906.2110m/z 906.2110 11.57 2939.2614 3397.4260 3089.9510 3304.8519 3305.8769 3133.1258 11.57_915.2528m/z 915.2528 11.57 7215.4262 7517.2340 7391.3559 7322.0965 7494.5556 7465.4989 11.57_933.4328m/z 933.4328 11.57 864.5284 1365.7637 1091.5593 1055.7876 994.1702 1163.1728 11.58_133.0131m/z 133.0131 11.58 788.3707 879.2039 858.5840 858.3804 853.4818 795.8261 11.58_272.1802m/z 272.1802 11.58 140.0131 151.4130 132.5676 135.1305 139.5394 137.0535 11.58_401.1269m/z 401.1269 11.58 1306.9925 1583.1684 1418.5447 1393.2337 1510.5821 1488.2376 11.58_421.0223m/z 421.0223 11.58 141.0601 266.5598 191.7466 244.6018 195.5292 211.2642 11.58_486.0611m/z 486.0611 11.58 940.4366 1021.7706 981.3419 989.3633 874.7737 976.5791 11.58_745.3178m/z 745.3178 11.58 210.8318 401.2399 330.8156 265.9855 353.5464 342.4185 11.58_749.3165m/z 749.3165 11.58 867.7825 1287.6847 1010.0758 1087.1720 1063.4113 1216.8408 11.58_759.3598m/z 759.3598 11.58 335.6364 642.9983 375.3397 450.9979 531.6452 462.0555 11.58_812.2540m/z 812.2540 11.58 494.1498 650.7991 605.7147 612.2991 578.0065 596.6022 11.58_910.4124n 909.4271 11.58 2497.9723 3257.6592 2758.5126 2905.6873 2852.4860 3010.7656 11.58_947.2238n 928.2060 11.58 4995.2731 5725.5361 5372.0143 5622.8884 5688.9755 5627.5238 11.59_101.0239m/z 101.0239 11.59 270.2999 285.7134 282.9061 266.5443 296.3175 271.1005 11.59_103.0032m/z 103.0032 11.59 1222.1924 1277.6436 1290.0729 1276.3985 1302.2788 1258.2341 11.59_118.0265n 99.0086 11.59 480.8745 512.1058 528.5121 537.7751 534.7582 514.7352 C4H6O4 Methylmalonic acid Methylmalonic acid 30860 HIGH 11.59_129.0182m/z 129.0182 11.59 251.1524 271.4198 271.6743 268.4282 273.6054 276.2520 C5H8O5 L-2-Hydroxyglutaric acid 2-hydroxyglutaric acid 32797 HIGH 11.59_132.0416n 113.0238 11.59 21510.4203 23582.8436 22505.5520 22721.1620 23157.2610 22890.6871 C5H8O4 Ethylmalonic acid Ethylmalonic acid 741548 HIGH 11.59_155.9845m/z 155.9845 11.59 65.8367 32.1123 35.1653 40.4057 50.2976 46.6923 11.59_157.0132m/z 157.0132 11.59 847.5914 947.1051 870.8409 899.7416 876.4001 892.6878 11.59_161.1321m/z 161.1321 11.59 2661.2207 2860.5239 2774.8583 2756.0753 2786.3352 2752.4697 11.59_194.0416n 193.0343 11.59 112623.5017 119898.7828 116758.4321 117350.3086 119893.8306 119491.4035 11.59_194.1502n 193.1491 11.59 1715.1350 2225.8961 1758.8544 1732.1004 1818.7216 2084.1814 11.59_205.1226m/z 205.1226 11.59 20116.0308 21431.4431 20671.0776 20845.6025 21392.9530 21338.0438 C13H18O2 Ibuprofen Ibuprofen 5855 HIGH 11.59_218.9838m/z 218.9838 11.59 580.3548 521.0501 572.9002 571.9985 552.9233 539.2844 11.59_238.9936m/z 238.9936 11.59 1003.0821 1014.9274 904.7077 940.0866 976.5441 914.0876 11.59_262.9979m/z 262.9979 11.59 343.3210 317.6531 332.7411 287.7920 286.7344 226.9312 11.59_264.9934m/z 264.9934 11.59 1612.8723 1471.2348 1509.8315 1512.4698 1467.3834 1352.0067 11.59_272.9136m/z 272.9136 11.59 694.8833 780.3970 707.4160 751.5027 734.1705 638.7066 11.59_274.9090m/z 274.9090 11.59 1593.2402 1204.8670 1448.0008 1397.9884 1315.2273 1198.9600 11.59_276.8988m/z 276.8988 11.59 3062.8962 2158.7663 2598.2386 2411.0914 2219.2669 2170.2300 11.59_283.1006m/z 283.1006 11.59 2664.6577 2393.5000 2692.0300 2688.7475 2591.1719 2523.8107 11.59_381.1556m/z 381.1556 11.59 429082.2319 453560.3477 446843.4206 447920.7211 454927.4880 453604.9535 C19H26O8 Neosolaniol MEDIUM 11.59_381.3165m/z 381.3165 11.59 12913.5883 15363.6517 13293.5066 13021.1422 13338.3662 14860.2234 11.59_381.6874m/z 381.6874 11.59 1450.5630 2070.1686 1718.1095 1771.2301 1829.6978 1825.0508 11.59_469.1287m/z 469.1287 11.59 3484.4688 3303.0305 3491.9288 3435.3749 3478.1628 3336.1012 11.59_479.0447m/z 479.0447 11.59 8972.9168 8819.6269 9120.7172 9056.1760 9119.3988 9075.4196 11.59_481.0494m/z 481.0494 11.59 11045.9289 11622.8737 11328.3601 11203.7806 11359.5965 11026.3371 11.59_490.1418n 471.1240 11.59 17693.8571 16611.0901 17254.6113 17020.0332 17230.2458 17169.9415 11.59_495.1172m/z 495.1172 11.59 1986.5736 1732.9888 1850.3238 1864.7587 1822.5949 1792.3884 11.59_497.1228m/z 497.1228 11.59 8046.0885 6901.3469 7618.5625 7346.6941 7238.3646 7344.8948 11.59_502.0655n 483.0477 11.59 13686.0201 13571.7197 14003.0645 13801.1311 13737.7535 13749.4813 11.59_515.0213m/z 515.0213 11.59 11400.3757 13824.1807 12545.7341 12630.5417 13195.3987 12377.0877 11.59_519.0165m/z 519.0165 11.59 9352.7906 11987.7083 10503.7211 10652.0570 11261.4757 10367.4575 11.59_521.0140m/z 521.0140 11.59 3575.6734 4547.2541 3985.2821 4010.0774 4279.9654 3944.3263 11.59_521.1056m/z 521.1056 11.59 6086.9675 6302.0448 6096.7364 6032.9502 6196.6493 6229.8073 11.59_525.0466n 524.0675 11.59 3601.6277 3615.4679 3512.3787 3457.7602 3548.6258 3372.8344 11.59_526.0764m/z 526.0764 11.59 12543.4856 10909.5120 11554.9989 11271.1797 11036.5006 11256.2978 11.59_536.0362n 517.0183 11.59 14706.2746 18189.9938 16382.5277 16461.0098 17305.7943 16260.5307 11.59_541.1121m/z 541.1121 11.59 749.8531 805.5022 778.3728 790.4375 783.3591 787.0479 11.59_565.2813m/z 565.2813 11.59 4989.8399 5011.3200 4868.0923 5102.6247 5063.5246 4991.8812 11.59_59.0149m/z 59.0149 11.59 257.6415 260.6922 251.6100 253.2939 255.8036 251.5920 11.59_590.0815m/z 590.0815 11.59 2926.0774 2829.7542 3014.8942 2665.6000 2723.1277 2917.0450 11.59_609.2617m/z 609.2617 11.59 1251.9392 1197.5664 1201.5974 1184.4137 1243.2422 1207.0844 11.59_72.9938m/z 72.9938 11.59 421.2541 456.0569 434.7129 431.9882 462.7335 435.4633 11.59_751.3144m/z 751.3144 11.59 3245.7847 4683.8530 3939.5907 4050.1798 4093.8109 4068.2976 11.59_763.3164m/z 763.3164 11.59 202666.5994 300023.2060 241984.7710 252303.0114 266578.1995 263833.6785 11.59_773.3274m/z 773.3274 11.59 3348.4886 4479.8149 3847.0244 3939.6810 4003.4820 4018.6357 11.59_785.2981m/z 785.2981 11.59 102353.2538 115779.5016 109721.1121 112291.1027 115601.9545 116127.9843 C35H48N8O12S Phallisin MEDIUM 11.59_801.2821m/z 801.2821 11.59 1246.9105 1598.5444 1367.0227 1413.4867 1387.5905 1439.0296 11.59_806.2791m/z 806.2791 11.59 119.2319 202.8589 171.8613 232.2870 176.0954 165.6450 11.59_814.2321m/z 814.2321 11.59 1188.1288 1631.5732 1390.4094 1411.9181 1424.1233 1480.8415 11.59_816.2276m/z 816.2276 11.59 18938.9315 21876.4194 20242.3773 20354.9463 20860.3662 21089.5976 11.59_826.2980n 807.2802 11.59 18482.7698 23164.9152 20466.1889 21096.2274 21739.4423 22060.5278 11.59_827.2281m/z 827.2281 11.59 4584.3151 5023.5108 4709.4923 4881.8980 4859.7974 4958.8462 11.59_831.2884m/z 831.2884 11.59 3267.4289 3612.2611 3423.0676 3447.3389 3484.1599 3419.8340 11.59_841.2616m/z 841.2616 11.59 977.1339 1233.5802 1186.8257 1123.8858 1123.3666 1078.8272 11.59_85.0299m/z 85.0299 11.59 668.4940 729.2422 683.3182 699.8794 695.9946 708.1284 C4H6O2 Ethenyl acetate 46916 HIGH 11.59_858.2414m/z 858.2414 11.59 1015.0976 1277.3237 1122.0442 1107.2166 1117.8938 1169.8592 11.59_863.2086m/z 863.2086 11.59 9296.9977 14039.1743 11142.9728 11733.0323 12214.6989 11898.3765 11.59_863.4038m/z 863.4038 11.59 2724.4398 4143.3717 3158.5406 3433.3810 3537.7775 3733.2417 11.59_866.2869n 847.2691 11.59 28187.1596 34545.0687 31172.2176 31619.9444 32573.0777 32351.4326 11.59_891.2372m/z 891.2372 11.59 945.7291 1313.5090 1119.2469 1187.2172 1209.4574 1234.2450 11.59_894.2633n 875.2455 11.59 6295.1848 7001.6154 6426.4625 6677.4095 6632.5212 6568.8081 11.59_895.2239m/z 895.2239 11.59 1833.6752 1953.6810 1831.0290 1845.7894 1778.2398 1831.4946 11.59_899.2847m/z 899.2847 11.59 2698.7472 3061.7710 2916.6690 2837.2171 2776.3790 3034.2100 11.59_90.0325n 89.0241 11.59 428.3788 460.2369 446.9233 458.3505 479.2889 460.3065 C3H6O3 D-Lactic acid 341 MEDIUM 11.59_95.0135m/z 95.0135 11.59 313.7400 333.4182 319.6284 308.6025 327.6303 325.5765 11.59_96.9605m/z 96.9605 11.59 266.0681 235.4704 265.0546 210.6694 232.8988 231.0109 H2O4S Sulfuric acid Trichilin A 26836 MEDIUM 11.60_227.1623m/z 227.1623 11.60 440.6634 337.2122 410.2249 385.3967 404.2747 375.8644 11.60_273.1100m/z 273.1100 11.60 1017.0430 983.1389 1021.3428 1004.6659 966.9404 1042.2074 11.60_489.0732m/z 489.0732 11.60 6230.4172 5450.0204 5839.2392 5778.6115 5768.8081 5685.5887 11.60_491.0710m/z 491.0710 11.60 4903.9361 4386.4128 4691.5250 4641.1637 4549.7662 4595.9197 11.60_595.0776n 576.0598 11.60 6949.7319 6022.8086 6630.8023 6437.4490 6442.0091 6453.2242 11.60_771.3462m/z 771.3462 11.60 2865.5190 3764.3623 3202.8218 3172.4110 3210.9250 3272.4291 11.60_872.3005n 853.2827 11.60 17960.2042 18741.8457 18574.2699 18385.8912 18600.9155 18810.2522 11.60_884.2153m/z 884.2153 11.60 4282.8042 4279.7097 4383.4768 4413.7605 4329.0405 4262.8393 11.60_885.3832m/z 885.3832 11.60 2602.5988 3164.4189 2826.4020 2856.9982 2920.0361 2929.7286 11.60_893.4125m/z 893.4125 11.60 557.6897 951.6887 742.3229 824.0965 781.2973 849.8376 11.60_897.2381m/z 897.2381 11.60 2614.4682 3016.5520 2804.7766 2749.9477 2806.3517 2784.9289 11.60_921.2673m/z 921.2673 11.60 5527.0509 5953.8333 5693.6060 5910.3732 5927.4164 5897.2171 11.60_931.2330m/z 931.2330 11.60 3575.6271 4143.4368 3774.6334 3976.4299 3882.1912 4067.3014 11.60_935.2485m/z 935.2485 11.60 819.4975 1099.0769 1066.8122 1104.2367 989.6978 1020.2658 11.60_939.2483m/z 939.2483 11.60 1565.0888 1894.3323 1696.5199 1816.2126 1724.9180 1740.4222 11.60_952.2196m/z 952.2196 11.60 2496.1512 2851.3862 2382.4167 2453.3160 2618.5045 2641.5592 11.60_955.2115m/z 955.2115 11.60 3558.8228 4052.0570 3959.7622 3673.4326 3974.1594 3960.7360 11.60_961.2225m/z 961.2225 11.60 2617.1163 2941.0912 2715.0813 2897.6834 2806.1120 2790.4201 11.60_964.2091m/z 964.2091 11.60 1904.0763 2082.9642 1861.5204 1948.4156 2012.0758 2084.3477 11.60_990.1872n 989.2511 11.60 2252.8591 2181.5065 2288.5466 2375.5605 2244.3280 2493.7035 11.61_273.1691m/z 273.1691 11.61 311.9959 337.7391 304.1838 252.3737 245.5406 306.8765 11.61_335.0816m/z 335.0816 11.61 571.1382 401.1336 525.5360 512.8348 517.3940 498.0659 11.61_443.2264m/z 443.2264 11.61 400.1943 552.5439 511.0296 461.4594 520.9247 538.0956 11.61_483.2546m/z 483.2546 11.61 4274.3196 4544.1317 4363.8208 4396.5364 4425.8661 4511.0739 11.61_511.1123m/z 511.1123 11.61 14512.7813 12626.7279 13938.8636 13464.6787 13472.5814 13461.2180 11.61_548.0596m/z 548.0596 11.61 3144.0624 2500.0390 2872.4278 2788.6045 2598.0022 2644.4190 11.61_559.0590m/z 559.0590 11.61 2176.2739 1718.4548 1950.0587 1861.3001 1878.5869 1809.0038 11.61_619.0403m/z 619.0403 11.61 1535.5277 1230.3547 1409.5645 1355.6475 1302.3420 1380.1487 11.61_638.0184m/z 638.0184 11.61 1530.2498 1158.0062 1341.9686 1296.3641 1289.1885 1322.0435 11.61_793.3103m/z 793.3103 11.61 4633.5962 5555.8413 4862.2614 4995.7139 4994.1284 5156.9869 11.61_862.2800n 861.2089 11.61 7920.7636 11461.6082 9464.6415 9827.5216 10494.9424 9972.5981 11.61_983.2376m/z 983.2376 11.61 3450.3498 3449.2708 3700.0642 3517.0015 3395.0980 3600.8586 11.61_996.2451n 977.2273 11.61 2096.2728 2386.2229 2462.0084 2268.9921 2138.6369 2348.0675 11.62_187.1326m/z 187.1326 11.62 435.0179 346.8980 359.9649 378.3882 346.0831 384.5140 11.62_283.1900m/z 283.1900 11.62 164.6022 184.2499 129.3073 189.7388 172.7670 162.7221 11.62_517.1276m/z 517.1276 11.62 4641.0316 3833.9708 4309.9734 4133.0997 4088.0655 4068.9916 11.62_579.1006m/z 579.1006 11.62 7006.4851 5826.1625 6513.9677 6300.4403 6338.6717 6341.8198 11.62_610.0419m/z 610.0419 11.62 1296.4948 1128.9809 1275.7890 1216.8241 1235.3834 1271.2517 11.62_635.0649n 616.0470 11.62 3687.4969 2899.0824 3414.0276 3236.5990 3113.9368 3021.9430 11.62_656.0336m/z 656.0336 11.62 342.4174 237.4108 291.5747 285.5572 199.9391 291.1817 11.62_678.0194m/z 678.0194 11.62 830.7990 497.0185 659.2723 662.0520 528.8511 660.1814 11.63_176.8249m/z 176.8249 11.63 223.8294 150.3726 191.4873 147.1690 148.5004 167.9695 11.63_311.6645m/z 311.6645 11.63 292.5874 305.7465 337.7172 308.3717 270.3623 277.1583 11.63_389.1804m/z 389.1804 11.63 11628.9915 12018.8549 11756.7974 11684.6665 11810.2252 11877.7862 11.63_391.1957m/z 391.1957 11.63 10208.1667 11058.6917 10502.3166 10412.1001 10598.6888 10526.1402 C22H29FO5 Dexamethasone Dexamethasone 41879 HIGH 11.64_134.9870m/z 134.9870 11.64 186.4520 121.8139 178.2472 140.5101 119.6252 135.1132 11.64_214.1558n 213.1483 11.64 773.3370 745.1219 791.3668 760.5001 793.2430 756.1474 11.64_493.0798m/z 493.0798 11.64 6191.3351 6269.8370 6352.0583 6259.6068 6333.1011 6268.5884 11.64_517.2967m/z 517.2967 11.64 1274.9486 1531.5825 1342.4481 1378.8695 1347.3659 1374.3667 11.64_624.3363m/z 624.3363 11.64 10077.3288 12019.9428 11158.8197 11261.2964 11643.0854 11947.1061 11.64_646.3173m/z 646.3173 11.64 1912.1799 2479.7140 2029.0530 2005.4004 2193.2683 2171.5284 11.65_229.1433m/z 229.1433 11.65 2336.2787 1984.5939 2129.6782 2201.0710 2116.2072 2072.9815 C12H22O4 Dodecanedioic acid Dodecanedioic acid HMDB00623 MEDIUM 11.65_371.1885m/z 371.1885 11.65 3788.8139 3993.1237 3944.2548 3915.4632 3953.5200 3939.3094 11.65_395.2411m/z 395.2411 11.65 287.7761 290.2791 291.5027 309.7980 290.1480 280.7854 11.65_495.2244m/z 495.2244 11.65 16233.1779 18357.3105 17074.8814 17347.9602 17704.5154 17578.3931 11.65_517.2031m/z 517.2031 11.65 1951.0642 1884.4016 1954.2501 2016.4846 1933.4898 1911.7570 11.67_439.1937m/z 439.1937 11.67 3866.4130 4330.4060 4002.4215 3917.3627 3948.5070 3980.7231 11.67_455.1931m/z 455.1931 11.67 2700.3954 2901.2954 2810.1061 2884.0044 2867.1728 2789.6707 11.67_668.2987m/z 668.2987 11.67 906.9008 1079.9206 995.9761 957.7945 1075.0323 1072.3799 11.67_783.2951m/z 783.2951 11.67 683.3942 773.0152 733.3257 769.9537 783.1003 791.1259 11.67_797.3060m/z 797.3060 11.67 7297.8190 8751.2797 8052.7645 8228.0757 8210.3172 8212.2750 11.67_803.3058m/z 803.3058 11.67 3633.4657 4147.5443 3977.7800 4012.4524 3948.9104 3981.0310 11.67_935.2592m/z 935.2592 11.67 1189.4312 1251.0269 1237.2705 1302.0901 1264.5233 1161.4409 11.67_967.2294m/z 967.2294 11.67 2027.1922 2224.4455 2311.7239 2113.7969 2124.1156 2243.7514 11.68_476.0972m/z 476.0972 11.68 9141.9739 8140.7293 8682.6101 8477.6207 8497.2905 8458.3408 11.68_540.0979m/z 540.0979 11.68 1285.9436 1146.2035 1186.0720 1214.4737 1199.7987 1143.3641 11.68_643.3557m/z 643.3557 11.68 1291.2249 1378.1731 1385.7865 1425.1196 1371.9195 1389.8016 11.68_699.3435m/z 699.3435 11.68 445.7534 717.3321 605.6886 632.6827 586.8642 625.4830 11.68_701.3239m/z 701.3239 11.68 1324.0541 1830.2200 1541.6977 1447.7509 1649.9043 1701.8238 11.68_713.3374m/z 713.3374 11.68 18480.8492 27122.8575 21925.7487 22776.1668 23802.0402 23700.2986 11.68_735.3190m/z 735.3190 11.68 14914.9879 18315.9090 16708.4297 17390.4837 17656.0212 17620.8559 11.68_740.3678n 721.3499 11.68 2228.5568 2646.9467 2360.5804 2418.1282 2435.8924 2535.6789 11.68_741.2796m/z 741.2796 11.68 605.9282 788.4775 698.9525 734.8798 769.8860 665.8442 11.68_757.3001m/z 757.3001 11.68 2548.8774 3341.8880 2827.9858 2957.1024 3172.4714 3070.9417 11.68_766.2482m/z 766.2482 11.68 4722.9761 5923.1713 5204.6144 5554.7414 5642.5103 5545.1165 11.68_775.2982m/z 775.2982 11.68 4684.2739 5374.6673 4886.7127 5133.8922 5221.5663 5072.7342 11.68_811.2375m/z 811.2375 11.68 1283.0683 1773.3279 1500.4757 1578.4027 1641.2597 1592.7798 11.68_905.2419m/z 905.2419 11.68 1109.5792 1321.6282 1205.1222 1316.4312 1340.1216 1455.3437 11.68_951.2384m/z 951.2384 11.68 1000.0429 1097.7369 997.1414 1082.9635 1165.6766 1090.7126 11.69_184.8974m/z 184.8974 11.69 158.7563 186.2377 185.1298 156.8828 161.9586 162.2036 11.69_241.1432m/z 241.1432 11.69 1430.1515 1413.2417 1380.7174 1401.5943 1423.4963 1398.7285 11.69_271.1543m/z 271.1543 11.69 1020.1011 1120.6889 1033.7417 1034.4599 1141.1023 1084.0211 11.69_331.3264m/z 331.3264 11.69 25642.7651 28836.7662 26044.3301 25543.8846 26437.7282 28713.4768 11.69_331.3739m/z 331.3739 11.69 6814.6703 8618.2251 5960.0710 3426.1244 3700.9994 3320.8883 11.69_331.4199m/z 331.4199 11.69 10070.0190 10290.6489 11304.6877 9833.1712 10282.8825 7855.5993 11.69_331.6279m/z 331.6279 11.69 841.0436 1209.1584 1229.6786 1249.5028 1256.1749 1360.5968 11.69_332.1880n 331.1787 11.69 589196.7493 600459.8764 604814.6364 608914.1537 621027.8906 616056.4572 11.69_389.1345m/z 389.1345 11.69 4530.9084 4205.2723 4534.7450 4494.6761 4723.8706 4489.9595 11.69_391.1311m/z 391.1311 11.69 899.4840 798.1869 865.5323 794.7394 794.2490 823.1558 11.69_393.1521m/z 393.1521 11.69 1162.3186 1129.9876 1200.1022 1204.1499 1235.6173 1177.9338 11.69_395.1458m/z 395.1458 11.69 5728.4648 6030.5786 5895.3668 5934.5685 6014.4460 5933.2034 11.69_399.1624m/z 399.1624 11.69 28249.1714 24533.2001 26835.4950 26473.9473 26619.7894 26159.2880 11.69_419.1488m/z 419.1488 11.69 3027.0512 2906.4176 2935.1090 2930.0668 2997.7646 2833.9820 11.69_421.1450m/z 421.1450 11.69 12376.6807 11897.0609 12187.6536 12376.9176 12166.3248 12500.3769 11.69_431.0641m/z 431.0641 11.69 7189.9063 7595.7707 7435.9102 7549.5611 7602.8880 7287.2094 11.69_433.0611m/z 433.0611 11.69 5260.9381 5524.2006 5574.7528 5556.3059 5514.6313 5433.2891 11.69_439.1039m/z 439.1039 11.69 8426.5144 7207.6227 8048.9206 7731.2242 7903.0588 7655.2064 11.69_441.0995m/z 441.0995 11.69 4534.0752 3838.6426 4426.3749 4221.1074 4270.5157 4120.5233 11.69_448.0828n 429.0650 11.69 11018.7443 10965.7072 10992.0920 11189.7521 11265.7183 11062.9813 11.69_462.1074n 461.1325 11.69 8257.1534 7094.5065 7806.1754 7846.1997 7677.0769 7626.5883 11.69_464.3002m/z 464.3002 11.69 10088.4398 11138.7169 10454.5558 10837.6861 10763.4653 10891.9764 11.69_465.0419m/z 465.0419 11.69 6051.0855 7308.9872 6758.0496 6936.8162 7143.5012 6671.7707 11.69_469.0370m/z 469.0370 11.69 5842.7095 7072.6903 6415.9895 6523.7415 6728.4531 6233.8329 11.69_471.0351m/z 471.0351 11.69 2146.3489 2688.0555 2403.3266 2471.5906 2507.0997 2315.1574 11.69_474.0902m/z 474.0902 11.69 1657.0719 1599.9904 1650.7324 1681.8985 1736.3473 1681.4466 11.69_486.0571n 467.0393 11.69 10501.9966 12297.2249 11472.8753 11579.2775 11964.4523 11400.5390 11.69_507.0833m/z 507.0833 11.69 2375.7782 2079.1920 2176.6972 2125.5111 2132.7072 2114.6715 11.69_663.3587m/z 663.3587 11.69 84915.7079 131267.0233 102844.4727 108072.1180 114222.2787 112033.0222 11.69_685.3400m/z 685.3400 11.69 39477.0449 45305.7187 42497.7001 43881.4402 45402.4831 44957.1849 11.69_688.3208m/z 688.3208 11.69 3615.2535 4642.5027 4190.6090 4052.9508 4274.6151 4159.2861 11.69_716.2694m/z 716.2694 11.69 11428.8046 13612.2106 12305.0411 12425.4509 12720.5462 12526.3974 11.69_726.3395n 707.3216 11.69 8773.9430 11545.7203 10076.0033 10690.8240 10844.1259 10668.5546 11.69_727.2692m/z 727.2692 11.69 2605.2807 3061.1050 2846.9281 2861.0346 2892.8542 2935.8090 11.69_731.3294m/z 731.3294 11.69 1760.7462 2195.2789 2106.6115 2129.1439 2096.0564 2111.6597 11.69_75.0095m/z 75.0095 11.69 173.9827 182.3234 172.1633 176.6209 191.5844 183.1007 C2H4O3 Glycolic acid Glycolic acid 29805 MEDIUM 11.69_762.3354n 761.2483 11.69 4625.4295 6726.9058 5562.4654 5917.7767 6103.1594 5844.6696 11.69_763.2503m/z 763.2503 11.69 2808.5600 4272.3279 3665.5017 3882.8166 4414.3184 4026.6086 11.69_766.3275n 747.3096 11.69 9248.9471 10341.8065 9868.9853 10068.8414 10255.8063 10111.7170 11.69_772.3432n 753.3254 11.69 5613.2566 5956.7750 5968.1403 5990.0108 6138.8039 5845.8090 11.69_784.2568m/z 784.2568 11.69 1030.3952 1064.9780 1070.6104 979.0846 1042.1334 1055.9954 11.69_791.2950m/z 791.2950 11.69 816.0140 947.4859 851.2699 930.4884 861.6015 855.6332 11.69_815.2909m/z 815.2909 11.69 3464.2720 3851.4468 3759.8392 3978.3264 4132.1690 4032.6810 11.69_818.4591m/z 818.4591 11.69 1587.5928 2008.1646 1717.3822 1735.0501 1732.8647 1841.2775 11.69_840.3211n 821.3033 11.69 4941.1490 5637.8950 5415.6267 5407.9896 5688.4284 5443.9682 11.69_857.2480m/z 857.2480 11.69 1955.0366 2239.3626 2081.3966 2158.9532 2127.7707 2091.4179 11.69_878.2418m/z 878.2418 11.69 1528.4401 1933.0388 1771.0818 1783.0304 1767.4511 1855.0964 11.69_883.2772m/z 883.2772 11.69 2564.1460 2593.1014 2646.4915 2770.9914 2783.5509 2701.7086 11.69_891.2422m/z 891.2422 11.69 2153.6232 2630.0373 2543.2665 2579.7144 2779.1822 2698.8192 11.69_913.2229m/z 913.2229 11.69 816.4423 879.5389 838.8943 960.1465 1004.3989 932.7933 11.70_223.1329m/z 223.1329 11.70 326.1921 445.6997 341.2085 438.8621 426.4468 425.2423 11.70_267.1231m/z 267.1231 11.70 1821.3287 2079.1577 1960.5514 1987.6012 1982.7259 1996.8059 11.70_331.6772m/z 331.6772 11.70 3906.6472 3957.1511 4068.5614 4131.8046 4183.6836 4238.2611 11.70_509.0782m/z 509.0782 11.70 942.3995 819.8302 913.4665 830.0491 829.2136 868.7371 11.70_551.0951m/z 551.0951 11.70 2241.7506 2075.2541 2170.6784 2191.7210 2166.5158 2165.9302 11.70_611.2437m/z 611.2437 11.70 1885.6878 1742.7160 1935.5187 1841.1483 1890.7896 1928.1251 11.70_813.2613m/z 813.2613 11.70 2316.1723 3337.1297 2698.0238 2957.3527 2945.2220 3002.5570 11.70_828.2482m/z 828.2482 11.70 4708.5954 5404.2563 5269.5906 5340.1786 5505.9880 5388.0803 11.70_838.3239n 819.3061 11.70 5934.7330 7605.7845 6795.8379 7071.7862 7127.3386 7070.4642 11.70_841.2721m/z 841.2721 11.70 2892.4755 3352.1843 3292.3193 3289.5219 3476.8551 3335.8599 11.70_899.2482m/z 899.2482 11.70 914.5500 1272.0804 1166.6069 1130.9230 1143.7830 1228.0438 11.70_919.2309m/z 919.2309 11.70 820.0613 834.4701 806.4603 780.2921 831.6671 879.0872 11.71_183.1382m/z 183.1382 11.71 831.0755 875.0058 831.7094 839.5123 891.5004 804.1805 C11H20O2 Undecylenic acid 35045 MEDIUM 11.71_207.1381m/z 207.1381 11.71 17440.6784 13052.8685 15332.2862 15179.7782 14862.9568 14236.5481 11.71_231.0207m/z 231.0207 11.71 782.3333 923.4589 841.1407 802.9092 850.3780 798.4985 11.71_367.2083m/z 367.2083 11.71 3722.8639 4045.8331 3812.4518 3917.2788 3852.4490 3832.2507 11.71_443.1550m/z 443.1550 11.71 45102.4826 51057.9935 47110.9388 48032.7489 48382.1757 48898.1087 11.71_465.1363m/z 465.1363 11.71 9040.0417 9621.1121 9373.9155 9419.6398 9387.3527 9424.7729 11.71_487.1197m/z 487.1197 11.71 1562.7462 1586.7147 1512.0129 1519.1528 1583.6507 1564.6410 11.71_505.0852m/z 505.0852 11.71 895.9234 759.4950 846.7808 811.4766 839.2960 789.1255 11.71_529.1189m/z 529.1189 11.71 4449.5966 3818.5521 4202.8984 4148.4601 4150.8664 3988.8465 11.71_542.0729m/z 542.0729 11.71 3334.0578 3162.6623 3252.4379 3314.1862 3248.1541 3237.4695 11.71_553.0782m/z 553.0782 11.71 927.7315 787.7945 829.6219 864.6728 858.3153 845.2434 11.71_566.0694m/z 566.0694 11.71 1499.2129 1170.2458 1475.6334 1399.2331 1272.2308 1301.3329 11.71_569.0624m/z 569.0624 11.71 2321.5191 1984.3381 2270.5502 2272.6299 2132.6135 2199.8325 11.71_597.1082m/z 597.1082 11.71 2932.1238 2645.2066 2729.1206 2832.7401 2857.0359 2739.5284 11.71_881.2766m/z 881.2766 11.71 1877.5401 2566.0102 2148.2320 2308.6190 2254.9042 2389.8759 11.71_887.2855m/z 887.2855 11.71 1436.9104 1835.8473 1597.2500 1648.6985 1786.6933 1704.6602 11.71_909.2719m/z 909.2719 11.71 1617.7924 2198.0589 1938.0466 1964.5304 1947.3128 1903.4858 11.72_191.1068m/z 191.1068 11.72 272.9600 211.0432 232.3052 254.1269 268.0330 226.8638 11.72_211.1328m/z 211.1328 11.72 672.0222 624.5846 611.2388 676.3121 657.0069 598.6154 11.72_429.2110m/z 429.2110 11.72 10889.9140 11890.4639 11174.2152 11375.5714 11475.1035 11520.6902 11.72_451.2049m/z 451.2049 11.72 4444.1289 4880.8776 4716.3822 4737.0530 4827.6288 4741.8843 11.72_483.2478m/z 483.2478 11.72 8627.1814 9583.9784 9182.2932 9203.0126 9263.1979 9296.4280 11.72_581.2897m/z 581.2897 11.72 3200.9017 3580.4512 3407.9220 3334.6734 3562.3874 3463.0307 11.73_287.1254m/z 287.1254 11.73 558.6719 616.1824 592.0193 644.4419 592.1401 589.8665 11.73_287.6168m/z 287.6168 11.73 128.8288 116.3913 79.6725 117.1842 181.4073 112.5849 11.73_459.2193m/z 459.2193 11.73 2642.0904 2868.1631 2774.0958 2772.6364 2729.5780 2721.1906 11.73_467.2528m/z 467.2528 11.73 514.1718 658.5588 552.1029 588.6703 560.6411 562.5218 11.73_552.2710n 551.2317 11.73 10656.1933 11107.9660 10764.1346 10939.6070 10884.3802 10872.1149 11.73_557.2808m/z 557.2808 11.73 4209.0081 4664.7218 4448.5412 4571.0108 4608.1668 4526.3175 11.73_629.3428m/z 629.3428 11.73 1159.5511 1413.4536 1268.2856 1443.3611 1373.6520 1449.1977 11.74_227.1276m/z 227.1276 11.74 640.7082 583.8924 646.9248 608.6942 592.7940 634.5297 11.74_253.1434m/z 253.1434 11.74 2687.1652 2842.6713 2756.8591 2694.2747 2772.4261 2755.2724 11.74_514.1273m/z 514.1273 11.74 1641.0887 1545.9179 1546.2654 1565.9645 1633.7718 1573.8044 11.75_257.1755m/z 257.1755 11.75 1115.3363 1129.1636 1086.4700 1082.2789 1168.4210 1092.0232 C14H26O4 Tetradecanedioic acid Tetradecanedioic acid HMDB00872 MEDIUM 11.75_449.2682m/z 449.2682 11.75 660.6526 649.8029 631.5419 604.1185 639.9390 606.0351 11.75_496.0695m/z 496.0695 11.75 314.8818 417.1798 368.5928 444.1683 372.7470 372.1570 11.75_564.0598m/z 564.0598 11.75 514.8114 458.1094 527.5764 452.5083 515.5231 481.5513 11.75_595.0962m/z 595.0962 11.75 1856.0232 1741.5964 1883.5604 1852.5096 1975.7463 1836.5618 11.77_121.0288m/z 121.0288 11.77 198.7648 197.4292 199.6209 198.0044 219.0732 203.2422 C7H6O2 2-Hydroxybenzaldehyde 2-Hydroxybenzaldehyde 16008 MEDIUM 11.77_158.9468m/z 158.9468 11.77 406.6789 315.3674 357.0695 332.2619 332.5270 321.7041 11.77_165.0183m/z 165.0183 11.77 1079.5191 1175.9643 1146.9636 1115.3360 1177.7439 1139.3686 11.77_307.1178m/z 307.1178 11.77 5519.8251 5998.2204 5764.3030 5732.4759 5981.8571 5827.7170 C16H20O6 Mono-2-(carboxymethyl) hexyl phthalate 82975-93-7 HIGH 11.77_329.0994m/z 329.0994 11.77 831.5215 861.0797 851.9390 873.5882 901.6433 879.3584 11.77_329.1804m/z 329.1804 11.77 2900.7696 2784.6014 2744.0645 2850.9334 2845.9174 2753.5016 11.77_626.3520m/z 626.3520 11.77 684.3059 720.4568 689.7108 709.4112 725.1703 744.9546 11.78_348.1783m/z 348.1783 11.78 4478.9019 5015.5987 4614.6141 4846.5765 4763.2065 4752.0822 11.78_497.2589m/z 497.2589 11.78 20180.9951 20931.9215 20641.0751 20364.3334 20537.8808 20657.6930 11.79_243.1589m/z 243.1589 11.79 1517.3667 1268.2376 1393.0220 1443.6236 1401.7700 1296.3792 C13H24O4 "1,11-Undecanedicarboxylic acid" Tridecanedioic acid HMDB02327 HIGH 11.79_535.2543m/z 535.2543 11.79 2706.0105 2858.6023 2774.0891 2853.9877 2843.0957 2856.4770 11.80_262.6193m/z 262.6193 11.80 2513.2418 3026.7395 2838.6694 2922.2880 2920.2703 2679.3249 11.80_263.1227m/z 263.1227 11.80 1419.5135 1672.1113 1630.1188 1586.4901 1645.1787 1483.6737 11.80_461.2376m/z 461.2376 11.80 19521.5754 22582.7248 20614.8623 20899.2844 21412.4380 21177.7637 11.80_519.3082m/z 519.3082 11.80 5365.0143 5698.7172 5493.8772 5491.4886 5598.0276 5603.4979 11.80_548.2302m/z 548.2302 11.80 5211.8128 5356.0898 5360.4768 5370.5147 5441.0528 5360.8323 11.81_234.0436n 215.0257 11.81 1381.7600 1495.1319 1363.7549 1411.1931 1433.9167 1417.9920 11.81_319.0731m/z 319.0731 11.81 833.2251 921.1361 844.7750 900.3986 912.4332 939.2471 11.81_321.0725m/z 321.0725 11.81 376.5146 413.4760 330.7214 407.6391 434.4347 389.8478 11.81_532.3099m/z 532.3099 11.81 6628.5849 7466.2399 7032.6600 7202.0681 7262.4783 7239.9422 11.81_611.3283m/z 611.3283 11.81 627.6697 699.1913 658.4120 672.8689 672.0309 695.0608 11.81_672.3021m/z 672.3021 11.81 1008.4707 1257.3396 1119.6732 1208.8074 1273.1915 1270.9112 11.82_273.1664m/z 273.1664 11.82 393.9612 451.3972 430.9907 443.9943 469.8615 434.8947 11.82_391.1967m/z 391.1967 11.82 2214.8793 2400.3285 2288.8297 2326.6634 2407.0009 2373.0152 11.83_343.1791m/z 343.1791 11.83 10210.6757 10768.9794 10460.8283 10562.4378 10541.1315 10360.4577 11.83_443.2258m/z 443.2258 11.83 5289.9678 5883.8884 5479.9931 5742.9751 5679.0821 5688.0158 11.84_291.1584m/z 291.1584 11.84 945.3084 991.1400 985.0657 984.2074 999.2058 974.4372 C17H24O4 Monoisononyl phthalate 106610-61-1 HIGH 11.85_216.9736m/z 216.9736 11.85 1380.2627 1138.3379 1286.9782 1282.9581 1205.5170 1209.2640 11.85_319.6621m/z 319.6621 11.85 533.1236 657.6984 637.3953 566.6470 648.3758 579.3291 11.85_369.1731m/z 369.1731 11.85 43441.9797 50464.8711 46754.2469 47403.6457 48171.0041 48437.1350 11.85_437.1621m/z 437.1621 11.85 2226.9394 2353.8763 2330.8417 2294.3324 2350.5083 2281.6807 11.85_627.2027m/z 627.2027 11.85 964.0654 1016.8040 1004.0955 1002.4707 1048.4267 984.4070 11.85_640.3319m/z 640.3319 11.85 10157.3544 12054.8513 10845.2440 11110.7641 11114.0322 11507.0805 11.85_662.3121m/z 662.3121 11.85 2778.3797 3343.8992 2951.4115 2998.9089 3190.9671 3031.1361 11.85_684.2617m/z 684.2617 11.85 819.4733 1188.6203 1021.1882 1077.1331 928.0408 931.4300 11.85_724.2663m/z 724.2663 11.85 433.9143 602.0141 545.6599 539.0096 557.8777 537.9242 11.85_730.2503m/z 730.2503 11.85 782.8237 995.6465 841.6058 874.8857 878.4456 904.4087 11.86_132.9808m/z 132.9808 11.86 234.4869 194.6187 202.9953 215.6328 192.8847 187.9131 11.86_257.1695m/z 257.1695 11.86 90.9932 161.7425 153.6501 121.1204 149.9877 157.8785 11.86_320.1636m/z 320.1636 11.86 320.6769 384.0688 369.0465 354.2243 340.8445 301.4229 11.86_407.2787m/z 407.2787 11.86 10490.5597 12041.8991 11261.6954 11301.7293 11571.0651 11556.8782 C24H40O5 Cholic acid Cholic acid HMDB00619 HIGH 11.86_475.2605m/z 475.2605 11.86 2224.9363 2469.5888 2354.2535 2325.4665 2395.1069 2316.9833 11.86_491.2275m/z 491.2275 11.86 6334.8040 7083.4635 6633.8588 6768.2814 6784.8796 6667.9991 11.86_514.1323m/z 514.1323 11.86 311.5431 381.9651 375.0386 325.4150 374.7653 324.3200 11.86_559.2234m/z 559.2234 11.86 2492.6991 2674.9367 2608.3887 2705.1143 2614.1430 2617.9583 11.87_223.0272m/z 223.0272 11.87 2645.9124 2139.1413 2202.7740 1761.5121 2290.6869 2221.2084 11.87_253.1793m/z 253.1793 11.87 335.3611 378.8500 350.4548 351.4515 371.1028 377.2588 11.87_310.6565m/z 310.6565 11.87 1186.3610 1312.8012 1321.1043 1310.5479 1320.0043 1167.4188 11.87_521.2386m/z 521.2386 11.87 3655.5555 4099.2733 3869.7766 3928.2346 3937.1415 3969.4708 11.87_622.3213m/z 622.3213 11.87 11121.1121 13141.8216 11864.0558 12128.5450 12489.0993 12635.3877 11.87_644.2976m/z 644.2976 11.87 4560.3979 5631.7373 5074.5853 5188.7317 5251.5719 5010.0239 11.87_666.2523m/z 666.2523 11.87 1556.6115 2095.4565 1862.3999 1826.1134 1742.2799 1801.2217 11.87_706.2635m/z 706.2635 11.87 1146.3219 1662.8873 1381.5757 1419.1476 1434.5558 1324.0304 11.87_712.2862m/z 712.2862 11.87 391.1272 474.7871 383.6493 453.1563 435.4878 451.6437 11.87_722.2166m/z 722.2166 11.87 181.5063 285.0614 220.7580 233.0399 293.6300 293.5901 11.89_227.1637m/z 227.1637 11.89 299.9671 286.2032 316.2594 274.9288 268.4210 258.5753 11.89_271.6247m/z 271.6247 11.89 97.9948 124.6322 119.1976 114.8995 116.2592 87.4482 11.89_469.2251m/z 469.2251 11.89 16283.0002 18364.4330 17546.4074 17874.0803 18156.8918 18216.5573 11.89_544.2565m/z 544.2565 11.89 2967.8998 3257.9751 3051.6193 3061.4723 3118.4986 3104.0403 11.89_608.3396m/z 608.3396 11.89 1119.9764 1317.8859 1298.2496 1370.2616 1337.1885 1345.6003 11.90_295.1576m/z 295.1576 11.90 259.9423 374.2100 252.9521 322.0884 324.9296 321.8668 11.90_567.3048m/z 567.3048 11.90 1325.7430 1442.5765 1339.0262 1376.2612 1447.3247 1366.8733 11.91_288.6183m/z 288.6183 11.91 4497.9259 5203.7573 4807.5899 5030.6735 4893.2147 4850.6252 11.91_289.1198m/z 289.1198 11.91 1711.9214 2014.3346 1921.9871 1947.5223 1879.8207 1856.1580 11.91_463.2329m/z 463.2329 11.91 29983.1691 34329.6426 31588.0676 32134.3503 32962.1252 32836.3184 11.91_483.0924m/z 483.0924 11.91 824.7833 969.4417 822.5382 866.8888 822.4568 782.7978 11.91_505.2581m/z 505.2581 11.91 4775.7657 5170.2195 4905.9955 5074.4632 5072.7878 5016.2895 11.91_531.2215m/z 531.2215 11.91 3518.7792 3842.6252 3666.1910 3765.3050 3675.0363 3700.9190 11.91_661.1875m/z 661.1875 11.91 972.7825 1029.5963 939.7784 996.2024 955.3617 933.1030 11.92_251.1280m/z 251.1280 11.92 352.0339 357.8178 324.8972 352.6053 310.8717 343.2025 11.92_357.2490m/z 357.2490 11.92 1250.2029 1380.1516 1306.9102 1370.9131 1279.2716 1252.0714 11.92_411.2003m/z 411.2003 11.92 10952.8254 12197.9303 11424.3773 11495.2127 11607.3176 11604.0274 C28H28O3 Adapalene 31174 MEDIUM 11.92_459.2328m/z 459.2328 11.92 16351.1993 18763.6170 17448.4177 17888.6686 17863.6932 17837.8481 11.93_195.1380m/z 195.1380 11.93 1368.5114 1277.7821 1249.0016 1338.4286 1258.3630 1181.1782 C12H20O2 "Ethyl 2Z,4E-decadienoic acid" HIGH 11.93_215.1630m/z 215.1630 11.93 529.7899 453.7246 472.8720 567.5421 475.3190 424.5031 11.93_239.1274m/z 239.1274 11.93 586.5129 521.2795 538.6338 543.8229 565.8348 542.0294 11.93_674.3147m/z 674.3147 11.93 369.7939 486.8910 469.9381 482.9473 485.8864 424.0869 11.94_374.2436m/z 374.2436 11.94 12189.2311 26548.7767 16602.1299 18878.1879 16758.4416 18125.9188 11.94_420.2481m/z 420.2481 11.94 5230.0587 9901.3388 6527.6135 7291.9568 6541.7696 7160.5613 11.94_525.2682m/z 525.2682 11.94 28452.6868 32522.1696 30439.4918 30768.5409 31354.0118 31659.8128 11.94_593.2539m/z 593.2539 11.94 1200.4722 1278.2134 1291.8292 1286.3541 1330.3231 1351.2531 11.94_651.3789m/z 651.3789 11.94 407.9648 483.5470 400.9704 400.1916 423.2105 463.3382 11.94_698.3734m/z 698.3734 11.94 10283.0367 12266.0081 11635.7247 11898.4824 12030.0637 11691.2073 11.94_766.3595m/z 766.3595 11.94 854.8886 933.8971 866.4730 915.8487 895.6795 917.8223 11.95_253.9171m/z 253.9171 11.95 1509.4354 1114.7955 1423.6074 1234.8278 1254.0629 1233.4194 11.95_264.6284m/z 264.6284 11.95 78.1622 149.4672 83.8157 101.2459 130.2068 106.3325 11.95_297.6201m/z 297.6201 11.95 101.1597 69.0501 68.5827 62.5149 92.7867 86.2353 11.95_529.2640m/z 529.2640 11.95 1847.9490 2099.9162 2005.5777 1990.3129 1959.2941 2075.9340 11.95_649.3622m/z 649.3622 11.95 356.1348 427.5828 390.7860 383.7811 410.8516 437.0007 11.96_243.1588m/z 243.1588 11.96 1004.4998 898.7246 874.0981 978.8586 887.9425 861.0326 C13H24O4 "1,11-Undecanedicarboxylic acid" Tridecanedioic acid HMDB02327 MEDIUM 11.98_211.1330m/z 211.1330 11.98 163.3722 172.9592 159.4727 167.5037 162.1483 156.1261 11.98_280.1146m/z 280.1146 11.98 2690.8847 3063.5241 2688.8692 2957.8654 2940.0764 2770.8546 C10H17N7O4 Saxitoxin Saxitoxin 610951 MEDIUM 11.98_519.3105m/z 519.3105 11.98 5371.9729 5911.4439 5619.5345 5739.1348 5663.6268 5738.6847 11.98_744.4235m/z 744.4235 11.98 1818.4872 6540.7871 2944.7215 3417.5941 3012.0449 3250.0127 11.99_257.1825m/z 257.1825 11.99 265.5403 297.7091 303.6421 309.1675 282.7375 263.9114 11.99_270.1708m/z 270.1708 11.99 679.7769 690.9190 669.6175 517.4910 570.3792 546.0495 11.99_369.1731m/z 369.1731 11.99 151869.3468 174885.5754 167098.2573 171723.4140 176320.4422 175659.4482 11.99_369.3321m/z 369.3321 11.99 2827.2242 4094.7030 3338.8465 3369.6733 3445.7800 3852.1843 11.99_417.2118m/z 417.2118 11.99 59797.6234 68568.2176 63237.6771 64272.3573 65666.0866 65303.9910 11.99_427.1315m/z 427.1315 11.99 550.1457 594.6199 652.1135 653.9520 610.3423 607.9491 11.99_437.1605m/z 437.1605 11.99 5606.8763 6048.8847 5827.5914 6011.5900 5991.5254 5857.8446 11.99_439.1924m/z 439.1924 11.99 11322.2208 12282.6814 11677.4233 11948.0090 11971.8956 12028.6350 11.99_499.1317m/z 499.1317 11.99 1079.2719 1208.6430 1246.1644 1081.1693 1185.4443 1198.3911 11.99_516.1273m/z 516.1273 11.99 1870.2332 2253.1601 2151.6523 2072.3477 2100.3307 2284.6625 11.99_545.1397m/z 545.1397 11.99 599.7995 588.8224 620.2904 605.1933 559.5439 616.0961 11.99_567.1180m/z 567.1180 11.99 365.1216 490.2166 543.4112 461.8341 432.3021 456.8986 11.99_573.1798m/z 573.1798 11.99 3519.6101 3673.7509 3545.4999 3601.2480 3783.2641 3702.7149 11.99_581.2857m/z 581.2857 11.99 1879.6033 2200.7949 2007.7850 2016.0637 2077.1714 2088.7077 11.99_627.3351m/z 627.3351 11.99 1732.7123 2022.9605 1940.4404 1985.2460 1988.2858 1889.2074 11.99_761.3354m/z 761.3354 11.99 926.7630 1346.3276 1089.1575 1206.8199 1156.3414 1160.6236 11.99_787.3908m/z 787.3908 11.99 300.0649 590.6571 396.5477 472.5274 521.9954 453.7851 11.99_96.9603m/z 96.9603 11.99 184.4746 199.7055 175.4625 193.2022 191.1935 187.3473 H2O4S Sulfuric acid Trichilin A 26836 MEDIUM 12.00_132.9800m/z 132.9800 12.00 306.1536 238.0798 289.3140 285.8254 272.0187 283.3158 12.00_735.3555m/z 735.3555 12.00 300.2279 434.6530 367.9476 366.9090 363.6784 381.6279 12.01_213.1483m/z 213.1483 12.01 503.9520 504.0714 555.2529 536.9957 482.9620 486.0874 12.01_227.1615m/z 227.1615 12.01 294.6093 305.4175 307.1749 328.3884 334.7563 285.6365 12.01_319.1745m/z 319.1745 12.01 1827.3594 2065.5392 1944.1277 1980.7256 1943.2483 1929.9785 12.01_608.3426m/z 608.3426 12.01 1367.3020 1724.2088 1468.7867 1540.5733 1468.9951 1587.4285 12.02_201.1475m/z 201.1475 12.02 465.3298 430.3958 443.0407 498.6975 435.5436 448.4267 12.02_263.1265m/z 263.1265 12.02 316.7648 411.6709 342.9479 321.7938 339.6321 303.2372 12.02_471.2402m/z 471.2402 12.02 10366.7758 11681.1797 10872.3003 10918.8489 11042.5445 11238.5411 12.02_534.2996n 515.2817 12.02 6357.5540 6764.7358 6476.6767 6513.2990 6500.4366 6581.4550 12.03_236.1401m/z 236.1401 12.03 449.8639 417.4541 415.7457 430.5297 421.3188 410.5896 12.03_251.1614m/z 251.1614 12.03 800.2046 865.7455 776.0007 825.4479 764.3181 772.4572 12.03_283.1871m/z 283.1871 12.03 533.4325 510.4432 467.5742 514.9385 451.8614 478.6023 12.04_371.2418m/z 371.2418 12.04 383.7039 528.5804 474.2122 510.5530 480.8475 498.2104 12.04_544.2523m/z 544.2523 12.04 4674.5244 5178.4719 4837.8452 4935.7726 5026.0293 5093.5347 12.04_567.3143m/z 567.3143 12.04 7482.6053 8535.4420 8053.2033 8285.0324 8147.1245 8326.9179 12.04_611.3417m/z 611.3417 12.04 4069.9106 4908.2686 4604.8770 4718.3061 4711.8738 4614.1704 12.04_676.3344m/z 676.3344 12.04 1499.9142 1864.4386 1706.9782 1860.7135 1775.4373 1679.1314 12.05_209.1531m/z 209.1531 12.05 548.2500 483.8129 521.0519 548.3862 490.6686 468.0416 12.05_248.9053m/z 248.9053 12.05 309.9203 227.1647 284.2000 250.9508 251.7192 271.7592 12.05_309.1696m/z 309.1696 12.05 6556.4540 5591.4631 6048.9010 6133.1228 5704.5949 5698.1538 12.05_531.2249m/z 531.2249 12.05 1369.0655 1465.8665 1455.0971 1431.7051 1370.5111 1452.8855 12.05_589.2909m/z 589.2909 12.05 1241.3663 1342.9088 1306.4659 1343.8477 1237.1100 1260.5480 12.06_254.1743m/z 254.1743 12.06 2007.4852 2184.2474 1975.8576 2079.6826 1925.6928 2087.1412 12.06_263.6267m/z 263.6267 12.06 475.3061 666.9481 563.9637 555.2085 577.5782 540.0288 12.06_442.2460m/z 442.2460 12.06 5835.2923 6466.6108 6086.9173 6242.5545 6132.7543 6204.2461 12.06_456.2029m/z 456.2029 12.06 3081.9676 3467.8805 3228.4107 3257.9089 3233.7414 3349.2462 12.06_467.2631m/z 467.2631 12.06 9748.1832 11092.1679 10314.4801 10422.5867 10375.1579 10529.7496 12.06_535.2474m/z 535.2474 12.06 3344.0634 3740.7863 3536.3166 3525.1631 3470.2110 3566.2118 12.06_612.1931m/z 612.1931 12.06 1200.7964 1447.3536 1334.1880 1402.0356 1448.4455 1436.4478 12.06_665.1914m/z 665.1914 12.06 1014.4013 1291.9795 1118.4495 1226.7855 1118.0347 1195.0489 12.07_277.1789m/z 277.1789 12.07 872.1924 793.3852 869.2258 877.3476 784.7132 813.3172 12.07_329.2320m/z 329.2320 12.07 8725.8166 7070.7391 7988.0172 8196.8261 7588.8342 7629.2038 12.08_481.0448m/z 481.0448 12.08 2420.9185 3067.0360 2668.2982 2788.6384 2673.7203 2685.6625 12.08_483.0437m/z 483.0437 12.08 2003.2951 2596.3857 2333.5200 2476.7483 2351.4753 2284.2311 12.08_565.2496m/z 565.2496 12.08 3591.2160 3998.5568 3764.7191 3866.6843 3828.9699 3791.9978 12.09_357.1817m/z 357.1817 12.09 2313.9980 2412.3284 2272.9819 2287.7408 2309.3870 2332.8321 12.09_399.1652m/z 399.1652 12.09 2776.0812 2951.6950 2825.7359 2866.7732 2905.4058 2887.7618 12.09_421.1462m/z 421.1462 12.09 782.4719 831.2626 839.1870 842.0763 814.6000 859.3670 12.09_476.0981m/z 476.0981 12.09 473.7743 549.0421 470.4635 493.6143 457.3453 476.1658 12.09_497.2726m/z 497.2726 12.09 15559.4650 17129.3615 16043.5816 16380.8352 16269.2971 16435.6308 12.09_628.3396m/z 628.3396 12.09 681.1253 788.3510 684.4692 785.1943 752.6724 713.6910 12.10_220.1454m/z 220.1454 12.10 759.0880 593.5703 658.5076 675.2912 615.1508 632.8310 12.10_221.1534m/z 221.1534 12.10 3194.2517 2664.4025 2853.5844 2921.4572 2780.8671 2719.8643 12.10_236.1043m/z 236.1043 12.10 4926.3116 4162.5314 4433.7255 4500.3377 4291.0697 4096.9657 12.10_288.6185m/z 288.6185 12.10 15694.1973 18632.6533 17137.6861 17591.5876 17357.2835 17215.8359 12.10_289.1198m/z 289.1198 12.10 5411.7429 6297.2790 5807.7659 5894.9606 5816.0547 5767.1494 12.10_293.1746m/z 293.1746 12.10 6356.3459 5470.4094 5820.1330 6034.6837 5801.2269 5634.0492 C17H26O4 6-Gingerol HIGH 12.11_461.2369m/z 461.2369 12.11 14881.0170 16802.1592 15462.0373 16237.8388 16503.3102 16287.2196 12.11_483.2404m/z 483.2404 12.11 4765.2009 5152.8658 4808.9405 4956.5076 4918.8923 5099.7327 12.12_253.1108m/z 253.1108 12.12 493.3536 510.5281 468.6895 514.1629 470.0430 493.1233 12.13_183.1381m/z 183.1381 12.13 287.2635 371.6700 304.6337 326.0625 337.2532 301.6339 C11H20O2 Undecylenic acid 35045 MEDIUM 12.13_227.1277m/z 227.1277 12.13 2323.7097 2509.9180 2367.9055 2414.4337 2362.0675 2380.6116 12.13_348.1741m/z 348.1741 12.13 91.8200 121.8186 157.9761 146.4990 156.0210 129.1792 12.13_826.3029m/z 826.3029 12.13 189.3304 322.3275 262.7819 230.3219 238.3548 276.0894 12.14_187.1326m/z 187.1326 12.14 347.8915 344.4593 364.3071 379.5372 339.3256 357.6028 12.14_201.1480m/z 201.1480 12.14 276.2655 245.1134 287.2050 266.8848 273.5902 290.8237 12.14_469.2259m/z 469.2259 12.14 30418.5306 34231.9273 32128.9851 32919.1168 33350.7924 33668.1069 12.16_168.9744m/z 168.9744 12.16 157.8667 142.8786 160.5675 158.3559 150.3693 154.6588 12.16_453.2145m/z 453.2145 12.16 3577.7953 3992.9929 3758.9245 3791.9452 3875.2175 3887.0946 12.16_583.3088m/z 583.3088 12.16 5640.5813 6431.9999 5959.4711 6073.1295 6104.3761 6133.7614 12.16_610.3562m/z 610.3562 12.16 1681.4008 1991.0810 1853.9575 1894.2148 1887.1842 1848.0759 12.16_624.3053n 623.3386 12.16 6890.5896 7977.2895 7564.6738 7744.5135 7613.8985 7611.7734 12.17_253.9174m/z 253.9174 12.17 457.5959 313.3048 396.8243 341.2544 292.4324 328.3967 12.17_257.1746m/z 257.1746 12.17 110.8943 167.0439 76.2967 110.1592 129.1086 92.7399 12.17_329.2321m/z 329.2321 12.17 12303.5962 10249.4108 11481.4806 11847.1072 11151.1236 11215.4973 12.17_471.1248m/z 471.1248 12.17 878.8784 1121.8389 924.1253 974.0890 924.1495 974.5776 12.17_563.2669m/z 563.2669 12.17 1793.2668 2000.1496 1661.8535 1816.2303 1736.0717 1859.5253 12.17_608.3374m/z 608.3374 12.17 419.7510 565.1690 509.5097 486.3929 465.0443 506.9768 12.18_132.9805m/z 132.9805 12.18 364.1775 294.1310 330.0202 335.6306 320.8139 313.8918 12.18_287.1820m/z 287.1820 12.18 437.6785 492.8474 411.7869 404.2302 418.9504 422.0286 12.19_279.1590m/z 279.1590 12.19 417.6006 432.8941 454.2981 486.3993 396.6267 425.7038 12.19_573.2123m/z 573.2123 12.19 1766.8342 1966.5323 1761.1845 1897.6034 1903.8891 1840.5930 12.21_251.1616m/z 251.1616 12.21 188.9086 230.2487 176.9769 217.5102 206.4511 218.4123 12.21_283.1891m/z 283.1891 12.21 1076.9461 903.9898 1063.0311 1038.0542 1009.1947 1006.0512 12.21_448.3045m/z 448.3045 12.21 2317.7779 2616.8760 2438.4427 2529.4227 2530.5771 2456.9538 12.22_487.2523m/z 487.2523 12.22 3575.5049 3936.0197 3742.2831 3837.8175 3768.5929 3747.4770 12.22_705.1311m/z 705.1311 12.22 1250.5955 1492.2449 1350.6804 1432.9447 1377.6089 1471.0358 12.22_787.1374n 768.1196 12.22 1246.2120 1323.2636 1354.7036 1308.9658 1253.7568 1202.5309 12.22_807.1051m/z 807.1051 12.22 431.8959 429.1438 416.8831 419.8187 364.7087 284.5494 12.23_183.1380m/z 183.1380 12.23 328.0144 407.7313 362.0588 343.9235 354.5307 367.0762 C11H20O2 Undecylenic acid 35045 MEDIUM 12.23_194.0812m/z 194.0812 12.23 3977.8208 3191.7730 3618.8351 3660.3523 3387.3068 3377.1648 12.23_227.1277m/z 227.1277 12.23 5347.1770 5880.1517 5666.2605 5676.9966 5785.0403 5737.9143 12.23_229.1413m/z 229.1413 12.23 535.6349 507.5536 555.6611 502.0583 541.1785 507.5629 12.23_462.9742m/z 462.9742 12.23 1424.5686 1668.6006 1511.9717 1543.8273 1502.5517 1551.3903 12.23_464.9717m/z 464.9717 12.23 1315.3043 1501.9965 1375.5277 1405.0844 1433.1934 1440.7958 12.23_465.2485m/z 465.2485 12.23 320069.3505 356848.6004 343431.7402 346736.6242 354169.5749 353585.3096 12.23_465.4274m/z 465.4274 12.23 7324.0361 9074.0875 7609.9107 7448.1381 7702.2567 8730.8329 12.23_523.2097m/z 523.2097 12.23 4244.7851 4406.8241 4377.8559 4418.9717 4409.2490 4407.8930 12.23_529.2193m/z 529.2193 12.23 3593.2180 3903.4766 3777.8687 3944.8061 3831.9345 3868.5199 12.23_533.2353m/z 533.2353 12.23 27915.6348 29063.7519 28309.6144 28815.0334 28648.2563 28831.5780 12.23_553.2473m/z 553.2473 12.23 7715.6125 8579.0994 8097.1521 8223.7601 8073.3951 8042.9779 12.23_565.1572m/z 565.1572 12.23 3617.2234 3730.1127 3662.4872 3735.6602 3771.4112 3803.0513 12.23_574.2407n 555.2229 12.23 18149.2500 19757.1013 18863.5678 19443.7562 19023.0704 19037.0184 12.23_575.1709m/z 575.1709 12.23 2508.0254 2724.9890 2637.3648 2662.2503 2592.6235 2670.5961 12.23_582.1575n 581.2204 12.23 7257.2767 7602.8663 7322.2173 7474.6093 7460.9994 7481.7459 12.23_596.1849n 595.2057 12.23 9732.1333 9865.1966 9943.6401 10019.2417 10025.3456 10259.4689 12.23_599.1191m/z 599.1191 12.23 1409.3162 1487.2450 1478.4411 1497.3570 1495.2563 1429.0525 12.23_601.1121m/z 601.1121 12.23 790.8218 1105.9195 887.1702 917.8360 901.2506 956.2175 12.23_603.1122m/z 603.1122 12.23 1057.5284 1359.7925 1178.4771 1199.0584 1234.6712 1207.7785 12.23_605.1966m/z 605.1966 12.23 1809.9199 1995.3344 1804.9971 1916.0955 1883.0658 1874.0990 12.23_610.1699m/z 610.1699 12.23 6730.6049 6970.6161 6803.7048 6908.1206 7020.1293 7010.7669 12.23_620.2406n 601.2227 12.23 7670.0323 7929.8171 7897.0846 7971.2829 7919.2552 7721.1624 12.23_641.1586m/z 641.1586 12.23 1594.6910 1562.0559 1582.2013 1562.7142 1560.9021 1565.4539 12.23_643.1590m/z 643.1590 12.23 1393.5673 1504.2071 1462.7607 1495.7763 1433.1645 1467.3560 12.23_647.2063m/z 647.2063 12.23 2625.8596 3188.2548 2930.5277 3115.4462 2919.6629 3014.2113 12.23_650.2106n 649.2124 12.23 4590.9143 5225.5082 4774.0781 5034.4697 4935.2978 4809.9292 12.23_664.2024n 663.1921 12.23 9059.8592 10251.7925 9581.5460 10006.8235 9966.4640 9910.3529 12.23_669.2066m/z 669.2066 12.23 2968.3903 3259.0532 3193.2752 3284.0490 3092.6719 3142.3534 12.23_674.1682m/z 674.1682 12.23 459.1040 561.7008 515.7437 515.7359 531.6023 461.2456 12.23_679.1748n 678.1575 12.23 3823.9162 3930.1920 3960.9664 4035.4793 3901.6632 3950.7715 12.23_694.1381m/z 694.1381 12.23 1613.7039 2089.0595 1754.0096 2025.6413 1918.8399 1982.4237 12.23_704.1990n 685.1812 12.23 3398.2492 4296.7145 3769.4764 4093.0686 4000.0939 3902.8522 12.23_713.1500m/z 713.1500 12.23 1048.9515 1208.0835 1091.9682 1215.5286 1143.6894 1201.9638 12.23_719.1561n 700.1383 12.23 1282.9036 1301.5778 1214.0742 1339.6305 1337.1963 1283.4187 12.23_720.1066m/z 720.1066 12.23 310.9922 342.3897 329.9224 309.1608 302.6422 377.3524 12.23_729.1698n 710.1519 12.23 969.9108 1278.6742 1073.1838 1029.2557 1020.4033 1104.7481 12.23_741.1468n 722.1290 12.23 927.8072 1096.1998 1023.6263 1060.2781 968.7683 1109.5611 12.23_746.1396m/z 746.1396 12.23 828.6117 868.5185 855.9476 935.7960 919.4644 893.1790 12.23_748.1362m/z 748.1362 12.23 378.9898 327.8536 385.1160 353.0035 412.9113 456.6127 12.23_750.1946n 731.1768 12.23 2335.8140 2439.0801 2339.3491 2569.1999 2319.0449 2319.6424 12.23_762.1099m/z 762.1099 12.23 1446.7570 1612.0452 1723.5177 1679.6257 1765.0026 1546.8898 12.23_771.1148m/z 771.1148 12.23 387.1182 551.9444 440.8101 467.3744 427.1734 455.3400 12.23_793.1362m/z 793.1362 12.23 745.9286 735.6943 664.6031 727.0757 678.3463 712.4037 12.23_799.1633m/z 799.1633 12.23 1304.1172 1544.3860 1364.7716 1487.2361 1486.9973 1512.8801 12.23_815.1182m/z 815.1182 12.23 570.4336 551.0701 549.0464 449.5171 476.0840 439.9047 12.23_823.1160m/z 823.1160 12.23 1615.2879 1650.4398 1495.7364 1588.4042 1656.9062 1598.3769 12.23_830.0934m/z 830.0934 12.23 827.6845 645.9882 779.7334 742.6729 778.0617 805.0150 12.23_835.0922m/z 835.0922 12.23 658.8126 660.4681 710.2207 516.7027 687.9049 632.0799 12.23_840.1276n 839.0953 12.23 481.7071 435.2814 573.9998 556.1384 573.5203 541.9606 12.23_867.1341m/z 867.1341 12.23 477.5496 485.5843 566.5447 474.7787 541.0356 425.7085 12.23_931.5034m/z 931.5034 12.23 8071.2012 13800.8990 10230.1837 10971.6460 11051.5395 11343.5694 12.23_953.4851m/z 953.4851 12.23 10810.3549 16570.7977 13314.7724 13806.8735 14153.0613 14223.8743 12.23_984.4138m/z 984.4138 12.23 1026.8567 1679.8530 1240.0783 1333.5489 1375.5900 1387.8747 12.24_193.1588m/z 193.1588 12.24 1196.8386 987.4347 1142.8578 1107.8298 1069.4675 1072.0454 12.24_209.1526m/z 209.1526 12.24 320.9288 292.9043 296.3329 288.5997 279.5399 314.5693 12.24_249.1847m/z 249.1847 12.24 1101.9370 880.9116 1011.4065 1015.7008 987.5898 1001.5736 12.24_293.1748m/z 293.1748 12.24 19762.4339 16074.7109 18305.0403 18623.6775 17647.5139 17585.7619 C17H26O4 6-Gingerol MEDIUM 12.24_407.2772m/z 407.2772 12.24 1216.1038 1359.1578 1296.3974 1302.9575 1287.8812 1300.6677 C24H40O5 Cholic acid Cholic acid HMDB00619 HIGH 12.24_429.0378m/z 429.0378 12.24 556.8421 612.8290 563.0467 619.6125 565.3585 547.6549 12.24_431.0360m/z 431.0360 12.24 463.2285 511.1571 543.5265 537.9865 493.6954 469.4530 12.24_592.3447m/z 592.3447 12.24 821.2611 982.5213 889.0319 982.0424 1027.9551 1024.8440 12.24_640.3309m/z 640.3309 12.24 2388.8707 2933.7271 2663.4291 2768.9828 2740.0999 2785.8804 12.24_726.1765n 707.1586 12.24 2998.4801 3691.2998 3383.4391 3410.5913 3564.3351 3444.2441 12.24_737.1834m/z 737.1834 12.24 919.1042 1046.2423 948.1405 964.8371 934.0836 1048.7118 12.24_745.3626m/z 745.3626 12.24 2892.9440 3475.1810 3105.4800 3275.5240 3235.5611 3327.5768 12.24_781.4108m/z 781.4108 12.24 707.0119 851.0577 850.4777 955.9854 755.0925 843.7472 12.24_785.1213m/z 785.1213 12.24 265.0226 245.4533 236.4875 221.3203 223.0184 214.6646 12.24_819.0999m/z 819.0999 12.24 283.3091 293.0597 275.8772 268.3510 344.1694 314.8851 12.24_861.1242m/z 861.1242 12.24 369.1348 440.0257 450.7937 386.7473 441.5213 439.7921 12.25_201.1476m/z 201.1476 12.25 530.3925 455.1704 475.7311 489.9602 471.5869 442.0531 12.25_243.1590m/z 243.1590 12.25 1789.3245 1901.6469 1824.5935 1767.1366 1766.3513 1779.0519 C13H24O4 "1,11-Undecanedicarboxylic acid" Tridecanedioic acid HMDB02327 HIGH 12.26_403.2330m/z 403.2330 12.26 14014.1984 14642.0690 14356.0669 14658.7545 14656.3532 14514.3022 12.26_507.2236m/z 507.2236 12.26 1189.1039 1269.4944 1248.1466 1265.1576 1270.3950 1282.7960 12.27_313.1499m/z 313.1499 12.27 2019.5826 1795.1536 1892.1908 1899.4045 1855.1491 1803.4278 12.27_415.2152m/z 415.2152 12.27 2802.8197 3033.3977 2898.7080 2868.1631 2916.1450 2917.3277 12.28_255.1579m/z 255.1579 12.28 1036.7509 1061.7509 1069.2041 1053.1362 984.5695 1022.1697 12.28_281.1704m/z 281.1704 12.28 1107.0516 1101.3514 1150.1834 1123.1056 1095.5774 1128.3332 12.28_802.3838m/z 802.3838 12.28 589.8559 834.4217 753.8368 705.6850 751.3538 734.2385 12.29_580.2970m/z 580.2970 12.29 743.4437 843.9171 869.9065 825.6783 821.8097 860.1624 12.30_577.2567m/z 577.2567 12.30 1414.1608 1513.6302 1422.6083 1513.7592 1487.1604 1520.6405 12.30_629.3520m/z 629.3520 12.30 12099.5911 13988.6162 13265.3864 13799.7639 13614.7194 13476.5732 12.30_656.3620m/z 656.3620 12.30 279.2109 334.7059 268.0565 329.5054 295.2368 335.7752 12.30_682.2557m/z 682.2557 12.30 411.8379 612.2422 533.6517 606.2104 507.0515 504.6979 12.30_697.3402m/z 697.3402 12.30 1038.0684 1151.1296 1103.6151 1172.1010 1130.1584 1158.6754 12.32_565.2907m/z 565.2907 12.32 2597.1145 2675.7748 2600.9382 2658.4010 2581.6365 2549.0976 12.32_598.2814m/z 598.2814 12.32 1598.6954 1828.3193 1721.0555 1775.9859 1753.8028 1825.6622 12.32_626.3522m/z 626.3522 12.32 6723.9889 7925.9330 7430.8371 7707.4296 7561.0771 7556.3653 12.33_253.9173m/z 253.9173 12.33 911.9865 612.1474 801.9881 792.0675 725.2951 673.5308 12.33_269.1734m/z 269.1734 12.33 497.1480 536.8909 523.3337 527.6046 505.0027 491.7085 12.33_451.1783m/z 451.1783 12.33 2973.8246 3419.7676 3261.7531 3407.8718 3271.0402 3274.3116 12.34_254.6215m/z 254.6215 12.34 262.0748 298.0621 278.0954 273.7637 309.6012 266.2074 12.34_539.2791m/z 539.2791 12.34 1769.8018 1915.7413 1856.2691 1900.1381 1865.9738 1902.0560 12.35_241.1779m/z 241.1779 12.35 699.6095 617.2487 594.8795 542.4004 550.7385 594.9756 12.35_324.7601m/z 324.7601 12.35 698.9662 558.0500 692.1065 584.8631 586.1599 602.5857 12.35_374.1968m/z 374.1968 12.35 819.3404 968.2623 826.8655 925.3768 867.2961 878.8380 12.36_343.2044m/z 343.2044 12.36 1978.8289 2025.0210 1976.0956 1993.8635 1891.3081 2023.2750 12.36_357.1848m/z 357.1848 12.36 3218.8142 3244.1178 3290.7102 3354.9595 3313.7293 3272.3343 12.36_455.2274m/z 455.2274 12.36 6742.9792 7826.4613 7204.6692 7406.3954 7385.4564 7484.5134 12.36_498.2849m/z 498.2849 12.36 3908.7946 4402.4980 4321.7777 4284.7181 4127.1275 4168.2513 12.38_267.1578m/z 267.1578 12.38 474.1533 521.9703 481.0329 455.6573 433.2922 421.0412 12.38_441.2122m/z 441.2122 12.38 9172.5377 10341.2554 9561.2966 9700.8734 9651.6489 9835.8726 12.38_563.2764m/z 563.2764 12.38 1391.2731 1528.9322 1452.1000 1455.0809 1373.9756 1459.0108 12.38_592.3452m/z 592.3452 12.38 564.6770 659.4586 634.4985 615.8122 599.6902 629.1713 12.39_143.1071m/z 143.1071 12.39 907.2934 992.9458 886.9431 978.2832 989.8506 990.6556 C8H16O2 Caprylic acid Caprylic acid HMDB00482 MEDIUM 12.39_215.1276m/z 215.1276 12.39 588.6180 600.4051 579.7170 612.5362 554.5863 596.8978 C11H20O4 Undecanedioic acid Undecanedioic acid HMDB00888 HIGH 12.39_253.1436m/z 253.1436 12.39 2830.2170 3125.2420 2826.6185 3018.9054 2856.9564 2915.7333 12.39_283.1155m/z 283.1155 12.39 383.0998 383.4918 357.9828 366.8287 389.5040 388.5074 12.39_368.9749m/z 368.9749 12.39 849.8217 656.7265 832.4475 848.5506 784.7453 736.3139 12.39_426.9662m/z 426.9662 12.39 293.9531 196.8902 515.2356 252.3685 534.8893 656.8078 12.39_567.3062m/z 567.3062 12.39 1574.2586 1714.0825 1595.6278 1593.8658 1578.4523 1587.2891 12.39_611.3450m/z 611.3450 12.39 2154.8369 2410.9810 2238.6337 2353.2639 2399.2038 2310.6779 12.40_132.9800m/z 132.9800 12.40 420.3149 340.6402 378.6797 377.4604 354.1147 342.1646 12.40_157.0862m/z 157.0862 12.40 305.4994 335.1620 337.5433 325.1971 319.5683 315.7578 12.40_162.0678m/z 162.0678 12.40 158.6609 203.7999 194.5064 197.7500 207.9996 193.5380 12.40_251.1635m/z 251.1635 12.40 359.1971 370.3957 372.1916 416.7471 355.7350 395.6499 12.40_255.1573m/z 255.1573 12.40 910.9935 1005.3312 874.7882 932.0419 919.4192 920.5096 12.40_295.1547m/z 295.1547 12.40 713.2576 670.9102 671.0058 713.8840 682.8125 656.6930 12.40_335.1854m/z 335.1854 12.40 2752.7151 3022.3562 2796.2758 2889.0327 2882.1952 2912.6241 12.40_403.2008m/z 403.2008 12.40 3180.9426 3517.8785 3228.0749 3314.0169 3361.9392 3340.3118 12.41_244.1661n 243.1590 12.41 3025.8032 2573.2868 2786.4159 2777.2953 2623.4524 2611.5542 C13H24O4 "1,11-Undecanedicarboxylic acid" Tridecanedioic acid HMDB02327 HIGH 12.41_259.1903m/z 259.1903 12.41 576.9179 631.3051 554.5359 597.8444 602.4944 610.1049 12.42_559.2759m/z 559.2759 12.42 900.3334 1206.6016 1068.4169 1067.5408 1110.6712 1202.8811 12.43_215.1630m/z 215.1630 12.43 578.2470 586.9846 541.4773 585.6435 566.6284 529.8536 12.43_544.2872m/z 544.2872 12.43 1028.1755 1259.1256 1272.6243 1275.8442 1254.5854 1267.5277 12.44_669.2075m/z 669.2075 12.44 3036.4246 3273.1623 3212.5723 3276.7507 3185.6279 3264.2867 12.44_708.1798n 707.1459 12.44 2485.8255 2594.3629 2472.5260 2590.0887 2504.4937 2548.1249 12.44_741.1435n 740.1257 12.44 2281.5182 2284.7016 2241.8515 2142.0662 2223.5859 2313.1908 12.44_793.1430m/z 793.1430 12.44 1806.3102 1657.2761 1689.1626 1731.7575 1724.8764 1605.0641 12.44_829.0880m/z 829.0880 12.44 336.9098 347.4202 315.8513 383.1816 375.6550 319.7883 12.44_834.1317n 815.1139 12.44 1150.1469 1117.3513 982.1829 959.7337 930.6517 1073.8208 12.44_842.1348n 841.0993 12.44 1364.3781 1361.0543 1291.9556 1353.4593 1176.0420 1375.9248 12.44_905.0713m/z 905.0713 12.44 149.5393 153.7731 165.2055 256.6239 189.8417 211.3071 12.45_383.9849m/z 383.9849 12.45 255.3703 405.7731 360.0092 370.8403 333.8221 291.9313 12.45_385.9825m/z 385.9825 12.45 172.2786 272.1941 196.8531 204.8492 195.8526 160.4093 12.45_465.2488m/z 465.2488 12.45 346714.0874 377008.8688 366816.8819 369552.7801 379364.9860 378483.2200 12.45_465.4276m/z 465.4276 12.45 9595.9977 11658.0153 9980.0043 9773.8923 10151.5618 11322.7544 12.45_471.2408m/z 471.2408 12.45 17513.6027 19172.8983 18297.9707 18773.2952 18906.2250 19206.0840 12.45_523.2090m/z 523.2090 12.45 4364.4678 4429.8785 4443.4898 4478.4746 4468.4010 4487.7392 12.45_529.2187m/z 529.2187 12.45 4530.5422 4732.7311 4576.3490 4656.5140 4724.4920 4799.5261 12.45_533.2353m/z 533.2353 12.45 31216.1042 32436.5615 32213.6046 32568.5383 32657.3319 32658.7747 12.45_553.2220m/z 553.2220 12.45 2441.0498 2599.0651 2504.4895 2629.4871 2484.4434 2495.1463 12.45_565.1515m/z 565.1515 12.45 3761.0502 3773.0600 3840.6065 3890.9407 3988.0305 4047.3866 12.45_567.1424m/z 567.1424 12.45 3180.0920 3141.4625 3258.2285 3297.1370 3361.8813 3433.2105 12.45_574.2358n 555.2179 12.45 15307.7121 16148.8492 15893.9342 15970.7451 15964.5544 16206.5133 12.45_575.1677m/z 575.1677 12.45 2516.6718 2564.2054 2582.3444 2526.9956 2601.4688 2622.5294 12.45_582.1568n 581.2190 12.45 8464.0482 8665.2808 8472.7622 8476.8229 8814.4833 8678.6438 12.45_596.1834n 595.2057 12.45 10018.0081 9990.7406 10271.2874 10296.2653 10473.4358 10637.8482 12.45_599.1160m/z 599.1160 12.45 1933.1392 2259.6999 2017.5146 2109.5774 2082.0746 2093.7818 12.45_601.1122m/z 601.1122 12.45 1212.3861 1656.1304 1350.5814 1361.8716 1371.1228 1390.1290 12.45_601.2217m/z 601.2217 12.45 5527.8365 5603.2845 5633.9100 5660.2939 5569.9334 5566.7718 12.45_603.1114m/z 603.1114 12.45 1457.5161 1913.6489 1636.9727 1669.3410 1708.9644 1723.9563 12.45_605.1977m/z 605.1977 12.45 2832.7502 3236.3606 3029.0916 2984.6052 2874.4483 3027.2550 12.45_610.1700m/z 610.1700 12.45 7427.3135 7746.6891 7591.2453 7697.7919 7746.4871 8003.4032 12.45_642.2211n 623.2033 12.45 3198.4100 3205.1070 3208.0307 3116.4382 3120.2058 3153.8368 12.45_643.1534m/z 643.1534 12.45 1846.3073 1786.0965 1825.2313 1828.3226 1832.5546 1861.8944 12.45_647.2140m/z 647.2140 12.45 1969.6526 2385.5616 2200.2797 2338.4260 2243.7156 2311.4891 12.45_650.2105n 649.2080 12.45 3407.4139 3804.0641 3626.4317 3577.9392 3477.0741 3566.0398 12.45_663.1914m/z 663.1914 12.45 6019.8332 6305.0774 6175.7141 6432.8227 6175.8863 6243.1130 12.45_672.1860m/z 672.1860 12.45 290.2805 401.1711 345.2215 346.3082 457.1469 452.8175 12.45_679.1737n 678.1567 12.45 5269.5562 5390.1897 5326.2065 5283.3316 5174.1779 5383.3954 12.45_694.1273m/z 694.1273 12.45 1237.4804 1268.5125 1194.7133 1189.1115 1157.9407 1200.8569 12.45_705.1282m/z 705.1282 12.45 1009.5440 1008.9840 1023.1457 1006.5050 942.7703 1008.1229 12.45_709.1449m/z 709.1449 12.45 1278.2833 1287.3926 1313.0201 1366.3006 1251.3895 1329.7567 12.45_711.1452m/z 711.1452 12.45 1476.3415 1381.5330 1425.1477 1394.5782 1414.7220 1403.1537 12.45_717.1532m/z 717.1532 12.45 451.8970 519.5955 488.3758 488.8980 555.8503 466.0606 12.45_719.1416m/z 719.1416 12.45 631.5967 674.5113 625.3901 670.9371 658.4107 651.9986 12.45_719.1574n 700.1396 12.45 1614.2242 1610.5982 1536.4770 1593.4932 1611.4189 1629.3144 12.45_720.1011m/z 720.1011 12.45 365.9297 344.2344 335.2997 334.7173 355.3629 385.0494 12.45_722.1431n 703.1253 12.45 1845.0976 1932.8029 1861.4713 1957.4893 1976.2685 1977.9531 12.45_725.1585m/z 725.1585 12.45 1579.0769 1538.8848 1581.9694 1578.2253 1497.1733 1552.2579 12.45_731.1789m/z 731.1789 12.45 2214.5807 2118.9675 2120.2696 2169.7761 2110.8001 2142.6256 12.45_746.1475m/z 746.1475 12.45 1668.8644 1659.5440 1696.2539 1689.4112 1622.6558 1667.6833 12.45_762.1099m/z 762.1099 12.45 1692.4050 1743.1414 1835.4238 1756.8706 1697.6530 1781.9817 12.45_773.1181m/z 773.1181 12.45 493.3789 479.5958 496.5282 522.8735 480.1455 487.8763 12.45_779.1259m/z 779.1259 12.45 1024.2731 1208.4495 1007.6289 1233.7937 1142.1781 1178.7372 12.45_783.1455m/z 783.1455 12.45 750.6814 857.3555 816.6584 854.9458 865.1841 835.8632 12.45_790.1175m/z 790.1175 12.45 378.7162 311.8447 295.1038 358.6248 331.2683 303.1663 12.45_799.1629m/z 799.1629 12.45 1853.5634 2215.0380 2045.3229 2181.7368 1975.8413 2047.2514 12.45_839.1017m/z 839.1017 12.45 478.4282 414.9098 494.8301 476.7929 443.9691 460.1176 12.45_864.1187n 845.1008 12.45 1132.3783 1019.8509 1144.3658 1025.3476 1126.0439 945.1751 12.45_886.1542n 867.1363 12.45 895.4168 727.9335 876.7882 787.9012 827.2909 922.6478 12.45_931.5035m/z 931.5035 12.45 10534.4488 18198.2923 13594.3400 14385.4136 15174.6196 15187.3769 12.45_953.4853m/z 953.4853 12.45 11655.7565 17350.5025 14063.2743 14580.5278 15240.2052 15248.8657 12.45_984.4144m/z 984.4144 12.45 1328.4288 2169.1440 1606.9514 1794.3985 1734.3177 1713.8203 12.45_994.4849n 975.4670 12.45 1263.0524 2297.7295 1680.8302 1823.0215 1819.7571 1778.3451 12.46_539.2528m/z 539.2528 12.46 2035.4978 2271.1983 2140.3977 2158.1364 2140.5487 2192.2935 12.46_685.1805m/z 685.1805 12.46 2210.1611 2535.3071 2492.7005 2604.3046 2427.1229 2452.3654 12.46_691.1851m/z 691.1851 12.46 930.2636 956.3000 895.5047 939.2891 917.8888 974.5328 12.46_771.1189m/z 771.1189 12.46 536.0356 596.0285 622.2103 574.0939 618.6417 587.8743 12.46_777.1252m/z 777.1252 12.46 949.6217 852.6841 870.1760 865.4727 869.5326 843.3218 12.46_787.1380n 768.1201 12.46 1572.3850 1672.4649 1582.5510 1536.2678 1553.0684 1555.0899 12.46_824.0898m/z 824.0898 12.46 1381.6728 1405.1371 1369.6103 1325.7970 1218.9998 1286.2871 12.46_830.0955m/z 830.0955 12.46 789.0742 832.9720 908.2860 902.4832 750.1159 861.8272 12.46_854.1097n 835.0919 12.46 1332.2353 1397.7532 1592.6086 1594.9796 1526.4260 1256.1732 12.46_865.0838m/z 865.0838 12.46 243.9574 317.8803 241.0958 179.9370 206.8629 289.5186 12.46_880.1408n 861.1230 12.46 796.8524 645.2051 815.0293 773.9797 842.0985 759.0921 12.47_263.1638m/z 263.1638 12.47 317.8602 342.8627 356.2908 364.3312 321.8156 324.5779 12.47_451.1803m/z 451.1803 12.47 514.7724 591.7954 545.6465 490.3324 550.8284 529.3111 12.47_859.0893m/z 859.0893 12.47 233.2041 172.7794 279.8584 222.8214 177.2651 271.8402 12.48_423.2655m/z 423.2655 12.48 424.0123 482.3954 455.0936 474.8466 456.9737 410.2657 12.48_501.3037m/z 501.3037 12.48 3277.1616 3697.4781 3399.0841 3527.1976 3487.9944 3563.6125 12.48_583.3106m/z 583.3106 12.48 16581.6178 18457.6072 17465.9727 17976.6688 18148.2198 18514.4902 12.48_605.2912m/z 605.2912 12.48 3920.0422 4341.9511 4242.4416 4251.9744 4187.3337 4318.0757 12.48_673.2735m/z 673.2735 12.48 779.1042 820.0348 837.1655 791.0398 806.3901 822.2980 12.49_643.3677m/z 643.3677 12.49 4242.7824 5143.3383 4689.0659 4815.3871 4809.4452 4871.5852 12.49_711.3521m/z 711.3521 12.49 278.9619 369.1732 381.3873 392.5694 357.1172 358.1784 12.50_269.1718m/z 269.1718 12.50 205.2056 217.0046 207.3271 208.7535 198.4615 169.1864 12.50_592.3467m/z 592.3467 12.50 5647.3229 6320.0778 6181.1348 6459.2024 6275.9506 6585.1079 12.50_594.3628m/z 594.3628 12.50 19889.9110 22356.6581 21425.1889 22493.7890 22378.8528 22667.0218 12.50_616.3425m/z 616.3425 12.50 645.5187 779.6295 715.8590 793.6352 698.6508 688.7380 12.50_630.3402m/z 630.3402 12.50 4611.4005 5174.4372 4936.8330 5114.9503 4926.3648 5115.6021 12.50_640.3673m/z 640.3673 12.50 22032.9512 25065.2488 24208.5913 25083.7845 25134.3276 25340.6385 12.50_652.3136m/z 652.3136 12.50 1478.5835 1815.7118 1724.4977 1794.8374 1740.6100 1874.1879 12.50_662.3488m/z 662.3488 12.50 4488.6417 4979.8832 4852.5736 5001.8875 4840.8197 4855.7026 12.50_693.2678m/z 693.2678 12.50 2440.9160 3036.1425 2712.0064 2854.2251 2820.8482 2878.3561 12.50_725.2959n 724.3168 12.50 1142.0357 1449.0353 1265.0400 1407.1055 1418.2323 1333.6710 12.50_730.3327m/z 730.3327 12.50 883.8669 943.1486 913.4188 917.9591 928.9445 944.2362 12.50_761.2369m/z 761.2369 12.50 451.0010 643.8455 663.3879 667.7351 660.3223 672.2490 12.51_405.2627m/z 405.2627 12.51 4249.9364 4758.3134 4522.2389 4735.9093 4696.0479 4676.0157 12.51_548.2958m/z 548.2958 12.51 687.1411 818.5359 810.6095 803.3246 839.0494 836.9716 12.52_207.1374m/z 207.1374 12.52 343.4972 284.3945 280.4502 291.6375 300.9354 265.6478 12.52_451.2478m/z 451.2478 12.52 737.7542 882.5222 760.0355 857.9527 875.0018 879.5335 12.52_455.2286m/z 455.2286 12.52 2697.7667 2988.1039 2761.6827 2793.4545 2954.5140 2882.4639 12.52_487.2531m/z 487.2531 12.52 4028.0489 4474.0967 4248.6103 4249.3045 4237.7481 4362.5027 12.52_567.3157m/z 567.3157 12.52 13356.5923 15312.2031 14245.9217 14745.1964 14999.7676 15155.0726 12.52_589.2955m/z 589.2955 12.52 2421.3301 2663.4737 2538.7829 2586.6940 2542.5127 2550.7919 12.52_627.3661m/z 627.3661 12.52 4306.1859 4849.0678 4569.2897 4750.2083 4676.0404 4828.8912 12.53_239.1640m/z 239.1640 12.53 359.7109 453.4985 436.9041 427.7403 434.0068 372.0172 C14H26O4 Tetradecanedioic acid Tetradecanedioic acid HMDB00872 MEDIUM 12.54_194.8917m/z 194.8917 12.54 429.2898 348.4454 370.8791 359.2973 350.1612 340.6151 12.54_329.1417m/z 329.1417 12.54 327.8743 276.2403 259.1103 283.7866 315.4034 362.1331 12.54_368.9751m/z 368.9751 12.54 1156.3378 915.4083 1098.7991 1156.0092 1122.7848 1091.4610 12.54_443.2271m/z 443.2271 12.54 3051.5933 3363.3262 3092.6163 3158.9460 3196.3906 3236.4460 12.55_213.1484m/z 213.1484 12.55 572.6630 562.0819 610.1121 555.9715 576.8549 558.9063 12.55_330.7485m/z 330.7485 12.55 146.3284 83.1003 106.9885 103.1076 96.8135 83.3509 12.55_638.3494m/z 638.3494 12.55 3900.3433 4515.1336 4301.3382 4458.7184 4375.2434 4564.4002 12.55_660.3325m/z 660.3325 12.55 876.9005 1148.3802 932.3768 1036.0563 995.5474 1033.8846 12.56_322.6085m/z 322.6085 12.56 194.1451 268.6450 245.2956 253.0374 249.0882 250.7594 12.57_248.9019m/z 248.9019 12.57 463.5625 347.0315 355.6127 355.7466 351.8494 352.9909 12.57_254.6215m/z 254.6215 12.57 18708.7340 21555.4577 19743.2137 20882.3034 20159.8302 19204.7484 12.57_255.1233m/z 255.1233 12.57 6720.8352 7424.5181 6911.4305 7306.2974 7128.3114 6784.1683 12.57_283.6011m/z 283.6011 12.57 274.3156 315.5713 331.5315 337.6735 324.5902 272.5161 12.57_286.5863m/z 286.5863 12.57 287.5249 370.7473 292.7143 298.3938 321.1727 311.7307 12.57_288.6165m/z 288.6165 12.57 2566.8359 2726.4115 2707.3868 2619.7919 2615.7561 2538.3820 12.57_303.5668m/z 303.5668 12.57 604.0945 720.2071 684.7051 749.4907 645.2773 608.9684 12.57_304.0680m/z 304.0680 12.57 20.7897 71.2441 38.2633 83.9061 101.0583 82.4768 12.57_305.0750m/z 305.0750 12.57 200.8386 218.5214 150.8936 198.0394 174.3596 252.9908 12.57_308.5822m/z 308.5822 12.57 375.3152 491.2394 441.9817 459.5871 421.3967 420.2931 12.57_319.5999m/z 319.5999 12.57 498.2461 626.1616 589.6816 573.0352 526.6611 536.3516 12.57_320.1007m/z 320.1007 12.57 152.4186 213.9757 159.2864 203.1573 176.7387 163.8225 12.57_436.2226m/z 436.2226 12.57 1965.2652 2354.2008 2157.7443 2275.1431 2216.5888 2165.7095 12.58_182.9542m/z 182.9542 12.58 316.8017 257.8597 296.9289 271.4182 311.2700 265.2351 12.58_227.1639m/z 227.1639 12.58 1466.5681 1194.2207 1329.7668 1352.3605 1243.6416 1223.4933 12.58_253.1781m/z 253.1781 12.58 193.6633 221.6224 214.4014 189.5170 210.5748 202.1847 12.58_342.1758m/z 342.1758 12.58 1437.7087 1476.9610 1472.6187 1463.8005 1390.6554 1425.7202 12.58_349.1919m/z 349.1919 12.58 244.7931 329.1410 237.3315 322.3976 277.0494 284.5785 C22H28N2O3 Methoxyfenozide 38449 MEDIUM 12.58_412.2085n 411.2011 12.58 4259.8330 4575.9502 4358.0907 4408.2834 4422.7742 4434.7742 12.58_594.2055m/z 594.2055 12.58 131.8066 226.1840 179.7942 246.2059 152.4449 181.0839 12.60_285.1250m/z 285.1250 12.60 1996.2432 1822.7644 2038.6135 1974.7921 1922.2954 1902.0862 12.60_395.2057m/z 395.2057 12.60 2015.0396 2144.7047 2095.1155 2091.5756 2125.9623 2117.6732 12.60_577.2580m/z 577.2580 12.60 2689.1873 2959.2839 2776.8824 2891.3386 2810.6964 2956.3502 12.60_599.2402m/z 599.2402 12.60 960.3964 1062.2123 1020.8291 1043.0401 1043.1777 1052.3652 12.60_639.2265m/z 639.2265 12.60 1954.0791 2278.2036 2199.8921 2196.9248 2306.5974 2224.8899 12.60_645.2426m/z 645.2426 12.60 1107.6499 1337.2766 1168.5403 1241.7313 1250.4337 1260.7632 12.60_707.1986m/z 707.1986 12.60 1417.3660 1786.9837 1630.8357 1668.9001 1588.0498 1777.9736 12.60_96.9601m/z 96.9601 12.60 132.4602 124.4215 141.9608 137.5499 123.9152 115.0388 H2O4S Sulfuric acid Trichilin A 26836 MEDIUM 12.62_132.9802m/z 132.9802 12.62 605.1189 475.6995 570.8506 554.2572 530.4746 529.0381 12.62_415.2151m/z 415.2151 12.62 10765.3956 12274.8991 11672.5439 11977.0732 12030.1118 12320.3986 C24H32O6 Arenobufagin HIGH 12.62_611.3481m/z 611.3481 12.62 1969.2333 2261.4577 2184.6542 2162.9493 2136.0735 2265.2870 12.63_121.0289m/z 121.0289 12.63 163.0146 139.6939 145.1668 149.1926 157.1546 156.4028 C7H6O2 2-Hydroxybenzaldehyde 2-Hydroxybenzaldehyde 16008 MEDIUM 12.63_172.9656m/z 172.9656 12.63 206.4880 171.1725 192.5157 192.4649 183.2644 196.5033 12.64_249.1122m/z 249.1122 12.64 383.6830 346.6423 396.3042 381.1674 354.1128 312.2225 C14H18O4 Ubiquinone-1 Ubiquinone-1 HMDB02012 MEDIUM 12.64_599.3343m/z 599.3343 12.64 783.5580 925.5368 892.0513 939.5693 992.7078 949.4672 12.65_314.6100n 313.5743 12.65 177.9844 254.1452 228.7059 274.5497 193.2924 138.4397 12.65_618.2283m/z 618.2283 12.65 1181.6437 1274.4010 1209.1895 1242.2878 1214.9706 1232.6937 12.65_686.1938m/z 686.1938 12.65 1266.3455 1615.2476 1563.4250 1684.1073 1547.5534 1637.9002 12.65_695.1876m/z 695.1876 12.65 1097.6659 1563.7227 1268.2387 1424.5115 1372.7143 1338.0212 12.66_263.6270m/z 263.6270 12.66 8465.8652 10136.4892 8703.0746 9459.9048 8771.8882 8598.2249 12.66_297.6201m/z 297.6201 12.66 185.7069 217.1305 165.7498 202.7397 199.0163 187.1259 12.66_317.5892m/z 317.5892 12.66 198.7951 303.0386 210.9155 237.0180 244.3953 198.3313 12.66_328.6062m/z 328.6062 12.66 192.5117 237.7451 183.3575 227.1614 219.8520 192.1478 12.66_331.6140m/z 331.6140 12.66 155.1171 178.0309 159.0489 148.6350 152.3922 158.5145 12.66_405.2588m/z 405.2588 12.66 2555.2438 2994.8269 2812.7122 2963.9269 2819.0032 2859.9638 12.66_451.2672m/z 451.2672 12.66 1221.2826 1355.3886 1287.8819 1251.6790 1279.5043 1318.9455 12.66_499.2842m/z 499.2842 12.66 3464.9456 4022.3603 3758.3564 3862.2944 3805.5552 3937.5018 12.66_528.2629m/z 528.2629 12.66 41818.7113 49839.9376 46317.5336 47402.9180 48542.4607 49851.5261 12.66_550.2439m/z 550.2439 12.66 9911.5414 11927.2369 11028.8204 11533.8226 11344.5944 11786.0122 12.66_557.8663m/z 557.8663 12.66 438.3532 302.0702 380.1054 327.6364 367.8065 294.5167 12.66_565.2991m/z 565.2991 12.66 9535.5406 10814.3957 10175.0082 10447.5219 10473.2331 10727.3158 12.66_587.2766m/z 587.2766 12.66 2586.5343 3038.5830 2784.5703 2908.1174 2880.0034 2901.1430 12.66_612.2161m/z 612.2161 12.66 1527.8417 1788.2654 1640.2552 1740.3347 1687.6367 1667.9773 12.66_643.3670m/z 643.3670 12.66 6338.8464 7502.3295 7017.7238 7494.8888 7205.9960 7298.7485 12.66_649.2392m/z 649.2392 12.66 1834.9742 2080.8314 1994.3702 2120.3411 2129.3679 2164.9835 12.66_655.2516m/z 655.2516 12.66 1097.1988 1389.1350 1237.9495 1399.3169 1322.0381 1435.9694 12.66_664.2101m/z 664.2101 12.66 2554.1452 2982.7907 2810.7836 2910.0366 2782.3959 2894.2638 12.66_680.1959m/z 680.1959 12.66 1537.2573 1939.9126 1716.5290 1924.6206 1778.8143 1821.1170 12.67_213.1485m/z 213.1485 12.67 406.3298 421.4479 410.8332 459.8390 388.0258 429.9247 12.67_270.2060m/z 270.2060 12.67 535.0317 471.6939 456.0372 446.2515 474.8083 419.7761 C15H29NO3 Lauroyl sarcosine MEDIUM 12.68_419.2275m/z 419.2275 12.68 14284.1192 16846.4325 15322.5832 15638.0474 15812.1790 16097.8665 12.68_441.2099m/z 441.2099 12.68 2371.5615 2573.3658 2358.3484 2452.5678 2453.7368 2541.5805 12.68_443.2288m/z 443.2288 12.68 5589.9761 6462.5111 6062.6965 6278.6344 6185.4152 6301.7522 12.69_253.1767m/z 253.1767 12.69 303.1358 282.5349 268.6836 249.2535 204.9615 310.4818 12.69_427.2145m/z 427.2145 12.69 5263.8118 5890.8751 5504.5171 5672.2256 5600.4290 5642.3782 12.69_447.1330m/z 447.1330 12.69 396.8004 474.1507 481.8191 469.9162 403.8258 506.6834 12.69_567.3157m/z 567.3157 12.69 19702.7788 22748.8680 21163.9881 21887.5462 21835.8576 22591.7668 12.69_589.2957m/z 589.2957 12.69 3183.3650 3515.5077 3403.9870 3372.6054 3385.7852 3421.1615 12.69_657.2659m/z 657.2659 12.69 1002.8789 1236.6864 1049.0970 1142.6490 1038.1719 1132.2122 12.69_719.2331m/z 719.2331 12.69 752.8499 969.4370 837.7224 934.1554 924.7598 968.5676 12.69_764.1680m/z 764.1680 12.69 613.1217 902.8086 795.6709 904.9297 893.4826 851.6896 12.70_197.1533m/z 197.1533 12.70 104.2291 124.2041 98.2697 137.4146 121.7312 116.9465 12.70_285.2055m/z 285.2055 12.70 647.4641 703.7487 686.8251 700.7251 679.9003 707.9032 12.70_373.1863m/z 373.1863 12.70 3793.0115 4065.4308 3916.3975 4034.5517 3985.0710 4011.3058 12.70_448.3052m/z 448.3052 12.70 34044.1248 40016.3254 37290.9470 38004.7666 37706.9485 39318.3434 12.70_506.2598m/z 506.2598 12.70 1466.8145 1568.4126 1529.4456 1566.9846 1529.9350 1578.6720 12.70_547.2241m/z 547.2241 12.70 3028.9968 3348.4983 3183.7947 3369.9088 3309.3470 3334.8347 12.70_556.2306m/z 556.2306 12.70 2128.1143 2326.1533 2266.2631 2398.4022 2311.9633 2375.6477 12.70_593.2168m/z 593.2168 12.70 1088.8498 1262.0892 1150.2987 1224.6732 1163.1426 1158.2482 12.70_607.3427m/z 607.3427 12.70 1795.7126 2191.1696 2040.3020 2194.3354 2027.4184 2159.1083 12.70_613.3517m/z 613.3517 12.70 382.0878 459.0078 391.3898 490.0222 453.6002 413.4976 12.70_648.2132m/z 648.2132 12.70 288.5212 467.0965 456.5961 422.2857 451.3933 441.3449 12.70_651.2756m/z 651.2756 12.70 2255.8295 2646.2024 2412.8705 2584.2282 2455.1697 2509.2654 12.70_734.1961m/z 734.1961 12.70 775.5927 1166.2829 984.8988 1058.3586 1128.3925 1034.0813 12.70_761.1747m/z 761.1747 12.70 745.8249 1099.7900 690.0975 871.1988 783.2912 903.8292 12.71_198.9649m/z 198.9649 12.71 1039.5808 880.7863 973.3276 950.1355 955.5872 965.9941 12.71_231.0206m/z 231.0206 12.71 22654.3375 26255.1600 24140.8964 24253.1909 24107.2660 24511.1313 12.71_233.0181m/z 233.0181 12.71 7688.3648 8900.6359 8117.1386 8222.2833 8070.3637 8173.2132 C10H8N2O6 Orellanine MEDIUM 12.71_239.1638m/z 239.1638 12.71 369.0293 445.3335 406.5691 440.4715 417.5118 428.7841 C14H26O4 Tetradecanedioic acid Tetradecanedioic acid HMDB00872 MEDIUM 12.71_290.1748m/z 290.1748 12.71 259.0765 295.2176 292.1455 262.3311 270.7128 274.6352 12.71_317.0572m/z 317.0572 12.71 655.5531 787.0052 699.8926 679.4817 657.6656 751.9861 12.71_385.0443m/z 385.0443 12.71 703.1868 761.8167 750.6581 705.8237 714.2290 736.2758 12.71_450.9198m/z 450.9198 12.71 632.3361 674.1702 627.8415 597.0332 585.4375 621.7238 12.71_452.9199m/z 452.9199 12.71 652.9005 839.8329 750.0710 748.7716 677.4277 720.1089 12.71_454.9171m/z 454.9171 12.71 498.9554 661.5323 642.9157 626.3666 573.5820 651.4740 12.71_456.9145m/z 456.9145 12.71 250.3621 342.3705 294.9393 306.5073 290.6479 275.2527 12.71_546.2092m/z 546.2092 12.71 920.8652 1138.6526 1040.0156 1082.9202 1117.0836 1129.6955 12.71_670.1971m/z 670.1971 12.71 355.9333 501.7146 461.2415 460.5186 421.0787 476.6321 12.71_705.1790m/z 705.1790 12.71 675.9197 901.5009 892.0272 880.0065 921.7477 973.8299 12.71_758.1670m/z 758.1670 12.71 160.5279 237.4008 186.1538 211.5019 154.8253 138.6947 12.71_794.1549m/z 794.1549 12.71 117.9210 228.7854 180.9412 152.4107 222.6185 157.5276 12.71_804.1540m/z 804.1540 12.71 128.9571 139.8369 199.8882 121.8647 78.5182 113.1632 12.73_407.2770m/z 407.2770 12.73 1936.1235 2156.7735 2107.4771 2156.8017 2088.7879 2113.6364 C24H40O5 Cholic acid Cholic acid HMDB00619 MEDIUM 12.73_446.2900m/z 446.2900 12.73 47644.7175 56052.8220 52703.1615 53906.0807 53881.8639 54110.0070 12.73_514.2792m/z 514.2792 12.73 13123.9976 14610.8951 14111.2965 14362.7076 13986.6175 14357.6662 12.73_536.2581m/z 536.2581 12.73 3587.5698 4215.2625 4125.5466 4058.2759 4092.3241 4148.2294 12.73_563.2098n 544.1920 12.73 2786.2453 3184.8529 3005.6992 3121.5651 3036.1122 3217.3142 12.73_576.2468m/z 576.2468 12.73 2356.5444 2583.0290 2635.0091 2669.8532 2626.3547 2716.8886 12.73_591.2117m/z 591.2117 12.73 1639.8389 1820.4864 1743.3507 1765.8591 1745.0463 1787.6460 12.73_625.3551m/z 625.3551 12.73 4929.6488 5800.3908 5480.0497 5725.3496 5543.7038 5762.7439 12.73_644.2334m/z 644.2334 12.73 1388.2058 1530.2096 1500.6387 1544.8982 1533.0627 1590.5411 12.73_659.1958m/z 659.1958 12.73 1225.5273 1429.5494 1292.8607 1393.8900 1353.9204 1331.9749 12.73_712.2090m/z 712.2090 12.73 645.8266 896.4189 815.1818 832.6049 782.8615 857.0559 12.74_215.1632m/z 215.1632 12.74 580.3710 500.6802 563.4381 578.9602 537.3668 525.8291 12.74_256.9502m/z 256.9502 12.74 1174.9623 921.1242 1042.5620 1005.2316 938.2790 961.9932 12.75_157.1226m/z 157.1226 12.75 252.4320 134.5897 243.8344 224.6712 231.2388 190.7161 C9H18O2 Pelargonic acid Pelargonic acid HMDB00847 MEDIUM 12.75_241.1773m/z 241.1773 12.75 1666.7073 1477.5726 1587.9549 1638.2755 1502.3244 1589.2913 12.75_254.1754m/z 254.1754 12.75 71.4519 79.3951 86.0431 76.9154 85.6618 101.2160 12.75_255.1595m/z 255.1595 12.75 353.2803 399.1921 359.6992 418.7539 388.0887 354.4258 12.75_557.8665m/z 557.8665 12.75 339.4422 257.5474 280.7717 264.7243 219.3440 236.6985 12.76_489.2675m/z 489.2675 12.76 35609.0453 40903.8433 38156.6864 38912.4692 39165.8068 39464.8956 12.76_559.2386m/z 559.2386 12.76 1419.0925 1813.2235 1700.1461 1677.5401 1715.6151 1634.2215 12.76_583.3095m/z 583.3095 12.76 7168.7687 8088.4821 7789.4415 7905.9111 8115.2173 8218.8999 12.76_605.2923m/z 605.2923 12.76 993.2988 1109.6233 1079.8510 1134.1898 1093.9020 1098.7891 12.77_565.2990m/z 565.2990 12.77 8707.8188 9853.4789 9538.0154 9679.1438 9900.5901 9663.1079 12.77_587.2801m/z 587.2801 12.77 1565.5257 1780.0457 1798.5969 1791.2711 1829.7690 1757.3292 12.77_641.2169m/z 641.2169 12.77 1302.4546 1401.4915 1349.5322 1334.9739 1319.1755 1406.0844 12.78_311.6639m/z 311.6639 12.78 94.9158 117.4647 96.1079 115.5335 124.6434 137.1256 12.79_249.1479m/z 249.1479 12.79 732.6264 611.6347 657.6197 648.6361 599.0118 671.7526 C15H22O3 Gemfibrozil Gemfibrozil HMDB15371 HIGH 12.79_624.3357m/z 624.3357 12.79 661.0179 806.8831 707.1517 744.5714 740.1493 740.9684 12.80_329.2320m/z 329.2320 12.80 14139.9499 11496.0132 12956.4022 13387.3397 12674.4835 12611.7382 12.80_520.3232m/z 520.3232 12.80 1079.8358 1362.8463 1282.2428 1330.2200 1322.1865 1305.4886 12.81_327.1636m/z 327.1636 12.81 2978.3630 2461.0134 2711.1211 2766.6423 2763.1766 2742.5656 12.82_179.1430m/z 179.1430 12.82 391.0982 418.5084 394.7000 421.1637 412.6761 398.1510 12.82_223.1333m/z 223.1333 12.82 5325.5912 5899.3250 5533.3034 5685.1356 5507.3470 5742.5130 12.82_267.1230m/z 267.1230 12.82 22263.6554 25071.4792 22881.7298 24190.6920 23210.3303 23903.5340 12.82_335.1071m/z 335.1071 12.82 588.6067 639.1874 573.7946 627.9242 634.9043 642.5134 12.82_351.0750m/z 351.0750 12.82 925.5289 859.0484 878.2380 951.2201 881.8210 922.3194 12.82_357.0925m/z 357.0925 12.82 1836.0332 1837.4830 1717.2101 1902.6038 1810.8400 1867.2285 12.82_383.0916m/z 383.0916 12.82 466.8465 538.0551 488.9269 495.1718 516.0470 486.6360 12.82_395.2059m/z 395.2059 12.82 23376.7319 26685.6901 24723.9450 25211.5654 25146.6867 25196.8033 12.82_412.0447m/z 412.0447 12.82 439.8906 535.0213 458.7757 458.2528 432.2158 477.9078 12.82_421.1946m/z 421.1946 12.82 400.0098 545.0012 471.1492 479.1617 492.4260 534.6594 12.82_588.2033m/z 588.2033 12.82 245.0515 427.0518 313.1361 396.1070 438.3191 356.7779 12.83_245.1141m/z 245.1141 12.83 317.7769 329.1959 308.2440 327.3529 270.7141 348.0288 12.83_255.6287m/z 255.6287 12.83 747.8625 813.8167 775.1708 782.4369 777.0078 723.1086 12.83_258.1816n 257.1746 12.83 1376.6174 1530.8498 1429.6874 1422.6211 1425.3070 1429.2574 C14H26O4 Tetradecanedioic acid Tetradecanedioic acid HMDB00872 HIGH 12.83_289.1049m/z 289.1049 12.83 3041.3525 3075.5269 2949.2614 3060.8586 2981.1470 3071.5991 12.83_331.0923m/z 331.0923 12.83 520.9041 576.9456 498.2426 500.9560 421.5995 449.6664 12.83_599.3363m/z 599.3363 12.83 934.0138 1047.2403 999.9389 956.8349 1002.0433 986.5677 12.84_261.6299m/z 261.6299 12.84 92.4229 99.2139 118.6252 111.7075 92.8494 124.8591 12.84_524.2606m/z 524.2606 12.84 716.4677 823.8854 776.6837 799.3708 745.2226 805.1214 12.85_314.6091n 313.5752 12.85 326.5026 406.5148 445.0958 492.5007 472.2157 462.0323 12.85_329.1045m/z 329.1045 12.85 170.1122 195.4181 132.4780 203.4564 209.3602 246.1428 12.85_528.2629m/z 528.2629 12.85 86739.8564 105079.2721 95853.9675 98317.6056 98705.1363 100346.3079 12.85_618.2289m/z 618.2289 12.85 3276.6993 3482.6127 3486.8276 3601.2289 3469.4409 3457.5298 12.87_255.1948m/z 255.1948 12.87 2237.5904 1766.6728 2028.4835 2108.0364 1916.6422 1921.9502 12.87_263.6269m/z 263.6269 12.87 14265.4661 14624.6421 15824.5351 15238.5908 15852.0821 15809.5976 12.87_271.1900m/z 271.1900 12.87 178.5097 178.2661 136.8122 184.1092 223.0425 180.2397 12.87_317.5888m/z 317.5888 12.87 157.2023 171.5964 193.7116 162.5256 175.2342 194.6151 12.87_328.6055m/z 328.6055 12.87 337.8330 334.5001 361.0111 319.4950 379.3375 334.0689 12.87_331.6140m/z 331.6140 12.87 241.3846 264.5514 248.1048 256.0492 251.0297 243.1273 12.87_482.0766m/z 482.0766 12.87 465.8906 686.8995 599.8783 622.9159 589.1554 526.9277 12.87_550.2441m/z 550.2441 12.87 20315.5206 23128.5895 22800.9028 22480.6441 22907.6271 23676.7357 12.87_573.2277m/z 573.2277 12.87 3348.2127 3929.2976 3660.4919 3631.6772 3833.3655 3859.1818 12.87_608.1903m/z 608.1903 12.87 1604.8594 1837.4971 1774.4999 1728.4962 1712.3576 1783.4239 12.87_612.2126m/z 612.2126 12.87 1931.0692 2261.2801 2189.3070 2011.4233 2035.8004 2155.6467 12.87_627.1902m/z 627.1902 12.87 703.5040 1032.4682 982.8031 975.5170 989.8578 965.9364 12.87_649.1672m/z 649.1672 12.87 1720.7177 1840.7555 1737.7281 1594.7527 1866.0503 1732.0206 12.87_658.1798m/z 658.1798 12.87 990.6724 1318.8186 1124.3223 1273.4362 1151.4697 1184.6665 12.87_680.1984m/z 680.1984 12.87 1333.3003 1741.5329 1446.4650 1558.7006 1682.2347 1660.9966 12.87_698.1630m/z 698.1630 12.87 94.5357 165.3892 83.8434 123.5624 150.6453 121.3524 12.87_707.2015m/z 707.2015 12.87 1198.3519 1388.9796 1253.9603 1363.1345 1255.4084 1285.8598 12.87_720.1490m/z 720.1490 12.87 84.2112 199.5740 157.0450 128.9883 186.1364 106.1229 12.87_722.1709m/z 722.1709 12.87 230.8933 252.9893 261.0372 234.3330 272.4072 229.6231 12.87_742.1654m/z 742.1654 12.87 237.2628 283.6141 273.8117 290.5092 268.2493 252.4420 12.87_746.1516m/z 746.1516 12.87 133.7515 191.7109 126.3789 179.2266 240.9344 222.6847 12.87_758.1418m/z 758.1418 12.87 96.7857 132.9700 90.6102 61.8589 98.5629 87.0435 12.87_767.1989n 748.1810 12.87 657.7776 827.6322 690.9672 793.5002 697.9293 778.3542 12.87_782.1548n 763.1370 12.87 402.7897 678.6081 686.2703 632.2430 580.2455 612.6220 12.87_823.1445m/z 823.1445 12.87 148.4868 172.7685 192.1410 159.0578 253.5701 141.0156 12.88_509.2744m/z 509.2744 12.88 42461.2930 49042.5635 47110.0177 47094.2533 48200.1851 50438.3057 12.88_577.2599m/z 577.2599 12.88 3634.1329 3828.5708 3780.4060 3805.6209 3822.3224 3860.9153 12.88_593.2225m/z 593.2225 12.88 1384.3610 1478.6194 1488.5441 1529.7875 1438.1120 1508.0181 12.88_599.2419m/z 599.2419 12.88 1025.7470 1103.5520 1117.8572 1075.8161 1111.3718 1141.1915 12.88_639.2311m/z 639.2311 12.88 1910.9421 2248.3599 2020.9571 2146.0265 2057.5995 2096.6297 12.88_645.2441m/z 645.2441 12.88 975.2398 1136.0093 962.4865 885.5924 932.5488 982.9506 12.88_699.1613m/z 699.1613 12.88 135.0639 265.2263 181.9062 210.0491 153.4392 192.1492 12.88_704.1732m/z 704.1732 12.88 241.5936 477.0254 369.4740 335.3887 358.0003 373.9165 12.88_717.1514m/z 717.1514 12.88 184.4006 155.4089 153.4329 189.2938 224.3890 210.5444 12.89_182.9516m/z 182.9516 12.89 182.6255 184.0365 169.1952 195.7025 134.5115 178.2029 12.89_336.6554m/z 336.6554 12.89 216.7493 226.6535 260.7611 206.7639 270.0265 191.1959 12.89_674.3170m/z 674.3170 12.89 767.2688 1001.1402 854.3475 861.1322 859.5565 921.4860 12.89_685.1767m/z 685.1767 12.89 675.9786 798.1364 686.3651 749.4501 790.7726 805.9929 12.90_507.2627m/z 507.2627 12.90 1148.7931 1352.5701 1252.0222 1294.2077 1279.5676 1284.4615 12.91_311.6643m/z 311.6643 12.91 594.8843 608.7782 604.1533 640.3480 682.1144 640.0435 12.91_464.2987m/z 464.2987 12.91 1971.1346 2561.3372 2196.0353 2288.7137 2339.5047 2450.3974 12.91_488.8181m/z 488.8181 12.91 241.0792 101.9931 157.3354 155.7912 105.2346 121.2458 12.91_610.3574m/z 610.3574 12.91 931.7401 1165.0361 952.1741 1082.1795 972.4096 1067.3731 12.91_624.3364m/z 624.3364 12.91 5987.7453 7085.2937 6513.3624 6853.0579 6756.7031 6804.5031 12.92_330.7494m/z 330.7494 12.92 292.9337 175.4525 226.9900 221.6681 181.6975 192.0211 12.92_454.8265m/z 454.8265 12.92 333.6030 157.3268 268.8582 220.0424 222.9002 185.3145 12.93_227.1635m/z 227.1635 12.93 254.3626 193.0680 212.7846 229.8734 211.8980 251.4361 12.93_241.1790m/z 241.1790 12.93 2121.2245 1744.8761 1922.1415 1974.9335 1909.1288 1879.9979 12.93_393.2631m/z 393.2631 12.93 5826.5291 6375.0328 6000.2481 6220.2912 6296.7407 6419.5306 12.93_397.1062m/z 397.1062 12.93 398.2873 319.5765 328.3181 350.4073 311.6258 362.1893 12.93_538.2017m/z 538.2017 12.93 1597.5027 1993.1036 1662.0453 1801.1778 1772.5552 1773.0758 12.94_280.6205m/z 280.6205 12.94 14372.4137 17317.6866 16083.4382 16570.6229 15455.0507 15467.0025 12.94_281.1221m/z 281.1221 12.94 4808.5673 5471.3797 5102.2834 5435.0039 5016.5068 5065.1192 12.94_400.7869m/z 400.7869 12.94 611.8132 407.9236 549.5002 502.4490 482.7329 510.3881 12.94_584.2325m/z 584.2325 12.94 3447.6508 4101.9728 3767.2174 3978.0112 3765.7260 3865.1214 12.95_201.1487m/z 201.1487 12.95 137.1919 91.8355 99.9910 112.4526 83.0294 111.2495 12.95_257.1745m/z 257.1745 12.95 684.9345 717.0045 716.8411 682.5418 713.1036 700.7844 C14H26O4 Tetradecanedioic acid Tetradecanedioic acid HMDB00872 HIGH 12.95_589.2891m/z 589.2891 12.95 2293.3594 2539.6345 2423.9694 2490.0880 2432.8927 2347.6109 12.96_283.1892m/z 283.1892 12.96 828.4380 737.9933 763.2875 801.6990 749.3311 776.5268 12.96_293.1749m/z 293.1749 12.96 3802.6073 3077.4201 3499.0729 3593.0455 3422.9194 3407.9378 C17H26O4 6-Gingerol MEDIUM 12.96_567.3169m/z 567.3169 12.96 11102.2815 12544.5108 11834.2902 12339.0007 12275.9922 12397.5534 12.96_651.2583m/z 651.2583 12.96 1578.4227 1992.6701 1703.8014 1816.5812 1801.7736 1799.0482 12.97_273.1089m/z 273.1089 12.97 1146.3183 1048.9625 1161.4373 1186.7467 1177.6279 1076.7271 12.97_319.1020m/z 319.1020 12.97 301.9845 232.4177 284.0382 323.2004 333.7263 244.3078 12.97_331.2444m/z 331.2444 12.97 410.3383 313.1325 338.0707 395.8180 397.8179 378.4044 12.97_335.0798m/z 335.0798 12.97 961.4236 885.3713 973.0205 967.6805 954.4856 939.4042 12.97_339.1009m/z 339.1009 12.97 242.9225 254.3547 246.6093 268.3638 268.4474 229.7328 12.97_340.9855m/z 340.9855 12.97 409.5810 535.7640 466.6459 504.5352 552.6478 453.8523 12.97_341.0972m/z 341.0972 12.97 784.9291 897.5672 839.4721 855.2407 919.7362 834.6444 C18H20N2O4S Difenzoquat metilsulfate MEDIUM 12.97_358.1679m/z 358.1679 12.97 241.2828 253.4394 223.6943 279.0831 195.9311 221.7562 12.97_503.3172m/z 503.3172 12.97 1782.7839 2084.2237 1927.3118 2028.2732 1996.5092 2032.2882 12.97_627.2591m/z 627.2591 12.97 1065.0740 1218.3644 1094.1287 1204.4155 1168.9082 1168.9423 12.97_845.1942m/z 845.1942 12.97 314.9254 344.6322 312.8393 317.9516 301.2270 365.0311 12.98_256.9479m/z 256.9479 12.98 469.9027 322.1964 426.7424 404.2908 373.0518 364.8918 12.98_390.2353m/z 390.2353 12.98 438.1503 703.4870 552.8906 576.8097 569.0262 535.5519 12.98_511.2855m/z 511.2855 12.98 191022.7435 217237.2411 206198.8099 210859.3904 213551.3464 219340.4016 12.98_556.2420m/z 556.2420 12.98 1077.6962 1471.8535 1341.7924 1367.7936 1365.0056 1351.0889 12.98_569.2496m/z 569.2496 12.98 2600.9006 2849.4512 2702.6570 2921.0635 2843.6167 2900.1124 12.98_575.2526m/z 575.2526 12.98 1406.6663 1598.3154 1542.5129 1496.2677 1507.9525 1555.0879 12.98_579.2742m/z 579.2742 12.98 15937.1398 17369.3407 16444.8995 16763.5757 16929.1289 16992.0179 12.98_595.2397m/z 595.2397 12.98 1788.8564 1862.8428 1781.8183 1787.2467 1818.5591 1791.6864 12.98_597.2321m/z 597.2321 12.98 2104.6477 2651.0202 2352.9089 2420.3986 2545.9572 2480.1284 12.98_601.2513m/z 601.2513 12.98 3037.2092 3409.9074 3244.8920 3404.9639 3303.0111 3491.4250 C29H38N4O10 Lymecycline 59040 MEDIUM 12.98_610.1991m/z 610.1991 12.98 5105.2212 5660.5178 5404.2705 5479.9666 5711.6512 5629.4390 12.98_621.2083m/z 621.2083 12.98 1439.1113 1565.7415 1480.8317 1561.1356 1550.7176 1583.3603 12.98_637.2278m/z 637.2278 12.98 1423.9823 1836.4062 1673.3908 1656.7851 1705.1520 1587.6168 12.98_647.2699m/z 647.2699 12.98 3838.6828 4257.0740 3948.3875 4126.0561 4021.4783 4011.9544 12.98_654.1979m/z 654.1979 12.98 956.3012 1526.2544 1168.2216 1090.8600 1168.7471 1131.8367 12.98_660.2619n 641.2441 12.98 4788.8653 5592.8986 5389.8499 5374.7662 5351.8578 5455.2811 12.98_663.2103m/z 663.2103 12.98 2993.7816 3760.1834 3359.2206 3533.0161 3475.0040 3641.8963 12.98_678.1923m/z 678.1923 12.98 985.0780 1050.6191 999.3907 1049.5757 1015.1916 1026.3648 12.98_683.1983m/z 683.1983 12.98 260.9328 304.3089 257.5206 338.1735 305.3360 245.1516 12.98_687.1951m/z 687.1951 12.98 1093.9960 1349.6588 1162.8799 1441.3442 1278.8104 1293.7485 12.98_689.1941m/z 689.1941 12.98 1081.3093 1414.3468 1414.4296 1408.8270 1249.7093 1286.9678 12.98_694.1891m/z 694.1891 12.98 110.1908 150.9272 189.0684 118.5436 121.6611 116.0638 12.98_700.2005n 681.1827 12.98 730.1589 955.6469 704.1594 864.5797 680.3330 804.7176 12.98_709.2298m/z 709.2298 12.98 1026.7884 1072.6904 1046.7145 1111.6727 1120.0730 1079.3614 12.98_715.2500m/z 715.2500 12.98 1375.6100 1592.2434 1449.3327 1465.1366 1570.4444 1489.8477 12.98_783.2214m/z 783.2214 12.98 323.0689 387.3831 367.2194 332.7831 309.6796 312.6404 12.99_267.1947m/z 267.1947 12.99 471.2982 423.6678 467.1234 405.3115 398.6758 366.7478 C16H30O4 "2,2,4-Trimethyl-1,3-pentadienol diisobutyrate" MEDIUM 12.99_362.0644m/z 362.0644 12.99 273.6522 201.3551 273.4696 317.1238 282.3083 263.5340 12.99_785.1634m/z 785.1634 12.99 179.8893 317.8678 162.8408 298.9664 160.3587 251.4980 13.00_171.1380m/z 171.1380 13.00 1255.3200 848.6494 1136.0840 1124.4267 1147.4576 1096.5220 C10H20O2 Capric acid Capric acid 30813 MEDIUM 13.00_305.0116m/z 305.0116 13.00 564.5269 479.1225 564.8104 568.6610 556.6218 486.2899 13.00_469.2333m/z 469.2333 13.00 10240.5473 11483.1931 11037.0309 11208.3163 11192.6448 11217.3582 13.00_499.2852m/z 499.2852 13.00 3082.5371 3795.8544 3387.9418 3614.2131 3529.9811 3571.4833 13.00_607.3459m/z 607.3459 13.00 3976.1424 4761.5253 4379.1204 4503.6713 4128.1149 4471.0138 13.00_803.4024m/z 803.4024 13.00 480.4573 591.6789 526.9905 577.6067 544.5882 542.2097 13.01_240.9439m/z 240.9439 13.01 566.1060 491.1593 529.7387 510.2280 501.1100 481.1232 13.02_301.0980m/z 301.0980 13.02 616.0050 424.6620 556.6999 516.4172 555.4693 595.4267 13.02_330.7501m/z 330.7501 13.02 231.9756 186.8811 197.4653 201.2770 183.2950 203.5381 13.02_333.2044m/z 333.2044 13.02 1755.2567 1889.4135 1803.2625 1933.5642 1912.0932 1805.2800 13.03_587.2879m/z 587.2879 13.03 842.3711 803.0052 808.9827 824.9446 826.6785 850.3857 13.04_279.1554m/z 279.1554 13.04 453.4756 366.5577 407.8966 423.3231 411.1858 436.4509 13.04_437.1836m/z 437.1836 13.04 386.1281 479.1350 454.8938 438.9994 413.6707 421.8766 13.04_464.2986m/z 464.2986 13.04 2263.0101 2635.6242 2452.9460 2568.9862 2431.2806 2540.9489 13.04_489.2688m/z 489.2688 13.04 11817.0001 14016.3766 12878.2925 13138.0671 13279.3970 13399.1186 13.04_559.2376m/z 559.2376 13.04 476.3867 579.1184 473.0318 567.3942 515.2592 526.1107 13.04_588.1935m/z 588.1935 13.04 518.3434 528.0106 461.1227 571.9522 464.1569 547.3349 13.05_257.1745m/z 257.1745 13.05 1767.3253 1548.4894 1699.6014 1700.9807 1647.3396 1653.1413 C14H26O4 Tetradecanedioic acid Tetradecanedioic acid HMDB00872 HIGH 13.05_327.1627m/z 327.1627 13.05 5360.0944 4364.1927 4897.6324 5033.8481 4812.5800 4783.0283 13.05_611.3424m/z 611.3424 13.05 970.2954 1242.2591 1219.0391 1217.4841 1273.9426 1328.9768 13.05_621.3234m/z 621.3234 13.05 1327.6961 1628.5425 1513.0419 1528.2376 1464.5078 1453.7810 13.06_311.6644m/z 311.6644 13.06 1088.0225 1186.2340 1224.3465 1077.1113 1146.1233 1165.9100 13.06_361.2169m/z 361.2169 13.06 474.6714 605.4535 488.1405 524.9688 503.2907 559.5278 13.06_493.2632m/z 493.2632 13.06 36968.8374 41434.8179 38728.1691 39857.7214 39290.0157 39913.0845 13.06_624.3370m/z 624.3370 13.06 16930.1011 20534.6211 18887.1012 19519.7244 19758.3064 19783.8857 13.06_638.2003m/z 638.2003 13.06 452.3774 531.2350 519.5397 471.1950 509.4195 554.9137 13.06_646.3180m/z 646.3180 13.06 3562.7802 4117.5604 3873.0274 3963.4390 3920.3752 3971.2337 13.06_668.2907m/z 668.2907 13.06 426.3965 534.9656 561.4548 534.3424 536.9459 533.7477 13.06_686.2409m/z 686.2409 13.06 101.5219 158.7489 144.1656 165.3704 156.9361 138.5752 13.07_227.1639m/z 227.1639 13.07 375.6572 253.7209 298.4470 320.3398 264.6868 287.9180 13.07_641.3512m/z 641.3512 13.07 2461.5771 2837.3420 2666.7801 2764.7757 2680.1195 2712.6122 13.07_663.3258m/z 663.3258 13.07 676.5132 733.2478 676.3451 719.2512 723.7444 680.2538 13.09_154.9317m/z 154.9317 13.09 139.8788 103.1793 137.8545 137.4318 126.6315 135.4136 13.10_583.3097m/z 583.3097 13.10 4372.4977 4952.7662 4667.3638 4885.7802 4763.2727 4841.0197 13.10_605.2883m/z 605.2883 13.10 1012.9555 1186.8975 1139.0379 1214.0447 1148.0197 1182.8622 13.11_488.2970m/z 488.2970 13.11 417.9738 594.1555 531.3644 526.7679 396.1287 440.8359 13.11_592.3451m/z 592.3451 13.11 314.5222 369.0920 333.4247 414.9935 357.0170 433.3649 13.11_734.2511m/z 734.2511 13.11 613.4339 941.4675 764.6242 794.5375 779.9095 899.9319 13.11_811.2986m/z 811.2986 13.11 540.7289 635.0046 554.6562 595.9932 636.4980 582.4431 13.12_427.2147m/z 427.2147 13.12 3491.7092 4135.0412 3864.1126 4109.5962 3954.4455 4065.7258 13.12_613.3580m/z 613.3580 13.12 60512.4751 73775.1967 68077.4425 72892.8922 70610.4468 73129.8870 13.12_637.3105m/z 637.3105 13.12 772.5355 957.3018 848.8040 893.3112 881.4286 919.2404 13.12_657.3201m/z 657.3201 13.12 1179.3734 1478.1012 1285.0688 1445.7791 1333.5061 1345.0032 13.12_666.2673m/z 666.2673 13.12 921.5341 1101.2827 989.8517 1077.5956 1031.2813 1074.4839 13.12_671.3167m/z 671.3167 13.12 1217.8063 1590.5618 1559.1415 1574.7569 1423.2161 1534.4093 13.12_681.3438m/z 681.3438 13.12 4847.5808 5845.1297 5411.1794 5816.7339 5528.7508 5770.2317 13.12_697.3063m/z 697.3063 13.12 507.4165 602.3434 612.9736 662.0219 583.8451 595.9473 13.12_712.2676m/z 712.2676 13.12 238.9370 364.7466 333.0910 388.4322 364.1072 337.0355 13.12_713.2636m/z 713.2636 13.12 708.8953 851.5329 756.2589 904.8367 773.8671 833.6983 13.12_740.2914n 721.2735 13.12 676.3499 929.1520 851.1232 988.0269 844.0994 816.0157 13.12_749.3298m/z 749.3298 13.12 1126.2185 1368.4167 1233.9598 1290.4534 1236.6171 1317.3413 13.12_762.3315n 743.3137 13.12 1358.6447 1733.6634 1454.7169 1599.7071 1543.0742 1576.6138 13.12_789.2566m/z 789.2566 13.12 251.9557 363.6146 303.1294 333.9025 298.6161 305.1736 13.13_471.2422m/z 471.2422 13.13 66515.8972 75301.1832 71512.7121 75428.0922 75180.1875 75614.1151 13.13_556.2229m/z 556.2229 13.13 704.4612 907.8017 814.8394 936.7502 864.0280 902.5694 13.13_607.3463m/z 607.3463 13.13 7498.1841 9688.8004 8603.2651 9167.4323 8616.9800 8982.9288 13.13_663.2023m/z 663.2023 13.13 275.1980 320.0086 285.4997 341.1334 315.9043 316.2382 13.13_729.3669m/z 729.3669 13.13 1379.3685 1785.8271 1660.3100 1673.5450 1625.0125 1620.1040 13.14_281.1741m/z 281.1741 13.14 133.2354 191.2726 179.6623 173.3918 165.7936 199.0542 13.14_406.2589m/z 406.2589 13.14 218.3219 280.0781 255.8595 200.9764 252.5165 277.0713 13.15_269.1301m/z 269.1301 13.15 8758.1893 7360.9723 8137.0191 8318.5390 7791.9019 7664.2788 13.16_495.2936m/z 495.2936 13.16 4111.9833 4913.2681 4568.1011 4673.9105 4473.0456 4597.7650 13.17_553.2963m/z 553.2963 13.17 1697.2541 2107.2796 1929.8600 1994.1011 1894.4210 1963.9275 13.17_627.3726m/z 627.3726 13.17 8832.5463 11030.2902 9982.4385 10501.0780 10035.2676 10422.9575 13.17_695.3582m/z 695.3582 13.17 682.4459 921.1766 805.3307 854.8397 840.2604 887.5583 13.19_239.0678m/z 239.0678 13.19 3873.9708 3371.1126 3619.3877 3611.5221 3494.5780 3483.8769 C10H12N2O5 "(ñ)-2-(1-Methylpropyl)-4,6-dinitrophenol" MEDIUM 13.19_343.1635m/z 343.1635 13.19 812.1768 738.6136 751.8182 752.0929 734.5543 779.7575 13.20_121.0284m/z 121.0284 13.20 384.3872 313.5476 362.4000 354.5183 365.7843 332.6504 C7H6O2 2-Hydroxybenzaldehyde 2-Hydroxybenzaldehyde 16008 MEDIUM 13.20_611.3415m/z 611.3415 13.20 2434.4695 2922.1577 2711.6092 2773.9797 2512.3885 2858.8995 13.21_213.1483m/z 213.1483 13.21 296.6869 215.7910 285.5242 263.4665 282.5326 261.7799 13.21_249.1507m/z 249.1507 13.21 1680.5141 1322.9906 1497.8391 1496.1669 1419.1444 1388.5163 13.23_216.9712m/z 216.9712 13.23 721.9830 602.1914 648.2445 675.0579 616.9280 645.0685 13.23_287.2206m/z 287.2206 13.23 370.9612 358.8875 347.7809 367.5916 326.0468 317.5883 13.23_317.2108m/z 317.2108 13.23 3696.9634 4155.3807 4029.9706 3896.9728 3961.3987 3943.8741 13.23_493.2429m/z 493.2429 13.23 59484.8101 69936.4318 65167.9752 66436.1078 67122.8371 66573.3314 13.23_552.2078m/z 552.2078 13.23 225.7368 252.4981 196.2344 273.5297 283.9820 221.6998 13.23_561.2301m/z 561.2301 13.23 7200.9847 8395.6255 7830.6934 7972.7225 8032.8650 7773.4440 13.23_581.2316m/z 581.2316 13.23 889.5324 1237.2185 1066.4621 1196.5874 1181.7233 1179.5760 13.23_583.2229m/z 583.2229 13.23 2357.7472 2818.0678 2665.6038 2770.4267 2692.9586 2698.6073 13.23_591.1361m/z 591.1361 13.23 608.5178 778.5484 673.1039 718.3985 729.6438 729.2233 13.23_602.1766m/z 602.1766 13.23 260.4082 423.3472 399.9627 321.6543 304.8634 312.5042 13.23_623.2024m/z 623.2024 13.23 1743.8014 1997.3008 1908.9749 1983.7744 1906.5977 1926.2173 13.23_638.1681m/z 638.1681 13.23 1186.3529 1398.0440 1338.7656 1363.0176 1344.2316 1337.1874 13.23_648.2316n 629.2138 13.23 1909.6326 2173.5272 2067.9713 2177.3064 2133.5129 2160.6318 13.23_688.1725n 669.1547 13.23 756.2258 1131.4090 917.5898 1003.4869 893.1537 835.2315 13.23_691.1870m/z 691.1870 13.23 872.3815 969.1241 956.4150 1004.6660 934.8436 996.9661 13.23_697.2025m/z 697.2025 13.23 1214.1712 1620.0660 1390.5052 1413.9750 1391.9681 1376.0389 13.23_706.1552m/z 706.1552 13.23 774.0244 1083.9600 937.9855 992.9075 1077.0486 968.1884 13.23_731.1232m/z 731.1232 13.23 417.6118 588.6915 485.8320 479.5833 478.3275 498.7175 13.23_759.1699m/z 759.1699 13.23 732.8163 1025.1672 865.5795 904.9180 989.7424 870.1690 13.24_215.1633m/z 215.1633 13.24 592.2105 540.6385 626.5828 598.4944 570.0911 521.7384 13.24_313.2369m/z 313.2369 13.24 5086.8648 6159.2414 5768.1243 5913.4140 5492.1431 5651.4557 C18H34O4 Dibutyl decanedioate MEDIUM 13.24_357.1811m/z 357.1811 13.24 611.8670 586.9259 586.8816 626.0520 615.1331 593.5238 13.24_403.2275m/z 403.2275 13.24 607.0850 696.6394 601.2511 678.8954 631.9574 664.6930 13.24_728.1358m/z 728.1358 13.24 139.8898 198.5065 146.7171 178.3458 198.2146 211.8463 13.24_737.1520m/z 737.1520 13.24 414.3481 575.6443 522.2708 502.4792 497.8348 532.9773 13.25_568.3170m/z 568.3170 13.25 707.2639 983.5474 863.0903 895.8401 871.9033 913.5148 13.25_589.2946m/z 589.2946 13.25 207.4306 262.6491 246.4619 282.4022 241.6817 260.1919 13.28_243.1948m/z 243.1948 13.28 587.1172 458.2814 527.7783 556.8908 521.7069 536.7087 13.28_411.2003m/z 411.2003 13.28 3535.5305 4554.7722 4021.6900 4064.1127 3875.4184 3822.5065 13.28_479.1881m/z 479.1881 13.28 612.8351 769.2330 674.9154 676.5157 674.6677 677.7587 13.29_330.7499m/z 330.7499 13.29 338.9508 262.0697 297.4112 284.5069 283.0690 301.2474 13.29_425.1992m/z 425.1992 13.29 1597.8553 1856.3589 1704.1108 1757.3764 1763.7983 1757.4204 13.29_495.2953m/z 495.2953 13.29 72596.8834 87929.0752 82245.5200 85849.5823 84226.7680 85238.5108 13.29_555.2388m/z 555.2388 13.29 1328.3469 1717.7805 1544.7871 1543.9781 1530.0282 1654.1947 13.29_559.2580m/z 559.2580 13.29 896.1718 1125.4761 1067.3328 1088.7960 1095.4159 1069.3452 13.29_563.2814m/z 563.2814 13.29 6941.8399 8076.0021 7611.8968 7921.2447 7551.3785 7737.5400 13.29_585.2625m/z 585.2625 13.29 1618.3075 1852.8074 1696.5361 1810.2034 1747.9420 1722.1857 13.29_594.1796m/z 594.1796 13.29 460.5016 592.5376 515.2844 567.2998 602.9240 530.9723 13.29_605.1901m/z 605.1901 13.29 1007.6171 1360.5211 1187.6032 1243.4862 1297.8924 1246.3972 13.29_611.2660m/z 611.2660 13.29 907.4062 1107.2978 1017.9208 1063.1233 1043.5125 1041.4092 13.29_616.2130n 597.1951 13.29 1224.6569 1801.2418 1581.3968 1664.2147 1681.6182 1607.0830 13.29_644.2692n 625.2514 13.29 2623.6685 3022.1929 2770.1721 2905.1901 2887.8609 2896.2065 13.29_650.2836n 631.2658 13.29 1875.3119 2256.7174 2127.3854 2150.1007 2136.7339 2147.8395 13.29_690.2046m/z 690.2046 13.29 117.2550 158.2033 139.5736 125.9411 129.4187 146.6838 13.29_693.2350m/z 693.2350 13.29 1050.5397 1277.6730 1139.1854 1174.7416 1132.6608 1145.6049 13.29_724.1759m/z 724.1759 13.29 289.5409 438.0934 271.1898 373.1302 374.7459 340.6426 13.29_741.1797m/z 741.1797 13.29 312.0380 460.4146 397.4189 436.7880 331.7951 359.8269 13.29_755.1765m/z 755.1765 13.29 406.5261 636.0981 479.2729 501.4680 571.5034 527.3552 13.29_761.2192m/z 761.2192 13.29 696.4755 933.5916 782.1528 775.0332 767.9136 701.3429 13.31_343.1579m/z 343.1579 13.31 1289.9215 1078.7096 1135.4030 1111.6232 1049.4832 1095.0803 13.31_505.2431m/z 505.2431 13.31 3344.7238 4626.9076 3942.2644 3984.1682 3653.3782 3693.4298 13.31_573.2319m/z 573.2319 13.31 543.7650 690.3656 568.3306 649.6580 579.9715 618.0620 13.31_637.1962m/z 637.1962 13.31 279.6098 401.2348 332.1755 360.6811 355.3085 376.3864 13.31_640.2154m/z 640.2154 13.31 1397.9805 1541.4631 1511.9581 1526.8667 1514.4598 1440.8314 13.31_645.2054m/z 645.2054 13.31 122.8817 183.3603 178.2443 189.7955 195.7246 218.0569 13.31_733.1695m/z 733.1695 13.31 662.2586 783.9550 660.9471 747.0978 749.7362 716.9320 13.31_739.1652m/z 739.1652 13.31 496.3806 664.3894 548.1622 563.1098 544.9094 566.7684 13.31_776.1825m/z 776.1825 13.31 159.0532 233.5595 138.2713 215.2513 193.5380 193.0516 13.32_168.9745m/z 168.9745 13.32 511.5537 419.4854 450.3401 455.9803 430.9524 450.3926 13.32_255.1227m/z 255.1227 13.32 18.8425 37.5060 26.0146 16.9323 31.3486 57.6112 13.32_311.1313m/z 311.1313 13.32 1050.7291 883.4635 937.9246 1022.1160 996.3800 967.9452 C19H20O4 Butyl benzyl phthalate Benzyl butyl phthalate 85-68-7 HIGH 13.32_491.2846m/z 491.2846 13.32 5827.5910 7481.9060 6700.9239 6860.5068 6781.6827 6758.3378 13.33_343.2109m/z 343.2109 13.33 449.5980 351.1855 369.2138 365.8213 327.1569 347.6006 13.33_536.2593m/z 536.2593 13.33 301.7621 465.6821 377.1200 447.8383 409.5558 419.8756 13.33_624.3364m/z 624.3364 13.33 2735.0665 3319.2607 3056.2050 3289.1556 3067.8999 3190.6914 13.33_646.3170m/z 646.3170 13.33 373.5033 445.9598 437.8230 427.3241 419.9018 390.3977 13.34_627.3724m/z 627.3724 13.34 5524.4568 6942.5601 6209.8756 6565.6892 6353.0284 6490.9117 13.34_695.3566m/z 695.3566 13.34 453.6854 600.5292 569.8232 591.3107 548.6970 534.6726 13.35_233.1535m/z 233.1535 13.35 2234.3810 1850.9366 2088.6435 2056.6735 2253.1242 1947.9577 C15H22O2 Scirpene MEDIUM 13.35_641.3504m/z 641.3504 13.35 632.0834 818.8646 736.2315 784.3810 708.0779 759.5132 13.36_311.2208m/z 311.2208 13.36 328.7513 298.9362 306.3282 330.3048 365.1516 299.5008 13.36_341.1777m/z 341.1777 13.36 2424.1970 2085.3763 2305.3931 2397.1278 2219.0254 2222.5201 13.36_601.3178m/z 601.3178 13.36 1021.1785 1004.3020 1094.3899 1018.8283 1020.1096 987.6042 13.37_271.1899m/z 271.1899 13.37 385.4230 433.3973 400.7193 453.3695 409.5626 412.9532 13.37_277.1795m/z 277.1795 13.37 5508.8711 4246.3668 5354.3636 4932.4949 5147.5346 4880.5959 13.38_285.2051m/z 285.2051 13.38 877.4127 689.0917 792.6836 760.5265 781.8008 797.6416 C16H30O4 "2,2,4-Trimethyl-1,3-pentadienol diisobutyrate" MEDIUM 13.39_227.1636m/z 227.1636 13.39 177.8845 143.5701 133.9651 147.6379 174.4446 133.6944 13.40_463.2297m/z 463.2297 13.40 2501.2552 3445.8430 2915.0006 2990.9109 2998.5981 3021.9908 13.41_519.2223m/z 519.2223 13.41 1425.6656 2262.0247 1664.5972 1651.8639 1566.6115 1628.9239 13.42_401.1979m/z 401.1979 13.42 216.1859 264.7643 249.0779 245.2320 227.8764 250.3429 13.43_549.2761m/z 549.2761 13.43 826.6001 1328.3295 1082.6919 1065.2231 1079.0547 1123.9850 13.48_282.2061m/z 282.2061 13.48 263.3734 276.3029 240.3156 270.6296 268.2062 228.2464 13.48_568.3152m/z 568.3152 13.48 159.1992 274.7726 209.2264 233.3429 216.5380 140.8214 13.49_330.7491m/z 330.7491 13.49 477.5368 342.5472 402.3299 396.1564 396.4598 380.6475 13.49_351.1832m/z 351.1832 13.49 4941.4391 4408.5944 4717.2017 5155.3204 5006.7226 5029.5512 13.49_607.3460m/z 607.3460 13.49 4411.0185 5883.2260 5074.5729 5498.3152 5150.5865 5471.7005 13.50_290.1246m/z 290.1246 13.50 233.8585 252.1018 254.0623 254.3538 245.4576 234.9660 13.50_309.5915m/z 309.5915 13.50 287.2593 415.2095 374.2891 318.1521 345.8834 333.3006 13.50_432.3094m/z 432.3094 13.50 1287.3694 1701.2779 1459.9539 1599.2894 1654.1488 1761.0016 13.50_437.2351m/z 437.2351 13.50 1399.5726 1551.0786 1539.0634 1602.9100 1550.0114 1498.5582 13.51_168.9751m/z 168.9751 13.51 419.5769 333.6563 381.2529 393.2967 399.6392 362.1012 13.51_171.1379m/z 171.1379 13.51 691.2079 432.1531 638.9409 603.6004 594.8413 539.3655 C10H20O2 Capric acid Capric acid 30813 MEDIUM 13.51_255.6298m/z 255.6298 13.51 13210.7635 15527.1309 14860.4172 15058.0940 13871.6651 13543.6485 13.51_256.1311m/z 256.1311 13.51 4225.3214 4759.7267 4610.7757 4732.3605 4354.5194 4145.3278 13.51_287.5946m/z 287.5946 13.51 268.0229 317.6118 321.2196 321.1572 295.8254 296.4605 13.51_289.6229m/z 289.6229 13.51 810.8489 950.8188 962.4625 967.9145 875.8897 868.3318 13.51_304.5740m/z 304.5740 13.51 253.3219 355.8077 346.4365 336.6786 312.5198 279.5214 13.51_320.6083m/z 320.6083 13.51 344.7119 395.2694 378.5331 383.0963 371.3236 348.2259 13.51_323.6165m/z 323.6165 13.51 224.9712 281.4513 270.8487 244.9703 288.9791 235.0559 13.51_512.2675m/z 512.2675 13.51 44269.8098 59855.6600 51048.0960 53657.5110 50614.9020 51286.7038 13.51_534.2490m/z 534.2490 13.51 9014.1714 11573.8521 10063.9873 10850.4217 10216.1034 10065.3280 13.51_583.2995m/z 583.2995 13.51 375.2473 612.9465 518.8071 562.9982 585.0833 562.4193 13.51_594.3620m/z 594.3620 13.51 613.0249 960.0079 761.6992 891.7186 781.9703 867.4058 13.51_596.2194m/z 596.2194 13.51 943.1198 1315.9437 1107.1882 1222.1664 1120.1564 1058.8861 13.51_670.2223m/z 670.2223 13.51 113.5917 207.1422 140.1425 190.7110 142.7946 200.7974 13.51_92.9937m/z 92.9937 13.51 127.8549 102.8759 124.1134 112.4971 112.3549 113.5683 13.52_277.1435m/z 277.1435 13.52 2814.3539 2353.2210 2566.1142 2776.6612 2501.3629 2420.3210 C16H22O4 Mono-n-octyl phthalate 5393-19-1 MEDIUM 13.52_312.6188m/z 312.6188 13.52 41.5691 94.5160 54.0519 56.9773 23.2027 38.7194 13.53_257.1747m/z 257.1747 13.53 512.3907 358.0291 435.4693 436.8723 398.4373 419.0820 13.53_287.2023m/z 287.2023 13.53 247.9131 380.2657 409.0942 357.0928 313.1857 300.5415 13.53_341.1777m/z 341.1777 13.53 2844.3945 2388.0618 2615.4238 2665.4019 2610.1527 2529.0641 13.53_507.2221m/z 507.2221 13.53 6443.6038 8748.5791 7562.3766 7854.8502 7259.2327 7208.9833 13.53_530.2080m/z 530.2080 13.53 216.9036 334.2158 294.3422 312.1296 266.4878 297.5446 13.54_255.1946m/z 255.1946 13.54 1633.7256 1286.0275 1409.8575 1360.4910 1425.4976 1363.4866 13.55_251.1307m/z 251.1307 13.55 492.3168 451.2379 482.8215 410.2434 482.5931 424.1911 13.55_391.2829m/z 391.2829 13.55 774.4832 884.9649 854.3661 841.7528 809.5147 803.5461 C24H40O4 Ursodeoxycholic acid Ursodeoxycholic acid HMDB00946 HIGH 13.55_613.3559m/z 613.3559 13.55 214.9941 352.5992 246.9690 301.3040 271.4659 288.7117 13.58_425.2744m/z 425.2744 13.58 363.7488 549.2201 451.0007 438.5350 449.4729 459.6237 13.58_627.3727m/z 627.3727 13.58 17675.9098 24295.2892 20845.7750 21751.8906 19791.7156 21506.7899 13.58_695.3589m/z 695.3589 13.58 994.0029 1439.0983 1319.7747 1331.8792 1183.5768 1203.7163 13.61_313.2367m/z 313.2367 13.61 1908.0032 2160.9846 1862.5773 2154.2970 1935.1770 1902.2964 13.61_382.2051m/z 382.2051 13.61 361.1259 523.0373 384.5264 512.4954 434.5132 404.2096 13.61_491.2838m/z 491.2838 13.61 3938.3350 5044.7219 4414.2345 4607.9527 4485.1213 4493.1100 13.62_229.1791m/z 229.1791 13.62 621.9515 477.6236 548.1220 518.4252 536.4517 523.2874 13.62_288.6179m/z 288.6179 13.62 65.7290 91.2349 105.7082 103.8717 74.8741 101.6873 13.63_271.1905m/z 271.1905 13.63 1505.3254 1199.9840 1384.4382 1394.3729 1375.8723 1350.3039 13.64_150.9763m/z 150.9763 13.64 449.5377 351.0591 434.6297 376.9619 410.4503 389.4685 13.65_389.2632m/z 389.2632 13.65 167.4387 254.1246 216.6018 232.7812 186.3842 244.7930 13.65_448.2874m/z 448.2874 13.65 858.3912 1252.1100 1013.8937 1121.8180 946.4053 1098.6289 13.66_473.2721m/z 473.2721 13.66 2407.9901 2944.9416 2636.8598 2659.0593 2593.9301 2592.1147 13.66_524.2665m/z 524.2665 13.66 299.5095 436.6568 387.5776 433.2751 383.2259 409.5782 13.67_185.1535m/z 185.1535 13.67 410.7340 254.6921 390.2846 370.9679 344.3106 324.5822 13.67_238.9575m/z 238.9575 13.67 496.8190 423.0319 448.9208 428.2954 402.4189 441.3078 13.68_241.1792m/z 241.1792 13.68 597.7411 438.6100 521.4111 508.4214 454.9561 522.4408 13.69_221.1535m/z 221.1535 13.69 2344.6011 1881.5443 2226.7947 2167.8789 2122.1967 2055.4414 13.69_446.2871m/z 446.2871 13.69 289.8458 441.2290 406.2007 366.8761 401.9475 363.2012 13.69_568.3175m/z 568.3175 13.69 292.2132 567.3442 376.5369 416.1588 396.1234 408.1497 13.70_397.1664m/z 397.1664 13.70 341.3081 440.7210 416.8780 432.5725 400.8970 460.2848 13.70_625.3555m/z 625.3555 13.70 426.9426 594.5315 434.2004 504.5546 484.9355 497.5884 13.71_168.9750m/z 168.9750 13.71 190.1613 143.2021 166.7273 162.5753 167.7111 140.4270 13.71_357.1737m/z 357.1737 13.71 479.5160 355.3703 464.7924 404.6035 454.7114 416.3346 13.71_494.2429m/z 494.2429 13.71 148.6468 190.7346 117.0510 142.3019 136.4792 84.8871 13.73_407.2782m/z 407.2782 13.73 4079.6769 5040.2790 4635.2715 4892.8776 4621.8153 4857.7212 C24H40O5 Cholic acid Cholic acid HMDB00619 HIGH 13.73_443.2539m/z 443.2539 13.73 202.6148 255.5823 230.6088 245.2647 234.3083 246.2552 13.73_453.2763m/z 453.2763 13.73 682.2721 863.0416 760.2758 793.3132 812.4177 820.9280 13.76_243.1938m/z 243.1938 13.76 676.9103 599.1572 644.7191 650.7498 623.5416 615.8574 13.76_341.1777m/z 341.1777 13.76 7421.6753 6264.9202 7001.9058 7271.8570 7087.9602 7043.0753 C21H28O5 Cinerin II 3707 MEDIUM 13.80_255.1953m/z 255.1953 13.80 1229.3196 1002.6066 1162.2313 1128.3898 1123.2768 1054.3799 13.80_315.2523m/z 315.2523 13.80 2066.7247 1913.6806 1959.1876 2050.0076 1975.8997 2023.1109 13.81_494.2781m/z 494.2781 13.81 495.6104 700.8646 619.6015 570.1451 639.5702 601.0920 13.81_561.2608m/z 561.2608 13.81 163.0517 325.7431 216.0896 223.3337 202.7469 211.9368 13.82_498.2784m/z 498.2784 13.82 67.1247 291.9339 165.4335 221.2013 169.0096 167.1279 13.82_611.3766m/z 611.3766 13.82 1755.2499 2776.8554 2109.8906 2146.4753 1900.0680 2160.7897 13.84_185.1534m/z 185.1534 13.84 388.9415 296.1528 369.1783 374.5976 386.9360 297.9126 13.84_239.9018m/z 239.9018 13.84 269.9321 246.4493 264.8529 237.1705 231.5049 257.2373 13.84_257.2098m/z 257.2098 13.84 403.5385 347.4007 384.1317 354.0387 348.1618 374.8994 13.84_410.1983m/z 410.1983 13.84 568.8280 773.4124 652.6722 699.8777 662.1332 699.7764 13.85_110.9424m/z 110.9424 13.85 126.3473 96.2755 112.7040 116.1645 106.9301 113.8062 13.85_597.3615m/z 597.3615 13.85 449.1767 757.4033 529.4199 593.7581 531.9587 589.4279 13.86_448.3042m/z 448.3042 13.86 747.4895 1181.6538 968.7855 1008.4853 891.2107 984.5732 13.88_357.1747m/z 357.1747 13.88 504.5866 396.0002 433.5957 473.4122 472.7465 493.4021 13.88_567.3155m/z 567.3155 13.88 12279.0738 15225.9755 13891.7385 14460.6162 13945.0586 14177.2449 13.88_589.2977m/z 589.2977 13.88 2214.4340 2759.4640 2493.3843 2666.8425 2535.9175 2463.9749 13.89_229.1787m/z 229.1787 13.89 219.6012 188.1394 205.6151 201.8398 169.9068 202.3118 13.91_453.2299m/z 453.2299 13.91 2844.3757 3425.0822 3302.3212 3476.7126 3126.7241 3237.7009 13.91_591.3402m/z 591.3402 13.91 396.6711 827.3698 593.0316 608.7145 524.6659 575.5259 13.92_283.1376m/z 283.1376 13.92 844.2025 906.9079 721.0223 707.3516 710.3278 636.7658 13.95_585.2835m/z 585.2835 13.95 1120.3230 1012.6152 1122.6947 1062.0770 1051.1406 1102.7779 13.96_515.3087m/z 515.3087 13.96 37.9218 150.0543 100.2837 79.4465 81.1745 116.0180 13.98_313.1758m/z 313.1758 13.98 1566.6685 1218.8695 1392.3018 1382.4719 1329.4054 1334.0677 13.98_357.1745m/z 357.1745 13.98 1196.2267 988.8939 1104.7081 1061.7694 1100.1994 1061.1082 14.00_241.1791m/z 241.1791 14.00 410.3837 338.9337 352.7596 437.9876 396.5614 327.7586 14.00_475.2319m/z 475.2319 14.00 936.4204 1406.6375 1150.0338 1167.0852 1091.6061 1052.6397 14.02_150.9765m/z 150.9765 14.02 484.9521 397.9157 451.3395 454.3899 424.3109 417.4355 14.07_607.3450m/z 607.3450 14.07 434.3865 692.9771 590.1757 568.8087 469.8054 609.9075 14.08_269.2107m/z 269.2107 14.08 6770.8651 5493.4940 6165.0901 6303.6654 6131.3921 6341.3246 14.08_315.2525m/z 315.2525 14.08 4267.7251 3828.8110 4098.1395 4244.0839 4204.7555 4278.1028 14.09_377.2659m/z 377.2659 14.09 250.5662 276.2829 299.9375 314.9821 309.7260 295.3750 14.09_413.1546m/z 413.1546 14.09 102.5406 188.0737 139.2491 202.7093 115.0532 92.2159 14.10_249.1503m/z 249.1503 14.10 153.5287 104.5064 133.1836 167.9160 151.6586 117.3248 14.12_285.2058m/z 285.2058 14.12 875.2148 773.1796 872.1516 873.9719 808.7516 862.3799 C16H30O4 "2,2,4-Trimethyl-1,3-pentadienol diisobutyrate" MEDIUM 14.14_250.1439m/z 250.1439 14.14 3402.3950 2677.9857 2909.0167 2877.0645 2826.8470 2744.5829 C15H19N5 Rizatriptan 48273 MEDIUM 14.15_199.1690m/z 199.1690 14.15 873.7298 615.3990 847.2424 862.3007 771.4668 772.7468 C12H24O2 Dodecanoic acid Lauric acid 30805 MEDIUM 14.15_241.1799m/z 241.1799 14.15 165.5074 106.4775 164.3978 157.3850 144.0913 114.8734 14.15_455.2456m/z 455.2456 14.15 3839.1707 5035.3285 4600.9501 4904.0316 4262.7586 4415.4649 14.16_199.8488m/z 199.8488 14.16 133.2333 115.7264 105.0174 133.8688 114.1325 117.3696 14.16_411.2359m/z 411.2359 14.16 635.6080 907.9353 762.2225 795.1516 733.2738 742.8640 C22H36O7 Grayanotoxin I Grayanotoxin II MEDIUM 14.20_389.2665m/z 389.2665 14.20 191.3213 367.1723 244.9674 313.2656 262.4032 262.8778 14.23_297.2420m/z 297.2420 14.23 628.2158 487.9579 555.3256 596.2951 536.7573 599.1218 14.23_376.1975m/z 376.1975 14.23 140.9653 255.8805 144.2440 160.6555 190.4579 151.5477 14.23_591.3513m/z 591.3513 14.23 298.2467 860.0307 385.6430 461.2997 390.7690 472.1226 14.24_250.8750m/z 250.8750 14.24 663.1689 513.0858 626.8208 633.9290 577.2309 566.0582 14.25_216.9651m/z 216.9651 14.25 2474.6475 1925.4141 2145.1058 2140.0283 1947.8544 2048.4229 14.25_255.1964m/z 255.1964 14.25 416.1218 341.1155 384.3584 399.3135 388.2653 398.4154 14.25_480.2756m/z 480.2756 14.25 244.4613 348.6235 295.7300 306.2312 235.5025 248.6492 14.26_168.9766m/z 168.9766 14.26 248.0415 180.7151 222.9079 186.5253 193.6521 188.0250 14.26_271.2264m/z 271.2264 14.26 4358.7514 3835.8089 4162.1558 4323.1924 4052.2029 4291.4916 14.26_279.1621m/z 279.1621 14.26 683.6437 538.7382 591.0380 597.0352 547.9614 594.5096 14.26_311.2212m/z 311.2212 14.26 699.5165 662.7942 986.6976 719.1175 657.8693 704.9880 14.27_265.1467m/z 265.1467 14.27 57864.6232 46106.5547 56055.4122 48218.7465 61860.2735 47449.7077 C15H22O4 Verrucarol MEDIUM 14.27_323.8580m/z 323.8580 14.27 788.5064 619.5403 719.9350 694.5182 682.8811 679.4544 14.27_447.2370m/z 447.2370 14.27 6205.5162 10498.0432 7805.6633 7754.4349 7093.1972 7027.5571 14.27_515.2241m/z 515.2241 14.27 542.0005 939.7240 588.4540 668.9806 569.6590 572.1205 14.29_333.1350m/z 333.1350 14.29 861.8613 702.9139 910.3876 737.1192 981.9423 712.5950 14.29_430.2941m/z 430.2941 14.29 515.9515 797.6449 691.8285 648.4260 545.4867 628.2212 14.29_96.9608m/z 96.9608 14.29 139.3661 105.5207 139.9775 117.3567 156.6512 128.2182 H2O4S Sulfuric acid Trichilin A 26836 MEDIUM 14.32_197.0255m/z 197.0255 14.32 361.1663 352.9503 349.3074 305.8865 338.8970 343.5181 14.33_197.8510m/z 197.8510 14.33 266.0232 219.7253 240.6501 233.3407 215.8867 244.9017 14.33_621.3257m/z 621.3257 14.33 486.3244 724.6193 596.4795 675.1666 539.8891 638.1362 14.35_197.9060m/z 197.9060 14.35 388.5183 315.0314 324.3470 323.0732 313.1189 325.9957 14.35_241.1797m/z 241.1797 14.35 134.0613 111.0034 153.3898 105.8973 128.2606 135.6365 14.40_199.1690m/z 199.1690 14.40 521.0234 390.9403 530.5973 514.0278 407.0650 496.5176 14.40_257.2106m/z 257.2106 14.40 557.0902 456.9769 497.8494 548.7664 523.5390 507.2592 14.41_243.1944m/z 243.1944 14.41 729.5559 677.3967 664.2897 695.5364 648.1553 644.1770 14.42_355.1934m/z 355.1934 14.42 1350.9382 1155.0797 1393.7312 1416.2216 1341.1180 1411.8351 14.44_551.3205m/z 551.3205 14.44 412.9380 775.8033 601.9086 631.5568 494.5518 574.7902 14.47_220.1456m/z 220.1456 14.47 506.2441 389.1661 487.6396 442.1108 441.1380 445.2457 C12H19N3O Procarbazine Procarbazine 366225 HIGH 14.51_216.9646m/z 216.9646 14.51 656.7352 551.9204 625.0672 607.2735 619.8271 599.1735 14.51_611.3773m/z 611.3773 14.51 256.0957 708.8197 394.5163 372.7535 275.1015 390.6723 14.53_327.2524m/z 327.2524 14.53 193.1393 161.4404 204.6493 182.4058 208.6655 202.6420 14.55_283.2278m/z 283.2278 14.55 726.1959 598.0452 713.5009 759.8559 681.0076 688.1878 14.56_280.1649m/z 280.1649 14.56 133.4513 114.0002 169.1605 192.5775 169.8479 160.4254 14.56_450.2573m/z 450.2573 14.56 326.8341 1010.2357 480.7891 442.1584 438.6977 485.1334 14.57_277.1434m/z 277.1434 14.57 1227.6775 949.3348 1125.4799 1074.1702 1064.7216 1031.0055 C16H22O4 Mono-n-octyl phthalate 5393-19-1 HIGH 14.57_299.2241m/z 299.2241 14.57 403.8527 315.4465 371.7030 372.0108 379.3513 350.1385 14.58_345.1337m/z 345.1337 14.58 147.9795 143.5733 172.1703 190.6006 127.8102 162.6238 14.61_119.0491m/z 119.0491 14.61 98.9246 121.0227 72.5263 57.1052 58.6880 68.9042 C8H10O2 2-Phenoxyethanol 64275 MEDIUM 14.61_183.0106m/z 183.0106 14.61 20418.2556 18640.1613 18119.6334 17561.2406 16658.9068 16478.6421 14.61_297.2418m/z 297.2418 14.61 3012.5240 2675.7544 2848.0490 2867.3677 2756.7172 2717.0614 14.61_365.1394m/z 365.1394 14.61 3018.3590 3232.7318 2473.7730 2513.4064 2435.4290 2482.3769 14.62_197.0253m/z 197.0253 14.62 785.0952 701.8807 684.4187 634.5833 589.4273 639.8522 14.63_213.1847m/z 213.1847 14.63 1502.0540 1174.6712 1587.1956 1542.4015 1372.9526 1480.9067 C13H26O2 Methyl dodecanoate Methyl dodecanoate MEDIUM 14.63_391.2835m/z 391.2835 14.63 763.2593 1338.7121 1005.8067 1029.8893 837.0291 919.8868 C24H40O4 Deoxycholic acid Deoxycholic acid HMDB00626 HIGH 14.63_455.2459m/z 455.2459 14.63 1205.1099 1775.5628 1436.2280 1480.7862 1292.2062 1326.5057 14.65_342.2251m/z 342.2251 14.65 432.4739 399.6631 456.9619 431.6875 390.3049 405.4040 14.65_362.8099m/z 362.8099 14.65 393.8691 361.0242 405.1426 366.3794 337.2698 362.0046 14.68_196.9689m/z 196.9689 14.68 779.8927 626.4910 741.6769 709.1881 711.3865 666.0229 14.68_264.1590m/z 264.1590 14.68 249.4647 229.6790 231.1902 222.7294 250.1393 253.3593 14.68_449.2531m/z 449.2531 14.68 29020.2086 57130.4003 39562.1819 39436.4120 35155.9539 35324.3436 14.68_507.2134m/z 507.2134 14.68 350.1330 626.7580 522.7796 507.6036 454.9536 432.4422 14.68_509.2112m/z 509.2112 14.68 64.9024 266.7419 153.9433 130.1712 119.7246 117.6110 14.68_513.2185m/z 513.2185 14.68 377.6907 641.9677 496.2522 506.3840 452.9497 429.4491 14.68_517.2395m/z 517.2395 14.68 2789.5257 5326.2196 3716.2450 3780.7524 3308.0839 3397.0059 14.68_547.1422m/z 547.1422 14.68 426.1888 760.6027 556.0829 639.2606 543.4079 518.1282 14.68_549.1453m/z 549.1453 14.68 556.5498 959.3028 738.3864 725.6170 656.5851 641.7193 14.68_551.1434m/z 551.1434 14.68 228.7828 802.1791 581.8878 593.1263 465.4295 496.1219 14.68_558.2403n 539.2224 14.68 1202.1350 2397.9172 1638.2885 1643.6686 1388.2569 1359.3082 14.68_559.1690m/z 559.1690 14.68 198.5217 499.3483 330.6349 366.6216 359.8162 254.8647 14.68_565.2216m/z 565.2216 14.68 266.2513 588.6485 393.7324 386.7431 353.0898 326.4747 14.68_580.1858n 579.2101 14.68 703.8941 1410.9911 999.2079 969.4439 936.5167 874.4133 14.68_585.2257m/z 585.2257 14.68 684.4976 1229.6355 933.6332 872.0191 818.3140 830.2171 14.68_594.1741m/z 594.1741 14.68 532.1467 989.3124 704.7490 734.7489 655.3828 605.7702 14.68_648.1842n 647.1931 14.68 491.4934 1076.2866 741.1888 703.8089 610.6894 572.3307 14.68_653.2105m/z 653.2105 14.68 290.7610 646.9915 403.4223 415.6643 258.3309 368.5354 14.69_199.1689m/z 199.1689 14.69 822.7700 647.6887 837.6494 843.8885 773.2129 738.1497 C12H24O2 Dodecanoic acid Lauric acid 30805 MEDIUM 14.69_335.1464m/z 335.1464 14.69 281.0879 245.5321 265.0324 221.1609 236.1021 233.8334 14.70_199.8486m/z 199.8486 14.70 102.8133 100.6105 107.8576 91.8219 98.4698 113.9458 14.71_295.2260m/z 295.2260 14.71 1189.5208 1019.8512 1051.2777 1176.8007 1074.5559 1008.6003 C18H34O4 Dibutyl decanedioate HMDB41220 109-43-3 HIGH 14.74_269.2106m/z 269.2106 14.74 1280.7552 1058.5657 1299.5281 1249.0466 1176.4123 1231.6433 14.74_283.2283m/z 283.2283 14.74 639.0020 514.6190 597.4696 648.0506 557.3586 628.6232 14.80_114.9370m/z 114.9370 14.80 469.2937 398.2051 456.4048 414.7766 428.0718 419.5653 14.83_404.7767m/z 404.7767 14.83 160.4343 139.5799 162.8311 130.8239 108.2126 117.0350 14.85_309.1719m/z 309.1719 14.85 6815.6951 5616.2141 7817.1560 5847.8724 8859.7741 5793.1214 14.87_249.1483m/z 249.1483 14.87 692.3011 619.9469 558.3593 748.0855 575.5849 550.3467 C15H22O3 Gemfibrozil Gemfibrozil HMDB15371 HIGH 14.88_327.2539m/z 327.2539 14.88 13.6882 14.7376 14.7497 25.1435 7.8662 16.6869 14.91_112.9392m/z 112.9392 14.91 126.5802 95.1046 99.8708 92.8534 92.7089 90.8381 14.92_216.9617m/z 216.9617 14.92 1602.0264 1296.4469 1543.5721 1457.6619 1408.0154 1360.4942 14.92_248.0785m/z 248.0785 14.92 4095.4940 3249.9969 3502.9618 3438.7032 3289.3461 3241.8392 14.93_228.2036m/z 228.2036 14.93 88.1449 50.0329 113.3886 120.0088 99.8290 93.2932 14.95_377.2680m/z 377.2680 14.95 215.4871 173.0693 194.1189 204.9788 176.1128 190.5184 14.96_279.1623m/z 279.1623 14.96 3236.7198 2555.0877 3226.3134 3017.5198 2968.0547 2922.7061 14.96_297.2422m/z 297.2422 14.96 17816.0037 14516.5296 16648.6482 16330.3167 16314.6807 15647.9845 14.97_272.2298m/z 272.2298 14.97 148.1408 110.8748 155.5151 151.8743 130.0878 154.8517 15.00_216.9509m/z 216.9509 15.00 1325.2309 1032.2163 1134.0097 1132.7954 1155.8823 1076.3027 15.00_269.2109m/z 269.2109 15.00 1190.0299 975.2266 1084.4468 1084.4074 1094.6405 1070.7873 15.03_299.2577m/z 299.2577 15.03 16981.1083 13949.9012 15933.0092 15812.1458 15495.0576 15266.7859 15.03_362.8081m/z 362.8081 15.03 192.1553 170.3539 177.9295 213.5123 161.8892 161.4182 15.04_348.2201m/z 348.2201 15.04 359.8234 331.7227 301.6007 287.4382 309.6700 340.2337 15.04_367.2426m/z 367.2426 15.04 928.3162 719.8899 873.4083 818.8888 811.0394 796.8739 15.06_172.9659m/z 172.9659 15.06 504.6944 409.1263 373.4900 398.0888 394.5474 387.6399 15.07_227.2004m/z 227.2004 15.07 1453.0636 1238.3437 1567.3866 1564.0076 1541.8367 1361.8140 C14H28O2 Myristic acid Myristic acid HMDB00806 MEDIUM 15.08_114.9375m/z 114.9375 15.08 175.6254 158.6317 184.9436 170.0023 174.6821 173.3583 15.10_158.9248m/z 158.9248 15.10 136.2939 44.8363 117.4744 110.6356 82.8325 97.5919 15.14_257.2095m/z 257.2095 15.14 213.9368 204.8606 217.4564 226.5569 208.2555 187.8385 15.14_275.1672m/z 275.1672 15.14 1885.3953 1544.0272 1604.1135 1589.6434 1627.8735 1573.0152 15.14_353.1989m/z 353.1989 15.14 4513.9650 3965.5591 4798.0701 3947.7892 4925.5821 3839.1958 15.19_367.2389m/z 367.2389 15.19 227.1413 164.7634 227.7565 232.5973 223.0026 228.6924 15.20_339.2889m/z 339.2889 15.20 609.2963 511.3682 596.7575 545.3135 539.7550 567.6884 15.23_869.4238m/z 869.4238 15.23 1770.2467 1418.4977 1666.0199 1600.5994 1607.4439 1655.9500 15.24_250.8765m/z 250.8765 15.24 1081.3673 794.2511 948.4709 943.4297 892.6098 881.1053 15.24_321.2088m/z 321.2088 15.24 1110.4300 844.8460 1006.9663 979.9428 985.4255 946.7216 15.24_915.4294m/z 915.4294 15.24 624.2527 588.6995 687.2148 642.7883 618.8728 677.8060 15.25_241.2160m/z 241.2160 15.25 1071.1516 943.2242 1143.2224 1211.7740 1197.2019 1148.4676 15.26_441.1260m/z 441.1260 15.26 611.1323 647.5175 491.9102 578.7106 488.0195 484.8682 15.27_119.0495m/z 119.0495 15.27 459.0992 436.9322 422.5813 392.1786 365.0652 350.7060 C8H10O2 2-Phenoxyethanol 64275 MEDIUM 15.27_183.0108m/z 183.0108 15.27 29306.4730 26066.3467 25821.9335 25176.1884 24176.7048 23414.7392 15.27_379.1548m/z 379.1548 15.27 7522.0192 7095.0109 6690.0985 6691.7986 6413.1372 6348.9689 15.27_447.1424m/z 447.1424 15.27 712.1257 650.2600 604.2582 604.7084 624.5419 627.6439 15.28_271.2264m/z 271.2264 15.28 1192.2564 1001.2349 1147.7909 1108.7169 1128.6009 1069.4131 15.30_299.2000m/z 299.2000 15.30 1605.2281 1324.3619 1512.5082 1464.1075 1418.2576 1355.4940 C20H28O2 13-cis-Retinoic acid HMDB06219 MEDIUM 15.31_206.8853m/z 206.8853 15.31 164.7196 140.2173 158.0049 166.7872 150.3029 129.4401 15.33_397.2255m/z 397.2255 15.33 3028.3145 3109.4545 3346.1157 3002.2045 3145.5026 2865.1037 15.34_172.9658m/z 172.9658 15.34 142.4941 144.5495 158.9871 156.1865 150.5153 148.8351 15.36_413.2868m/z 413.2868 15.36 110.6720 58.1300 122.1820 158.4168 38.4445 103.7913 15.37_197.8508m/z 197.8508 15.37 177.3000 162.8638 161.9062 161.4667 161.4317 172.6487 15.37_795.3872m/z 795.3872 15.37 1294.1107 1074.9178 1219.3925 1211.0643 1209.0370 1196.5457 15.38_216.9403m/z 216.9403 15.38 3362.9277 2602.5966 3145.5594 2798.0055 2879.8210 2883.1319 15.41_451.3009m/z 451.3009 15.41 141.3790 132.6008 174.6715 166.0469 138.3877 175.5935 15.46_441.2491m/z 441.2491 15.46 2668.3959 2785.9524 2529.6725 2737.4168 2686.8397 2599.1386 15.49_327.8557m/z 327.8557 15.49 357.5145 347.8298 429.0266 405.7054 374.9953 308.5076 15.51_380.8635m/z 380.8635 15.51 4741.7545 3785.9088 4166.5413 4023.7427 3970.4636 3609.1484 15.52_172.9661m/z 172.9661 15.52 145.4905 120.7975 111.9836 126.7414 98.8647 115.7836 15.52_250.8798m/z 250.8798 15.52 1126.9398 894.3037 981.5705 931.6979 944.8171 897.6639 15.52_271.2265m/z 271.2265 15.52 987.9509 796.6331 927.0623 938.9943 879.1121 922.3255 15.53_175.8272m/z 175.8272 15.53 26.6030 11.7791 13.6972 14.1046 26.7085 32.3433 15.54_421.2248m/z 421.2248 15.54 1635.6130 1588.6306 1553.5835 1528.7910 1615.6300 1497.4295 15.55_591.0355m/z 591.0355 15.55 391.6852 331.3926 395.4071 374.2758 345.3162 433.1822 15.55_596.0758n 595.0238 15.55 549.5726 462.4213 453.8046 462.5717 597.0190 463.5861 15.56_227.2004m/z 227.2004 15.56 7064.9941 5647.3602 6307.5662 6335.9269 6258.9907 5451.7993 C14H28O2 Myristic acid Myristic acid HMDB00806 HIGH 15.56_335.1857m/z 335.1857 15.56 886.9534 693.9899 789.5350 835.7376 745.2644 751.0325 15.56_349.2003m/z 349.2003 15.56 241.1930 155.9068 200.1168 190.3823 188.2949 132.0712 15.56_357.1585m/z 357.1585 15.56 973.8909 775.7213 860.5141 829.6821 838.8231 745.5549 15.56_361.0672m/z 361.0672 15.56 446.6485 359.4902 391.7938 390.7660 327.4941 381.5419 15.56_363.0641m/z 363.0641 15.56 543.6569 439.6471 482.3614 502.1693 499.6756 475.9002 15.56_363.1759m/z 363.1759 15.56 1378.2900 1102.0137 1244.7875 1260.5368 1227.3698 1100.1772 15.56_365.0623m/z 365.0623 15.56 366.8618 270.7225 328.8402 309.4252 349.9904 320.5761 15.56_371.0964m/z 371.0964 15.56 556.3256 452.6015 562.2128 455.4155 536.1048 480.7416 15.56_373.0937m/z 373.0937 15.56 558.6091 419.6288 479.3410 490.7446 514.8057 420.0339 15.56_381.1258m/z 381.1258 15.56 735.6291 598.9548 638.9874 614.9228 573.7194 691.4849 15.56_383.1234m/z 383.1234 15.56 627.3234 552.8399 622.0119 631.8252 641.3928 522.6713 15.56_390.1509m/z 390.1509 15.56 167.2237 136.0212 114.7281 136.7624 96.5108 101.8296 15.56_404.1489m/z 404.1489 15.56 424.2624 338.1118 347.0682 408.6284 411.2763 366.2505 15.56_418.1278m/z 418.1278 15.56 528.7513 470.4051 450.1500 467.8223 444.0958 460.6830 15.56_449.1214m/z 449.1214 15.56 612.6496 461.7121 528.9561 507.2865 507.4495 492.4841 15.56_485.2728m/z 485.2728 15.56 1712.2209 2005.5467 1768.4770 1861.2368 1816.6250 1890.5565 15.56_487.1051m/z 487.1051 15.56 679.2426 506.9187 573.7445 672.0814 605.9119 525.6185 15.56_504.9745m/z 504.9745 15.56 1659.7710 1251.7235 1416.1770 1483.3232 1357.6578 1310.5540 15.56_516.9887m/z 516.9887 15.56 1846.1954 1349.4737 1599.6816 1391.9363 1509.1436 1409.6819 15.56_525.9798n 506.9620 15.56 2777.2923 2290.8985 2485.9891 2472.8719 2451.0656 2421.6286 15.56_527.9750n 508.9572 15.56 2866.1629 2325.6287 2686.5780 2661.9357 2554.4652 2545.2966 15.56_529.9725n 510.9546 15.56 2371.6203 1834.8552 2148.6123 2047.1482 1980.0459 1932.2421 15.56_531.9729n 512.9551 15.56 1182.9560 1067.1199 1125.5990 1132.9403 837.9382 1043.3547 15.56_538.0038n 518.9859 15.56 2102.6848 1710.0268 1951.0759 1853.6783 1913.8360 1793.0445 15.56_540.0008n 520.9830 15.56 1830.1774 1388.4614 1453.2832 1608.0664 1507.9864 1526.0142 15.60_206.8859m/z 206.8859 15.60 432.7850 345.4045 394.0580 408.6108 394.4267 356.6883 15.62_293.1784m/z 293.1784 15.62 28386.5905 22845.7743 27332.9721 25611.2108 26759.6085 24753.3038 C14H30O4S Sodium Tetradecyl Sulfate 782257 MEDIUM 15.63_655.4193m/z 655.4193 15.63 1145.5897 940.8462 1012.9814 1049.8735 984.4295 1004.1811 15.64_325.2733m/z 325.2733 15.64 170.9542 154.7541 143.2375 180.0901 137.1460 137.7525 15.64_380.8663m/z 380.8663 15.64 2000.6307 1518.6578 1568.5840 1638.6816 1542.2105 1497.5160 15.64_443.2946m/z 443.2946 15.64 219.2336 209.7881 252.2166 248.2792 385.0235 263.4443 15.67_172.9660m/z 172.9660 15.67 192.6954 149.0506 156.2168 148.4172 135.7949 171.5047 15.68_299.2576m/z 299.2576 15.68 9234.4538 7540.7935 8543.5910 8420.5307 8215.3518 8107.3368 15.68_327.2529m/z 327.2529 15.68 7254.4546 5862.7200 6843.6850 6708.7670 6473.6700 6185.7100 15.72_864.7118m/z 864.7118 15.72 763.1643 469.3692 560.1875 577.8830 588.1806 636.3657 15.73_324.7578m/z 324.7578 15.73 35983.0264 29049.2086 33176.0187 31904.6913 31225.5408 30526.9969 15.73_383.1414m/z 383.1414 15.73 247.7502 274.1946 224.9675 243.9464 249.2534 195.8098 15.73_573.3293m/z 573.3293 15.73 233.6665 298.0235 256.0942 292.3846 288.0076 279.9001 15.73_970.6808m/z 970.6808 15.73 662.4295 370.7372 577.9247 467.1069 588.0179 490.7050 15.74_297.2422m/z 297.2422 15.74 5701.7382 4585.3427 5261.7322 5190.3747 5260.9200 5115.9845 15.81_206.8858m/z 206.8858 15.81 492.1759 378.7465 441.1766 472.7195 443.5498 422.8586 15.81_253.2167m/z 253.2167 15.81 362.5857 577.8696 446.8620 421.6499 393.4892 454.7843 15.81_354.7835m/z 354.7835 15.81 3121.4674 2442.8017 2999.6882 2922.4624 2826.6206 2770.8123 15.81_633.0752m/z 633.0752 15.81 12469.9417 11579.3051 11808.8196 12156.6426 11937.2767 11519.0577 15.82_119.0495m/z 119.0495 15.82 160.0189 145.7103 132.2815 100.5371 147.4152 125.5707 C8H10O2 2-Phenoxyethanol 64275 MEDIUM 15.82_241.2160m/z 241.2160 15.82 1143.0829 1101.7437 1154.9552 1134.1973 1101.8012 1123.6417 15.82_352.7791m/z 352.7791 15.82 585.7877 469.3229 638.5396 612.4084 667.0469 622.3681 15.82_402.7788m/z 402.7788 15.82 488.1346 380.0276 476.4116 499.6028 475.6965 478.5112 15.82_621.0553m/z 621.0553 15.82 13959.6292 21587.4682 13986.1319 14777.7776 15041.5467 14907.1446 15.82_623.0526m/z 623.0526 15.82 16136.4469 20881.4499 16344.1419 17137.0819 16840.5106 16485.1027 15.82_625.0508m/z 625.0508 15.82 13201.9701 16220.9278 13114.1421 13758.1045 13769.3429 13546.1612 15.82_629.0778m/z 629.0778 15.82 968.6812 2366.4923 1202.6864 1364.7457 1402.7455 1408.9727 15.82_631.0822m/z 631.0822 15.82 1168.9275 2208.6008 1170.2910 1245.6424 1304.2898 1354.5594 15.83_455.1405m/z 455.1405 15.83 423.3252 458.9298 372.5158 403.4253 402.3605 454.8820 15.90_241.2162m/z 241.2162 15.90 1387.7472 1109.1195 1387.6971 1398.1860 1415.2158 1384.1981 15.91_355.2824m/z 355.2824 15.91 292.0271 229.1997 330.6687 237.3099 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16.73_854.0901n 835.0723 16.73 2514.4985 2105.2685 2616.9871 2356.4389 2447.9012 2320.6113 16.73_855.0370m/z 855.0370 16.73 477.5661 402.9468 502.7040 438.8786 473.1016 502.7350 16.73_858.0966n 839.0788 16.73 4382.6034 3594.3793 4790.5052 4156.0430 4247.2819 3810.8308 16.73_859.0418m/z 859.0418 16.73 468.5856 451.4966 611.2598 529.1625 527.3462 508.0865 16.73_861.0429m/z 861.0429 16.73 400.8789 341.8564 439.9432 476.4628 449.6711 388.9156 16.73_865.0447m/z 865.0447 16.73 1925.1719 1426.0987 1724.3318 1850.6892 1535.1469 1645.1188 16.74_529.1216m/z 529.1216 16.74 642.4295 485.3411 794.6692 738.8858 748.3376 668.3081 16.74_661.1108m/z 661.1108 16.74 7279.7469 6079.5341 6976.0742 6856.0259 6648.9951 6676.3452 16.74_697.0983m/z 697.0983 16.74 1225.8965 1046.7170 1268.6936 1173.6235 1171.5592 1122.9549 16.74_781.0404m/z 781.0404 16.74 556.1776 466.4113 592.3297 540.6459 561.3450 415.8810 16.74_787.0470m/z 787.0470 16.74 487.5348 404.1046 478.2028 405.9869 479.5433 416.3903 16.74_798.0704n 797.0652 16.74 2259.7631 1865.6879 2164.9117 2033.9806 1917.9495 2028.2270 16.74_823.0758m/z 823.0758 16.74 565.9465 467.5303 558.3779 460.7706 560.4113 532.6561 16.74_827.0714m/z 827.0714 16.74 946.9213 816.3962 1017.6709 984.1674 908.4468 898.4665 16.74_833.0700m/z 833.0700 16.74 530.5372 306.5431 344.7521 399.0042 342.3528 450.2887 16.74_863.0508m/z 863.0508 16.74 785.3863 664.3453 921.2976 780.8981 863.4146 810.1990 16.76_325.3098m/z 325.3098 16.76 1143.3596 974.2975 1187.4520 1090.7884 1079.2202 1026.1088 16.76_815.0572m/z 815.0572 16.76 294.0559 308.4670 307.3628 290.8496 222.1224 227.1244 16.76_817.0524m/z 817.0524 16.76 243.4878 252.0057 198.1814 314.1005 359.8599 286.8710 16.77_747.1431m/z 747.1431 16.77 764.8775 712.9463 768.1199 707.6537 778.1468 696.5672 16.79_324.7565m/z 324.7565 16.79 1070.5048 579.3615 755.5649 906.1496 841.3358 803.2824 16.79_362.8078m/z 362.8078 16.79 173.1125 170.6208 161.9243 133.0200 142.9087 145.1269 16.80_227.2004m/z 227.2004 16.80 82.2288 115.0897 134.2120 150.1048 90.3839 77.9221 16.81_311.2942m/z 311.2942 16.81 485.2620 427.0020 494.1157 507.8487 445.9853 479.8517 C20H40O2 Phytanic acid Phytanic acid HMDB00801 HIGH 16.81_330.7496m/z 330.7496 16.81 235.0852 188.8612 210.6086 211.9544 198.8228 215.6504 16.81_383.3163m/z 383.3163 16.81 772.7020 664.7633 790.1991 782.8865 716.0113 704.4305 16.82_306.7903m/z 306.7903 16.82 686.0461 557.0775 686.1359 656.9743 677.6681 641.1255 16.86_683.4701m/z 683.4701 16.86 341.4008 235.4589 349.9048 261.8203 274.7398 345.9195 16.87_495.4393m/z 495.4393 16.87 1117.4929 882.8833 988.0190 945.8391 834.2378 904.3593 16.88_364.9400m/z 364.9400 16.88 5401.3970 4594.3795 5162.6263 5000.3675 4746.2920 4927.7620 16.89_339.3256m/z 339.3256 16.89 521.6649 433.6389 557.7546 533.1138 472.5839 471.2893 16.89_539.4656m/z 539.4656 16.89 135.5602 121.5892 163.3597 52.9098 146.5868 187.1737 16.90_395.3500m/z 395.3500 16.90 104.0152 87.5893 96.4200 113.1478 14.9602 70.9329 16.90_465.4286m/z 465.4286 16.90 2260.3207 2008.8829 2264.6443 2320.8035 2212.6841 2265.3910 16.94_188.9425m/z 188.9425 16.94 63.0336 35.1888 14.2208 35.0251 29.1269 50.7550 16.94_697.4873m/z 697.4873 16.94 1209.3200 1038.6345 1157.1322 1047.9806 1166.4165 1089.4180 16.95_683.4706m/z 683.4706 16.95 644.6507 573.3655 697.5978 663.1286 677.9296 632.0718 16.99_100.9137m/z 100.9137 16.99 42.3330 73.7855 159.9936 83.7616 64.5648 91.6691 17.00_509.4531m/z 509.4531 17.00 442.1902 408.2726 422.0538 479.7389 376.8588 402.3582 17.01_320.9590m/z 320.9590 17.01 131.3361 138.2273 171.6723 137.0140 100.5600 130.5534 17.02_676.7786m/z 676.7786 17.02 3112.7636 2555.3684 2954.0168 2771.2389 2703.1171 2741.2396 17.03_254.8455m/z 254.8455 17.03 117.3580 91.8464 144.3825 112.6722 63.9168 133.6474 17.03_355.3180m/z 355.3180 17.03 399.7605 315.0952 337.8880 355.5439 365.0654 345.9705 17.05_353.3404m/z 353.3404 17.05 843.0454 649.4546 729.0420 778.3587 699.5389 796.7429 17.05_479.4450m/z 479.4450 17.05 298.3605 298.3984 328.1955 290.2658 292.5353 300.8856 17.06_409.3667m/z 409.3667 17.06 65.6651 21.2127 108.6543 56.1120 65.1897 64.8229 17.09_397.3300m/z 397.3300 17.09 2154.2461 1777.8403 2050.8653 1983.3608 1992.3129 1916.0187 17.09_412.3616m/z 412.3616 17.09 67.2793 58.7934 33.4985 21.8137 20.0420 57.5013 17.09_491.3570m/z 491.3570 17.09 670.9547 498.0582 659.3936 633.5037 528.3673 617.1696 17.10_100.9138m/z 100.9138 17.10 91.5182 96.3690 115.1337 112.1334 71.4108 139.1091 17.10_320.9582m/z 320.9582 17.10 191.4639 162.4515 217.3066 205.6245 148.1825 102.5813 17.15_589.0939m/z 589.0939 17.15 108.4961 166.2636 192.0200 255.6298 154.7269 123.3479 17.16_311.2944m/z 311.2944 17.16 1358.9766 1186.2326 1512.7266 1359.1636 1318.9371 1266.9228 C20H40O2 Phytanic acid Phytanic acid HMDB00801 HIGH 17.16_523.4666m/z 523.4666 17.16 229.6419 126.5612 176.3661 132.9896 144.7115 173.8457 17.16_533.2081m/z 533.2081 17.16 203.7990 123.3138 112.4212 123.6980 102.4811 141.5887 17.16_597.1210m/z 597.1210 17.16 151.1483 115.7002 152.0141 119.6702 146.7731 87.6435 17.16_599.1031m/z 599.1031 17.16 227.9912 203.9591 199.3001 198.5473 189.3109 180.1446 17.16_611.1152m/z 611.1152 17.16 141.3479 172.4149 173.3242 140.0280 71.3369 124.8131 17.17_300.8296m/z 300.8296 17.17 1547.0107 1268.7634 1422.2135 1330.1238 1426.3780 1286.0870 17.18_254.8449m/z 254.8449 17.18 136.6964 69.0659 131.7651 102.6928 136.6585 72.0984 17.22_467.3893m/z 467.3893 17.22 337.8628 271.8014 223.6251 197.0904 202.1206 240.6458 17.23_187.9400m/z 187.9400 17.23 2477.9826 2011.5759 2284.3543 2188.2277 2124.1491 2193.1495 17.24_351.2204m/z 351.2204 17.24 5399.6106 4603.7549 5326.8451 5062.2524 4937.1244 4990.5282 17.24_411.3470m/z 411.3470 17.24 1550.4483 1226.5761 1345.7030 1339.9646 1373.1279 1250.4305 17.24_537.4859m/z 537.4859 17.24 1670.0157 1289.1551 1393.0884 1298.2046 1220.8602 1263.5104 17.27_305.8203m/z 305.8203 17.27 218.9906 183.9780 183.4807 189.9474 189.1022 157.1985 17.27_402.8833m/z 402.8833 17.27 90276.3076 73148.7946 83904.9223 79579.2249 79629.4518 78030.1014 17.29_128.9284m/z 128.9284 17.29 578.6794 412.1246 434.5550 509.3221 467.2629 414.8072 17.30_491.3569m/z 491.3569 17.30 1126.7611 910.1038 986.6980 1140.7390 1023.6913 975.8364 17.31_367.3554m/z 367.3554 17.31 641.2104 562.1705 543.9319 536.1019 658.5098 631.4409 17.31_565.5142m/z 565.5142 17.31 97.8086 75.5069 109.4891 90.3263 90.1123 65.9510 17.32_170.9095m/z 170.9095 17.32 589.7135 482.3615 469.1486 492.5494 447.7189 450.6483 17.32_507.4763m/z 507.4763 17.32 2579.0464 2197.5000 2402.0279 2375.3807 2519.4806 2364.5719 17.35_513.3077m/z 513.3077 17.35 716.8911 563.3016 702.1603 611.4573 699.2305 611.0710 17.36_305.8208m/z 305.8208 17.36 266.2798 239.1513 266.9798 261.8262 243.7419 214.5261 17.38_381.3710m/z 381.3710 17.38 762.1184 612.3373 675.9402 694.7023 698.4849 642.8497 17.38_426.3655m/z 426.3655 17.38 20.1720 34.8462 17.3978 43.7941 34.2266 29.6179 17.40_321.2091m/z 321.2091 17.40 8859.1055 7226.2941 8226.9177 7843.0390 7992.8752 7668.2977 17.40_577.5192m/z 577.5192 17.40 170.6406 124.3262 142.1300 74.2974 179.1645 137.9565 17.41_551.5003m/z 551.5003 17.41 441.8972 322.8386 434.9976 408.1480 350.7329 399.7915 17.44_525.4608m/z 525.4608 17.44 439.3451 395.6656 436.1054 408.4135 445.3016 385.4235 17.46_557.3330m/z 557.3330 17.46 443.0775 313.2805 353.6860 402.9857 370.5424 386.8307 17.47_353.2124m/z 353.2124 17.47 1596.9136 1434.3631 1523.2780 1504.0756 1605.3710 1603.6031 17.49_383.3503m/z 383.3503 17.49 1805.2252 1473.3899 1740.4458 1652.8337 1672.8020 1705.8952 17.50_609.0177m/z 609.0177 17.50 113.2429 245.4477 295.6911 183.1933 330.3049 234.5787 17.52_521.4917m/z 521.4917 17.52 295.8387 229.8819 304.9683 263.6220 238.9304 278.0962 17.52_729.6137m/z 729.6137 17.52 1779.3657 1489.9108 1719.9631 1664.2893 1749.4764 1657.5808 17.52_815.5593m/z 815.5593 17.52 1673.7811 1416.6250 1536.6706 1390.1847 1393.5282 1384.7518 17.54_128.9282m/z 128.9282 17.54 800.0886 675.0710 745.1020 719.9136 671.4933 653.6114 17.54_266.9087m/z 266.9087 17.54 10657.6660 8725.4330 9871.5094 9488.5129 9360.0391 9282.4640 17.55_397.3310m/z 397.3310 17.55 104.9856 65.0987 48.9246 48.4679 51.8913 76.6350 17.55_425.3613m/z 425.3613 17.55 2316.5527 1848.5273 2113.8860 2088.9464 2049.0937 2088.4552 17.55_440.3832m/z 440.3832 17.55 59.1034 40.0003 85.7724 38.1375 92.9404 26.9729 17.58_164.9928m/z 164.9928 17.58 337.8364 241.3373 313.9718 259.5146 294.5822 321.0399 C6H4N2O5 "2,4-Dinitrophenol" "2,4-dinitrophenol" 918 MEDIUM 17.64_127.0156m/z 127.0156 17.64 149.7952 126.5029 148.9294 136.4925 135.9226 152.1631 17.67_143.9877m/z 143.9877 17.67 64.2923 69.1630 76.4402 43.4929 71.0239 73.7488 17.67_339.3251m/z 339.3251 17.67 958.2722 719.3932 903.3347 834.6838 889.3557 908.8254 17.67_631.1138m/z 631.1138 17.67 96.7336 54.4412 116.6034 81.5245 107.5854 38.9496 17.71_465.3031m/z 465.3031 17.71 12517.7737 10314.3572 12486.7452 11504.3813 11690.4446 11566.3037 17.72_579.5328m/z 579.5328 17.72 1328.4568 1023.7651 1158.2141 1109.6751 1040.5190 988.7212 17.73_127.0153m/z 127.0153 17.73 163.4283 117.7766 129.1021 120.6380 129.6315 131.8654 17.74_409.4025m/z 409.4025 17.74 982.5225 795.1970 960.3322 809.6940 981.7165 912.8226 17.74_439.3769m/z 439.3769 17.74 2125.9218 1617.8570 1941.6725 1868.7455 1876.6143 1817.0062 17.75_248.9585m/z 248.9585 17.75 2752.3832 2206.4234 2674.0303 2402.8087 2494.4711 2317.7860 17.75_397.3638m/z 397.3638 17.75 606.9312 520.6050 582.2940 618.3079 508.0507 627.4826 17.82_451.4471m/z 451.4471 17.82 452.1379 373.7435 407.5624 340.8709 366.4260 435.4243 17.83_395.2453m/z 395.2453 17.83 2574.2047 2164.0655 2446.2653 2304.1210 2381.3211 2370.3862 17.83_557.3262m/z 557.3262 17.83 42.0771 38.3704 108.4818 68.9837 50.4050 99.6459 17.87_549.5240m/z 549.5240 17.87 2100.4594 1679.8385 1936.4069 1819.6415 1868.5798 2002.8536 17.89_412.8028m/z 412.8028 17.89 110.8300 86.2573 120.2773 123.8208 93.4177 59.3794 17.93_164.9949m/z 164.9949 17.93 181.8783 141.4484 165.6301 177.2227 162.5659 190.5994 C6H4N2O5 "2,4-Dinitrophenol" "2,4-dinitrophenol" 918 MEDIUM 17.95_127.0149m/z 127.0149 17.95 162.2225 135.8781 158.6876 146.9874 149.8221 131.1545 17.95_254.9673m/z 254.9673 17.95 10008.8700 8001.0162 9158.8237 8700.0980 8667.8854 8507.0613 17.96_593.5476m/z 593.5476 17.96 198.9618 184.6640 234.1624 155.3706 174.8268 168.0806 17.98_254.8461m/z 254.8461 17.98 301.5593 243.8033 319.1495 239.5081 234.4768 220.4871 17.98_353.3404m/z 353.3404 17.98 313.9458 275.9449 341.7594 238.0237 333.8511 270.4440 17.99_423.4161m/z 423.4161 17.99 1600.3576 1327.3814 1537.8875 1493.3264 1566.3411 1487.2809 18.00_128.9702m/z 128.9702 18.00 462.7930 448.8400 436.4090 376.4165 443.8993 437.8258 18.03_128.9284m/z 128.9284 18.03 108.4142 85.1471 83.4488 85.6718 101.6343 88.0709 18.03_348.8170m/z 348.8170 18.03 1528.4679 1176.7497 1377.7969 1287.5983 1335.8968 1312.1002 18.06_84.9389m/z 84.9389 18.06 241.4963 181.7456 178.1890 152.8661 187.6396 198.5422 18.07_411.3814m/z 411.3814 18.07 1057.6024 866.5177 1063.5987 925.8412 1017.2371 968.4487 18.09_467.4428m/z 467.4428 18.09 515.8003 413.7307 454.7480 493.7479 478.3994 566.3016 18.11_302.8233m/z 302.8233 18.11 5256.2022 4256.4028 4695.2619 4174.8902 4319.5901 4100.2727 18.13_563.5389m/z 563.5389 18.13 225.4941 137.8286 178.4430 160.0520 194.9708 185.2371 18.14_238.9919m/z 238.9919 18.14 42127.2430 33703.4213 39600.2253 36626.7855 37772.9174 36628.8437 18.16_453.3931m/z 453.3931 18.16 914.9368 757.4839 841.1265 806.9384 862.0693 824.2572 18.17_437.1873m/z 437.1873 18.17 358.5874 295.7567 352.1922 308.5054 355.9266 355.2086 18.17_575.0495m/z 575.0495 18.17 291.2957 278.2871 286.2818 284.1770 301.6768 258.0872 18.19_439.2709m/z 439.2709 18.19 1344.1921 1181.0033 1356.0327 1290.3683 1437.1077 1410.5040 18.26_322.7593m/z 322.7593 18.26 227.6453 197.0283 194.3151 205.2168 285.3000 81.3800 18.33_367.3564m/z 367.3564 18.33 2014.7052 1751.4518 2178.9179 1898.0453 2058.7883 1901.7051 C24H48O2 Tetracosanoic acid Lignoceric acid HMDB02003 MEDIUM 18.36_621.5791m/z 621.5791 18.36 601.1784 444.3728 499.0331 465.3521 508.6814 396.4949 18.40_197.9016m/z 197.9016 18.40 275.6169 207.8250 266.7674 252.1383 207.5257 198.3009 18.40_467.4089m/z 467.4089 18.40 276.0934 263.3155 274.2615 274.5140 282.8109 257.1649 18.40_97.0035m/z 97.0035 18.40 245.0325 193.5699 219.2294 163.3515 238.3171 189.5068 18.41_483.2972m/z 483.2972 18.41 664.0732 642.7014 714.5624 701.9163 605.6222 703.5363 18.44_127.0152m/z 127.0152 18.44 326.2759 285.2051 342.4765 293.4976 317.9147 273.9549 18.44_923.3748m/z 923.3748 18.44 294.5148 324.2145 413.2195 372.0333 439.6237 398.0157 18.44_927.3703m/z 927.3703 18.44 128.6442 191.6728 239.8659 167.1219 189.8627 182.1150 18.45_911.3497m/z 911.3497 18.45 1057.4102 1043.8888 1221.1470 1034.8780 1211.9376 1049.5244 18.45_913.3471m/z 913.3471 18.45 2636.2357 2234.6060 2723.2441 2415.9934 2653.6131 2474.1109 18.45_915.3451m/z 915.3451 18.45 5331.1390 4571.2566 5581.6510 5005.4100 5431.9943 5035.3691 18.45_925.3736m/z 925.3736 18.45 437.9227 466.2111 491.9331 517.4023 545.1011 454.2457 18.46_921.3647m/z 921.3647 18.46 364.3583 385.8748 462.4653 301.4917 417.8278 332.3817 18.47_190.9762m/z 190.9762 18.47 241.5910 174.9650 212.7914 218.1400 193.4188 187.9990 18.51_667.5085m/z 667.5085 18.51 477.8214 386.0811 446.9598 384.8944 383.5766 429.7469 18.53_244.9300m/z 244.9300 18.53 958.9052 674.1430 889.0315 844.0082 809.7900 668.5110 18.53_581.5235m/z 581.5235 18.53 558.1700 498.9490 535.7628 543.6576 533.6169 509.3780 18.54_197.9029m/z 197.9029 18.54 308.8570 245.3316 267.5278 274.7535 276.0282 268.5864 18.58_148.9511m/z 148.9511 18.58 978.8291 787.5868 903.8256 857.0291 781.9939 779.5480 18.59_190.9762m/z 190.9762 18.59 118.6080 93.4653 118.8491 108.0986 112.0696 114.5409 18.59_527.3237m/z 527.3237 18.59 274.8922 232.0182 320.6893 295.6686 302.5392 228.0584 18.59_575.0494m/z 575.0494 18.59 368.2157 290.6450 374.1359 342.9037 339.0162 310.4567 18.61_381.3715m/z 381.3715 18.61 338.0906 328.2714 370.0180 284.1248 337.6229 251.5907 18.61_591.5712m/z 591.5712 18.61 1526.3755 1280.0850 1415.4443 1449.9083 1363.1391 1369.3342 18.62_667.5128m/z 667.5128 18.62 777.3542 693.5033 826.6261 763.7423 788.2952 693.1200 18.65_473.2803m/z 473.2803 18.65 3368.7587 3931.7775 3285.8869 3114.8918 2966.2679 3098.8492 18.70_190.9761m/z 190.9761 18.70 205.3751 134.9342 186.9018 176.5162 160.7485 172.3606 18.70_197.9038m/z 197.9038 18.70 291.4976 280.6045 318.8197 280.6847 275.2726 278.0302 18.71_571.3500m/z 571.3500 18.71 107.9745 89.2962 130.5101 35.1362 159.7246 190.1241 18.72_280.8117m/z 280.8117 18.72 8752.2401 7057.0236 8603.3375 7764.5011 8040.3871 7563.5161 18.74_381.3718m/z 381.3718 18.74 685.0727 516.5491 686.4364 658.9920 724.5597 614.3464 18.82_575.0501m/z 575.0501 18.82 805.6256 617.6285 783.7423 712.4397 771.9591 648.1018 18.88_186.8550m/z 186.8550 18.88 132.5795 93.8578 163.0529 103.9885 132.7845 129.0587 18.89_250.8663m/z 250.8663 18.89 1913.4227 1433.5059 1705.4655 1649.8737 1622.7586 1532.6600 18.89_681.5276m/z 681.5276 18.89 399.6722 348.4654 473.2853 443.9998 489.8994 435.5141 18.89_97.0022m/z 97.0022 18.89 287.8369 255.8116 270.4718 280.1747 283.9160 257.3743 18.94_144.9978m/z 144.9978 18.94 568.0734 403.6084 492.6820 417.6898 532.7361 341.8232 18.96_481.4241m/z 481.4241 18.96 681.7022 581.0914 634.8978 668.8973 614.2954 598.0416 18.99_244.8794m/z 244.8794 18.99 7041.1068 5621.6223 6011.8732 5769.7451 5813.8772 5771.6816 19.01_681.5278m/z 681.5278 19.01 225.3422 242.1256 220.0187 242.4132 278.0802 249.4780 19.04_190.9763m/z 190.9763 19.04 134.5367 112.9718 148.3236 132.4209 123.9038 137.3748 19.06_332.7472m/z 332.7472 19.06 1053.4958 916.9070 973.6890 982.9009 985.9288 967.1668 19.07_395.3873m/z 395.3873 19.07 82.9418 93.8658 73.7821 63.9044 104.7562 80.8775 19.16_190.9765m/z 190.9765 19.16 322.0627 241.6262 267.8366 276.5690 257.1539 264.7003 19.21_125.0195m/z 125.0195 19.21 186.6811 132.9015 151.7463 141.2247 140.5932 114.2019 19.23_398.7851m/z 398.7851 19.23 74.6480 79.7423 191.3521 136.1736 100.8837 100.4365 19.24_395.3873m/z 395.3873 19.24 1408.8556 1129.1880 1320.2988 1291.8673 1300.0501 1342.3483 C26H52O2 Hexacosanoic acid Cerotic acid 31009 MEDIUM 19.31_419.1246m/z 419.1246 19.31 126.0729 84.3763 46.7083 137.6345 141.9470 139.7987 19.35_121.0286m/z 121.0286 19.35 318.6413 231.8732 264.2679 253.5902 215.1186 226.8392 C7H6O2 2-Hydroxybenzaldehyde 2-Hydroxybenzaldehyde 16008 MEDIUM 19.35_280.8116m/z 280.8116 19.35 1113.1418 827.8111 1005.9446 1051.7591 939.6697 1069.8922 19.38_178.8226m/z 178.8226 19.38 138.4451 107.5803 143.0690 135.6546 143.8528 136.0787 19.38_190.9765m/z 190.9765 19.38 284.2675 242.5754 291.5331 279.1011 274.3044 267.2823 19.42_609.5557m/z 609.5557 19.42 718.8312 630.5697 665.2858 612.6461 550.6917 567.4234 19.44_256.9642m/z 256.9642 19.44 215.8910 199.3237 85.8640 175.1458 103.4271 155.7976 19.47_208.9031m/z 208.9031 19.47 620.1702 505.2823 512.3025 495.5098 501.4871 501.4306 19.48_166.9229m/z 166.9229 19.48 308.8841 255.4129 306.7430 265.2500 279.9373 277.6727 19.48_339.9455m/z 339.9455 19.48 128.0678 120.1086 132.6007 139.6839 84.8958 115.6430 19.48_695.5445m/z 695.5445 19.48 785.6483 723.7532 909.2894 849.5651 830.8165 795.6248 19.49_142.8966m/z 142.8966 19.49 229.4822 155.6652 198.6297 165.9609 163.2191 185.7173 19.51_280.8111m/z 280.8111 19.51 648.0279 417.7932 461.1586 583.2285 556.0700 493.8630 19.54_201.8480m/z 201.8480 19.54 190.5682 141.2653 130.8444 144.1944 142.1060 170.7754 19.55_178.8225m/z 178.8225 19.55 144.3892 130.6611 159.7359 146.2232 151.6969 153.0189 19.64_855.2858m/z 855.2858 19.64 124.7052 46.7443 140.8150 44.7760 112.0888 131.8604 19.65_633.6244m/z 633.6244 19.65 1789.7263 1403.0156 1617.4459 1556.0398 1547.9922 1580.8138 19.65_860.2837m/z 860.2837 19.65 128.4672 87.2565 112.2218 73.1539 117.9950 98.5592 19.66_201.8473m/z 201.8473 19.66 297.8630 206.1057 257.8910 227.0701 270.5422 244.3142 19.66_857.2842m/z 857.2842 19.66 365.1840 381.2451 397.4018 307.8608 410.2274 365.8148 19.66_859.2826m/z 859.2826 19.66 347.8512 318.7227 299.9825 342.9477 359.3993 356.6498 19.66_861.2802m/z 861.2802 19.66 221.4116 232.9788 191.3517 215.4567 252.7419 240.3855 19.69_280.8113m/z 280.8113 19.69 1333.9572 990.4277 1143.3913 1212.2000 1310.2316 1240.1673 19.74_61.9890m/z 61.9890 19.74 109.8187 93.3454 86.4840 80.5988 99.0616 101.3190 19.75_571.0469m/z 571.0469 19.75 282.5201 218.1576 266.0828 259.9143 238.2667 243.7924 19.79_409.4028m/z 409.4028 19.79 196.3151 157.5585 189.7295 160.6226 192.1279 138.1637 19.81_244.8753m/z 244.8753 19.81 3756.2125 3043.3567 3284.4961 3037.5690 3111.1008 2981.8264 19.83_125.0191m/z 125.0191 19.83 247.2157 167.8497 203.7256 198.5414 190.8645 162.8125 19.87_144.9979m/z 144.9979 19.87 89.8735 41.4662 80.2011 66.4080 51.2154 73.8185 19.87_571.0470m/z 571.0470 19.87 536.2783 332.8327 434.7319 419.6960 460.3575 385.6576 19.88_256.2341m/z 256.2341 19.88 193.0579 157.0736 138.4745 165.4669 144.6012 152.4815 19.89_150.9487m/z 150.9487 19.89 402.8197 319.1940 357.7641 343.9879 349.0059 346.1952 19.89_349.2398m/z 349.2398 19.89 734.5504 605.6044 630.2210 644.0121 628.2530 592.2604 19.89_97.0021m/z 97.0021 19.89 148.6573 141.2331 157.1332 152.3248 130.1145 142.6836 19.95_201.8474m/z 201.8474 19.95 286.3576 220.4052 245.2201 227.0616 257.5386 225.9533 19.95_332.8326m/z 332.8326 19.95 1851.7636 1477.4825 1701.8125 1698.8763 1679.5899 1631.3606 19.97_364.9408m/z 364.9408 19.97 461.4916 399.9784 447.2525 413.7589 377.9192 444.7240 19.99_214.7822m/z 214.7822 19.99 251.6413 194.3437 223.2580 201.1783 211.1936 196.4151 19.99_540.9847m/z 540.9847 19.99 72.3099 259.4706 190.2277 243.2083 246.6628 226.3644 19.99_573.0519m/z 573.0519 19.99 856.9520 706.9686 798.1148 758.5019 796.8493 727.7672 2.00_194.0673m/z 194.0673 2.00 198.8696 215.0552 206.3265 248.8356 203.5401 229.3027 2.00_303.0816m/z 303.0816 2.00 2723.5756 2577.0949 2638.6800 2672.4612 2569.7288 2619.4754 C11H16N2O8 N-Acetylaspartylglutamic acid N-acetylAsp-Glu HMDB01067 MEDIUM 2.00_381.0487m/z 381.0487 2.00 6443.8386 6802.5712 6612.4685 6395.7196 6644.1614 6650.1451 2.01_157.0140m/z 157.0140 2.01 171.9738 173.0083 166.2780 183.3806 166.5769 167.6879 C6H8O6 "D-Glucurono-6,3-lactone" Glucuronolactone HMDB06355 MEDIUM 2.01_254.0768m/z 254.0768 2.01 398.8182 476.7571 418.6474 431.0221 445.2539 401.5959 2.01_307.9911m/z 307.9911 2.01 221.6294 237.2036 238.0687 223.6455 214.0554 217.0388 2.02_210.0874m/z 210.0874 2.02 281.5760 276.5275 250.6886 271.6644 264.9508 265.7810 2.02_349.9943m/z 349.9943 2.02 613.8046 530.8037 589.5874 581.4245 545.5464 518.5114 2.03_314.0437m/z 314.0437 2.03 632.7808 658.3828 618.3647 623.4168 636.4387 629.4575 2.04_183.0537m/z 183.0537 2.04 748.5223 743.0563 742.9355 699.5076 752.3002 741.5151 2.04_211.0463m/z 211.0463 2.04 583.3683 529.6879 580.6731 568.7436 576.2079 576.1862 2.04_230.0118m/z 230.0118 2.04 76.3338 94.7162 97.1496 93.6211 101.1830 83.3662 2.04_265.0918m/z 265.0918 2.04 712.9423 720.4837 695.7359 724.9374 714.5097 715.6543 2.04_298.0777m/z 298.0777 2.04 714.3250 795.0191 729.8511 706.0819 743.0686 741.6034 2.05_148.0731n 147.0654 2.05 1303.2795 1214.4027 1249.1870 1276.9551 1331.4188 1233.3795 2.05_202.1186m/z 202.1186 2.05 129.9410 124.0879 140.1478 169.1420 142.0170 148.7919 2.05_231.0381m/z 231.0381 2.05 424.9537 384.1401 410.7610 416.4206 371.2008 398.7876 2.05_335.0617m/z 335.0617 2.05 866.1551 827.8550 823.2397 798.8372 807.4322 806.6729 2.06_125.0241m/z 125.0241 2.06 2092.0175 2410.6386 2189.0967 2267.7833 2226.1202 2244.5328 C6H6O3 "1,2,4-Benzenetriol" "1,2,4-benzenetriol" MEDIUM 2.06_204.9804m/z 204.9804 2.06 8083.1622 8295.4565 8161.3885 8555.8768 7972.3837 8088.2866 2.06_273.0934m/z 273.0934 2.06 516.9241 541.9305 531.9149 542.0110 532.6289 542.0711 2.06_343.0207m/z 343.0207 2.06 1257.8909 1167.6395 1185.2372 1220.4458 1158.9928 1157.4965 2.06_372.1143m/z 372.1143 2.06 493.9825 510.0087 482.1436 459.4729 486.4613 468.3250 2.07_103.0398m/z 103.0398 2.07 321.1745 278.3132 299.3207 332.3748 296.6531 314.8587 C4H8O3 Alpha-Hydroxyisobutyric acid 2-hydroxyisobutyric acid HMDB00729 HIGH 2.07_123.0082m/z 123.0082 2.07 258.8196 292.1316 272.3873 283.1252 272.1559 280.1926 2.07_216.0330m/z 216.0330 2.07 6705.9085 6540.5842 6596.3806 6969.3625 6502.8101 6644.0305 2.07_253.9219m/z 253.9219 2.07 223.9028 152.0349 209.4576 175.4264 160.2384 159.9996 2.07_291.0385m/z 291.0385 2.07 924.1239 853.3456 891.8124 855.8563 864.1557 863.6280 2.07_317.0392m/z 317.0392 2.07 870.4563 915.1585 807.9733 749.5021 863.0701 846.3913 2.07_349.0722m/z 349.0722 2.07 814.8213 775.7660 799.0183 851.6556 757.1584 804.7632 2.08_158.9746m/z 158.9746 2.08 179.5532 124.4606 165.6869 170.9216 162.2094 159.4854 2.08_164.0569m/z 164.0569 2.08 686.8393 720.9475 668.6215 762.6890 686.3080 708.3546 C6H7N5O 6-O-Methylguanine MEDIUM 2.08_171.0237m/z 171.0237 2.08 455.5800 399.5753 408.5348 479.5798 417.1076 415.3219 2.08_202.9677m/z 202.9677 2.08 455.8247 369.1185 432.5887 474.7239 396.9339 427.4388 2.09_165.0166m/z 165.0166 2.09 176.7517 203.3326 174.1253 190.9516 197.6566 176.1654 2.09_184.9719m/z 184.9719 2.09 281.8252 181.4771 232.3100 231.1431 214.1537 212.7137 2.09_296.9671m/z 296.9671 2.09 259.0273 226.0748 242.6523 198.6856 238.4286 213.9195 2.09_308.0847m/z 308.0847 2.09 1761.9944 1715.9957 1792.5652 1752.2668 1730.6519 1741.6610 2.10_140.0456m/z 140.0456 2.10 203.2923 175.7100 181.7370 214.6159 198.1483 200.5480 2.10_145.0417m/z 145.0417 2.10 235.8583 260.8576 253.7258 236.7628 257.0195 235.1880 2.10_154.0614m/z 154.0614 2.10 698.8177 674.4317 678.9930 733.3226 699.6197 691.7676 2.10_232.0281m/z 232.0281 2.10 8959.7672 8532.8349 8698.0612 8925.7592 8675.4502 8712.2516 2.10_440.1910m/z 440.1910 2.10 259.2549 302.4978 274.9642 256.3176 275.2434 299.0620 2.11_146.0242m/z 146.0242 2.11 601.9957 633.6329 619.9589 611.8396 606.4858 586.5931 2.11_152.0709m/z 152.0709 2.11 930.2050 915.6094 890.7817 910.6450 840.7963 866.1639 C8H11NO2 Dopamine Dopamine HMDB00073 HIGH 2.11_174.0763m/z 174.0763 2.11 883.9697 903.4384 856.2457 896.3730 888.8586 876.3481 2.11_225.0624m/z 225.0624 2.11 9103.8940 8028.7348 8852.2222 9151.6443 9025.9011 8837.5417 C8H12N4O5 Azacitidine Azacitidine 2038 MEDIUM 2.11_236.0588m/z 236.0588 2.11 584.2677 598.2439 598.6356 584.5302 591.6267 598.6069 2.11_286.1030m/z 286.1030 2.11 4654.0265 4810.2900 4682.5057 4874.8540 4706.2585 4636.6884 2.11_312.9832m/z 312.9832 2.11 282.5695 232.7844 241.9990 264.5524 220.0173 277.9931 2.12_127.0505m/z 127.0505 2.12 116.0092 101.1777 108.8271 123.5079 109.0093 113.6965 C5H10N2O3 Alanylglycine HMDB06899 HIGH 2.12_156.0656m/z 156.0656 2.12 259.5390 290.9866 273.0374 262.8285 277.0486 283.3101 C7H11NO3 Paramethadione Paramethadione 250989 MEDIUM 2.13_152.0348m/z 152.0348 2.13 154.8640 180.6509 203.1242 177.5259 184.0376 185.2843 2.13_197.0671m/z 197.0671 2.13 16010.7456 14477.7396 15268.2466 14886.3787 15071.8086 14986.2793 C7H10N4O3 Cymoxanil MEDIUM 2.13_202.0173m/z 202.0173 2.13 1798.3628 1693.6027 1735.6746 1747.5015 1682.4637 1708.0234 2.13_242.0615m/z 242.0615 2.13 103.2711 149.7995 95.1542 131.4206 115.6907 125.4505 2.14_250.0376m/z 250.0376 2.14 586.1974 612.8631 586.3053 607.7105 587.2908 552.1561 2.15_248.9049m/z 248.9049 2.15 474.6001 318.6501 386.3058 333.0704 368.9570 357.1498 2.15_258.0838n 257.0771 2.15 5641.9732 5793.8958 5629.1833 5072.3586 5608.6615 5395.8678 2.16_159.0295m/z 159.0295 2.16 152.6970 120.6812 146.9674 142.8311 139.2956 139.9031 C6H10O6 Gluconolactone Gluconolactone HMDB00150 HIGH 2.17_170.0448m/z 170.0448 2.17 320.5247 304.2435 295.8288 289.5243 315.9947 276.4733 2.17_173.0098m/z 173.0098 2.17 234.3195 220.9787 224.3081 230.7859 209.2977 224.2228 C6H8O7 Citric acid Citric acid HMDB00094 MEDIUM 2.17_279.0712m/z 279.0712 2.17 10228.8853 11300.7126 10520.0002 10718.2196 10789.4737 10744.0002 2.17_301.0538m/z 301.0538 2.17 3158.7540 3166.0155 3184.0216 3264.9821 3190.4414 3172.4994 2.18_181.0358m/z 181.0358 2.18 2130.7995 2250.5633 2195.1584 2225.3692 2126.7141 2239.3019 C6H6N4O3 1-Methyluric acid 1-Methyluric acid HMDB03099 HIGH 2.18_187.0470n 168.0291 2.18 1011.4876 1080.3432 1052.6784 1082.5273 1046.9223 1079.9927 2.18_226.0335m/z 226.0335 2.18 266.5863 208.4026 221.1812 262.8279 224.8692 233.1795 2.18_421.0452m/z 421.0452 2.18 2883.3382 2828.0923 2756.0781 2775.8274 2750.6430 2719.8866 2.18_427.0793m/z 427.0793 2.18 2980.3729 2875.8055 2917.9989 3054.5639 2902.3107 2831.3165 2.19_133.0502m/z 133.0502 2.19 1003.7683 976.5884 968.9988 962.6135 985.4768 1009.2358 C5H10O4 Deoxyribose Deoxyribose HMDB03224 HIGH 2.19_232.9968m/z 232.9968 2.19 1233.6592 1035.6333 1186.5977 1156.5435 1147.2766 1102.9870 2.19_272.0800m/z 272.0800 2.19 292.9284 271.7820 295.7831 285.6922 283.4050 308.7130 2.19_291.0382m/z 291.0382 2.19 1388.7009 1253.5788 1366.8265 1332.2870 1296.7492 1260.2958 2.20_103.0397m/z 103.0397 2.20 701.3838 610.5263 656.8755 685.7639 614.2051 669.5915 C4H8O3 Alpha-Hydroxyisobutyric acid 2-hydroxyisobutyric acid HMDB00729 HIGH 2.20_178.0352m/z 178.0352 2.20 372.8867 384.2528 401.4856 337.7875 386.4691 402.5214 2.20_228.0500m/z 228.0500 2.20 469.1287 463.1449 450.2399 477.5086 456.8548 453.3045 2.20_298.0587m/z 298.0587 2.20 563.6029 589.1862 590.2746 564.6939 582.4785 529.2225 2.20_349.0684m/z 349.0684 2.20 1101.6885 1037.5192 1089.5011 1110.8828 1053.1295 1051.9694 2.22_287.0677m/z 287.0677 2.22 1168.5587 1143.1190 1181.2036 1205.7101 1170.6545 1118.6680 2.22_560.0693m/z 560.0693 2.22 2608.7361 2871.4113 2677.6573 2905.3079 2819.9727 2839.6390 2.23_101.0242m/z 101.0242 2.23 368.3679 405.7025 360.0270 381.0899 386.9461 383.5708 2.23_121.0284m/z 121.0284 2.23 90.6271 91.7865 82.3933 80.3482 79.4244 73.8496 2.23_149.0594m/z 149.0594 2.23 567.0742 589.6278 599.5841 594.8652 597.8279 610.8991 2.23_162.0523n 161.0451 2.23 7726.3671 8394.3610 7984.9169 7772.5008 8045.9259 7914.2373 C6H10O5 Levoglucosan Glucosan HMDB00640 HIGH 2.23_178.0862m/z 178.0862 2.23 274.6528 303.0707 301.1115 287.9035 286.6404 298.5281 C10H13NO2 Xylylcarb 35048 HIGH 2.23_295.0331m/z 295.0331 2.23 1034.3885 1070.6357 1070.4060 1033.1193 1041.5627 1019.8300 2.23_359.0977m/z 359.0977 2.23 13818.4519 14766.7808 14230.9497 14019.9273 14337.1757 14172.4571 2.23_361.0456m/z 361.0456 2.23 484.6425 463.7470 455.8853 459.2503 462.6879 472.2199 2.23_719.2003m/z 719.2003 2.23 467.8675 614.5387 529.6985 564.9893 581.4605 554.9754 2.23_99.0449m/z 99.0449 2.23 971.4252 1072.2558 1019.1686 1003.2350 997.8099 1013.4079 C5H10O3 2-Hydroxy-2-methylbutyric acid 2-hydroxy-2-methyl-butyric acid HMDB01987 HIGH 2.24_172.1084m/z 172.1084 2.24 108.3451 100.6248 104.8387 118.2674 119.7980 108.7111 2.24_236.0776m/z 236.0776 2.24 719.1465 768.6741 709.7006 689.8513 727.9140 714.3946 C9H11N5O3 Biopterin Biopterin HMDB00468 HIGH 2.24_497.1001m/z 497.1001 2.24 1836.2059 1827.6640 1780.5727 1827.0757 1687.9807 1752.1484 2.24_596.1769m/z 596.1769 2.24 143.8936 223.5188 198.3360 175.0325 183.5615 213.5245 2.25_147.0307m/z 147.0307 2.25 97.2050 123.7417 103.3955 123.4922 118.4033 86.6224 C6H6N4O2 7-Methylxanthine 7-Methylxanthine HMDB01991 HIGH 2.25_418.1090m/z 418.1090 2.25 8890.2547 9079.4514 9102.1329 8929.3600 8801.7120 8896.8971 2.25_837.2361m/z 837.2361 2.25 148.6283 254.3875 180.4782 237.1665 181.9022 122.2131 2.26_136.0399m/z 136.0399 2.26 371.4101 353.8711 365.0106 346.8646 366.6022 375.7167 C7H7NO2 2-Aminobenzoic acid 2-Aminobenzoic acid 30754 HIGH 2.26_156.0655m/z 156.0655 2.26 103.2218 93.7171 83.0036 107.5391 97.1997 95.5530 2.26_215.9964m/z 215.9964 2.26 2294.4125 2057.7297 2231.6546 2061.8222 2179.5855 2147.7420 2.26_219.0739n 218.0660 2.26 3040.3864 3192.3935 3109.9444 3083.7355 3065.3324 3047.7450 C8H13NO6 O-Succinyl-L-homoserine O-succinylhomoserine HIGH 2.26_356.1449m/z 356.1449 2.26 1438.7722 1563.4804 1471.0203 1509.5174 1446.1044 1391.7074 C19H22FN3O4 Gatifloxacin Gatifloxacin 5280 MEDIUM 2.28_191.0783n 172.0605 2.28 670.3999 689.7295 708.1275 699.9808 698.2253 715.4002 2.30_197.0671m/z 197.0671 2.30 13874.4231 12284.3011 13688.7719 14292.2698 13459.6418 13579.8267 C7H10N4O3 Cymoxanil MEDIUM 2.30_289.0545m/z 289.0545 2.30 2551.6006 2539.2382 2542.2174 2630.5523 2535.9898 2502.2048 2.30_383.1181m/z 383.1181 2.30 4269.1507 4792.8580 4546.2775 4643.3717 4572.9967 4532.2478 C14H20N6O5S S-Adenosylhomocysteine S-Adenosylhomocysteine 16680 HIGH 2.31_155.0334m/z 155.0334 2.31 226.9179 247.7059 249.7419 267.1363 257.2406 283.6431 2.31_245.1133m/z 245.1133 2.31 608.1007 690.2092 727.7874 783.9303 729.9404 719.7007 2.32_140.0132m/z 140.0132 2.32 140.7980 119.1522 116.3402 124.0783 123.4167 138.4739 2.32_173.0082m/z 173.0082 2.32 154.2657 169.3436 181.3322 167.7943 166.5252 165.6180 C6H8O7 Citric acid Citric acid HMDB00094 HIGH 2.32_234.9910m/z 234.9910 2.32 2227.2486 2104.7212 2292.7683 2110.9486 2205.6175 2166.5946 2.32_235.0715m/z 235.0715 2.32 228.0363 265.8580 246.1855 237.3956 271.7657 238.4363 2.32_282.0832m/z 282.0832 2.32 598.3695 700.3983 680.3295 637.7931 617.7506 637.8320 C10H13N5O5 8-Hydroxy-deoxyguanosine 8-Hydroxy-deoxyguanosine HMDB03333 MEDIUM 2.32_641.2025m/z 641.2025 2.32 1890.6817 2235.6165 2028.4835 2128.7081 2120.3583 2101.2466 2.33_122.0604m/z 122.0604 2.33 282.9414 299.6006 307.1913 323.2015 330.2111 327.7700 2.33_202.0173m/z 202.0173 2.33 2766.9574 2670.1606 2953.0220 2827.8260 2870.3094 2844.8209 2.33_249.0062m/z 249.0062 2.33 589.3307 600.0208 617.3128 576.0178 597.5662 597.0449 2.33_663.1807m/z 663.1807 2.33 239.2265 317.8498 298.0006 331.3610 317.8740 285.6359 2.34_145.9301m/z 145.9301 2.34 337.6500 241.1243 293.5896 257.6677 262.1209 263.3006 2.34_196.0101m/z 196.0101 2.34 1285.9318 1198.8434 1355.2220 1307.3095 1329.6215 1315.3112 2.34_317.0503m/z 317.0503 2.34 2165.7173 2218.0560 2175.9018 2150.9670 2213.0287 2248.1987 2.34_399.1495m/z 399.1495 2.34 2068.3490 2140.0123 1949.9012 1991.1861 2061.2541 2081.3581 2.35_143.0345m/z 143.0345 2.35 762.1221 814.2333 776.0571 768.9962 795.5686 798.7769 C6H10O5 Levoglucosan Glucosan HMDB00640 MEDIUM 2.35_163.0266m/z 163.0266 2.35 594.3163 630.2476 601.5951 569.2988 625.6458 560.3355 2.35_173.0452m/z 173.0452 2.35 689.6640 731.5388 740.8972 775.5172 739.2746 734.9667 2.35_256.0927m/z 256.0927 2.35 893.5723 918.8443 898.1321 965.5460 904.6651 959.4193 2.35_272.9936m/z 272.9936 2.35 213.4977 169.1267 196.9221 248.9621 208.3914 206.4640 2.35_280.0278m/z 280.0278 2.35 12886.5634 13561.5809 13496.0225 13210.9348 13403.0958 13252.2801 2.35_399.9801m/z 399.9801 2.35 90.1224 119.3234 78.0591 92.3191 88.7149 88.4921 2.35_406.1809m/z 406.1809 2.35 270.5368 348.5865 306.0041 312.4991 381.1600 340.2026 2.36_221.9992m/z 221.9992 2.36 645.9385 643.9044 674.9191 675.7289 660.1738 673.7514 2.36_237.0083m/z 237.0083 2.36 1674.4859 1696.5469 1877.6627 1709.3699 1715.4900 1648.3234 2.36_253.0791m/z 253.0791 2.36 597.5029 560.5440 573.7480 580.6263 566.4711 599.0455 2.36_298.1395m/z 298.1395 2.36 181.4484 193.9770 199.5911 231.7567 189.3599 180.9530 2.36_334.1151m/z 334.1151 2.36 311.1638 306.0996 343.9808 368.0070 342.0389 321.0556 2.37_233.0106m/z 233.0106 2.37 629.6127 594.7438 627.6984 646.0735 622.4902 623.4589 2.38_140.0352m/z 140.0352 2.38 169.6204 160.1101 180.1301 183.3646 172.5540 156.5697 C6H7NO3 Butenolide 4-Hydroxy-2-butenoic acid gamma-lactone MEDIUM 2.38_169.0136m/z 169.0136 2.38 842.9955 958.9137 874.3337 858.9718 903.9188 891.0869 2.38_248.9032m/z 248.9032 2.38 732.6021 476.2620 670.0480 590.4365 577.4413 549.2638 2.38_857.3217m/z 857.3217 2.38 1121.3692 1391.8449 1238.6918 1270.2787 1306.9405 1362.2020 2.39_308.0782m/z 308.0782 2.39 644.2996 644.6590 687.2709 645.5247 677.6942 686.2722 2.40_230.0500m/z 230.0500 2.40 4269.9380 3836.3302 4201.3764 4256.3613 4090.3269 4165.3092 2.40_753.2646m/z 753.2646 2.40 795.3626 947.8031 872.9191 856.8836 912.5926 863.4549 2.41_151.0425m/z 151.0425 2.41 174.4632 160.5332 132.2735 165.9236 169.6280 175.7653 2.41_183.0294m/z 183.0294 2.41 133.1686 136.3425 114.8276 130.5968 138.4781 139.1067 C8H8O5 "3,4-Dihydroxymandelic acid" "3,4-Dihydroxymandelic acid" HMDB01866 MEDIUM 2.41_265.0927m/z 265.0927 2.41 455.8880 486.3068 456.9964 465.4986 479.0550 474.9143 2.41_280.0850m/z 280.0850 2.41 531.2371 621.3296 517.9943 583.2498 538.8725 564.5202 2.41_287.0641m/z 287.0641 2.41 1142.1933 1034.2918 1085.2902 1137.4807 1076.1344 1048.7635 2.41_339.0386m/z 339.0386 2.41 1592.5527 1550.9987 1572.1691 1522.4796 1586.2299 1471.3310 2.41_349.0341m/z 349.0341 2.41 1334.3693 1205.1087 1297.2402 1279.2115 1240.2748 1242.3569 2.41_599.2597m/z 599.2597 2.41 279.9166 380.6885 311.9687 348.4707 376.1267 388.9947 2.41_622.1722m/z 622.1722 2.41 2171.6178 2456.7200 2338.7170 2261.8148 2348.8330 2398.4119 2.41_707.2569m/z 707.2569 2.41 190.7858 245.8451 228.2697 215.0250 228.2685 246.7817 2.41_918.2634m/z 918.2634 2.41 110.9456 202.1111 168.8757 150.9769 189.0343 186.5945 2.42_131.0345m/z 131.0345 2.42 430.1834 402.0024 436.1673 422.0025 425.7147 399.3396 C5H8O4 Glutaric acid Glutaric acid HMDB00661 HIGH 2.42_154.0151m/z 154.0151 2.42 72.6483 62.2441 61.8735 67.8771 71.9415 78.9263 2.42_157.0762m/z 157.0762 2.42 1354.2702 1300.9561 1324.2425 1384.2065 1332.0325 1377.2943 C10H12N2O Cotinine Cotinine HMDB01046 486-56-6 HIGH 2.42_220.0835n 219.0766 2.42 4118.8539 4010.6009 4100.0401 4113.4263 4059.7967 4190.7402 C11H12N2O3 5-Hydroxy-L-tryptophan 5-Hydroxy-L-tryptophan HMDB00472 HIGH 2.42_275.0696m/z 275.0696 2.42 1079.0424 1154.8318 1108.6511 1170.3050 1152.9845 1110.1704 2.42_343.0605m/z 343.0605 2.42 738.4743 695.4717 709.8699 749.5008 730.9663 723.2046 2.42_372.1027m/z 372.1027 2.42 534.2870 543.7967 565.5741 595.1529 580.2450 536.3069 2.42_517.1263m/z 517.1263 2.42 592.6310 656.4376 643.8818 652.3933 645.3784 630.2188 2.43_145.0497m/z 145.0497 2.43 389.7424 417.6222 406.2219 424.0289 392.2793 443.8772 C6H10O4 Methylglutaric acid Methylglutaric acid HMDB00752 HIGH 2.43_148.0732n 147.0655 2.43 2516.9056 2381.3009 2422.6075 2421.7586 2448.9337 2538.2139 2.43_217.0270m/z 217.0270 2.43 743.2596 705.0443 704.9873 770.5645 732.8438 684.9066 2.43_227.9966m/z 227.9966 2.43 1029.0887 1079.7017 1042.7780 1062.7575 1051.5300 1088.7370 2.43_236.1396m/z 236.1396 2.43 172.8083 182.6789 164.4953 178.1691 166.8059 186.9447 2.43_245.0888n 244.0706 2.43 1893.0391 1879.6758 1932.9953 1998.6827 1928.2160 2017.9462 2.43_269.0640m/z 269.0640 2.43 167.2794 145.6657 147.7254 170.6304 175.7482 159.7721 2.43_293.1464n 274.1286 2.43 545.2810 566.8893 565.6311 582.0939 596.9967 601.2233 2.43_389.1279m/z 389.1279 2.43 431.1591 453.5220 409.4485 443.7561 427.3456 480.4925 2.43_615.2251m/z 615.2251 2.43 742.8595 827.8672 773.4458 798.6962 782.2314 735.5392 2.44_159.0653m/z 159.0653 2.44 473.6737 435.7010 455.7148 444.8897 431.7437 463.1951 2.45_125.0243m/z 125.0243 2.45 3472.3111 3701.2871 3574.2929 3569.2414 3589.0849 3564.2897 C6H6O3 "1,2,4-Benzenetriol" "1,2,4-benzenetriol" HIGH 2.45_204.9806m/z 204.9806 2.45 24150.3066 24172.9350 24182.1053 24237.4319 24454.2402 24997.6896 2.45_250.0737m/z 250.0737 2.45 1379.3886 1445.3236 1442.6709 1411.2793 1398.2705 1435.4694 2.45_267.0297m/z 267.0297 2.45 785.3495 737.9034 770.2145 725.4398 735.4191 743.6875 2.45_307.9896m/z 307.9896 2.45 630.5001 647.8673 676.3859 672.8422 675.2593 664.9686 2.45_686.0974m/z 686.0974 2.45 299.2827 433.4503 411.3034 405.6982 384.6680 419.1769 2.45_828.1552m/z 828.1552 2.45 294.0116 346.3764 330.9779 343.7171 339.7803 327.0961 2.46_127.0337m/z 127.0337 2.46 147.9590 155.4032 149.3612 158.1766 145.8011 164.5203 2.46_242.0453m/z 242.0453 2.46 743.8600 670.3676 753.7620 696.2587 689.2640 706.1045 2.46_400.1629m/z 400.1629 2.46 319.4460 347.1947 280.9686 291.1199 305.0524 284.6212 2.46_778.2142m/z 778.2142 2.46 185.8359 258.9165 194.2047 179.9937 194.8687 220.6255 2.47_329.0495m/z 329.0495 2.47 1494.1422 1482.2182 1434.8028 1507.8784 1459.0418 1540.2126 2.47_715.2378m/z 715.2378 2.47 539.3507 754.7187 636.2686 685.3379 670.7230 682.5954 2.48_161.9859m/z 161.9859 2.48 31393.4681 29544.7243 31108.6534 30731.0892 30653.7562 30911.0163 2.48_291.9439m/z 291.9439 2.48 558.0836 420.3855 479.9877 480.0409 486.3790 486.9099 2.48_346.9617m/z 346.9617 2.48 1043.5416 858.3281 986.6956 983.8750 979.0756 1007.3715 2.48_610.0600m/z 610.0600 2.48 971.9263 1161.7847 1018.6591 1057.7361 1037.6640 1100.4385 2.48_82.0301m/z 82.0301 2.48 4328.7859 4118.4501 4318.4245 4370.6146 4264.2715 4316.1233 2.50_313.9960m/z 313.9960 2.50 221.5399 205.9599 239.0664 244.8314 223.2433 230.6595 2.51_129.0186m/z 129.0186 2.51 501.8894 569.0496 546.2266 524.7748 564.0440 519.6209 C5H6O4 Mesaconic acid HMDB00749 HIGH 2.51_139.0394m/z 139.0394 2.51 677.8111 715.1668 697.5170 691.5917 678.2988 662.3189 2.51_218.9968m/z 218.9968 2.51 41133.0147 43048.7968 42612.8123 42003.3806 43242.8017 43094.9679 2.51_272.0131m/z 272.0131 2.51 1076.9485 902.1777 1029.2992 967.9261 931.8462 979.6903 2.51_287.0058m/z 287.0058 2.51 676.4230 721.6178 704.3991 739.1007 674.2582 691.4128 2.51_348.9564m/z 348.9564 2.51 454.4116 359.4280 459.8991 409.0963 394.4391 423.7913 2.51_403.9726m/z 403.9726 2.51 1377.3056 1286.0731 1367.2409 1386.3138 1370.5161 1350.3243 2.51_460.9823m/z 460.9823 2.51 773.7412 780.5694 741.2934 792.0722 787.5605 835.4421 2.51_79.9580m/z 79.9580 2.51 173.9178 155.8739 177.4136 167.5143 144.6851 172.8272 2.51_80.9654m/z 80.9654 2.51 303.2376 308.5051 322.9844 322.7507 305.0846 324.4077 2.52_123.0081m/z 123.0081 2.52 165.2977 163.9765 162.5800 176.0105 165.5074 188.3812 C6H6O4 trans-trans-Muconic acid HMDB02349 HIGH 2.52_124.0161m/z 124.0161 2.52 431.6366 452.7456 450.3316 454.5418 474.2639 446.9326 C2H8NO3P Ciliatine Ciliatine HMDB11747 MEDIUM 2.52_142.0503m/z 142.0503 2.52 646.4071 640.4244 643.1261 672.4285 660.4970 662.2436 C6H11NO4 Aminoadipic acid Aminoadipic acid HMDB00510 HIGH 2.52_155.0349m/z 155.0349 2.52 306.9470 302.4503 268.5362 285.2650 260.7085 311.2118 2.52_184.0607m/z 184.0607 2.52 749.6262 803.1872 817.7225 789.7899 759.8265 778.3770 2.52_238.0740m/z 238.0740 2.52 111.5718 144.0822 130.7424 128.1335 135.2947 133.9261 2.52_257.0770m/z 257.0770 2.52 1879.0785 1827.3699 1880.3469 1841.6966 1882.7197 1790.9677 C22H12 Benzo[ghi]perylene MEDIUM 2.52_85.0301m/z 85.0301 2.52 218.6037 213.9700 225.3601 238.4340 223.2298 213.9129 C4H8O3 Alpha-Hydroxyisobutyric acid 2-hydroxyisobutyric acid HMDB00729 MEDIUM 2.53_170.0448m/z 170.0448 2.53 95.1242 84.3982 95.8929 105.9876 102.4833 101.8750 C7H11NO5 N-Acetylglutamic acid N-acetylglutamic acid HMDB01138 MEDIUM 2.54_100.0767m/z 100.0767 2.54 295.8854 276.0772 282.6092 301.6578 278.7722 265.2750 2.54_102.0562m/z 102.0562 2.54 594.9657 603.7852 610.8783 622.2733 595.2429 594.4390 C4H9NO2 3-Aminoisobutanoic acid 3-amino-isobutanoic acid HMDB03911 MEDIUM 2.54_145.0732n 144.0662 2.54 4406.9990 4229.7589 4313.9723 4469.8263 4357.2692 4279.9979 2.54_289.0549m/z 289.0549 2.54 2732.4243 2744.2544 2763.6883 2702.4672 2682.3752 2731.2330 2.54_323.0385m/z 323.0385 2.54 476.8497 427.6859 442.6695 424.6054 446.8068 444.4466 2.54_372.0670m/z 372.0670 2.54 1185.3334 1077.2740 1134.3562 1206.3068 1175.1089 1155.3576 2.54_383.1086m/z 383.1086 2.54 2185.4896 2338.6010 2208.7370 2333.6938 2241.9282 2242.1916 2.55_137.0351m/z 137.0351 2.55 658.5866 627.5157 637.2979 627.1699 630.1009 620.0360 C6H6N2O2 Nicotinamide N-oxide Nicotinamide N-oxide HMDB02730 MEDIUM 2.55_212.0529m/z 212.0529 2.55 1051.8832 1033.9017 1031.3388 1076.6006 1050.3449 1054.5359 2.55_269.0771m/z 269.0771 2.55 1530.5069 1591.8334 1546.8546 1636.4799 1653.1824 1599.5509 2.55_432.0669m/z 432.0669 2.55 1179.9352 1138.5903 1158.0447 1166.9845 1129.1529 1133.9140 2.55_778.2236m/z 778.2236 2.55 152.1593 187.8066 188.4405 183.3902 194.0500 202.0658 2.56_109.0291m/z 109.0291 2.56 360.5084 359.2214 349.0590 339.6851 356.2207 346.6266 2.56_188.9856m/z 188.9856 2.56 2907.0950 2960.6831 2968.3199 2950.3329 3052.3013 3009.2064 2.56_216.0330m/z 216.0330 2.56 1156.9252 1115.8507 1122.5758 1071.6181 1156.4398 1126.9466 2.57_149.0461m/z 149.0461 2.57 1806.7563 1732.2728 1745.7503 1842.9399 1846.4607 1814.8889 2.57_171.0644m/z 171.0644 2.57 285.5507 283.5061 278.0419 260.1663 293.8295 269.6573 2.57_205.0341m/z 205.0341 2.57 3826.9487 4616.0153 4231.0789 4147.3065 4208.2489 4204.9508 2.57_243.0963m/z 243.0963 2.57 519.5634 520.8027 500.4753 488.7357 486.6413 512.0530 2.57_361.0707m/z 361.0707 2.57 1093.0213 1052.2825 1072.7759 1100.6485 1051.6208 1096.5982 2.57_997.3375m/z 997.3375 2.57 839.2387 988.5763 826.7337 966.9134 878.3030 920.9937 2.58_147.0654m/z 147.0654 2.58 530.9024 596.1150 576.3885 612.6463 587.0687 567.0818 2.58_202.0713m/z 202.0713 2.58 202.4584 220.1499 230.7913 206.0628 223.3007 213.1503 2.58_260.0761m/z 260.0761 2.58 500.6848 546.4040 537.6385 506.2506 520.8966 566.9671 2.58_370.1096m/z 370.1096 2.58 437.2712 483.9020 468.3466 485.6791 485.5142 475.7519 2.58_958.9963m/z 958.9963 2.58 209.7449 264.8608 183.1364 151.8030 192.7043 247.3191 2.60_140.0474n 139.0398 2.60 730.2601 776.2092 751.1011 721.6050 768.3865 782.9485 2.60_163.0603m/z 163.0603 2.60 737.2853 782.1166 750.8540 802.6813 816.7784 772.3636 2.60_208.0605m/z 208.0605 2.60 649.9119 745.0742 679.7271 721.9638 737.4583 753.4352 2.60_210.0869m/z 210.0869 2.60 258.3445 248.9322 248.1325 256.1872 270.7216 250.3172 2.60_252.0526m/z 252.0526 2.60 838.8550 855.0098 799.6703 834.3523 820.9987 826.3487 2.60_327.1279m/z 327.1279 2.60 710.6150 774.5552 706.9285 725.5362 709.9180 734.1654 2.61_134.0467m/z 134.0467 2.61 324.9312 338.1327 329.6651 367.5078 351.7675 340.7153 C5H5N5 Adenine Adenine 16708 MEDIUM 2.61_173.0079m/z 173.0079 2.61 170.9899 180.4096 190.1974 192.7296 177.7820 174.9702 2.62_318.0976n 317.0980 2.62 2435.9454 2834.9076 2631.4771 2619.7570 2691.6202 2635.8834 2.63_157.0498m/z 157.0498 2.63 199.8188 194.8090 211.0298 217.4282 193.4744 208.7794 C7H10O4 Succinylacetone Succinylacetone MEDIUM 2.63_199.0035m/z 199.0035 2.63 609.4586 500.2137 569.0947 547.1847 533.5413 523.9195 2.63_230.0139m/z 230.0139 2.63 400.4258 414.7248 419.3658 407.5194 411.0770 411.3463 2.64_127.0400m/z 127.0400 2.64 356.9627 371.4219 347.7594 366.8850 371.6750 352.8669 2.64_145.9303m/z 145.9303 2.64 223.2206 168.5323 186.2854 183.5991 170.3530 168.2903 2.64_154.0257m/z 154.0257 2.64 212.9397 263.3913 220.9736 237.2529 254.8598 244.5922 2.64_173.0433m/z 173.0433 2.64 208.0126 235.9178 160.0215 229.6517 205.2999 209.8780 2.64_248.9032m/z 248.9032 2.64 407.8896 265.2873 334.5912 305.3728 291.2701 301.3071 2.64_373.1093m/z 373.1093 2.64 362.7551 443.2473 383.7862 421.1929 415.5337 424.2311 2.65_145.0505m/z 145.0505 2.65 500.7549 522.2090 552.1128 568.0378 535.9616 556.4378 C6H10O4 Methylglutaric acid Methylglutaric acid HMDB00752 MEDIUM 2.65_187.0083m/z 187.0083 2.65 1169.4955 1205.2375 1226.0911 1100.3891 1206.4682 1214.7772 2.66_156.9966m/z 156.9966 2.66 1105.5025 1198.6824 1145.7544 1252.8800 1189.7673 1177.6374 2.66_165.0407m/z 165.0407 2.66 206.0190 265.5228 191.7865 250.6070 242.5238 232.2220 2.66_200.0920m/z 200.0920 2.66 270.9377 314.3881 259.6132 298.5078 313.2123 296.6641 2.66_316.0390m/z 316.0390 2.66 566.0467 602.2010 567.3078 613.1112 611.2162 609.8017 2.66_633.0861m/z 633.0861 2.66 1607.4807 1848.1891 1571.5742 1704.0184 1725.4125 1728.3108 2.66_648.7131m/z 648.7131 2.66 66.0048 171.9637 137.5262 140.3537 102.3286 134.7090 2.66_655.0789m/z 655.0789 2.66 1472.0824 1534.0377 1484.0798 1524.0877 1460.4512 1500.1033 2.66_871.3298m/z 871.3298 2.66 1195.1737 1461.9166 1284.1704 1377.2044 1365.9041 1370.1633 2.66_893.3113m/z 893.3113 2.66 235.4297 318.2593 269.9161 253.7503 276.4617 292.8066 2.67_159.0654m/z 159.0654 2.67 688.5996 738.8328 717.8841 767.2483 767.0896 733.4609 2.67_292.0453m/z 292.0453 2.67 601.2414 620.1299 585.0121 620.6889 624.2610 576.1598 2.67_573.7007m/z 573.7007 2.67 128.2469 188.9051 141.0024 172.8454 165.2063 169.3532 2.68_262.0705m/z 262.0705 2.68 407.2182 417.7668 401.3641 427.1521 421.2581 414.5049 2.68_435.0607m/z 435.0607 2.68 349.3022 361.2523 333.1840 335.7685 308.0275 338.6071 2.68_574.1976m/z 574.1976 2.68 120.8766 171.7557 147.7414 155.8499 153.8565 159.8912 2.69_108.0452m/z 108.0452 2.69 983.7255 1011.6094 999.8282 1003.5711 1010.2007 1012.0193 C6H7NO 4-Aminophenol 4-Aminophenol HMDB01169 HIGH 2.69_122.0250m/z 122.0250 2.69 281.6634 316.0918 269.1436 268.9461 263.1014 263.4528 2.69_139.0631n 138.0554 2.69 10876.8062 10957.3467 10998.3465 11147.1103 11469.8844 11308.2277 2.69_141.0187m/z 141.0187 2.69 514.3923 530.9934 531.2145 581.8368 556.7742 560.9933 C6H8O5 Oxoadipic acid Oxoadipic acid 15753 HIGH 2.69_143.0346m/z 143.0346 2.69 545.7364 606.1978 531.9992 558.5456 555.2520 533.6004 C6H10O5 Levoglucosan Glucosan HMDB00640 MEDIUM 2.69_171.0650m/z 171.0650 2.69 636.9227 590.0078 572.0695 670.4162 608.8636 598.7084 2.69_182.0459m/z 182.0459 2.69 17238.2769 17861.9437 17277.3122 14886.4692 17447.1284 17012.4112 2.69_220.9756m/z 220.9756 2.69 4816.3052 5126.0469 4934.5681 5101.0043 5090.7620 4995.8981 2.69_319.0668m/z 319.0668 2.69 47724.6986 51135.8914 49141.4320 50170.7391 50837.6911 50362.6246 2.69_563.0374m/z 563.0374 2.69 661.5225 718.4120 703.0871 656.3807 682.8597 697.9212 2.69_580.7085m/z 580.7085 2.69 292.1672 338.8924 332.9424 397.9519 337.7707 373.0644 2.69_639.1419m/z 639.1419 2.69 2603.7324 3074.9853 2767.0899 2946.5185 2924.8376 2936.1950 2.69_661.1227m/z 661.1227 2.69 2887.7405 3182.1961 2957.9238 3080.7512 3112.1955 3180.7589 2.69_692.0820m/z 692.0820 2.69 2034.2129 2103.5143 2057.5037 2124.8947 2111.0752 2069.8490 2.69_729.1078m/z 729.1078 2.69 1013.6163 1107.5146 1094.7619 1092.7990 1074.3432 1056.3678 2.69_860.1376m/z 860.1376 2.69 368.5011 389.1823 408.7369 416.2792 426.6796 399.7868 2.69_876.1744m/z 876.1744 2.69 424.6700 425.2006 443.0710 403.0112 469.1590 476.9574 2.70_135.0312m/z 135.0312 2.70 641.8713 613.9092 633.2772 651.2641 615.4188 604.4904 2.70_250.0572m/z 250.0572 2.70 596.8103 660.2679 649.0826 632.2702 609.9134 694.8855 2.70_267.0727m/z 267.0727 2.70 3369.0713 3397.7316 3369.5621 3403.8955 3401.8379 3376.4463 2.70_534.1563m/z 534.1563 2.70 3842.1494 4180.7517 3941.6488 4104.1467 4113.8172 4001.0797 2.70_536.1538m/z 536.1538 2.70 378.8128 415.5822 413.6546 426.1621 426.3213 414.7278 2.70_618.1090m/z 618.1090 2.70 2115.5302 2308.1055 2172.2043 2249.6623 2257.3698 2189.0464 2.70_87.0090m/z 87.0090 2.70 165.8359 176.2119 165.1598 168.7712 173.3602 172.1438 C3H4O3 Pyruvic acid Pyruvic acid 32816 HIGH 2.72_169.0025m/z 169.0025 2.72 141.8058 158.7849 139.2395 160.6334 143.3570 146.2538 2.72_186.0763m/z 186.0763 2.72 534.0023 529.4484 536.2501 563.4283 558.1336 561.1668 2.72_208.9809m/z 208.9809 2.72 307.9990 326.6134 317.4818 331.7600 309.9484 314.8499 2.72_265.0916m/z 265.0916 2.72 698.4625 751.7348 717.4503 774.6031 776.0713 727.6013 2.72_271.0927m/z 271.0927 2.72 1382.1261 1503.3209 1421.0447 1393.8231 1427.5685 1414.3066 2.72_298.0419m/z 298.0419 2.72 5180.8548 5407.5196 5124.6756 5203.3667 5414.6283 5251.5604 2.72_539.0977m/z 539.0977 2.72 1142.7379 1179.5802 1140.8600 1182.6072 1175.2384 1129.8911 2.72_644.1448m/z 644.1448 2.72 3581.8308 4283.4248 3830.3433 4120.7434 4012.8999 3779.8163 2.72_666.1252m/z 666.1252 2.72 1791.1308 1926.7260 1919.4726 1995.8917 1951.7924 1878.2662 2.72_748.2859m/z 748.2859 2.72 1070.0553 1057.2212 1079.1179 1198.4749 1144.6429 1129.5875 2.72_794.2919m/z 794.2919 2.72 2400.8837 2487.4872 2372.7300 2544.8657 2491.8733 2609.4897 2.72_847.1931m/z 847.1931 2.72 365.6596 379.5109 394.1407 443.2269 374.8208 392.7034 2.72_880.1319m/z 880.1319 2.72 312.5262 379.2108 328.4681 398.3246 439.5655 369.6664 2.73_113.0240m/z 113.0240 2.73 1658.0208 1764.3638 1677.2277 1730.6065 1713.2537 1707.4838 C5H8O4 Methylsuccinic acid Methylsuccinic acid HMDB01844 HIGH 2.73_228.0008m/z 228.0008 2.73 1187.1908 1082.2535 1201.1495 1254.7951 1150.3297 1158.0940 2.73_252.0540m/z 252.0540 2.73 988.0220 1101.9854 1057.7314 1052.1499 1062.2947 1050.9757 2.73_327.0025m/z 327.0025 2.73 817.0702 660.3342 756.2926 737.4449 760.5344 715.8366 2.73_349.0478m/z 349.0478 2.73 1183.3750 1137.9434 1194.1824 1216.3538 1214.5767 1114.5502 2.73_392.0565m/z 392.0565 2.73 3195.6665 2943.3813 3127.9643 3128.0731 3090.3544 3046.4728 2.73_422.0457m/z 422.0457 2.73 3042.4902 2935.2937 2987.6339 2934.3680 2915.5171 2886.9594 2.73_424.0251m/z 424.0251 2.73 2735.1066 2631.9210 2700.6582 2749.0672 2679.5519 2616.2512 2.73_446.1394m/z 446.1394 2.73 1275.6532 1236.5728 1265.9981 1266.7567 1240.1411 1217.6237 2.73_454.0419m/z 454.0419 2.73 2818.7274 2443.6748 2667.9481 2749.5800 2640.4331 2571.6163 2.73_623.1140m/z 623.1140 2.73 1140.6094 1264.1524 1203.5412 1176.9242 1215.6874 1180.3008 2.73_674.0967m/z 674.0967 2.73 1235.7227 1360.8933 1256.2044 1362.4366 1322.2014 1269.7142 2.73_946.3371m/z 946.3371 2.73 304.8794 435.4431 391.6323 452.0841 445.8987 398.6251 2.74_129.0186m/z 129.0186 2.74 117.8545 112.9236 128.8244 119.0212 122.7576 110.2519 C5H6O4 Itaconic acid Itaconic acid HMDB02092 HIGH 2.74_137.0242m/z 137.0242 2.74 2850.6797 2820.4298 2834.5995 2855.6882 2767.3995 2819.2933 2.74_153.0470m/z 153.0470 2.74 610.4067 552.5672 558.2825 578.0166 567.3122 565.7008 2.74_197.0453m/z 197.0453 2.74 6819.5730 6567.4383 6649.0978 6611.9026 6710.3691 6644.9476 C9H10O5 Vanillylmandelic acid Vanillylmandelic acid HMDB00291 HIGH 2.74_212.0199m/z 212.0199 2.74 305.2061 306.5720 338.3872 322.4270 323.3033 319.8000 2.74_215.9972m/z 215.9972 2.74 252.0915 258.0123 258.2387 248.5945 260.0075 262.7790 2.74_277.0036m/z 277.0036 2.74 507.7787 534.0603 513.9599 599.0361 546.4735 519.0411 2.74_287.0181m/z 287.0181 2.74 289.7075 295.8148 300.8291 282.4623 292.8507 276.7981 2.74_325.0783n 324.0724 2.74 37886.0409 39967.9091 39000.1068 39443.0915 40032.4699 39546.2085 2.74_403.0976m/z 403.0976 2.74 207.1125 179.8249 179.4042 190.8796 207.1699 194.0686 2.74_544.1030m/z 544.1030 2.74 3469.0535 3596.6630 3634.8260 3737.1810 3630.2295 3636.1264 2.74_565.1103m/z 565.1103 2.74 2188.1001 2211.4139 2149.9825 2213.1240 2191.9294 2209.5997 2.74_649.1507m/z 649.1507 2.74 4797.0314 5983.9362 5357.2587 5760.1310 5627.9928 5592.7357 2.74_671.1308m/z 671.1308 2.74 2807.5230 3034.5714 2960.4256 3282.1264 3077.8483 3092.3371 2.74_733.1006m/z 733.1006 2.74 598.5299 676.1189 643.9594 668.5815 636.0976 667.0160 2.74_758.1173m/z 758.1173 2.74 932.3846 973.8767 990.7357 1037.0418 977.0380 985.2906 2.74_885.1396m/z 885.1396 2.74 607.2236 716.6233 646.6149 753.6720 651.1965 685.6370 2.75_173.0920m/z 173.0920 2.75 1287.0154 1312.9085 1290.6802 1286.0778 1364.7214 1310.1256 2.75_330.1266m/z 330.1266 2.75 746.8904 789.7020 733.7838 701.4111 726.9276 726.0501 C17H18FN3O3 Ciprofloxacin Ciprofloxacin 100241 MEDIUM 2.75_506.1152m/z 506.1152 2.75 2182.3237 2513.9059 2285.8597 2117.8240 2351.7437 2230.5632 2.75_815.3151m/z 815.3151 2.75 699.5806 763.1207 699.3682 742.2102 739.8284 768.9598 2.75_853.1355m/z 853.1355 2.75 661.8517 776.7027 682.9501 754.7914 754.4298 772.6336 2.75_869.1326m/z 869.1326 2.75 361.2948 464.6721 373.0421 415.1069 404.4787 401.2508 2.76_181.0360m/z 181.0360 2.76 36019.1569 37858.5748 37734.8720 39801.4133 38837.7340 39381.6293 2.76_215.1034m/z 215.1034 2.76 10747.0517 10673.8821 10593.8057 10538.5660 10911.2775 11023.3065 2.76_280.9714m/z 280.9714 2.76 633.0701 518.9409 625.8778 607.6838 586.0802 554.8610 2.76_363.0797m/z 363.0797 2.76 1784.2429 1874.0877 1829.4522 1793.2352 1834.1505 1874.1848 2.76_501.0983m/z 501.0983 2.76 3468.2709 3529.4878 3391.5022 3546.1428 3522.7978 3414.5921 2.76_528.0966m/z 528.0966 2.76 1274.9688 1345.3546 1299.2530 1254.2123 1247.9147 1265.9200 2.76_726.1038m/z 726.1038 2.76 665.9064 748.6052 695.9763 736.3789 731.6799 667.8178 2.77_110.0354m/z 110.0354 2.77 225.8388 214.0940 218.7821 234.6856 220.2703 233.0102 C4H7N3O2 2-(Nitromethylene)imidazolidine MEDIUM 2.77_123.0079m/z 123.0079 2.77 1144.5411 1103.1646 1086.0706 1105.1937 1101.5675 1094.0983 C6H6O4 trans-trans-Muconic acid HMDB02349 HIGH 2.77_311.0123m/z 311.0123 2.77 1823.9927 1626.7901 1789.5458 1797.4058 1694.9256 1717.4970 2.77_385.0628m/z 385.0628 2.77 2306.8320 2146.3624 2235.0168 2510.6447 2257.5483 2365.5390 2.78_125.0244m/z 125.0244 2.78 8015.1974 7800.4420 7810.9417 7967.5834 7846.3224 7939.7313 C6H8O4 3-Methylglutaconic acid 37245 HIGH 2.78_142.0503m/z 142.0503 2.78 618.5528 573.0771 586.7685 600.9185 596.9028 603.5608 C6H11NO4 Aminoadipic acid Aminoadipic acid 37024 HIGH 2.78_204.9807m/z 204.9807 2.78 88831.6761 87357.2991 90548.9680 90465.7370 91685.9208 90261.5429 2.78_205.0984m/z 205.0984 2.78 1618.7598 1687.3080 1580.9367 1538.4481 1653.1271 1767.7385 2.78_207.9810m/z 207.9810 2.78 804.0871 744.6323 787.7951 830.5352 800.9662 778.6985 2.78_272.0177m/z 272.0177 2.78 219.1664 165.9474 227.7155 226.6275 220.5990 183.3293 2.78_381.0133m/z 381.0133 2.78 5035.0700 5564.7845 5230.4748 5461.9424 5468.3322 5442.3716 2.79_202.0175m/z 202.0175 2.79 311.5560 306.9642 323.6596 339.4868 315.4160 323.7098 2.79_249.0068m/z 249.0068 2.79 1607.7308 1651.1914 1646.0773 1687.9874 1673.7898 1657.2245 2.80_133.0317m/z 133.0317 2.80 239.4218 236.4867 222.3713 241.4974 215.1838 230.7522 2.80_177.0204m/z 177.0204 2.80 9556.7514 9343.5858 9487.7452 9861.2875 9497.5027 9520.5752 2.80_262.0746m/z 262.0746 2.80 1038.1453 1061.8889 1066.8159 1104.3308 1057.8529 1077.6767 2.80_278.0677m/z 278.0677 2.80 796.5698 813.6601 791.7079 870.1476 798.6401 803.6357 2.80_560.1018m/z 560.1018 2.80 1367.2756 1396.5134 1362.7517 1525.2379 1440.1813 1399.0426 2.80_72.9940m/z 72.9940 2.80 57.0929 64.7636 59.9763 63.9793 57.8272 59.9919 2.80_75.0096m/z 75.0096 2.80 101.2016 101.0019 106.7808 116.7894 102.0132 103.9549 2.80_85.0301m/z 85.0301 2.80 262.6212 256.9696 259.6183 288.7239 274.0304 268.1623 C4H8O3 Alpha-Hydroxyisobutyric acid 2-hydroxyisobutyric acid HMDB00729 MEDIUM 2.81_115.0091m/z 115.0091 2.81 473.0506 457.2974 473.7457 477.8786 445.3090 457.4557 2.81_116.0174m/z 116.0174 2.81 433.6663 430.4103 424.1361 455.7721 398.5093 420.6730 C4H9NO2S Homocysteine Homocysteine 17230 MEDIUM 2.81_131.0345m/z 131.0345 2.81 252.8041 225.9335 225.2173 248.1170 234.6128 234.6720 C5H8O4 Glutaric acid Glutaric acid HMDB00661 MEDIUM 2.81_135.0441m/z 135.0441 2.81 414.4081 402.0100 433.5060 441.1689 427.1417 429.7649 2.81_147.0655m/z 147.0655 2.81 2951.4267 2820.8912 2925.0575 3060.2120 2904.0019 2883.4485 2.81_214.9871m/z 214.9871 2.81 273.1622 208.6902 271.1076 260.4728 234.1536 227.9087 2.81_218.0487m/z 218.0487 2.81 2147.7189 2093.9604 2114.7820 2160.9095 2050.5314 2047.7860 2.81_240.9965m/z 240.9965 2.81 352.7020 283.9696 304.1810 311.6428 298.1566 305.5566 2.81_244.9987m/z 244.9987 2.81 585.7385 476.9459 523.0189 534.4873 501.2204 496.6937 2.81_286.0368m/z 286.0368 2.81 836.8880 743.0279 810.8666 796.2123 796.7409 781.1083 2.81_296.9682m/z 296.9682 2.81 562.3460 448.5287 512.5587 479.9088 470.6396 478.1101 2.81_306.9725m/z 306.9725 2.81 948.8471 767.0009 881.1892 860.8988 791.6864 831.3736 2.82_211.0622m/z 211.0622 2.82 280.1418 280.2738 308.2036 296.7297 291.9648 274.5352 2.82_291.0204m/z 291.0204 2.82 2358.3144 2339.6510 2362.4673 2413.0474 2368.2157 2396.3498 2.82_445.0916m/z 445.0916 2.82 4324.9476 4785.1246 4553.6633 4560.1233 4602.3721 4638.4155 2.83_283.0704m/z 283.0704 2.83 2092.1447 1986.1397 1981.8155 2092.1443 1976.6125 2013.8113 2.83_289.0560m/z 289.0560 2.83 2594.7192 2676.2980 2594.1174 2708.7391 2661.0005 2641.5459 2.83_433.1104m/z 433.1104 2.83 1619.0226 1783.3642 1717.6227 1752.2103 1756.7745 1747.5428 2.84_108.0224m/z 108.0224 2.84 89.8079 99.3069 112.4521 101.5451 97.5263 100.1170 2.84_121.0283m/z 121.0283 2.84 116.7390 107.8034 120.5285 124.2714 125.2298 118.8725 2.84_282.0404n 263.0225 2.84 6323.2737 6387.8684 6483.9322 6636.4976 6453.0345 6486.5416 2.85_151.0267m/z 151.0267 2.85 280.8385 323.9822 302.3679 296.5478 306.0257 307.2986 C5H4N4O2 Oxypurinol Oxypurinol HMDB00786 MEDIUM 2.85_173.0404m/z 173.0404 2.85 216.0117 207.8443 211.0364 190.8787 191.2272 201.7318 2.85_331.0765m/z 331.0765 2.85 1687.5762 1610.1272 1682.2052 1670.2177 1633.1248 1643.9141 2.85_374.0995m/z 374.0995 2.85 611.2405 654.7786 621.8189 637.4564 630.0998 622.9350 2.86_187.1081m/z 187.1081 2.86 1526.7455 1586.1294 1563.7163 1586.2456 1596.0179 1608.7414 C8H16N2O3 N6-Acetyl-L-lysine HMDB00206 HIGH 2.86_213.0869m/z 213.0869 2.86 1393.8473 1475.1930 1415.3372 1500.0416 1461.5355 1444.6639 2.86_253.0816m/z 253.0816 2.86 2479.6143 2670.5297 2581.4128 2644.2103 2647.7870 2596.8742 2.86_256.0301m/z 256.0301 2.86 508.5325 434.4277 487.9193 450.1820 466.3488 435.5225 2.86_289.1268n 270.1089 2.86 8084.9722 8740.5370 8362.2906 8699.7820 8468.0682 8543.2109 C11H19N3O6 Opthalmic Acid HIGH 2.87_111.0446m/z 111.0446 2.87 803.0631 794.3238 824.8791 806.3533 762.3000 794.4870 2.87_124.0156m/z 124.0156 2.87 457.6244 442.8569 464.6695 502.4187 456.8856 496.7939 2.87_127.0394m/z 127.0394 2.87 179.6683 173.5976 189.4067 179.1594 181.0194 167.2458 2.87_139.0391m/z 139.0391 2.87 424.9912 410.7690 429.1883 434.1700 423.3498 438.6004 2.87_145.0971m/z 145.0971 2.87 225.2006 226.8880 226.6163 262.5128 253.1136 247.5607 C6H14N2O2 L-Lysine Lysine 18019 MEDIUM 2.87_191.0015m/z 191.0015 2.87 12996.8115 13266.6781 13370.3913 13590.7267 13578.7416 13528.9628 2.87_218.9967m/z 218.9967 2.87 17509.3565 17944.2976 18050.7367 18031.6750 18392.8467 18437.0950 2.87_230.1140m/z 230.1140 2.87 5102.2795 5316.1310 5208.3134 5489.7900 5294.0919 5423.7046 C12H16F3N Dexfenfluramine 439329 MEDIUM 2.87_248.9707m/z 248.9707 2.87 974.7215 1086.8449 1019.0408 1087.8314 1062.6542 1095.2122 2.87_272.0588m/z 272.0588 2.87 562.0509 515.1307 532.5387 541.5779 537.6939 561.7425 2.87_350.0602m/z 350.0602 2.87 1194.6980 1112.4481 1145.7329 1123.2996 1110.0550 1099.0862 2.87_383.1183m/z 383.1183 2.87 7878.2343 8396.8499 7988.3805 8190.9277 8035.7757 8054.6294 2.87_480.0925m/z 480.0925 2.87 1638.8223 1665.7090 1636.6441 1717.6112 1656.0575 1612.1588 2.87_80.9655m/z 80.9655 2.87 192.4072 190.2020 199.7788 208.0873 201.6036 212.0546 2.88_203.0013m/z 203.0013 2.88 2465.0206 2458.4582 2546.8465 2548.4760 2558.7056 2509.7161 2.88_267.1326m/z 267.1326 2.88 359.0128 285.5076 280.5808 289.6264 292.2831 300.1107 2.88_421.0098m/z 421.0098 2.88 951.4430 1053.4572 954.3615 983.8991 966.2413 981.4798 2.89_238.0203m/z 238.0203 2.89 208.9007 223.4799 216.0859 204.7693 197.6682 207.8135 2.89_344.0426m/z 344.0426 2.89 1334.1673 1342.3232 1357.3748 1398.0727 1344.4067 1347.8939 2.90_176.9800m/z 176.9800 2.90 812.9400 704.0969 755.4772 800.5653 776.3056 774.1068 2.90_238.9505m/z 238.9505 2.90 673.0039 586.4505 722.1921 652.7885 657.3257 671.9731 2.90_313.0553m/z 313.0553 2.90 1259.3643 1243.0809 1284.1018 1287.3290 1265.7107 1291.8182 2.90_634.0715m/z 634.0715 2.90 1393.5794 1712.7867 1530.8376 1583.6940 1639.5747 1628.2304 2.90_899.2875m/z 899.2875 2.90 1753.1888 2330.6025 1995.5928 2060.0992 2080.7972 2120.0386 2.91_122.0235m/z 122.0235 2.91 90.4484 102.5812 105.0039 89.0970 90.3025 90.2212 C6H7NO3 Butenolide 4-Hydroxy-2-butenoic acid gamma-lactone MEDIUM 2.91_154.9975m/z 154.9975 2.91 351.8231 354.8669 351.8915 356.0298 370.8718 370.6034 C6H4O5 "2,5-Furandicarboxylic acid" HMDB04812 MEDIUM 2.91_162.0527n 161.0438 2.91 575.9821 680.6847 593.9998 633.1211 581.6520 592.9025 C6H10O5 3-Hydroxymethylglutaric acid 3-Hydroxymethylglutaric acid 16831 MEDIUM 2.91_250.0925m/z 250.0925 2.91 359.7660 394.2311 381.0105 361.9972 369.5023 374.4455 2.91_298.0439m/z 298.0439 2.91 690.2320 713.2177 683.2520 665.6462 674.4157 685.3960 2.91_490.1389m/z 490.1389 2.91 1274.5316 1400.8389 1355.5222 1417.9032 1398.7347 1399.3783 2.91_490.6499m/z 490.6499 2.91 88.3044 100.3956 93.2294 73.3147 107.7810 104.6093 2.91_981.3030m/z 981.3030 2.91 1879.6523 2412.6038 2029.2793 2183.3784 2076.6992 2179.7013 2.91_99.0449m/z 99.0449 2.91 146.1663 189.6150 170.9548 182.9863 188.9201 179.3696 2.92_135.0307m/z 135.0307 2.92 792.5064 839.0193 782.3465 778.6284 765.1101 828.3006 2.92_156.0656m/z 156.0656 2.92 168.9003 172.5166 162.9517 188.6447 176.7128 171.2163 C7H11NO3 Paramethadione Paramethadione 250989 MEDIUM 2.92_163.0257m/z 163.0257 2.92 1117.9756 1104.8967 1074.8070 1140.8174 1100.5913 1115.4932 2.92_180.0523m/z 180.0523 2.92 9408.3454 10271.9383 9747.6938 9246.5248 9277.1151 10123.1857 2.92_187.0106m/z 187.0106 2.92 1709.2522 1702.3730 1808.5706 2027.7393 1879.7579 1866.9494 2.92_200.0554m/z 200.0554 2.92 603.4490 670.2471 619.3841 599.4417 597.0528 620.2064 C8H13NO6 O-Succinyl-L-homoserine O-succinylhomoserine MEDIUM 2.92_222.0382m/z 222.0382 2.92 604.9320 617.1801 603.4256 640.6994 618.1402 604.8748 2.92_337.0532m/z 337.0532 2.92 813.5688 752.3443 744.6699 736.8518 750.4057 735.2025 2.92_361.0832m/z 361.0832 2.92 1711.8782 1617.2451 1702.7387 1647.4129 1608.5530 1603.7578 2.92_518.0981m/z 518.0981 2.92 1485.2125 1536.5597 1525.5303 1596.3402 1512.5216 1551.6589 2.94_202.0715m/z 202.0715 2.94 4011.5561 4721.1417 4377.4382 4295.5662 4407.4644 4362.8732 2.94_224.0552m/z 224.0552 2.94 708.3434 730.5638 711.7347 703.4038 712.9133 696.8852 2.94_315.0732m/z 315.0732 2.94 8123.7657 8533.2778 8073.3885 8141.1799 8234.9349 8177.5623 2.94_386.1089m/z 386.1089 2.94 1072.6403 1124.2631 1052.4732 1040.8314 1092.3182 1062.9798 2.94_433.1087m/z 433.1087 2.94 1102.4111 1217.7544 1147.0482 1131.1952 1111.8135 1146.1915 2.94_452.1660m/z 452.1660 2.94 1292.4715 1502.5057 1380.0677 1332.1459 1390.7633 1403.6092 2.94_660.2328m/z 660.2328 2.94 731.1070 871.6954 784.0366 831.0381 831.5048 792.7458 2.95_160.0546m/z 160.0546 2.95 307.8933 310.6696 327.0096 341.9238 332.0562 327.2091 2.95_214.0239m/z 214.0239 2.95 227.0907 211.9529 216.0277 233.6347 215.6881 225.8900 2.95_265.0919m/z 265.0919 2.95 3148.0118 3390.2020 3246.2108 3337.8615 3318.3941 3261.9594 2.95_323.0390m/z 323.0390 2.95 338.9935 304.9633 280.1301 321.2215 297.1392 321.3997 2.95_357.0682m/z 357.0682 2.95 4845.0667 5353.4169 5030.0814 5096.9530 5144.9518 5134.8317 2.95_379.0495m/z 379.0495 2.95 1478.5973 1474.1413 1455.6620 1437.8454 1426.0632 1393.0487 2.95_457.5375m/z 457.5375 2.95 59.0938 103.0317 100.5243 85.7977 103.1141 75.9964 2.96_117.0551m/z 117.0551 2.96 178.5827 162.1257 171.1325 194.8179 186.4033 169.3016 C5H10O3 2-Hydroxy-2-methylbutyric acid 2-hydroxy-2-methyl-butyric acid HMDB01987 MEDIUM 2.96_185.0437m/z 185.0437 2.96 129.4640 146.3041 147.0061 145.3813 152.0527 149.9482 2.96_252.0543m/z 252.0543 2.96 993.7151 1069.4501 1028.1950 1073.2178 1040.3331 1016.2776 2.96_255.0437m/z 255.0437 2.96 486.6814 526.4225 490.5890 500.7888 528.1729 484.3718 2.96_547.1472m/z 547.1472 2.96 1050.8427 1254.6195 1120.7535 1137.9428 1176.1472 1151.7594 2.97_144.0307m/z 144.0307 2.97 1849.6994 1995.7521 1932.0585 1885.3895 1962.8043 1929.0044 C6H5N5O Pterin Pterin HMDB00802 HIGH 2.97_216.0870m/z 216.0870 2.97 2857.1139 3207.1415 3045.9600 3044.2540 3131.6882 2998.9967 2.97_262.0736m/z 262.0736 2.97 281.5093 360.5430 309.3786 332.1644 351.5255 365.6094 2.97_278.0638m/z 278.0638 2.97 912.6696 898.4129 863.6283 881.4770 886.0763 858.4720 2.97_295.0242m/z 295.0242 2.97 577.9470 556.5162 561.4819 629.4577 583.2785 599.3365 2.97_309.0116m/z 309.0116 2.97 727.1955 681.9706 714.9282 774.6073 729.4355 733.8077 2.97_414.1592m/z 414.1592 2.97 610.8050 586.9851 641.8937 610.8886 631.4094 646.3357 2.97_455.1358m/z 455.1358 2.97 312.3400 309.6165 329.8350 363.8417 359.4003 332.5338 2.97_864.2422m/z 864.2422 2.97 274.4524 418.8804 325.2246 315.9575 311.6740 291.0328 2.98_153.0188m/z 153.0188 2.98 310.1203 336.8573 327.1566 336.5390 318.2998 340.4821 C7H6O4 Protocatechuic acid Protocatechuic acid HMDB01856 99-50-3 MEDIUM 2.98_157.0488m/z 157.0488 2.98 38.3736 77.2004 49.5262 58.0737 53.7329 59.1845 2.98_178.0531m/z 178.0531 2.98 825.1547 871.0866 904.7531 865.0299 880.0175 847.9464 2.98_202.0173m/z 202.0173 2.98 1352.1723 1322.3250 1421.7136 1326.8391 1382.7100 1322.4334 2.98_211.0667m/z 211.0667 2.98 1642.9795 1608.8687 1659.1666 1626.2501 1627.7138 1583.2450 2.98_232.9754m/z 232.9754 2.98 3120.3797 3366.7237 3205.6440 3073.8090 3185.9739 3004.8876 2.98_336.0394m/z 336.0394 2.98 1144.0930 1146.1852 1196.4156 1249.8840 1166.4839 1211.5982 2.98_481.1492m/z 481.1492 2.98 757.8101 794.2518 776.6628 757.6748 778.0110 750.4031 2.98_486.1722m/z 486.1722 2.98 2665.2672 3089.5763 2903.0231 2927.3112 3022.2164 2775.9822 2.98_673.0932m/z 673.0932 2.98 950.7231 1076.1004 953.8705 936.5843 993.0230 956.5472 2.98_864.7457m/z 864.7457 2.98 69.0994 94.5442 112.7120 72.3900 77.5126 111.3449 2.99_134.0571n 115.0392 2.99 404.9608 423.5949 412.0528 413.9729 398.5653 401.6817 2.99_138.0426n 137.0355 2.99 6762.3431 6594.7662 6731.1421 6416.4081 6571.4150 6470.7098 2.99_143.0708m/z 143.0708 2.99 169.1408 137.2613 163.6851 169.3822 162.5865 154.9588 2.99_169.0694m/z 169.0694 2.99 227.7599 196.6754 225.9287 226.6089 203.9460 214.1535 2.99_187.0600m/z 187.0600 2.99 99.2257 113.5747 99.3547 99.9834 98.8097 103.4180 2.99_197.0672m/z 197.0672 2.99 11150.8957 10188.4718 11424.8033 10753.2892 10975.8621 10692.6085 C7H10N4O3 Cymoxanil MEDIUM 2.99_203.0016m/z 203.0016 2.99 2085.5051 2033.4913 2145.3669 2060.9158 2108.6508 1974.8960 2.99_257.0084m/z 257.0084 2.99 738.5337 647.7474 683.5107 677.0848 656.4785 665.4861 2.99_269.0770m/z 269.0770 2.99 2943.3229 2872.7589 2836.2091 2652.7949 2895.6928 2769.9958 2.99_273.0289m/z 273.0289 2.99 1928.8498 1754.8498 1871.8926 1881.1565 1860.2217 1786.6717 2.99_305.0531m/z 305.0531 2.99 2211.4556 1831.2173 2089.2219 1831.0477 1984.0763 1903.4899 2.99_307.0491m/z 307.0491 2.99 1846.7803 1725.5158 1854.4534 1687.7087 1750.3366 1728.3344 2.99_327.0282m/z 327.0282 2.99 1315.2922 1438.3929 1264.7225 1050.7877 1230.2561 1112.5123 2.99_383.1189m/z 383.1189 2.99 10091.0536 10938.2434 10267.9803 9889.5312 10528.2926 10280.1965 2.99_405.0976m/z 405.0976 2.99 819.0394 782.7426 815.7669 855.0012 818.8966 862.1744 2.99_427.0681m/z 427.0681 2.99 1839.9283 1859.3037 1900.1643 1839.8085 1845.7021 1822.4184 2.99_429.1159m/z 429.1159 2.99 579.4652 621.5627 613.3853 582.6987 605.5584 587.4971 2.99_560.1245m/z 560.1245 2.99 795.4244 793.2021 760.2403 761.1701 816.5686 755.6537 2.99_789.1811m/z 789.1811 2.99 192.9226 217.1228 186.3301 230.1581 219.7963 209.7647 2.99_94.0298m/z 94.0298 2.99 147.5720 136.0203 134.7152 138.9824 150.0103 143.3577 C5H7NO2 Ethyl cyanoacetate MEDIUM 20.06_322.9545m/z 322.9545 20.06 327.8633 225.7239 165.9758 237.1365 332.0016 118.4797 20.09_216.7804m/z 216.7804 20.09 372.6402 289.6102 319.3694 331.1487 309.1253 321.1063 20.09_332.8322m/z 332.8322 20.09 1543.1774 1138.7379 1555.5018 1474.6158 1540.5540 1385.7309 20.15_127.0152m/z 127.0152 20.15 301.7128 273.0257 295.2529 303.2634 293.3359 262.2513 20.16_216.7797m/z 216.7797 20.16 154.6806 138.5263 166.3470 143.3684 168.3078 137.2724 20.16_97.0031m/z 97.0031 20.16 288.5125 228.1234 254.5852 222.8298 267.9262 251.5831 20.22_332.8327m/z 332.8327 20.22 2851.6329 2358.7930 2943.9813 2818.2166 2775.3341 2679.3688 20.23_322.9547m/z 322.9547 20.23 336.1211 191.3885 380.3231 122.4859 321.7513 161.5109 20.26_135.9018m/z 135.9018 20.26 271.9908 217.0625 264.6637 241.4391 238.9677 226.3688 20.26_339.9464m/z 339.9464 20.26 95.3310 60.7694 79.2255 77.7708 33.8618 44.7733 20.31_148.9500m/z 148.9500 20.31 2403.8638 1957.0383 2182.7868 2082.5449 2109.9791 1906.8144 20.31_437.1874m/z 437.1874 20.31 122.3104 137.3951 212.0300 148.5714 147.9904 157.7009 20.32_609.0172m/z 609.0172 20.32 673.9147 519.8540 636.9968 634.6762 639.8818 675.6194 20.48_334.9742m/z 334.9742 20.48 492.7455 486.0784 811.6108 701.0558 681.2927 733.2492 20.50_423.4188m/z 423.4188 20.50 713.3668 664.7494 778.6874 736.5316 735.2430 740.6358 20.53_419.1259m/z 419.1259 20.53 205.5641 184.3159 200.2167 144.1394 167.0878 161.7058 20.53_609.0182m/z 609.0182 20.53 551.7370 478.8175 479.5692 514.7488 456.6208 562.5915 20.54_114.9381m/z 114.9381 20.54 369.6133 273.1923 323.5946 308.4908 312.0842 280.1886 20.62_227.0087m/z 227.0087 20.62 452.6033 301.2257 480.3592 468.6663 464.6364 425.6934 20.63_327.8644m/z 327.8644 20.63 104.6833 103.4704 93.9786 45.8644 119.1123 89.9765 20.70_565.0192m/z 565.0192 20.70 31903.6258 26033.5312 29822.7688 28295.4517 28467.0572 28217.9168 20.71_184.8569m/z 184.8569 20.71 5521.8782 4417.0816 4995.2775 4904.7968 4877.8345 4712.9450 20.71_227.2004m/z 227.2004 20.71 49.7356 104.7677 156.2504 166.0895 112.8273 122.7717 20.71_529.0735m/z 529.0735 20.71 116.2899 93.7129 135.4635 85.3966 79.1536 77.1806 20.72_178.8639m/z 178.8639 20.72 11554.2546 9489.4893 11129.6083 10388.8298 10470.2039 10033.9766 20.72_206.8857m/z 206.8857 20.72 209.7965 190.8119 266.3971 240.0870 211.1338 212.2940 20.72_282.7750m/z 282.7750 20.72 3814.2164 3237.6900 3789.3183 3597.1638 3571.4989 3294.8571 20.72_284.7699m/z 284.7699 20.72 346.5007 311.9316 329.9695 321.1886 319.7000 324.7695 20.72_306.8241m/z 306.8241 20.72 28738.8840 23554.9080 26776.0836 25569.4785 25625.5550 24501.9146 20.72_308.8250m/z 308.8250 20.72 8169.1396 6699.2689 7647.0959 7368.9705 7440.5171 7069.0387 20.72_322.8465m/z 322.8465 20.72 12955.7998 10980.9283 12328.0802 11899.2108 11663.6390 11425.8009 20.72_326.7548m/z 326.7548 20.72 119087.8240 97541.3519 111975.4021 108590.1854 108927.0994 106800.4543 20.72_332.8325m/z 332.8325 20.72 1664.8354 1423.1655 1643.1834 1473.9513 1602.8925 1404.4299 20.72_421.7827m/z 421.7827 20.72 6305.6142 5273.7647 5918.6792 5596.1550 5527.3127 5342.5414 20.72_534.9929m/z 534.9929 20.72 13265.9015 11439.0139 13084.2395 12856.0207 12590.3470 12624.6609 20.72_575.0497m/z 575.0497 20.72 1296.0921 1035.0348 1247.9794 1050.8160 1105.4499 1044.4120 20.73_136.8718m/z 136.8718 20.73 70209.8497 57592.0050 65482.9687 62907.6121 62778.8797 61642.5555 20.73_146.9601m/z 146.9601 20.73 6733.3593 5473.8603 6167.4025 5958.2304 5927.5266 5717.6926 20.73_166.8815m/z 166.8815 20.73 174.3095 86.7285 158.1712 125.3239 162.4493 123.3625 20.73_292.7986m/z 292.7986 20.73 931.7039 685.1683 849.9409 792.4111 808.9248 728.9022 20.73_332.7475m/z 332.7475 20.73 1638.5721 1339.2760 1601.0143 1549.6102 1535.3663 1508.1811 20.73_533.0047m/z 533.0047 20.73 1372.8049 1249.3821 1384.1034 1315.8268 1323.3148 1297.7345 20.73_538.9870m/z 538.9870 20.73 3513.7389 3090.0379 3615.6577 3407.1817 3473.9000 3343.4638 20.73_563.0208m/z 563.0208 20.73 36401.9360 30145.0404 34517.6511 33058.3558 33490.2619 33313.4837 20.73_567.0185m/z 567.0185 20.73 17093.9776 14689.6507 16361.6827 15822.7437 15681.4771 15578.3330 20.73_591.0612m/z 591.0612 20.73 519.5198 422.4687 524.7453 534.0637 521.1504 522.1509 20.74_138.8690m/z 138.8690 20.74 66006.3317 54173.0626 61286.1138 58609.0609 58427.9221 57390.3010 20.74_232.7898m/z 232.7898 20.74 300.8455 306.3791 315.8249 281.0343 345.9502 292.0332 20.74_280.7757m/z 280.7757 20.74 32553.2438 27007.2001 30457.9101 28810.0220 29105.6158 27778.9040 20.74_304.8258m/z 304.8258 20.74 907.4557 773.9761 927.9635 889.8802 965.6088 966.2588 20.74_347.8668m/z 347.8668 20.74 33228.1045 27250.4337 31024.4042 28945.3921 29034.5130 28086.2845 20.74_378.8228m/z 378.8228 20.74 1029.1755 861.6072 984.5102 829.8299 884.4699 765.0084 20.74_536.9884m/z 536.9884 20.74 24923.3613 20998.2008 24337.1852 23169.0758 23289.0948 22910.9983 20.75_114.9383m/z 114.9383 20.75 262.9546 226.9621 232.6623 231.7205 219.4858 222.1768 20.75_166.9230m/z 166.9230 20.75 576.0608 411.9490 522.4803 480.0683 465.0239 455.6678 20.75_421.1252m/z 421.1252 20.75 297.6620 308.3323 352.6461 291.0676 325.3666 351.9847 20.75_589.0638m/z 589.0638 20.75 240.2324 170.8060 235.7115 177.0627 213.4255 160.4131 20.75_593.0592m/z 593.0592 20.75 566.6400 551.3217 556.7776 551.9247 617.2678 572.7274 20.75_595.0566m/z 595.0566 20.75 224.9919 229.5583 359.1965 315.4714 247.3323 265.8439 20.76_234.7879m/z 234.7879 20.76 384.3169 337.4522 362.1621 364.8617 352.2893 345.6035 20.76_256.2347m/z 256.2347 20.76 174.4341 167.0163 177.5062 195.5667 164.5578 151.7902 20.76_308.9061m/z 308.9061 20.76 416.3621 388.8408 412.4010 393.9560 387.1254 414.5297 20.76_320.7206m/z 320.7206 20.76 390.8035 325.7538 401.9011 350.8232 330.2866 285.8539 20.76_531.0414m/z 531.0414 20.76 639.9609 574.9276 790.4512 623.9561 542.6541 764.7589 20.77_268.7488m/z 268.7488 20.77 48.6695 148.2853 190.8411 156.1207 92.7717 111.2709 20.77_303.8231m/z 303.8231 20.77 463.7215 350.8693 402.3994 388.9396 378.6777 356.0913 20.79_187.9402m/z 187.9402 20.79 696.6366 539.2114 594.3906 626.7728 587.3828 535.2381 20.79_318.7230m/z 318.7230 20.79 998.4476 833.6475 985.1726 925.7544 924.7021 870.5326 20.79_446.1617m/z 446.1617 20.79 173.0029 136.0573 139.7595 111.6684 95.7880 116.8499 20.79_460.2105m/z 460.2105 20.79 203.3394 153.1323 156.7104 174.2515 156.5436 130.0189 20.81_127.0152m/z 127.0152 20.81 1267.4230 1136.9044 1334.6773 1253.3109 1206.3937 1256.7522 20.82_252.9200m/z 252.9200 20.82 600.6949 544.2289 705.1688 507.4129 623.2850 458.6994 20.82_304.0640m/z 304.0640 20.82 227.5717 168.4182 110.9922 236.5096 180.8573 178.4448 20.84_323.1738m/z 323.1738 20.84 639.5676 454.5388 636.2754 537.3644 602.4817 552.2590 20.84_479.3541m/z 479.3541 20.84 382.2695 385.2452 450.3302 483.2717 517.5956 425.2507 20.84_97.0035m/z 97.0035 20.84 869.8099 750.4031 888.0091 878.2845 820.0236 831.4391 20.85_139.0348m/z 139.0348 20.85 117.8139 130.8590 156.6857 151.1074 161.3254 154.9730 20.85_224.8692m/z 224.8692 20.85 315.7062 250.4826 289.4209 293.7177 279.9320 284.1349 20.85_351.2110m/z 351.2110 20.85 197.5695 234.0753 176.5134 237.5582 195.0369 224.6970 20.85_365.2070m/z 365.2070 20.85 1394.9041 1141.1344 1357.2894 1309.1954 1312.2620 1339.7445 20.86_112.9993m/z 112.9993 20.86 3340.6423 2775.9933 3209.5814 3107.9053 3052.2383 3014.2707 20.86_123.0037m/z 123.0037 20.86 3064.7921 2554.3743 2936.2071 2832.6747 2889.8480 2774.3978 20.86_126.9781m/z 126.9781 20.86 768.7424 599.2222 687.4910 646.8114 703.9215 647.9822 20.86_143.9358m/z 143.9358 20.86 200.2876 131.8637 213.4361 161.1219 172.4935 144.2283 20.86_154.9734m/z 154.9734 20.86 50449.0580 40389.5181 46713.6239 44298.4135 44307.0337 43946.6240 20.86_166.9933m/z 166.9933 20.86 9917.9333 8340.8234 9483.3970 9215.8599 9150.9535 8945.9881 C3H2F6O Desflurane 4445 MEDIUM 20.86_183.0101m/z 183.0101 20.86 4368.7607 3701.1562 4247.3761 4160.2581 3969.9363 3811.1719 20.86_199.9001m/z 199.9001 20.86 220.2807 225.1995 185.5820 195.3280 183.3449 187.1164 20.86_240.8793m/z 240.8793 20.86 183.5522 189.7836 218.7515 175.9986 193.7292 201.8768 20.86_248.8662m/z 248.8662 20.86 12284.3832 10083.3768 10972.1947 10515.9241 10600.8749 9802.1927 20.86_264.8863m/z 264.8863 20.86 1807.8901 1493.2995 1738.9575 1634.3303 1453.7325 1560.0500 20.86_266.8821m/z 266.8821 20.86 446.6393 371.9071 498.1475 479.3088 392.0430 401.6773 20.86_280.8587m/z 280.8587 20.86 2013.7458 1672.0579 1945.7250 1843.0166 1838.7770 1746.9598 20.86_296.9518m/z 296.9518 20.86 807.7939 662.5519 688.8177 665.9613 671.2522 681.2636 20.86_379.2180m/z 379.2180 20.86 184.1287 140.7829 165.7627 197.8343 99.6314 174.4953 20.86_380.8404m/z 380.8404 20.86 5920.0565 4926.3776 5542.2299 5212.2834 5253.2673 5048.6005 20.86_419.2372m/z 419.2372 20.86 1404.9035 1167.1455 1329.9072 1245.3259 1265.2915 1302.0859 20.86_80.9935m/z 80.9935 20.86 163.6022 144.0826 144.6288 147.4631 158.2501 154.9028 20.86_82.9896m/z 82.9896 20.86 346.1712 269.8928 321.6395 301.6980 328.2779 317.0179 20.86_95.0090m/z 95.0090 20.86 402.7344 340.6587 401.4016 391.7780 378.0273 388.6686 H4N2O4 Hydroxylammonium nitrate MEDIUM 20.87_105.0130m/z 105.0130 20.87 420.5857 326.9949 362.0574 330.3684 373.9065 367.6536 20.87_121.0074m/z 121.0074 20.87 321.3939 246.9697 301.7933 299.4765 280.6480 286.5890 20.87_125.0195m/z 125.0195 20.87 2327.6139 1930.5401 2137.1683 2064.1005 2116.7739 2054.4641 20.87_128.9736m/z 128.9736 20.87 1330.6908 1105.3566 1255.1603 1187.1717 1159.8726 1120.8731 20.87_135.0237m/z 135.0237 20.87 227.2878 185.5173 202.6745 206.9902 213.8667 213.0879 20.87_136.9831m/z 136.9831 20.87 12888.3017 10044.2853 11719.0306 11135.2239 11291.3861 10762.5006 20.87_137.0391m/z 137.0391 20.87 329.2024 272.2725 315.8565 315.6286 306.4447 306.5203 20.87_171.9952n 152.9774 20.87 6020.1660 4962.6642 5523.6104 5339.7057 5425.5769 5274.8470 20.87_180.9723m/z 180.9723 20.87 40210.5109 31314.0186 36201.1986 34410.4629 34994.6935 33821.2422 20.87_184.9878m/z 184.9878 20.87 1708.6603 1499.0522 1719.5344 1654.2408 1528.5532 1549.0146 20.87_226.8647m/z 226.8647 20.87 213.1462 196.1037 198.5968 204.4881 189.2535 183.6709 20.87_254.8633m/z 254.8633 20.87 349.6793 305.8276 357.7454 337.9902 340.9328 328.7010 20.87_276.9090m/z 276.9090 20.87 2738.8655 2239.5461 2542.9826 2491.5234 2509.9147 2404.4274 20.87_353.1975m/z 353.1975 20.87 524.9272 448.8846 466.7352 516.5458 404.1580 502.6200 20.87_377.2242m/z 377.2242 20.87 243.2379 269.1942 274.4328 277.8650 258.7880 250.5243 20.87_391.2101m/z 391.2101 20.87 2057.4310 1728.9592 1972.6833 1882.9429 1931.4326 1877.7480 20.87_403.2235m/z 403.2235 20.87 193.0694 204.9440 218.3170 215.9202 237.8946 242.4399 20.87_61.9892m/z 61.9892 20.87 637.1238 536.4990 616.1780 572.0456 593.7328 547.2987 20.87_78.9784m/z 78.9784 20.87 142.1720 107.4317 123.9518 114.8893 119.7611 115.8079 20.87_79.0150m/z 79.0150 20.87 170.8584 142.8977 177.3927 179.9793 162.8675 160.3344 H4N2O3 Ammonium nitrate 63038 MEDIUM 20.88_118.9918m/z 118.9918 20.88 624.7573 486.7944 580.4831 545.0909 545.3839 537.7481 20.88_149.0027m/z 149.0027 20.88 3394.9603 2792.3244 3150.6661 3021.0501 3039.5495 2944.1921 20.88_150.9758m/z 150.9758 20.88 1270.4293 1052.1361 1183.9103 1119.0022 1115.1540 1154.1034 20.88_162.9818m/z 162.9818 20.88 4560.0979 3452.3538 3889.2559 3689.4283 3694.1214 3489.9251 20.88_190.9765m/z 190.9765 20.88 2434.7730 2009.4912 2317.4953 2252.5852 2195.7151 2211.4490 20.88_192.9923m/z 192.9923 20.88 16070.9880 13036.7761 14895.0016 14308.5094 14249.1198 13870.9424 20.88_204.9559m/z 204.9559 20.88 4023.5921 3200.4096 3729.0444 3453.3763 3496.4881 3398.0927 20.88_206.9720m/z 206.9720 20.88 26301.4043 20082.4636 23081.7013 21991.7040 22035.5147 21181.8858 20.88_214.9510m/z 214.9510 20.88 2947.4432 2377.5133 2746.1637 2585.5587 2624.2376 2565.3409 20.88_228.9671m/z 228.9671 20.88 4092.2577 3341.7505 3858.7088 3576.4058 3649.9999 3625.5694 20.88_246.0272n 244.9640 20.88 2373.1089 1977.1974 2219.3585 2109.4843 2110.3100 2059.5066 20.88_445.2370m/z 445.2370 20.88 280.0043 239.7381 318.1783 269.2014 262.7755 273.0204 20.88_474.8268m/z 474.8268 20.88 1292.2947 1059.1030 1270.3988 1163.7757 1178.9079 1162.4205 20.88_90.9984m/z 90.9984 20.88 258.0081 198.3971 230.3848 215.9627 249.7224 223.3208 20.89_170.8324m/z 170.8324 20.89 377329.6428 310056.0684 350610.0941 339237.9556 339605.6146 332829.5737 20.89_172.8297m/z 172.8297 20.89 308676.8285 253901.3921 286985.0267 277760.9732 278340.8582 272325.7866 20.89_214.7823m/z 214.7823 20.89 1654.4336 1389.4046 1578.1531 1490.5262 1489.0775 1450.1088 20.89_216.7800m/z 216.7800 20.89 2138.0581 1785.2078 1999.1848 1861.6850 1873.0901 1834.1957 20.89_254.9672m/z 254.9672 20.89 4622.0922 3583.3696 4255.2886 4093.3170 4180.2289 3869.2409 20.89_320.8886m/z 320.8886 20.89 1158.9363 904.3188 1054.3353 997.4812 1014.2003 949.1570 20.90_218.7772m/z 218.7772 20.90 134.5072 114.7018 140.9569 117.2595 119.1191 115.8261 20.90_238.9334m/z 238.9334 20.90 1231.3930 970.6914 1178.1404 1128.7521 1153.9493 1074.5425 20.90_269.9481n 268.9457 20.90 5525.6256 4283.2960 5064.5482 4923.4126 4897.5817 4737.8177 20.91_142.9483m/z 142.9483 20.91 648.2618 564.1463 633.6509 601.2546 594.3311 586.0355 20.91_172.8673m/z 172.8673 20.91 416.1907 344.6606 277.7880 210.7541 214.1374 151.1305 20.91_209.9819m/z 209.9819 20.91 183.4681 163.6571 189.9156 182.1530 206.0923 148.4961 20.91_223.9565m/z 223.9565 20.91 3953.8888 3316.8789 3789.6258 3543.3867 3528.6338 3394.1163 20.92_141.8682m/z 141.8682 20.92 8333.9609 6900.7680 7853.4862 7305.4140 7258.7438 7024.3246 20.92_143.8643m/z 143.8643 20.92 2858.8717 2531.9675 2848.6352 2607.5694 2574.1344 2563.6804 20.92_153.8681m/z 153.8681 20.92 488.3027 369.7444 429.2188 412.1415 379.3764 403.6105 20.92_157.8624m/z 157.8624 20.92 481.4460 387.2001 449.3853 406.0072 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8182.9331 7715.8642 7721.1620 7631.3269 21.10_455.7987m/z 455.7987 21.10 7246.5044 5915.0038 6558.2466 6163.6048 6112.2392 6123.1927 21.10_580.6983m/z 580.6983 21.10 6803.8914 5533.4086 6210.2315 5998.3365 6047.4544 6160.6748 21.10_681.6489m/z 681.6489 21.10 5368.2626 4392.6279 4994.7494 4882.6487 4887.4407 4876.3302 21.10_695.6268m/z 695.6268 21.10 3238.6468 2617.0757 3009.7207 2886.7451 2902.3665 2958.5033 21.10_704.6464n 703.6331 21.10 8447.4664 7000.0631 7736.3229 7607.2585 7512.2913 7463.4836 21.10_942.4887m/z 942.4887 21.10 1991.1230 1687.4978 1793.2771 1822.6675 1641.1737 1688.1351 21.12_102.9484m/z 102.9484 21.12 2018.4333 1605.4042 1824.8602 1785.0711 1762.3187 1720.0404 21.12_108.9882m/z 108.9882 21.12 1383.7401 1163.6161 1272.2925 1247.4175 1232.0480 1238.4257 21.12_143.9350m/z 143.9350 21.12 2909.6027 2305.1774 2660.5883 2590.6535 2566.8784 2474.3371 21.12_145.9299m/z 145.9299 21.12 49633.8602 39292.1666 45718.5100 44282.4079 44368.2129 42611.8820 21.12_251.9102m/z 251.9102 21.12 8886.2959 7154.8187 8134.9129 7812.5123 7812.8186 7596.8745 21.12_262.8573m/z 262.8573 21.12 25845.6282 20806.9648 23696.3148 22674.7822 22549.6633 22142.6076 21.12_264.8714m/z 264.8714 21.12 8214.2843 6686.3576 7592.1503 7180.4400 7207.8403 7104.7699 21.12_295.9036m/z 295.9036 21.12 5868.5062 4867.0680 5397.6273 5268.3735 5273.6062 5186.2726 21.12_352.8526m/z 352.8526 21.12 40468.0479 32223.9363 37010.9104 35451.9514 34995.3347 34167.2456 21.12_379.7884m/z 379.7884 21.12 7033.2681 5829.7924 6389.0915 6128.3851 5972.7234 6050.4343 21.12_395.7796m/z 395.7796 21.12 9830.6216 8184.0909 8862.3505 8358.8444 8132.9046 8464.9119 21.12_482.8096m/z 482.8096 21.12 7493.8364 6051.3757 6757.2184 6619.4799 6514.3320 6451.1175 21.12_498.7820m/z 498.7820 21.12 7279.4426 5845.7268 6623.5473 6410.5994 6373.3630 6172.4881 21.12_537.7545m/z 537.7545 21.12 2810.1979 2289.8204 2473.0076 2402.0027 2416.2485 2427.7735 21.12_557.8684m/z 557.8684 21.12 6952.8624 5653.7233 6196.1337 6013.8905 6140.8055 5966.2706 21.12_609.6916m/z 609.6916 21.12 6602.3457 5391.0724 5985.2594 5865.5901 5880.4708 5969.7137 21.12_660.7043m/z 660.7043 21.12 8887.1859 7169.5157 8304.3895 7850.8142 7939.7510 7847.8214 21.12_92.9938m/z 92.9938 21.12 544.7778 454.0066 551.8688 487.4619 514.9116 511.6956 21.13_224.9303n 223.9180 21.13 5876.1068 4903.6124 5472.5577 5274.7229 5248.3152 5246.9492 21.13_234.8641m/z 234.8641 21.13 867.2754 652.6376 708.8512 763.3504 677.9252 670.4331 21.13_235.9250m/z 235.9250 21.13 22488.1849 17810.6613 20457.4812 20112.0123 19924.3668 19044.1129 21.13_267.9047m/z 267.9047 21.13 1145.4158 915.4488 1037.6292 1002.4177 998.6970 986.6096 21.13_278.8529m/z 278.8529 21.13 17034.7231 13927.0382 15515.7066 14812.2734 14709.5336 14843.5522 21.13_299.8789m/z 299.8789 21.13 3021.7018 2503.0768 2824.3092 2672.9127 2717.8609 2593.8286 21.13_307.8012m/z 307.8012 21.13 318.5581 262.4824 247.6387 190.1651 279.8293 223.0426 21.13_420.8393m/z 420.8393 21.13 12381.8262 9876.3558 11156.0862 10657.3751 10531.1744 10498.5287 21.13_461.7712m/z 461.7712 21.13 3496.9276 2851.3182 3153.5492 2946.8525 2936.6256 2991.9907 21.13_726.6213m/z 726.6213 21.13 3159.5344 2488.0482 3001.0462 2773.7829 2774.4002 2854.6578 21.14_146.8829m/z 146.8829 21.14 161.6101 147.9401 159.4812 149.7663 143.6934 146.2538 21.14_190.8729m/z 190.8729 21.14 1737.6858 1440.7217 1571.7211 1510.0613 1487.5067 1480.6201 21.14_654.6829m/z 654.6829 21.14 8075.5453 6786.5568 7435.3749 7424.0983 7317.1241 7460.2651 21.15_150.9804m/z 150.9804 21.15 1207.3670 1004.5373 1127.5337 1101.5843 1094.7136 1077.5093 21.15_356.8289m/z 356.8289 21.15 11013.3522 9021.5605 10017.9974 9732.3610 9630.6027 9440.5340 21.17_149.9079m/z 149.9079 21.17 3298.4587 2707.8729 3088.6990 2933.4608 2937.6788 2898.3358 21.17_161.9243m/z 161.9243 21.17 4250.2237 3417.5060 3912.7990 3818.1879 3762.7344 3729.7478 21.18_424.8123m/z 424.8123 21.18 15025.7056 12320.3131 13580.0302 13029.8969 13054.4413 13003.6843 21.19_174.9551m/z 174.9551 21.19 23494.9396 18977.2407 21626.9895 20774.8557 20788.9276 20415.6822 21.19_207.9299m/z 207.9299 21.19 12817.6980 10231.7162 11601.9839 11293.6791 11025.7922 10832.9199 21.19_239.9020m/z 239.9020 21.19 21126.2070 17114.6345 19680.8040 18824.9564 18877.5527 18295.8247 21.19_294.8312m/z 294.8312 21.19 4253.4364 3611.0601 4004.9635 3843.1198 3685.5378 3781.0580 21.19_301.8740m/z 301.8740 21.19 4219.4047 3390.5692 3942.8715 3736.7715 3648.4034 3629.2765 21.19_365.8833m/z 365.8833 21.19 6658.3996 5356.0412 6086.5723 5919.3081 5893.7302 5718.0487 21.19_99.9422m/z 99.9422 21.19 398.3712 305.4937 356.3942 339.0228 353.6081 334.3460 21.20_151.9219m/z 151.9219 21.20 2481.6546 2045.9098 2239.4943 2202.2258 2115.4246 2160.1744 21.21_210.9488m/z 210.9488 21.21 5460.1453 4483.9771 5111.4087 4911.5675 5027.3984 4911.4476 21.21_392.8222m/z 392.8222 21.21 2655.1232 2185.8712 2411.6038 2336.1109 2321.6629 2275.3747 21.22_163.9405m/z 163.9405 21.22 3620.9706 2878.7218 3305.6132 3118.7758 3184.0445 3087.9521 21.23_203.9029m/z 203.9029 21.23 3046.6874 2495.7942 2820.2302 2551.1960 2582.3975 2538.4115 21.24_195.9120m/z 195.9120 21.24 4782.4929 3859.9730 4354.2613 4176.4105 4135.9094 4106.9622 21.25_243.8799m/z 243.8799 21.25 3204.3313 2664.0678 2864.2514 2849.9938 2783.1346 2734.9674 21.27_184.9494m/z 184.9494 21.27 1109.4771 938.4308 1039.6567 1005.6098 1052.7098 1015.3597 21.28_194.9045m/z 194.9045 21.28 2066.6271 1677.7124 1922.2102 1807.8564 1881.5461 1790.9481 21.29_358.8114m/z 358.8114 21.29 5716.9993 4660.1517 5273.1389 5001.1268 4955.9138 4839.5928 21.30_379.8253m/z 379.8253 21.30 4017.3351 3473.9659 3768.0140 3512.1218 3561.3961 3468.1074 21.31_170.9399m/z 170.9399 21.31 363.1530 294.9814 317.9493 310.2143 306.6715 260.9157 21.41_323.8545m/z 323.8545 21.41 7831.7482 6465.7609 7306.2521 6962.6653 6947.9629 6782.5483 21.48_186.9292m/z 186.9292 21.48 3077.4927 2465.2001 2910.1396 2702.5289 2675.8336 2666.0787 21.50_241.8840m/z 241.8840 21.50 10097.9238 8348.9791 9392.9824 8805.0020 8987.4748 8790.9481 21.54_152.8978m/z 152.8978 21.54 3995.5403 3336.2449 3731.5512 3424.5531 3500.1586 3448.4765 21.57_168.8908m/z 168.8908 21.57 1898.5168 1620.3223 1865.4563 1658.4264 1750.6768 1700.3085 21.70_96.9603m/z 96.9603 21.70 2498.2450 2033.9020 2340.8149 2152.8237 2202.7944 2117.3695 H2O4S Sulfuric acid Trichilin A 26836 MEDIUM 21.85_310.8709m/z 310.8709 21.85 1187.6563 971.5906 1101.2785 1030.1342 1079.1857 1022.1450 21.93_226.9172m/z 226.9172 21.93 179.5564 147.1680 162.5054 155.1219 159.1240 143.5839 3.00_121.0322m/z 121.0322 3.00 437.8632 455.0037 435.4772 371.8415 403.5885 375.5885 3.00_184.9498m/z 184.9498 3.00 189.7627 114.3032 162.7944 140.9573 144.8546 139.7861 3.00_250.0748m/z 250.0748 3.00 537.2814 558.7529 542.5690 545.4728 550.5962 539.5367 3.00_283.9566m/z 283.9566 3.00 871.9711 825.5586 886.9693 834.2462 781.4261 722.6944 3.00_285.9537m/z 285.9537 3.00 444.1854 361.2163 377.8310 362.4052 346.4312 322.7650 3.00_919.3046m/z 919.3046 3.00 191.7513 307.4524 202.3588 223.8971 251.4987 261.1253 3.02_310.9951m/z 310.9951 3.02 777.3221 562.6053 702.9524 752.3001 703.2937 670.4409 3.02_379.1098m/z 379.1098 3.02 604.4596 572.1484 562.1142 599.2203 534.3926 585.8812 3.02_565.1599m/z 565.1599 3.02 637.6499 594.0081 601.9410 605.5382 574.1867 566.3678 3.02_573.1778m/z 573.1778 3.02 1615.6149 1748.1946 1632.1283 1669.9127 1693.2144 1671.7835 3.03_166.0507m/z 166.0507 3.03 13122.6411 13067.8109 13765.3295 13124.3990 13543.6712 13510.9380 C8H9NO3 2-Hydroxyphenyl methylcarbamate MEDIUM 3.03_246.0075m/z 246.0075 3.03 53643.8260 53665.8419 55259.6180 56180.5290 56439.1214 57548.5397 3.03_363.0804m/z 363.0804 3.03 8588.0624 8928.5379 8611.1146 8761.6165 8716.2875 8968.0997 3.03_385.0658m/z 385.0658 3.03 6014.3292 5255.5050 5624.0819 5416.5866 5514.2040 5380.6342 3.03_428.0438m/z 428.0438 3.03 1073.2355 979.9095 1038.6205 1035.5899 1053.5449 1016.3029 3.03_433.1144m/z 433.1144 3.03 2092.9496 1997.8595 2047.5016 2117.6774 2095.8822 2068.7526 3.03_447.0392m/z 447.0392 3.03 1609.2331 1316.3810 1520.7421 1376.6080 1416.2574 1402.1234 3.03_595.0846m/z 595.0846 3.03 1814.0552 1509.8079 1681.8324 1548.9197 1571.7629 1654.0152 3.03_607.0526m/z 607.0526 3.03 664.6466 523.1609 602.7944 576.3502 532.7245 561.9628 3.03_712.1585m/z 712.1585 3.03 671.6127 550.1011 618.4914 651.0307 630.9172 635.4490 3.03_728.1243m/z 728.1243 3.03 1610.0807 1407.9881 1527.2628 1495.3986 1505.5981 1512.0002 3.03_734.1374m/z 734.1374 3.03 1253.9532 1236.0672 1204.2634 1170.5211 1234.7202 1213.9613 3.03_744.1098m/z 744.1098 3.03 1943.6165 1724.7737 1855.1640 1737.8571 1790.1814 1768.1068 3.03_755.1769m/z 755.1769 3.03 762.4146 801.9711 791.8608 801.7727 798.1826 727.6519 3.03_793.1098m/z 793.1098 3.03 1004.0371 1191.6168 1079.9768 1021.4304 1054.1737 1113.7196 3.03_894.1799m/z 894.1799 3.03 1216.6306 1345.0160 1300.8962 1219.2140 1256.2852 1199.1224 3.03_932.1458m/z 932.1458 3.03 198.0433 185.2388 176.2624 166.8204 200.8946 173.8692 3.03_940.1221m/z 940.1221 3.03 1328.1011 1583.7778 1504.9849 1598.9223 1560.2796 1468.0993 3.03_948.1254m/z 948.1254 3.03 150.6761 131.4102 127.0217 157.3260 150.0860 128.9083 3.04_181.0361m/z 181.0361 3.04 95885.8697 94185.5188 97778.2280 99884.3990 99208.4697 101387.3236 C6H6N4O3 1-Methyluric acid 1-Methyluric acid HMDB03099 HIGH 3.04_181.1471m/z 181.1471 3.04 3027.3364 3068.8511 2917.1359 2793.3098 2940.4470 3184.4181 3.04_205.0346m/z 205.0346 3.04 980.4144 1095.8614 1018.8345 1110.3293 1044.6755 1035.6302 3.04_208.9579m/z 208.9579 3.04 295.3544 282.6161 281.6898 288.8392 301.2448 277.2972 3.04_279.0085m/z 279.0085 3.04 325.9074 340.8456 337.7856 349.7232 333.0194 341.9706 3.04_281.0319m/z 281.0319 3.04 537.8216 546.3230 488.8006 490.9150 533.4394 523.1305 3.04_359.0550m/z 359.0550 3.04 8670.1286 9292.8070 8922.3865 9032.8399 9150.7847 9068.7225 3.04_530.1132m/z 530.1132 3.04 6289.2270 5457.5599 6056.7772 6143.8974 5977.2815 6102.4369 3.04_562.0605m/z 562.0605 3.04 681.1066 558.1017 635.7512 648.9673 566.4546 596.5309 3.04_690.1465m/z 690.1465 3.04 899.6270 943.9897 875.6363 894.1348 873.3224 859.8921 3.04_83.0254m/z 83.0254 3.04 128.3022 113.1151 133.0285 139.2631 126.9678 129.1761 C3H4N2O Cyanoacetamide MEDIUM 3.04_857.2069m/z 857.2069 3.04 3646.2542 3509.0028 3755.9860 3871.1921 3804.5865 3898.4258 3.04_873.1730m/z 873.1730 3.04 4012.8732 3962.6546 4152.4718 4167.1174 4130.1355 4312.8724 3.04_879.1821m/z 879.1821 3.04 838.7508 660.3307 759.1866 767.2478 763.7143 770.4670 3.04_889.1474m/z 889.1474 3.04 1273.1776 1149.0779 1233.6594 1291.5751 1283.4575 1312.1693 3.05_101.0609m/z 101.0609 3.05 241.5339 250.6272 267.1368 245.3476 264.4163 244.3206 3.05_129.0554m/z 129.0554 3.05 170.3118 174.6771 180.4645 182.1046 170.5256 168.4526 C6H10O3 3-Methyl-2-oxovaleric acid 3-Methyl-2-oxovaleric acid 35932 HIGH 3.05_191.0553m/z 191.0553 3.05 2488.4206 2635.6744 2618.3464 2633.5934 2745.3701 2601.8049 3.05_216.0339m/z 216.0339 3.05 406.0862 401.0344 419.6136 476.6570 394.6705 453.4733 3.05_508.1324m/z 508.1324 3.05 36171.7145 40029.8970 38458.7095 41649.6573 40490.9670 41393.9595 3.05_596.1719m/z 596.1719 3.05 1781.3734 1917.5234 1820.0347 1887.8362 1974.6735 1824.8667 3.05_641.1453m/z 641.1453 3.05 2142.9783 2315.7869 2258.0640 2228.6603 2321.7271 2124.3251 3.05_835.2172m/z 835.2172 3.05 3323.3356 3801.9482 3443.7911 3681.4059 3576.7701 3485.2749 3.05_897.1523m/z 897.1523 3.05 871.8272 898.6898 965.4949 884.1377 919.5921 902.0940 3.06_103.0034m/z 103.0034 3.06 488.8260 446.3035 449.1750 458.1322 465.5630 448.5775 3.06_107.0377m/z 107.0377 3.06 285.5592 302.4413 305.1949 298.6109 292.2617 275.6881 3.06_114.0316n 113.0242 3.06 9113.0239 8577.5935 8952.1064 8647.7228 8830.6868 8680.1548 3.06_118.0267n 99.0088 3.06 466.1726 451.4971 425.8181 439.8134 452.9314 445.7012 C4H6O4 Succinic acid Succinic acid HMDB00254 HIGH 3.06_129.0188m/z 129.0188 3.06 241.7277 209.5572 226.4686 239.5353 227.6685 226.2574 C5H6O4 Itaconic acid Itaconic acid HMDB02092 HIGH 3.06_150.0557m/z 150.0557 3.06 3977.6319 3990.5516 4227.5920 3787.1317 4132.5171 3943.9810 C8H11NO3 Norepinephrine Xi-Norepinephrine 18357 HIGH 3.06_173.0091m/z 173.0091 3.06 298.7846 278.4062 267.0460 293.2341 288.5909 262.3415 3.06_176.0316n 175.0244 3.06 13697.0247 12719.7753 13238.3419 13042.1972 13199.2134 13032.2603 3.06_326.2376m/z 326.2376 3.06 5845.2369 5439.4697 5211.0095 4863.6546 5318.4544 5452.1881 3.06_326.3330m/z 326.3330 3.06 1187.7570 1629.4777 916.6128 1020.3639 944.1033 678.8715 3.06_327.0950n 326.0886 3.06 199494.6419 186873.3521 195569.7004 191590.5402 196903.9314 192810.9547 3.06_353.9948m/z 353.9948 3.06 265.2409 292.3796 255.1405 251.0090 259.5899 298.2265 3.06_390.0636m/z 390.0636 3.06 2235.7468 2153.5776 2197.2368 2174.2694 2164.5551 2125.7626 3.06_392.1171m/z 392.1171 3.06 389.2972 406.3495 407.0063 387.1371 415.7280 395.4986 3.06_424.0614m/z 424.0614 3.06 3688.4564 3271.6456 3515.1947 3380.1938 3429.8942 3291.1145 3.06_426.0128m/z 426.0128 3.06 1499.5343 1218.4025 1361.9122 1300.9289 1270.1576 1200.2587 3.06_653.1839m/z 653.1839 3.06 162742.9123 170129.0647 168611.3800 164461.2880 173639.1004 167808.5386 3.06_675.1652m/z 675.1652 3.06 43024.2542 37774.6972 42818.8797 40664.7026 42336.6414 41576.0225 3.06_681.1758m/z 681.1758 3.06 896.8253 934.3188 903.7552 821.9671 935.7104 906.5270 3.06_691.1354m/z 691.1354 3.06 1343.7803 1297.6870 1305.7880 1405.0756 1434.2966 1265.0046 3.06_697.1385m/z 697.1385 3.06 3810.0049 3415.4204 3736.9089 3583.0406 3659.3568 3624.8268 3.06_706.0955m/z 706.0955 3.06 7475.8919 7057.1136 7519.1469 7128.9812 7385.6324 7151.2008 3.06_738.2188n 737.1350 3.06 3894.9986 3163.0977 3586.3738 3461.0773 3587.4006 3386.9995 3.06_748.1268m/z 748.1268 3.06 1797.5784 2098.3390 1894.5779 1950.3658 1996.5937 1949.5837 3.06_85.0301m/z 85.0301 3.06 369.3305 350.2861 378.1122 350.9884 355.6647 350.5772 C4H8O3 Alpha-Hydroxyisobutyric acid 2-hydroxyisobutyric acid HMDB00729 HIGH 3.06_906.3360m/z 906.3360 3.06 2003.6544 2224.0809 2201.4494 2262.3062 2313.9288 2238.3374 3.06_980.2756m/z 980.2756 3.06 3771.7365 4222.3635 3426.1610 3745.7217 3783.1028 3479.3181 3.07_167.0348m/z 167.0348 3.07 4317.9969 4462.1952 4599.6278 4537.1309 4765.6165 4728.9734 C8H8O4 Homogentisic acid Homogentisic acid HMDB00130 HIGH 3.07_246.9924m/z 246.9924 3.07 10999.2030 11284.1618 11824.8771 12045.2862 12324.5594 12449.7610 3.07_260.0286m/z 260.0286 3.07 1364.3453 1358.6565 1350.0154 1294.8451 1316.3876 1398.3876 3.07_262.0069m/z 262.0069 3.07 1408.5014 1444.9182 1471.0671 1432.1267 1461.0021 1443.7388 3.07_348.0693m/z 348.0693 3.07 11550.0071 8975.6016 10308.5848 10170.6841 10087.4970 9874.0067 3.07_394.0711m/z 394.0711 3.07 1107.7550 924.1735 1011.5872 991.2660 989.0438 981.1847 3.07_471.0251m/z 471.0251 3.07 2022.7516 1673.3215 1885.3377 1806.2831 1852.7243 1775.2020 3.07_524.1618m/z 524.1618 3.07 4030.8583 4064.6654 3988.1362 3969.2285 4134.0356 3961.5083 3.07_726.2026m/z 726.2026 3.07 552.2529 609.2040 582.7728 598.6482 602.9499 605.5645 3.07_789.1080m/z 789.1080 3.07 889.8951 893.8456 956.0339 886.9960 931.1634 858.5861 3.07_805.1110m/z 805.1110 3.07 2458.7191 2496.9201 2485.3129 2553.9669 2473.8856 2441.7770 3.07_847.1348m/z 847.1348 3.07 1054.5354 1122.9733 1169.6061 1071.1237 1181.4219 1087.3537 3.07_869.1220m/z 869.1220 3.07 355.1377 376.5751 384.0933 372.2152 353.5139 359.2341 3.07_899.2853m/z 899.2853 3.07 707.8253 731.6249 740.0311 709.7812 799.7151 727.9842 3.08_187.0603m/z 187.0603 3.08 233.3721 208.5129 216.6106 212.3261 237.5671 226.8816 3.08_264.0542m/z 264.0542 3.08 7887.2301 8525.6665 8234.0447 8142.6679 8711.8145 8525.1751 3.08_288.0663m/z 288.0663 3.08 725.4010 754.3373 736.8056 639.8993 719.6655 664.4458 3.08_372.0541m/z 372.0541 3.08 1733.8874 1658.8503 1697.2185 1687.6794 1718.5418 1722.6224 3.08_478.0298m/z 478.0298 3.08 610.5481 436.5230 502.4433 493.2789 506.1778 484.6478 3.08_526.0838m/z 526.0838 3.08 2487.7149 2291.2689 2353.7608 2314.5553 2415.4868 2341.9083 3.08_692.2304m/z 692.2304 3.08 17013.7584 18400.8312 17568.9896 17471.1554 18307.5724 17834.9502 3.08_714.2098m/z 714.2098 3.08 3167.7379 3048.3261 3226.3897 3133.3966 3239.6554 3190.0144 3.08_776.1639m/z 776.1639 3.08 1314.3362 1274.1597 1347.9868 1322.0924 1254.1298 1312.5652 3.08_812.1578m/z 812.1578 3.08 411.2303 445.3907 419.9961 361.3560 357.3738 356.5928 3.08_910.1794m/z 910.1794 3.08 1833.5448 1970.1227 1830.7757 1829.4485 1887.3774 1974.8862 3.09_115.0386m/z 115.0386 3.09 330.8166 319.0932 312.3894 312.0810 310.1998 303.2567 3.09_212.0018m/z 212.0018 3.09 1540.1662 1568.2775 1536.5637 1502.3718 1586.8065 1570.7755 3.09_245.0920m/z 245.0920 3.09 1155.9030 1146.2174 1166.7080 1099.2493 1114.1015 1115.2073 3.09_257.0330m/z 257.0330 3.09 350.1452 341.7365 324.8718 310.1110 307.5557 313.6580 3.09_268.0910m/z 268.0910 3.09 247.4135 229.9328 237.9875 213.0677 214.8972 195.6049 3.09_286.0357m/z 286.0357 3.09 931.2016 818.7985 816.6813 797.8660 818.7363 795.2748 3.09_290.0764m/z 290.0764 3.09 517.5386 503.9012 492.5092 495.8404 524.6888 413.1781 3.09_365.1352m/z 365.1352 3.09 18097.2011 18145.2889 18226.7231 18051.4450 18492.4227 18449.8984 3.09_422.0649m/z 422.0649 3.09 926.0998 891.1515 890.2220 840.0905 807.0413 851.3094 3.09_463.1051m/z 463.1051 3.09 2211.4652 2015.4015 2166.7488 2038.7180 2093.0988 2075.3225 3.09_485.0875m/z 485.0875 3.09 387.5082 363.1923 370.1483 311.8995 348.2272 330.9439 3.09_545.1378m/z 545.1378 3.09 2587.8109 2581.9775 2474.2291 2479.8408 2542.0499 2474.2054 3.09_547.1666m/z 547.1666 3.09 1947.5106 2050.9144 2030.1360 2110.7375 2046.6080 2068.4742 3.09_567.1254m/z 567.1254 3.09 1765.7046 1596.9638 1658.1946 1577.7961 1656.3863 1619.7776 3.09_569.1280m/z 569.1280 3.09 3095.8385 2993.3993 3053.7029 2993.8057 3073.7290 3066.6584 3.09_584.1857m/z 584.1857 3.09 957.8956 1023.0975 991.0353 1004.3358 1033.5256 1005.4533 3.09_629.1151m/z 629.1151 3.09 3271.3077 3309.1730 3276.5458 3345.6183 3348.6828 3211.4658 3.09_802.1284m/z 802.1284 3.09 514.7233 588.9527 563.1811 519.0979 606.0511 567.6762 3.09_916.1688m/z 916.1688 3.09 771.7271 949.3132 818.6491 975.1643 914.2114 923.5268 3.09_955.2066m/z 955.2066 3.09 797.7745 728.3832 784.8140 742.8577 803.8427 739.6828 3.10_144.0661m/z 144.0661 3.10 1218.5710 1136.5704 1155.7045 1211.0456 1189.7283 1169.5253 3.10_218.0484m/z 218.0484 3.10 1654.8296 1497.0058 1564.7083 1543.1760 1548.6331 1560.9967 3.10_243.9917m/z 243.9917 3.10 3639.8917 3579.2336 3666.7870 3671.0861 3754.6793 3693.3791 3.10_304.0520m/z 304.0520 3.10 1000.7448 995.6913 978.1868 975.3262 972.2104 982.5361 3.10_410.0436m/z 410.0436 3.10 3693.6517 3287.6299 3376.2315 3401.4065 3269.0100 3259.6972 3.10_594.1391m/z 594.1391 3.10 3390.9768 4815.1169 3843.9794 4194.8444 4094.2692 4019.0708 3.10_616.1217m/z 616.1217 3.10 932.1531 1061.1138 946.4602 991.9731 1032.1952 988.5447 3.10_89.0069m/z 89.0069 3.10 518.5689 470.8184 483.1392 525.7234 488.6204 504.0366 3.10_926.1518m/z 926.1518 3.10 545.7473 602.8723 572.7966 608.6400 637.5093 572.3752 3.10_943.1953m/z 943.1953 3.10 1107.2517 1152.1888 1099.5689 1114.2016 1171.8307 1118.4547 3.10_959.1803m/z 959.1803 3.10 421.1497 532.8828 518.1219 509.6002 557.1575 544.5218 3.11_146.0239m/z 146.0239 3.11 572.9183 597.8717 589.0473 602.7248 611.2623 584.3184 3.11_148.0401m/z 148.0401 3.11 5371.8045 5374.6221 5647.3917 5262.7169 5637.6247 5557.9744 C8H9NO3 2-Hydroxyphenyl methylcarbamate MEDIUM 3.11_170.0573n 151.0395 3.11 1206.4199 1175.0962 1205.0447 1140.6445 1166.5772 1171.5722 3.11_227.9966m/z 227.9966 3.11 103019.3129 103367.5704 104504.9202 102735.8678 105981.7687 106256.4427 3.11_228.1210m/z 228.1210 3.11 2909.0809 2679.4644 2710.7908 2746.5727 2908.3951 3165.9747 3.11_249.0064m/z 249.0064 3.11 2871.2703 2750.0873 2845.5075 2835.7503 2877.4464 2866.8887 3.11_274.0024m/z 274.0024 3.11 1184.4266 1252.8140 1180.4526 1147.5431 1192.4504 1165.8427 3.11_281.0562m/z 281.0562 3.11 2103.7148 2010.3420 2084.0949 2031.9268 2059.8085 2094.6916 3.11_289.0037m/z 289.0037 3.11 2083.3870 2000.5426 2102.8406 2108.9838 2156.0066 2110.7424 3.11_354.0824m/z 354.0824 3.11 2362.1807 2276.8663 2306.9813 2277.8174 2316.0750 2263.3702 3.11_395.0627m/z 395.0627 3.11 1057.2665 902.8022 969.2275 958.0429 955.1521 921.4821 3.11_478.9834m/z 478.9834 3.11 2613.3232 2462.3256 2567.8708 2606.3890 2709.1689 2673.8355 3.11_555.0935m/z 555.0935 3.11 2221.2772 2173.4387 2139.7331 2186.3685 2205.1698 2094.1160 3.11_577.0748m/z 577.0748 3.11 2733.7510 2843.9008 2720.9377 2776.3083 2824.4112 2637.2287 3.11_79.9579m/z 79.9579 3.11 291.1997 285.4953 285.0137 285.2300 298.2182 290.6239 3.11_80.9655m/z 80.9655 3.11 132.6558 103.4648 127.2821 129.4334 125.6633 134.6446 3.11_823.1405m/z 823.1405 3.11 626.0380 865.7138 676.8292 737.9894 816.9117 725.1992 3.11_828.1133m/z 828.1133 3.11 696.9802 769.1049 725.2496 748.7594 691.9898 708.0369 3.11_920.1404m/z 920.1404 3.11 462.5040 564.7881 509.5249 489.9606 522.1708 504.8296 3.12_142.0261n 141.0189 3.12 410.6079 421.9075 403.4961 443.7578 423.9706 417.5151 3.12_271.0908m/z 271.0908 3.12 353.4985 364.7793 323.7129 338.3430 379.8003 341.5350 3.12_296.0435m/z 296.0435 3.12 869.6827 873.9504 872.4069 830.8702 881.2336 845.8720 3.12_357.9545m/z 357.9545 3.12 577.8813 433.3213 513.3868 458.4741 504.8353 513.7589 3.12_426.0686m/z 426.0686 3.12 777.4433 710.8207 751.7800 731.9611 720.1443 729.1334 3.12_560.0903m/z 560.0903 3.12 1595.3848 1511.8015 1496.9411 1495.8934 1547.8740 1481.6893 3.13_153.0187m/z 153.0187 3.13 3013.8537 3038.8309 3072.4479 3018.6923 3107.1312 3057.5237 3.13_188.9855m/z 188.9855 3.13 247.1387 295.0232 290.8716 255.3992 271.7007 293.4280 3.13_220.9754m/z 220.9754 3.13 6812.1662 7228.2920 7163.0163 6891.7489 7123.0238 7044.6874 3.13_232.9754m/z 232.9754 3.13 6693.9303 7653.6675 7149.5894 6914.3592 7179.8675 7202.0791 3.13_325.1064m/z 325.1064 3.13 762.9356 798.0148 804.9095 776.1397 784.9084 748.3052 3.13_359.1564m/z 359.1564 3.13 150.2702 170.9939 156.0377 162.6944 171.5267 156.9509 3.13_482.1466m/z 482.1466 3.13 2431.0969 2421.5639 2430.3557 2445.1720 2409.6601 2334.9607 3.13_622.1606m/z 622.1606 3.13 1888.5683 1787.1487 1849.1471 1838.7585 1827.8301 1843.6921 3.14_177.0755m/z 177.0755 3.14 182.1054 217.6902 191.6636 205.1714 210.4719 196.7673 3.14_296.0988n 277.0809 3.14 2958.5584 2954.6512 2958.1022 2957.8603 2920.9642 2917.1932 3.14_317.0767m/z 317.0767 3.14 1738.0102 1615.0064 1710.3747 1701.0839 1680.0893 1644.8168 3.14_345.0647m/z 345.0647 3.14 1562.2154 1628.7938 1582.8845 1545.9575 1571.3514 1565.9022 3.15_121.0313m/z 121.0313 3.15 389.3437 422.6264 391.4988 418.8729 389.6238 413.3764 3.15_127.0397m/z 127.0397 3.15 120.3538 128.5771 126.4193 110.7386 138.4184 113.5194 C6H10O4 Monomethyl glutaric acid Monomethyl glutaric acid HMDB00858 HIGH 3.15_188.0916m/z 188.0916 3.15 785.3192 810.4774 786.5111 789.3921 781.4556 747.4936 3.15_250.0745m/z 250.0745 3.15 1671.5947 1725.2999 1644.1686 1686.5623 1653.5028 1642.6372 3.15_337.0429m/z 337.0429 3.15 701.3003 691.9091 651.9978 633.7929 664.8325 630.8002 3.15_545.1851m/z 545.1851 3.15 618.8995 651.6410 672.9748 664.4606 666.0046 679.6787 3.15_591.2100m/z 591.2100 3.15 939.0071 1025.6192 947.1459 958.6083 995.9636 966.5530 3.15_886.3363m/z 886.3363 3.15 254.3445 470.7131 332.0268 314.0928 400.5090 379.7354 3.16_147.0654m/z 147.0654 3.16 1455.0528 1407.0225 1484.9914 1636.5010 1486.1543 1479.3013 3.16_187.0603m/z 187.0603 3.16 519.5436 491.7724 516.7210 528.6251 524.4293 537.4662 3.16_210.0461m/z 210.0461 3.16 1309.2143 1281.2473 1400.2645 1373.6638 1326.3383 1314.5025 3.16_512.0754m/z 512.0754 3.16 1772.3430 1946.2349 1841.5558 1830.0741 1911.5662 1891.5523 3.16_536.1122m/z 536.1122 3.16 1628.1099 1819.3736 1734.4544 1682.6955 1742.9738 1786.6370 3.17_108.0203m/z 108.0203 3.17 94.4425 117.0793 98.2161 100.8381 110.1641 109.9254 3.17_110.0282m/z 110.0282 3.17 138.9567 188.5485 171.4187 167.4089 149.7543 141.8657 3.17_151.0258m/z 151.0258 3.17 1960.6504 2089.2712 1990.6683 1947.8190 2031.0600 1988.5868 C5H4N4O2 Oxypurinol Oxypurinol HMDB00786 MEDIUM 3.17_199.0057m/z 199.0057 3.17 507.5970 375.2824 443.0792 466.0463 436.9961 440.7573 3.17_202.0155m/z 202.0155 3.17 2082.3321 2037.5867 2212.2158 2123.1659 2200.2618 2159.7255 3.17_283.0681m/z 283.0681 3.17 11560.6475 12430.5395 12106.4317 12044.5990 12189.1674 12131.0211 3.17_313.0346m/z 313.0346 3.17 904.9814 863.5599 873.5772 806.3780 860.2738 861.7835 3.17_328.9902m/z 328.9902 3.17 608.9008 609.6967 652.6427 643.2091 650.9847 629.7773 3.17_379.1597m/z 379.1597 3.17 3116.7064 3318.2741 3231.1327 3221.6855 3291.7202 3284.5311 3.17_962.1403m/z 962.1403 3.17 2147.0448 2839.7470 2587.8278 2496.6723 2546.3757 2651.3475 3.18_139.0389m/z 139.0389 3.18 307.1310 338.7163 367.8632 347.6577 348.6732 355.6004 3.18_185.9988m/z 185.9988 3.18 648.8808 626.8613 727.5468 680.4036 675.6576 676.5413 3.18_216.0327m/z 216.0327 3.18 415.8978 420.5031 431.6536 373.6640 409.0070 407.1016 3.18_235.0533m/z 235.0533 3.18 359.8390 355.7487 344.0057 311.8085 299.4093 310.4654 C11H12N2O2S "(2E)-3-Benzyl-2-(nitromethylidene)-1,3-thiazolidine" MEDIUM 3.18_287.0665m/z 287.0665 3.18 1594.8766 1466.5577 1571.7296 1489.1871 1554.7148 1534.8807 3.18_298.0423m/z 298.0423 3.18 2776.3290 2861.4600 2815.6514 2721.7614 2769.4746 2715.8451 3.18_308.0452m/z 308.0452 3.18 807.3473 756.0651 843.4158 815.7036 822.4685 796.1398 3.18_334.1018m/z 334.1018 3.18 430.4184 401.1356 409.8635 437.7404 401.0886 441.8514 3.18_446.1257m/z 446.1257 3.18 3874.6794 3817.6933 3750.3650 3775.0243 3802.2319 3823.8634 3.18_480.5647m/z 480.5647 3.18 307.0465 447.2292 371.3431 369.4560 361.1202 374.9978 3.18_488.5624m/z 488.5624 3.18 197.9506 270.0272 244.1613 207.9895 219.3867 267.5847 3.19_135.0443m/z 135.0443 3.19 191.1628 194.6177 212.8128 205.7793 205.8902 207.9303 3.19_170.0530m/z 170.0530 3.19 215.3410 228.0736 240.2417 249.5671 241.0571 240.3110 3.19_173.0918m/z 173.0918 3.19 429.3446 473.0298 459.5811 465.8064 480.0622 461.6512 3.19_265.9802m/z 265.9802 3.19 260.9971 234.1346 263.3006 244.3800 252.2352 231.3985 3.19_322.0842m/z 322.0842 3.19 1016.7077 1049.0695 1036.2183 1035.7680 1040.3327 1010.7227 3.19_409.0446m/z 409.0446 3.19 1756.6039 1814.2166 1735.2142 1781.2737 1782.5210 1836.0461 3.19_434.1683m/z 434.1683 3.19 547.9301 670.3216 585.1427 553.4597 599.2714 584.7115 3.21_117.0553m/z 117.0553 3.21 993.3190 835.6421 917.7347 901.4870 900.0789 891.2788 C5H10O3 2-Hydroxy-2-methylbutyric acid 2-hydroxy-2-methyl-butyric acid HMDB01987 MEDIUM 3.21_125.0463m/z 125.0463 3.21 435.1598 425.2309 459.4550 449.7394 455.3560 446.9624 3.21_179.0341m/z 179.0341 3.21 707.1426 671.6140 755.2037 742.1984 736.6686 725.6000 C9H10O5 Vanillylmandelic acid Vanillylmandelic acid HMDB00291 HIGH 3.21_185.0419m/z 185.0419 3.21 426.4023 334.1948 380.2541 435.4753 415.3233 418.4651 3.21_239.0774m/z 239.0774 3.21 1364.1292 1200.4578 1334.0333 1286.5218 1275.8698 1284.7290 3.21_243.1340m/z 243.1340 3.21 1369.3247 1308.2721 1259.8776 1337.0631 1323.6001 1349.5950 3.21_292.0856m/z 292.0856 3.21 692.3058 725.6624 708.2873 720.1669 698.4948 696.7374 3.21_484.0861m/z 484.0861 3.21 988.1887 1035.9874 965.7086 1012.9525 1035.0076 1033.9949 3.22_128.0351m/z 128.0351 3.22 1115.9888 1142.4683 1095.0576 1113.4332 1121.1481 1109.3706 C5H7NO3 Pyrrolidonecarboxylic acid Pyroglutamic acid HMDB00805 MEDIUM 3.22_201.0032m/z 201.0032 3.22 166.4516 111.2820 155.3649 135.9042 163.7909 151.1849 3.22_216.9804m/z 216.9804 3.22 572.9807 430.0509 538.1509 452.7656 495.4501 486.6168 3.22_237.0165m/z 237.0165 3.22 509.1537 421.6307 468.7881 442.6123 446.1441 460.8781 3.22_246.1205n 245.1136 3.22 3942.6124 4171.7034 4070.5404 4126.5996 4181.0451 4041.9814 3.22_257.0077m/z 257.0077 3.22 531.3133 398.2082 510.7179 444.1945 469.2206 447.4455 3.22_259.0763m/z 259.0763 3.22 879.4281 648.8014 820.4449 740.1105 778.1942 721.7361 3.22_267.0938m/z 267.0938 3.22 1827.8329 1804.0297 1902.7544 1792.2398 1849.3698 1889.3693 3.22_276.1178n 275.0662 3.22 3791.2242 4192.4761 3942.3149 3657.0675 3795.0552 3657.7868 3.22_311.1591m/z 311.1591 3.22 388.5614 319.3082 362.2855 401.0306 350.5372 381.0086 3.22_403.1280m/z 403.1280 3.22 346.4040 316.4907 322.6369 343.5313 331.6511 305.2002 3.22_517.0899m/z 517.0899 3.22 1567.4323 1457.6937 1485.6733 1511.5225 1489.4690 1451.3209 3.23_199.9834m/z 199.9834 3.23 119.9284 91.5981 109.9774 105.0649 114.7034 109.7251 3.23_260.0228m/z 260.0228 3.23 2850.5789 2772.1092 2806.9584 2654.9486 2722.0756 2670.0413 3.23_305.0859m/z 305.0859 3.23 1273.4935 1084.2161 1238.7564 1284.6180 1278.1426 1245.8305 3.23_338.1171m/z 338.1171 3.23 2604.9939 2746.9907 2726.6680 2733.9255 2677.7533 2651.4354 C20H20FNO4 Cyhalofop-butyl MEDIUM 3.23_387.1126m/z 387.1126 3.23 636.7389 567.7326 609.4125 647.7343 589.8335 601.2805 3.23_466.1735m/z 466.1735 3.23 828.8046 799.6889 835.1444 827.6214 882.8761 819.8344 3.24_122.0355m/z 122.0355 3.24 888.0878 851.7219 925.0685 893.1889 861.1140 885.6844 3.24_165.0411m/z 165.0411 3.24 37909.3877 35052.4315 38440.8705 36539.8878 37144.0408 38268.3228 C6H6N4O2 7-Methylxanthine 7-Methylxanthine HMDB01991 HIGH 3.24_260.1396m/z 260.1396 3.24 261.6281 304.3256 301.2682 276.3886 300.6354 284.9310 C14H21N3O3 Karbutilate MEDIUM 3.24_335.0602m/z 335.0602 3.24 491.9481 416.5542 446.5928 456.8353 450.4733 453.5776 3.24_353.0722m/z 353.0722 3.24 1984.5204 1823.9946 2022.5262 1989.2049 1990.6800 2089.9005 3.24_360.0934m/z 360.0934 3.24 958.1771 951.1182 970.6459 935.8068 977.3483 933.8250 3.24_486.1231m/z 486.1231 3.24 1025.1173 1059.6432 996.1195 987.1564 1010.8321 986.7905 3.24_501.0803m/z 501.0803 3.24 623.1650 585.3173 641.2395 587.4966 625.8818 597.8917 3.25_145.0554m/z 145.0554 3.25 68.5005 52.9011 60.5799 60.5904 55.8221 65.1263 3.25_161.0448m/z 161.0448 3.25 215.9530 221.7506 213.5254 236.3887 243.4441 246.3901 C6H12O6 D-Glucose Glucose 4167 MEDIUM 3.25_164.0709m/z 164.0709 3.25 1968.4227 1590.9273 1912.6124 1786.2867 1946.4118 1952.9553 3.25_188.0918m/z 188.0918 3.25 550.3145 512.1470 556.3714 497.3133 543.6432 551.5790 3.25_213.0426m/z 213.0426 3.25 791.6818 793.1266 845.7746 810.7846 830.4803 886.9684 3.25_216.0850n 197.0672 3.25 22644.3506 19920.7630 23114.1334 21839.3552 22282.1586 22154.9839 3.25_253.0248m/z 253.0248 3.25 343.8596 285.7959 333.1122 323.2093 349.8767 343.0141 3.25_263.0224m/z 263.0224 3.25 1209.3003 1235.7536 1286.8263 1285.3959 1295.6981 1336.5788 3.25_340.0671m/z 340.0671 3.25 5866.9182 5839.1067 5929.7176 5853.3223 5903.3565 5776.9441 3.26_173.0442m/z 173.0442 3.26 158.2588 101.7493 150.4621 143.9397 151.9060 168.0895 3.26_242.0662m/z 242.0662 3.26 572.8458 489.1630 539.3786 472.7270 514.8477 537.9549 3.26_269.0234m/z 269.0234 3.26 396.1010 352.2583 389.2261 388.6888 370.7463 398.9206 3.26_370.0607m/z 370.0607 3.26 1388.4836 1294.2568 1344.5555 1322.5431 1298.4083 1293.0891 3.26_418.0680m/z 418.0680 3.26 1776.6594 1803.1143 1800.3967 1792.8978 1780.9173 1823.3964 3.27_123.0550m/z 123.0550 3.27 822.6770 866.1159 844.3274 731.0760 803.3882 721.7445 3.27_251.9935m/z 251.9935 3.27 1315.7310 999.2660 1185.1508 1122.6485 1124.1898 1116.2584 3.27_349.9651m/z 349.9651 3.27 699.5191 533.2178 652.1371 582.4604 615.7373 606.5402 3.27_365.0180m/z 365.0180 3.27 8088.9069 8707.0350 8463.5378 8469.5807 8666.7264 8631.1575 3.27_420.0516m/z 420.0516 3.27 1016.4068 905.8879 961.4810 905.9129 931.1679 877.4795 3.27_766.1231m/z 766.1231 3.27 3985.3396 4527.5962 4303.8503 4321.6932 4333.8761 4289.8963 3.28_107.0375m/z 107.0375 3.28 1897.2095 1998.9505 2054.8663 1915.9436 2035.2533 2003.1496 3.28_118.0298m/z 118.0298 3.28 390.7203 377.5757 396.0259 409.7821 408.8610 380.5373 C7H5NO Phenyl isocyanate 53806 MEDIUM 3.28_134.0245m/z 134.0245 3.28 424.1189 415.0344 423.1587 423.3341 416.3417 400.6784 C7H7NO3 3-Hydroxyanthranilic acid 3-Hydroxyanthranilic acid HMDB01476 HIGH 3.28_151.0629n 150.0559 3.28 51575.7652 55048.4306 56337.8882 52902.9742 56400.4366 55071.0280 C8H9NO2 Acetaminophen Acetaminophen 2386 HIGH 3.28_230.0143m/z 230.0143 3.28 388905.9249 385378.9902 398460.4106 391433.0360 402717.1558 401693.8062 3.28_230.0896m/z 230.0896 3.28 3081.1339 3420.9500 3218.3150 3143.5379 3071.8166 3076.2875 3.28_230.1374m/z 230.1374 3.28 16091.7337 16389.5118 15902.4021 14686.3339 15825.1832 16866.5208 3.28_230.1772m/z 230.1772 3.28 3860.9847 4382.3641 3481.8265 1890.4447 2167.6995 2003.5223 3.28_230.2165m/z 230.2165 3.28 5255.9913 6099.1302 4923.4438 5490.9781 5166.5597 4579.1265 3.28_309.9692m/z 309.9692 3.28 552.8230 610.4139 549.0123 602.6849 574.5370 606.8361 3.28_313.9645m/z 313.9645 3.28 1210.1929 852.8298 1082.9890 1034.0186 1001.1367 1010.5112 3.28_359.9698m/z 359.9698 3.28 1111.7743 714.2688 914.9899 839.6015 830.5434 854.8021 3.28_461.0318m/z 461.0318 3.28 2525.2596 3148.6404 2670.8763 2879.9735 2816.5241 2882.2693 3.28_483.0147m/z 483.0147 3.28 28678.7410 26924.8132 28345.0162 27939.5340 28332.4380 28242.0878 3.28_544.9851m/z 544.9851 3.28 1839.8364 1432.0973 1722.6933 1689.3187 1661.9199 1655.6056 3.28_551.0170m/z 551.0170 3.28 695.0032 556.1339 650.2053 642.0739 602.6603 640.2534 3.28_560.9605m/z 560.9605 3.28 925.5799 755.2966 884.9512 856.8993 852.2354 820.3334 3.28_618.0248m/z 618.0248 3.28 1931.3475 1786.2719 1865.7168 1836.8633 1871.3441 1867.3500 3.28_667.0786m/z 667.0786 3.28 3101.5784 3243.3590 3146.8526 3191.1319 3182.7297 3227.9372 3.28_673.0431m/z 673.0431 3.28 792.8746 755.8624 794.2511 776.2531 785.5875 764.5253 3.28_705.1627m/z 705.1627 3.28 772.0524 1014.4649 878.3968 855.4628 883.1114 868.7987 3.28_714.0321m/z 714.0321 3.28 909.5462 946.6588 928.7957 957.3353 932.4330 944.3534 3.28_879.1125m/z 879.1125 3.28 560.7500 782.3378 636.0341 764.0331 727.6075 755.2295 3.28_910.0417m/z 910.0417 3.28 598.8465 684.1908 682.1610 719.4004 792.9089 672.3137 3.28_920.0388m/z 920.0388 3.28 472.9797 436.5506 451.6508 483.7549 441.4893 500.6376 3.28_992.0565m/z 992.0565 3.28 769.1185 913.9177 782.2586 864.2309 933.1974 879.2577 3.29_230.4287m/z 230.4287 3.29 3006.7989 2982.9794 3065.0466 3098.1126 3134.7284 3166.6366 3.29_729.9993m/z 729.9993 3.29 6479.6516 6460.3744 6688.1063 6817.1856 7004.1700 7092.9275 3.29_745.9722m/z 745.9722 3.29 1118.8940 1064.7959 1124.4679 1135.1208 1105.6703 1093.5379 3.29_755.0345n 736.0166 3.29 4043.9742 3689.6315 3886.6972 3907.5930 3931.1237 3916.4730 3.29_961.0332m/z 961.0332 3.29 266.8242 265.8715 270.2276 328.5090 278.4153 282.5984 3.29_967.0352m/z 967.0352 3.29 815.0344 796.6168 813.7898 825.0297 825.3066 790.6880 3.29_983.0028m/z 983.0028 3.29 2569.5669 2646.3644 2726.6963 2710.9363 2783.4734 2874.8471 3.29_989.0181m/z 989.0181 3.29 1298.5579 1218.6124 1299.1632 1285.7740 1386.6109 1384.8940 3.30_420.0293m/z 420.0293 3.30 754.1302 696.6971 752.0373 754.4216 752.8026 752.7256 3.30_688.9736m/z 688.9736 3.30 852.0994 836.8421 880.8680 903.5762 857.5347 890.5879 3.30_894.0248m/z 894.0248 3.30 541.1332 536.3161 615.6434 569.3342 594.3890 628.6149 3.31_109.0291m/z 109.0291 3.31 25014.6652 24906.5258 25512.4425 24797.3283 25382.2792 25094.4988 C6H6O2 Hydroquinone Hydroquinone 17594 HIGH 3.31_188.9865m/z 188.9865 3.31 208309.9046 203396.2947 214758.3865 206787.7085 214621.2055 213067.5187 3.31_189.0990m/z 189.0990 3.31 7068.9970 6790.4640 6997.8835 6413.0007 6947.1422 7426.9611 3.31_189.1721m/z 189.1721 3.31 1733.0301 2481.1748 1696.9870 1786.7717 1723.8974 1438.4264 3.31_189.3607m/z 189.3607 3.31 1166.8021 1371.5038 1303.3650 1242.2944 1300.5437 1304.4724 3.31_441.9884m/z 441.9884 3.31 4769.0349 4303.9360 4639.4193 4580.2838 4547.5078 4541.2660 3.31_455.9980m/z 455.9980 3.31 888.1870 717.7095 814.2309 798.9888 807.9066 786.5322 3.31_457.9535m/z 457.9535 3.31 1169.4275 1023.9743 1128.8429 1087.0270 1115.5779 1104.7983 3.31_527.0042m/z 527.0042 3.31 3970.1668 4107.8786 4033.2296 4097.8545 4054.1643 4086.0043 3.31_773.9906m/z 773.9906 3.31 853.1233 875.8152 917.5184 913.4538 909.1274 923.3168 3.31_780.0235m/z 780.0235 3.31 622.5237 676.1923 661.8725 691.4939 689.2723 639.0183 3.31_79.9579m/z 79.9579 3.31 1500.0161 1423.8671 1505.8586 1460.1059 1468.7840 1456.1431 3.31_941.9880m/z 941.9880 3.31 445.8972 466.3164 446.7458 502.0465 508.8688 416.0475 3.32_189.0260m/z 189.0260 3.32 1145.0723 933.1077 1017.4735 973.3305 994.2984 928.4162 3.32_272.9380m/z 272.9380 3.32 737.3111 573.3500 690.5859 636.1112 628.6529 596.8666 3.32_274.0020m/z 274.0020 3.32 40557.0183 42428.4913 41479.7770 40936.5705 41867.8593 41845.1315 3.33_121.0290m/z 121.0290 3.33 52.8857 63.6620 74.1810 65.8101 63.7401 84.9319 3.33_153.0190m/z 153.0190 3.33 2218.6356 2192.5923 2259.6802 2240.9419 2133.5697 2225.9387 3.33_203.0011m/z 203.0011 3.33 963.9892 915.0866 925.2153 895.6206 934.6395 919.0070 3.33_232.9744m/z 232.9744 3.33 2740.6894 2840.0731 2899.0691 2904.6436 2953.0179 3041.1421 3.33_270.9779m/z 270.9779 3.33 483.9817 392.9953 427.2933 439.6257 420.7219 416.8138 3.33_299.0704m/z 299.0704 3.33 744.5837 668.4477 711.3667 691.7688 697.6643 683.2022 3.33_342.0819m/z 342.0819 3.33 948.5799 941.3221 942.8108 851.0070 905.9778 873.9507 3.33_357.9542m/z 357.9542 3.33 466.8522 332.0771 394.9376 355.9025 357.2930 419.6370 3.33_709.1498m/z 709.1498 3.33 554.2987 564.7200 545.1690 537.6072 534.7514 539.9867 3.33_753.1632m/z 753.1632 3.33 372.9663 454.9409 387.2241 395.6265 444.7667 431.1193 3.33_758.1264m/z 758.1264 3.33 455.2447 515.8073 499.4138 523.3813 464.4258 533.8532 3.34_145.0501m/z 145.0501 3.34 156.5010 138.6400 136.3519 144.3916 139.7277 132.8388 C6H10O4 Monomethyl glutaric acid Monomethyl glutaric acid HMDB00858 MEDIUM 3.34_236.0105m/z 236.0105 3.34 482.3023 461.3843 493.9015 434.9799 447.2478 448.8096 3.34_295.9842m/z 295.9842 3.34 2194.8665 1714.9694 1968.6639 1911.6643 1851.9298 1931.2810 3.34_296.0991m/z 296.0991 3.34 1461.4025 1410.6961 1503.9576 1462.1886 1434.3195 1436.2117 3.34_362.9757m/z 362.9757 3.34 555.1915 431.7989 531.4527 480.5654 471.6086 446.1519 3.35_120.0222m/z 120.0222 3.35 44.5298 42.0990 44.3673 39.7713 48.0881 43.0612 3.35_187.0044m/z 187.0044 3.35 490.3533 387.0692 504.5198 472.8917 467.5468 485.3878 3.35_202.0179m/z 202.0179 3.35 87.9344 85.0355 91.8182 76.3873 82.5523 82.8026 3.35_287.0405m/z 287.0405 3.35 765.3116 716.1816 748.3056 667.8824 682.3424 659.5070 3.35_308.0395m/z 308.0395 3.35 291.2840 296.0233 280.5712 222.0726 228.2428 256.4292 3.36_127.0395m/z 127.0395 3.36 667.1139 648.9917 659.6517 647.3654 646.4818 652.9648 C6H10O4 Methylglutaric acid Methylglutaric acid HMDB00752 HIGH 3.36_179.0012m/z 179.0012 3.36 718.9025 644.6030 689.2629 665.6228 654.1461 678.9273 3.36_198.0402m/z 198.0402 3.36 1900.8382 1779.4468 1864.4872 1863.5342 1866.8573 1844.5510 3.36_206.9964m/z 206.9964 3.36 37892.7481 37091.3571 37699.4852 37201.6710 38324.1532 38244.0601 3.36_350.0536m/z 350.0536 3.36 3284.5381 3127.8626 3154.8844 3042.8040 3219.5135 3070.3831 3.36_361.0263m/z 361.0263 3.36 833.3794 786.3206 786.2744 827.2629 770.3843 790.8761 3.36_384.0284m/z 384.0284 3.36 556.4886 541.9334 520.8822 515.0443 511.1750 535.4285 3.36_504.0055m/z 504.0055 3.36 1617.3327 1566.4813 1634.6447 1633.0559 1620.5489 1599.4892 3.36_80.9654m/z 80.9654 3.36 552.1569 517.7013 539.6694 557.3111 540.1428 515.6919 3.37_131.0344m/z 131.0344 3.37 1192.7232 1039.9110 1114.9963 1168.9335 1114.9488 1081.5952 C5H8O4 Methylsuccinic acid Methylsuccinic acid HMDB01844 HIGH 3.37_213.0430m/z 213.0430 3.37 728.5783 721.1849 697.5232 709.4230 751.3812 745.6909 3.37_214.9866m/z 214.9866 3.37 536.5735 440.8505 530.0092 451.8919 538.9633 492.3380 3.37_322.0682m/z 322.0682 3.37 1030.9554 995.3509 986.8586 1014.9612 1029.9477 954.7500 3.37_389.0652m/z 389.0652 3.37 1320.7875 1231.6985 1306.3522 1349.6380 1308.5634 1279.2236 3.37_449.0027m/z 449.0027 3.37 674.0360 627.0542 662.9541 664.0481 664.0463 655.5102 3.37_87.0452m/z 87.0452 3.37 319.0435 279.0505 328.2875 331.0346 301.6920 309.0355 C4H8O2 Butyric acid Butyric acid 30772 MEDIUM 3.38_139.0391m/z 139.0391 3.38 1146.8932 1072.7330 1117.2679 1064.8749 1104.8655 1090.3161 C7H10O4 Succinylacetone Succinylacetone HIGH 3.38_203.9729m/z 203.9729 3.38 346.6164 293.4557 335.9141 306.7274 324.7864 320.5196 3.38_218.9970m/z 218.9970 3.38 16927.0706 18580.7665 17519.5350 14991.1142 16494.7702 15419.2671 3.38_220.0645m/z 220.0645 3.38 343.9314 344.1203 330.6755 376.7254 325.4196 324.6209 3.38_235.0811m/z 235.0811 3.38 241.7439 243.3535 244.2454 239.5589 257.0160 237.1287 3.38_277.0826m/z 277.0826 3.38 2583.2633 2581.6460 2600.2915 2532.7028 2579.6738 2542.0038 3.38_560.0868m/z 560.0868 3.38 507.6741 501.7825 547.9831 483.0176 536.6454 504.3560 3.39_216.0304m/z 216.0304 3.39 470.4529 472.9199 471.1998 434.7250 422.6546 402.4704 3.39_241.9756m/z 241.9756 3.39 820.9611 740.1872 816.7993 803.7398 781.6008 766.2065 3.39_309.1112m/z 309.1112 3.39 1131.4708 1251.1069 1177.7073 1184.7895 1191.2015 1207.5317 3.39_334.1016m/z 334.1016 3.39 1615.5988 1612.9341 1651.6732 1578.3341 1542.0602 1552.5872 3.39_418.0469m/z 418.0469 3.39 774.3370 718.7009 749.9846 713.1522 723.7609 721.0730 3.40_164.0309m/z 164.0309 3.40 299.3399 247.3654 266.9133 263.5001 268.3921 279.7296 3.40_165.0409m/z 165.0409 3.40 44794.3831 41586.8592 43921.7923 42859.4551 43549.9846 44031.1046 C6H6N4O2 7-Methylxanthine 7-Methylxanthine HMDB01991 MEDIUM 3.40_209.0561m/z 209.0561 3.40 4191.0687 4077.2866 4198.1999 4127.1239 4183.1066 4200.3963 C9H12N2O5 Deoxyuridine Deoxyuridine HMDB00012 MEDIUM 3.40_281.0182m/z 281.0182 3.40 463.7276 402.0375 388.5478 351.4954 354.5176 321.2429 3.40_294.9989m/z 294.9989 3.40 1916.1677 1484.3882 1777.0666 1746.2044 1703.1367 1764.8123 3.40_353.0722m/z 353.0722 3.40 1956.6122 1791.4744 1866.4593 1809.9900 1899.6473 1903.2201 3.41_101.0241m/z 101.0241 3.41 153.0283 175.1118 176.0190 169.9918 177.3590 181.2884 3.41_250.0177m/z 250.0177 3.41 634.8022 604.1931 602.8350 599.4795 592.4154 601.2707 3.41_346.0854m/z 346.0854 3.41 726.3272 707.2881 728.0441 697.2218 695.4030 690.0948 3.41_99.0447m/z 99.0447 3.41 101.8494 113.5600 112.8310 128.0127 117.3673 114.1627 C5H10O3 2-Hydroxy-2-methylbutyric acid 2-hydroxy-2-methyl-butyric acid HMDB01987 MEDIUM 3.43_246.0418m/z 246.0418 3.43 946.4898 870.3603 909.0737 904.5104 909.4655 908.0062 3.43_254.0679m/z 254.0679 3.43 411.7404 400.8843 386.2361 364.2869 370.9572 385.6044 3.43_288.0538m/z 288.0538 3.43 403.5111 387.7873 416.6109 446.9459 446.7695 432.6348 3.43_495.6732m/z 495.6732 3.43 118.8657 114.2017 139.2917 126.4102 126.8795 115.8353 3.43_992.3551m/z 992.3551 3.43 2394.7181 2881.3977 2587.7129 2710.0077 2712.9255 2781.1934 3.44_134.0238m/z 134.0238 3.44 206.0891 199.0940 195.8015 169.2867 194.1677 179.1302 C7H7NO3 3-Hydroxyanthranilic acid 3-Hydroxyanthranilic acid HMDB01476 HIGH 3.44_137.0242m/z 137.0242 3.44 6233.3871 6419.3969 6377.6582 6174.0560 6335.7314 6288.8350 C7H6O3 4-Hydroxybenzoic acid 4-Hydroxybenzoic acid HMDB00500 HIGH 3.44_140.0175m/z 140.0175 3.44 279.3768 278.5811 288.0089 267.7438 281.6088 265.8097 3.44_149.0464m/z 149.0464 3.44 1593.4327 1404.1307 1489.2459 1480.0965 1491.2628 1434.9261 C5H10O5 D-Xylose Xylose 53455 MEDIUM 3.44_171.0648m/z 171.0648 3.44 156.1829 164.7529 177.2016 172.0530 150.3441 162.4899 3.44_177.0309m/z 177.0309 3.44 462.8833 454.1944 451.8606 383.8948 382.4810 376.6136 3.44_180.0120m/z 180.0120 3.44 838.9242 815.0597 878.3784 832.0187 837.2399 834.2042 3.44_182.0278m/z 182.0278 3.44 9723.1741 9644.3926 9965.0210 9383.2890 9771.0352 9609.0603 3.44_199.0057m/z 199.0057 3.44 1617.5082 1378.7654 1515.3374 1474.2667 1481.4664 1450.4315 3.44_237.9649m/z 237.9649 3.44 217.4221 158.8514 238.3758 168.8558 220.7441 179.6062 3.44_269.0593m/z 269.0593 3.44 2606.4800 2679.6623 2606.5318 2564.0647 2591.5078 2564.8878 3.44_282.9910m/z 282.9910 3.44 1032.8961 936.0338 1002.0131 1001.1864 948.0665 956.2650 3.44_291.0416m/z 291.0416 3.44 1688.9092 1463.1654 1611.0269 1569.6181 1522.8408 1524.6460 3.44_293.0869m/z 293.0869 3.44 2392.7499 2536.4979 2464.3496 2448.6679 2524.2201 2530.8597 3.44_338.1165m/z 338.1165 3.44 3037.3375 3077.3503 3034.2349 3055.6960 3047.3646 3079.1478 C20H20FNO4 Cyhalofop-butyl MEDIUM 3.44_353.0115m/z 353.0115 3.44 654.0083 480.1140 554.4565 555.3800 569.9918 544.9005 3.44_381.1058m/z 381.1058 3.44 2636.4653 2692.1107 2645.2817 2666.4582 2628.9843 2641.1717 3.44_561.1029m/z 561.1029 3.44 1586.9159 1576.9826 1567.5860 1568.4348 1580.7545 1504.3578 3.45_172.9975m/z 172.9975 3.45 2194.5130 2331.8915 2187.2314 2188.8151 2235.6870 2209.1451 3.45_216.9803m/z 216.9803 3.45 55065.6071 54167.9633 55563.8892 55631.7052 56753.9280 57275.8265 3.45_217.1018m/z 217.1018 3.45 384.0335 510.4493 347.6513 329.5085 365.8784 394.9257 3.45_238.9680m/z 238.9680 3.45 260.1891 236.0932 287.0982 237.6368 257.2885 228.8566 3.45_456.9510m/z 456.9510 3.45 373.9083 398.1463 396.4415 394.0753 367.6730 371.5785 3.45_93.0349m/z 93.0349 3.45 804.1643 804.6857 811.3577 781.8920 799.5439 764.0666 C6H6O Phenol Phenol 15882 MEDIUM 3.45_960.3760m/z 960.3760 3.45 496.9307 674.2280 575.5081 574.7696 587.0759 615.4116 3.46_125.0246m/z 125.0246 3.46 6210.1313 5644.4266 6025.1666 5843.2226 5794.7069 5825.1926 C6H8O4 3-Methylglutaconic acid 37245 HIGH 3.46_133.0299m/z 133.0299 3.46 142.9453 152.7610 162.8650 141.1750 153.6948 158.8115 C8H8O3 p-Hydroxyphenylacetic acid P-Hydroxyphenylacetic acid HMDB00020 MEDIUM 3.46_142.0501m/z 142.0501 3.46 215.7600 197.2238 243.5905 225.7716 211.8676 243.1847 3.46_159.0653m/z 159.0653 3.46 262.9991 234.4470 263.3343 243.3289 204.1303 241.2259 3.46_186.0412m/z 186.0412 3.46 311.1835 299.7052 305.6442 277.4908 282.7694 295.5918 3.46_204.9804m/z 204.9804 3.46 26858.3454 24469.5054 26594.8851 25266.6376 25762.2965 25776.8697 3.46_219.0764m/z 219.0764 3.46 374.5174 341.8201 345.0509 379.4261 359.3818 373.9226 3.46_262.0745m/z 262.0745 3.46 385.9163 456.3902 417.6278 439.4146 401.5638 416.2608 3.46_263.0198m/z 263.0198 3.46 1759.1529 1644.7273 1700.4579 1710.6283 1674.8438 1688.9525 3.46_470.1068m/z 470.1068 3.46 524.4777 505.3842 490.8385 468.6775 485.2379 495.4767 3.47_394.1330m/z 394.1330 3.47 1605.6883 1757.4328 1629.2820 1606.7686 1591.5632 1626.8269 3.47_779.2326m/z 779.2326 3.47 713.6753 744.5696 742.7349 718.9014 784.3677 753.2233 3.48_145.0496m/z 145.0496 3.48 281.7598 298.4301 303.8158 288.9400 286.6006 278.2060 C6H10O4 Methylglutaric acid Methylglutaric acid HMDB00752 HIGH 3.48_186.9813m/z 186.9813 3.48 853.8168 750.8053 841.6306 820.2438 774.2975 801.2940 3.48_202.0172m/z 202.0172 3.48 548.0131 561.1446 599.2260 581.3672 552.5038 560.9743 3.48_232.0817m/z 232.0817 3.48 275.6597 316.1540 317.0812 295.8037 287.5056 289.6246 C10H13N5O3 Deoxyadenosine Deoxyadenosine 17256 MEDIUM 3.48_236.0158m/z 236.0158 3.48 2254.7238 1766.2622 2002.3708 1907.8597 1859.2837 1914.8980 3.48_289.0834m/z 289.0834 3.48 2434.9510 2405.9193 2441.4984 2360.0638 2361.6776 2313.4738 3.48_297.9872m/z 297.9872 3.48 1981.5298 1495.6244 1799.5250 1717.2837 1657.7825 1706.4372 3.48_408.0008m/z 408.0008 3.48 816.2319 708.3733 773.7714 742.9967 749.8231 780.3215 3.48_450.0853m/z 450.0853 3.48 1510.3673 1393.7397 1477.9390 1398.0353 1394.3925 1371.3082 3.49_111.0083m/z 111.0083 3.49 1326.6597 1472.3133 1396.5067 1392.2078 1378.5500 1418.1160 C5H6O4 Itaconic acid Itaconic acid HMDB02092 HIGH 3.49_124.0402m/z 124.0402 3.49 2308.2394 2062.6917 2174.6145 2148.6860 2096.7805 2102.7795 C6H9NO3 Trimethadione 131804 MEDIUM 3.49_168.0300m/z 168.0300 3.49 34712.2060 32115.4622 33159.7114 32943.5868 32553.4647 32868.5411 C7H7NO4 2-Furoylglycine 2-Furoylglycine HMDB00439 HIGH 3.49_176.9856m/z 176.9856 3.49 818.1378 696.6398 793.3312 762.0252 742.4155 738.6465 3.49_191.0182m/z 191.0182 3.49 903.7028 843.9791 848.4108 765.6642 811.2176 766.3443 C6H8O7 Citric acid Citric acid HMDB00094 MEDIUM 3.49_212.0034m/z 212.0034 3.49 3336.2716 3242.9975 3373.1401 3177.5949 3228.9772 3281.7182 3.49_223.9645m/z 223.9645 3.49 422.4190 304.7211 376.7767 330.0619 339.1136 337.4416 3.49_249.0608m/z 249.0608 3.49 5595.5699 6408.9118 5806.5595 5937.2446 5908.9885 6022.9865 3.49_266.0114m/z 266.0114 3.49 470.6632 474.6663 467.6728 434.5811 419.1466 455.2228 3.49_267.9536m/z 267.9536 3.49 944.9388 592.4937 750.8965 702.0519 685.5623 656.8317 3.49_280.0548m/z 280.0548 3.49 697.6771 666.6516 701.6316 642.6106 637.3853 672.2685 3.49_293.9407m/z 293.9407 3.49 909.4706 806.1491 866.3636 730.9942 769.2440 799.5406 3.49_294.0585m/z 294.0585 3.49 2721.5723 2537.4643 2569.4492 2557.7970 2520.4636 2543.3573 3.49_295.9384m/z 295.9384 3.49 428.9314 353.4616 393.1132 370.1381 361.7080 411.7903 3.49_359.0489m/z 359.0489 3.49 9749.2040 8300.4907 9089.7774 9002.8252 8875.2783 8989.3926 3.49_421.0197m/z 421.0197 3.49 3931.4502 3302.4634 3615.0425 3576.0968 3538.3376 3469.6871 3.49_427.0496m/z 427.0496 3.49 2604.3868 2357.7655 2477.3886 2409.0609 2420.1866 2334.8786 3.49_473.0096m/z 473.0096 3.49 2217.3225 2025.3215 2167.9563 2113.6924 2038.9602 2105.6313 3.49_528.0774m/z 528.0774 3.49 1405.1462 1323.6068 1337.7693 1330.8363 1321.5032 1285.2677 3.49_544.0515m/z 544.0515 3.49 3684.3589 3208.8296 3549.1661 3565.9772 3510.6825 3540.0347 3.49_550.0696m/z 550.0696 3.49 1652.7477 1381.1280 1506.3040 1526.0180 1482.2622 1485.8973 3.49_559.0171m/z 559.0171 3.49 1775.3707 1749.7017 1723.5204 1736.3861 1680.3600 1699.6853 3.49_612.0703m/z 612.0703 3.49 3234.1228 3112.7191 3102.3600 3150.2906 3156.9011 3072.9225 3.49_67.0201m/z 67.0201 3.49 383.3946 362.5382 378.1941 370.2661 371.1934 365.7263 3.49_735.0715m/z 735.0715 3.49 1189.0300 948.0970 1113.8415 1086.2088 1048.2836 1095.9571 3.49_741.0974m/z 741.0974 3.49 2133.9671 2300.6637 2217.7893 2251.0398 2207.5333 2216.8817 3.49_920.0837m/z 920.0837 3.49 524.2331 517.6211 536.1337 590.1632 511.2182 599.2682 3.49_926.0987m/z 926.0987 3.49 1031.2425 1051.9181 1005.4119 1034.7698 1102.6773 1015.2882 3.50_272.0236m/z 272.0236 3.50 1548.7764 1538.7405 1504.0703 1505.3455 1447.9142 1520.3342 3.50_307.9888m/z 307.9888 3.50 309.1054 269.8939 296.7483 216.0925 257.8371 263.0490 3.50_317.0531m/z 317.0531 3.50 4020.5108 4030.3163 3915.2581 3960.3430 3943.8091 3851.3308 3.50_805.2643m/z 805.2643 3.50 1375.5186 1642.9910 1512.0260 1489.7529 1595.0003 1586.1980 3.50_827.1677m/z 827.1677 3.50 2021.8231 2570.5631 2280.8777 2452.6248 2415.7785 2439.4447 3.50_95.0137m/z 95.0137 3.50 110.2705 98.4285 106.2851 100.6289 99.8351 111.1328 3.51_134.0545m/z 134.0545 3.51 213.7785 195.5903 211.5947 200.0608 189.4426 219.1122 3.51_173.0810m/z 173.0810 3.51 1225.2182 1062.7223 1163.4242 1131.2864 1111.3096 1144.0759 C8H14O4 Dimethyl adipate MEDIUM 3.51_176.0322m/z 176.0322 3.51 603.9914 608.3463 613.1007 600.7095 585.4499 620.5172 3.51_178.0501m/z 178.0501 3.51 644.5986 658.4194 703.4644 616.6755 643.7435 680.2315 C9H9NO3 Hippuric acid Hippuric acid HMDB00714 HIGH 3.51_251.9822m/z 251.9822 3.51 1114.5261 928.1742 1004.5418 947.9046 931.4686 943.9983 3.51_258.0071m/z 258.0071 3.51 17050.2004 17823.2158 17444.2996 17146.3705 17191.6161 17351.3400 3.51_264.0821m/z 264.0821 3.51 473.9647 485.2810 483.3874 455.8379 479.3231 474.6616 C12H15N3O2S Albendazole 16664 MEDIUM 3.51_322.0608m/z 322.0608 3.51 1737.2397 1647.9204 1716.9618 1617.0141 1630.1135 1644.6556 3.51_353.9926m/z 353.9926 3.51 311.4402 290.5675 302.8861 326.7674 279.7198 302.3364 3.51_364.0962m/z 364.0962 3.51 2559.5132 2441.0664 2482.3139 2423.4209 2362.0572 2401.8963 3.51_449.0271m/z 449.0271 3.51 1050.0764 970.4824 1030.7011 1068.4848 936.7662 946.6242 3.52_241.0651m/z 241.0651 3.52 528.2220 473.2416 517.2636 505.2406 489.2190 511.2142 3.52_281.0878m/z 281.0878 3.52 1206.8718 1243.6887 1201.5476 1223.9747 1239.8641 1196.9993 3.52_335.0461m/z 335.0461 3.52 1990.5311 1866.1827 1933.9833 1942.8828 1862.8225 1886.5302 3.53_185.0022m/z 185.0022 3.53 339.6435 277.8419 295.3779 288.0661 265.0639 287.6825 3.53_249.0058m/z 249.0058 3.53 398.6939 388.1931 415.4254 403.7670 397.6602 363.5878 3.53_345.0808m/z 345.0808 3.53 2908.7400 2784.4010 2865.2477 2773.0786 2789.5679 2813.1254 3.53_373.1705m/z 373.1705 3.53 934.6020 1066.2937 992.9339 1004.6943 987.7955 979.5199 3.53_899.3225m/z 899.3225 3.53 975.8780 1032.8539 1078.7989 1069.4594 1007.3358 1025.6511 3.54_267.0723m/z 267.0723 3.54 683.6240 753.9913 711.6671 687.5112 726.2236 685.0697 C13H18O5S Ethofumesate MEDIUM 3.54_296.0990m/z 296.0990 3.54 4093.6940 4153.8208 4121.0161 4014.4166 4050.9770 4008.4931 3.54_301.0567m/z 301.0567 3.54 15352.1764 15388.1534 15291.0110 15315.9489 15197.1308 15262.9176 3.54_369.0410m/z 369.0410 3.54 3215.1116 3064.7196 3086.3369 3098.8833 2942.4561 3005.6088 3.54_598.1558m/z 598.1558 3.54 553.8858 612.7506 565.9692 593.3842 584.4708 584.3133 3.54_603.0919m/z 603.0919 3.54 2007.3421 1950.5432 1935.4577 2002.1520 1940.2101 1981.3489 3.55_114.0279m/z 114.0279 3.55 124.9816 145.0333 144.9972 124.5324 111.9671 128.1681 3.55_201.0769m/z 201.0769 3.55 194.3659 180.7555 156.7672 152.6846 169.3901 164.0906 3.55_205.0706m/z 205.0706 3.55 181.1253 194.8852 157.7507 166.3389 174.0968 170.5387 3.55_304.0742m/z 304.0742 3.55 693.6816 763.8163 708.4030 681.3968 664.8812 722.5313 3.56_187.0032m/z 187.0032 3.56 296.6160 266.8982 331.3775 334.0598 309.0777 327.0074 3.56_198.0761m/z 198.0761 3.56 678.2428 708.9201 690.7351 658.6097 678.3031 657.6790 3.56_229.0219m/z 229.0219 3.56 822.7380 729.7225 769.1801 760.4090 748.8743 722.1850 3.56_235.0812m/z 235.0812 3.56 420.0327 406.1851 387.7558 397.1953 417.0323 376.5329 3.56_246.0074m/z 246.0074 3.56 1809.4169 1621.4657 1679.6087 1595.1429 1638.5856 1583.1873 3.56_329.0871m/z 329.0871 3.56 12499.4636 12869.1871 12637.0470 12582.0791 12529.9189 12681.9678 3.56_370.1579m/z 370.1579 3.56 2316.2385 2483.3936 2368.0682 2396.8677 2311.6475 2456.5281 3.56_505.0932m/z 505.0932 3.56 2485.9614 2486.5616 2459.6121 2459.5949 2392.3142 2454.9855 3.56_659.1732m/z 659.1732 3.56 833.7789 979.6694 907.9882 880.5406 914.0722 927.2698 3.56_779.2282m/z 779.2282 3.56 766.7382 844.2809 779.4959 769.5369 802.7045 793.2155 3.56_99.0089m/z 99.0089 3.56 90.9707 106.9918 78.8948 94.1026 85.1315 90.1100 3.57_121.0291m/z 121.0291 3.57 1115.7924 1128.0216 1106.5412 1097.6303 1106.3502 1120.5394 C7H6O2 2-Hydroxybenzaldehyde 2-Hydroxybenzaldehyde 16008 MEDIUM 3.57_181.0496m/z 181.0496 3.57 1302.1423 1261.4241 1317.1547 1233.8378 1242.4892 1280.7358 C9H10O4 DL-P-Hydroxyphenyllactic acid Hydroxyphenyllactic acid HIGH 3.57_299.0628m/z 299.0628 3.57 5202.6553 5766.9171 5512.2385 5421.5440 5452.8441 5586.5992 3.57_324.0708m/z 324.0708 3.57 2464.6351 2331.0243 2395.6436 2292.4081 2277.2456 2293.7119 3.57_629.1273m/z 629.1273 3.57 1379.9581 1455.3606 1363.1081 1375.2914 1449.9650 1385.2404 3.57_668.1086m/z 668.1086 3.57 2003.0785 2110.4896 2017.8163 2072.0254 2074.2634 2057.8483 3.58_153.0552m/z 153.0552 3.58 204.4717 182.9499 195.3679 209.9982 217.7379 209.3740 3.58_189.9912m/z 189.9912 3.58 451.7312 396.9742 459.1596 398.5428 407.8380 436.5299 3.59_117.0552m/z 117.0552 3.59 257.7138 242.5589 273.6739 252.5483 237.5412 241.6415 C5H10O3 2-Hydroxy-2-methylbutyric acid 2-hydroxy-2-methyl-butyric acid HMDB01987 HIGH 3.59_119.0254m/z 119.0254 3.59 115.6067 126.1309 135.8072 131.6783 119.8127 112.1383 3.59_185.0420m/z 185.0420 3.59 274.1142 296.6859 256.9994 251.8360 236.4120 287.8018 3.59_297.0578m/z 297.0578 3.59 825.3544 710.9687 772.0690 755.6463 733.8400 739.3084 3.59_394.1340m/z 394.1340 3.59 6550.4890 7158.8328 6982.9757 6850.4025 6912.1151 7092.3414 3.60_128.0349m/z 128.0349 3.60 424.1969 452.4025 405.4512 427.4110 443.6128 436.1033 C5H7NO3 Pyrrolidonecarboxylic acid Pyroglutamic acid HMDB00805 MEDIUM 3.60_253.0802m/z 253.0802 3.60 554.3339 529.1288 538.6079 506.0237 566.7424 528.9179 3.60_264.0874m/z 264.0874 3.60 390.7950 435.9701 435.8424 424.2467 378.9321 401.8495 3.60_354.0796m/z 354.0796 3.60 8045.0896 8155.6208 8055.0673 8023.1859 7997.3188 7947.3570 3.61_153.0189m/z 153.0189 3.61 2878.3340 2821.0396 2848.1476 2795.3295 2776.3951 2712.5881 3.61_192.0879m/z 192.0879 3.61 421.3330 417.8805 463.6162 437.0016 438.4273 403.7205 3.61_210.0254m/z 210.0254 3.61 3027.2205 2701.3725 2914.8454 2842.2083 2891.2859 2770.6084 3.61_214.0175m/z 214.0175 3.61 891.7840 813.4777 855.2336 775.9036 812.7068 791.6645 3.61_256.0250m/z 256.0250 3.61 590.2464 507.9235 567.9054 600.4257 541.0092 528.2393 3.61_304.0125m/z 304.0125 3.61 3163.1173 3322.0280 3193.1652 3234.8781 3136.3166 3214.5523 3.61_325.9943m/z 325.9943 3.61 407.9758 337.1921 347.1837 368.6231 360.2674 332.3894 3.61_436.0683m/z 436.0683 3.61 842.7806 856.7976 876.5850 842.1140 844.4908 866.6879 3.61_477.1707m/z 477.1707 3.61 1365.3540 1435.1598 1357.7998 1406.3846 1457.3969 1400.0345 3.61_491.1313m/z 491.1313 3.61 2151.7886 2174.4179 2163.6370 2184.0555 2128.3017 2204.3736 3.62_157.0493m/z 157.0493 3.62 153.2774 183.7881 198.6790 188.6072 170.3437 163.3685 C7H10O4 Succinylacetone Succinylacetone MEDIUM 3.62_161.0809m/z 161.0809 3.62 1090.7459 1002.7655 1075.5730 1055.0370 1036.6938 1046.5950 3.62_287.0765m/z 287.0765 3.62 6166.7534 6338.8943 6274.1565 6174.6812 6208.9918 6185.0804 3.62_338.0874m/z 338.0874 3.62 14663.2589 15910.6169 15553.4420 15441.5347 15494.1174 15429.5908 3.62_349.0176m/z 349.0176 3.62 5861.2048 5946.3455 5874.0593 5825.7619 5780.1915 5760.4249 3.62_371.0361m/z 371.0361 3.62 2676.1626 2523.5472 2606.2946 2483.7791 2506.4829 2545.3089 3.63_108.0451m/z 108.0451 3.63 192.6309 183.4922 205.1193 203.1659 194.1838 208.1728 C6H9NO2 Nitro-methylene-cyclopentane MEDIUM 3.63_134.0462m/z 134.0462 3.63 666.0471 667.1228 675.1473 618.4199 641.2587 611.0833 3.63_137.0241m/z 137.0241 3.63 1881.8386 2374.7138 2103.3614 2088.2776 2171.7721 2151.9169 C7H6O3 "3,4-Dihydroxybenzaldehyde" HMDB59965 MEDIUM 3.63_139.0050m/z 139.0050 3.63 160.3297 155.0942 166.0036 155.9666 157.4247 167.5229 3.63_152.0347m/z 152.0347 3.63 665.1964 620.8252 672.0056 612.7167 635.2447 629.1935 C7H7NO3 3-Hydroxyanthranilic acid 3-Hydroxyanthranilic acid HMDB01476 MEDIUM 3.63_159.0644m/z 159.0644 3.63 477.4634 493.1795 505.0442 453.2140 497.0106 532.0582 3.63_254.0151m/z 254.0151 3.63 443.2074 412.3365 418.9365 433.8524 428.5196 422.2968 3.63_282.9888m/z 282.9888 3.63 1731.1755 1538.6157 1684.7256 1586.1744 1546.0817 1588.2579 3.63_290.0382m/z 290.0382 3.63 2428.3743 2205.0513 2270.6354 2241.0033 2176.3924 2189.3965 3.63_309.1128m/z 309.1128 3.63 1692.6457 1822.1794 1720.7054 1706.9168 1686.4799 1693.9555 3.63_315.0719m/z 315.0719 3.63 3173.9783 3364.8400 3247.7659 3248.0095 3296.0758 3229.3152 3.63_383.0596m/z 383.0596 3.63 1391.0560 1332.1705 1341.8752 1334.0141 1356.4917 1307.6982 3.63_411.1081m/z 411.1081 3.63 8810.9352 9741.2508 9188.2943 9350.6389 9325.3814 9261.3403 3.63_422.1095m/z 422.1095 3.63 2246.1458 2154.5215 2237.7292 2164.2856 2073.0141 2164.4166 3.63_581.1116m/z 581.1116 3.63 672.9304 747.8833 714.4362 668.0711 699.2076 707.5580 3.63_673.1027m/z 673.1027 3.63 3294.5994 3327.4953 3289.1637 3351.3053 3318.3138 3314.7826 3.63_772.1351m/z 772.1351 3.63 2555.0525 2921.9215 2723.7363 2799.2149 2797.7626 2827.5045 3.63_823.1927m/z 823.1927 3.63 410.8314 561.4576 490.6329 508.5706 490.8343 540.5274 3.63_93.0347m/z 93.0347 3.63 167.0194 206.5865 186.3556 183.3969 196.8664 191.1178 C6H8O2 "(2E,4E)-2,4-Hexadienoic acid" 38358 MEDIUM 3.65_177.0376m/z 177.0376 3.65 1106.4266 1029.7420 1088.1717 1067.2127 1050.1043 1048.5853 3.65_199.0075m/z 199.0075 3.65 2115.2593 1753.2583 2059.2816 1898.5527 1964.4419 1917.4182 3.65_220.0642m/z 220.0642 3.65 2896.2469 2947.3932 2899.9273 2946.8364 2891.8945 2921.2685 3.65_241.0360m/z 241.0360 3.65 2457.5749 2123.0959 2294.5874 2249.3598 2268.9298 2257.9938 3.65_249.0061m/z 249.0061 3.65 4852.4938 4885.3179 4869.6927 4644.2967 4648.9563 4570.0247 3.65_328.1065m/z 328.1065 3.65 314.8782 300.3396 289.7753 331.3296 311.2051 324.2957 3.65_91.0225m/z 91.0225 3.65 380.3630 380.2422 367.5422 374.1107 388.0963 392.7282 3.66_111.0082m/z 111.0082 3.66 408.6690 451.0770 420.3376 417.4688 430.4347 429.1469 C5H6O4 Itaconic acid Itaconic acid HMDB02092 MEDIUM 3.66_114.0922m/z 114.0922 3.66 294.8527 245.9191 302.1152 282.0778 282.5806 271.6635 3.66_116.0710m/z 116.0710 3.66 495.4118 487.0803 531.6804 485.9268 497.5414 499.2092 C5H11NO2 L-Valine Valine 16414 HIGH 3.66_158.0817m/z 158.0817 3.66 4591.9414 4217.3752 4420.5732 4371.5044 4498.0217 4450.7284 3.66_187.1079m/z 187.1079 3.66 299.6582 329.4603 322.2092 308.8773 293.7754 331.6914 C8H16N2O3 Leu-Gly Leu-Gly HIGH 3.66_226.0681m/z 226.0681 3.66 794.6819 754.2676 794.3294 764.3802 761.5010 745.4473 3.66_229.1183m/z 229.1183 3.66 2479.1935 2707.5558 2583.9796 2594.5673 2674.2232 2675.8276 3.66_522.1483m/z 522.1483 3.66 981.0614 999.5724 1003.0942 1028.2800 1015.8743 977.0554 3.66_618.1336m/z 618.1336 3.66 2440.3699 2641.3200 2530.1385 2557.7134 2490.0652 2588.3833 3.66_640.1259m/z 640.1259 3.66 945.5738 1049.3786 1001.9340 1017.8133 1014.2895 982.8470 3.66_716.2644m/z 716.2644 3.66 914.8489 1003.6271 913.6101 937.6219 970.5862 986.0284 3.66_716.7676m/z 716.7676 3.66 351.9361 407.1932 370.5253 383.7349 408.0785 380.7793 3.67_127.0504m/z 127.0504 3.67 215.2279 212.5472 214.5548 232.4145 228.4797 238.9980 C5H10N2O3 L-Glutamine Glutamine 18050 HIGH 3.67_133.0318m/z 133.0318 3.67 104.2105 117.4693 113.5727 101.3210 116.6613 109.7241 3.67_145.0605m/z 145.0605 3.67 3144.4039 3228.6254 3228.7363 3132.4352 3136.6137 3193.1422 C5H10N2O3 L-Glutamine Glutamine 18050 HIGH 3.67_280.1051n 279.0986 3.67 23950.9948 25094.2095 24501.5568 24492.6941 24875.3070 24927.9250 C13H16N2O5 Aspartyl-Phenylalanine Asp-Phe HMDB28760 HIGH 3.67_363.0520m/z 363.0520 3.67 1410.7706 1162.0223 1238.7565 1233.2030 1222.9812 1224.0706 3.67_581.1833m/z 581.1833 3.67 2275.1737 2633.5558 2387.4240 2428.1860 2528.8126 2602.3576 3.68_183.0298m/z 183.0298 3.68 743.5032 725.6771 740.9834 737.9657 694.7073 710.2532 3.68_262.9876m/z 262.9876 3.68 1302.5850 1432.1190 1354.8302 1317.2189 1402.2359 1363.4938 3.68_308.0766m/z 308.0766 3.68 2600.6529 2554.9273 2673.0640 2589.1941 2589.1954 2631.0532 C14H15NO7 Amosite asbestos 46678 MEDIUM 3.68_517.0561m/z 517.0561 3.68 5121.2698 5021.3268 5075.3656 5043.7751 4911.8118 4989.8653 3.68_576.0646m/z 576.0646 3.68 970.5565 1007.1342 964.1896 1013.5347 950.3381 948.2866 3.69_154.0497n 153.0552 3.69 2168.6990 2034.7742 2179.2990 2037.4813 2131.7182 2072.4701 3.69_187.0064m/z 187.0064 3.69 267.0478 264.4456 326.1650 322.3044 324.3361 344.9181 3.69_227.9963m/z 227.9963 3.69 35100.9711 34882.2804 35588.1067 34036.5393 35197.8111 35085.2198 3.69_233.0121m/z 233.0121 3.69 19319.5056 19071.8301 19675.0288 18676.0785 19257.9652 19332.2136 3.69_249.0615m/z 249.0615 3.69 4282.5336 4523.6649 4307.5146 4312.2797 4346.8254 4366.5639 3.69_274.0367m/z 274.0367 3.69 1458.5662 1409.0180 1444.7903 1450.6551 1393.5157 1425.2910 3.69_282.0854m/z 282.0854 3.69 782.8117 740.3066 771.8074 786.0318 825.8632 688.5610 3.69_295.9567m/z 295.9567 3.69 11427.9928 9617.0735 10695.2471 10159.2872 10143.6625 10197.4540 3.69_297.9535m/z 297.9535 3.69 5063.4531 4272.0845 4734.7506 4476.4054 4480.8880 4491.3422 3.69_524.9612m/z 524.9612 3.69 5198.7156 4129.3456 4972.9306 4592.5819 4582.5973 4590.5685 3.69_526.9594m/z 526.9594 3.69 3179.8715 2562.1922 3101.8770 2745.5019 2830.3617 2946.9495 3.69_529.9756m/z 529.9756 3.69 1856.7005 1581.4508 1726.9446 1643.9175 1623.1202 1661.4015 3.69_545.9638m/z 545.9638 3.69 1378.4330 1518.0775 1397.1460 1412.1732 1452.0982 1387.9962 3.69_749.1971m/z 749.1971 3.69 1497.8337 1638.4683 1567.0873 1512.1926 1532.1605 1546.1335 3.70_123.0450m/z 123.0450 3.70 1910.7246 2100.3691 1999.3171 1980.7810 1969.4444 1955.0099 C7H8O2 Guaiacol 28591 MEDIUM 3.70_143.0348m/z 143.0348 3.70 240.7917 219.6977 226.1389 217.6889 213.1273 217.8532 C6H10O5 3-Hydroxymethylglutaric acid 3-Hydroxymethylglutaric acid 16831 MEDIUM 3.70_204.0598n 203.0043 3.70 2548.8520 2395.5715 2517.0172 2349.4726 2434.3276 2456.8944 3.70_246.9914m/z 246.9914 3.70 25335.3136 30526.1935 27703.5116 26955.2312 28688.8615 28281.1267 3.70_268.9724m/z 268.9724 3.70 1993.4561 1774.1279 1891.9475 1770.7937 1877.9387 1887.6226 3.70_330.9434m/z 330.9434 3.70 310.3161 216.0328 283.0173 241.0424 255.3424 261.5591 3.70_389.0915m/z 389.0915 3.70 1683.5102 1615.6392 1652.8848 1617.1539 1571.7945 1611.0496 3.70_543.9560m/z 543.9560 3.70 1200.0877 1550.9569 1298.5497 1260.3276 1371.4672 1316.7122 3.71_117.0552m/z 117.0552 3.71 282.7463 240.4671 239.5747 267.2147 240.1168 277.8565 C5H10O3 2-Hydroxy-2-methylbutyric acid 2-hydroxy-2-methyl-butyric acid HMDB01987 MEDIUM 3.71_215.0387m/z 215.0387 3.71 1467.9738 1318.6270 1394.6158 1273.4863 1318.7865 1286.4937 3.71_257.1007m/z 257.1007 3.71 197.0036 224.2910 184.6922 216.9300 220.2965 211.7271 C12H20O7 Triethyl citrate MEDIUM 3.71_272.8992m/z 272.8992 3.71 288.5119 193.5635 257.0934 252.6834 249.4438 263.9757 3.71_529.1658m/z 529.1658 3.71 3551.6020 3863.9298 3625.1486 3627.9362 3675.3067 3674.4796 3.71_777.1592m/z 777.1592 3.71 722.5825 769.3367 724.1902 763.2243 753.0211 767.1842 3.72_148.0400m/z 148.0400 3.72 4523.4104 4491.2277 4577.4133 4382.3729 4513.2392 4424.3551 C8H9NO3 2-Hydroxyphenyl methylcarbamate MEDIUM 3.72_181.0975m/z 181.0975 3.72 2012.1603 2019.5160 2038.1427 1989.9081 1974.2497 2023.3218 C9H14N2O2 1-(Cyclopropylmethyl)-2-(nitromethylidene)pyrrolidine MEDIUM 3.72_214.9645m/z 214.9645 3.72 237.9101 238.5414 254.8070 246.9846 260.7914 251.0719 3.72_225.0879m/z 225.0879 3.72 13635.2337 13634.9988 13574.3719 13569.8094 13524.4919 13760.9423 C10H14N2O4 Porphobilinogen Porphobilinogen HMDB00245 HIGH 3.72_228.1206m/z 228.1206 3.72 214.9081 216.0609 177.4029 69.6303 122.8733 213.8479 3.72_284.0878m/z 284.0878 3.72 961.0016 982.5123 984.1462 998.7013 906.4326 1004.8244 C13H22NO3PS Fenamiphos Fenamiphos 38680 MEDIUM 3.72_357.9541m/z 357.9541 3.72 338.7673 237.9500 296.2687 284.7117 287.8083 286.7839 3.72_417.2333m/z 417.2333 3.72 354.4445 371.2543 387.1603 411.9851 357.7750 329.0330 3.72_591.1307m/z 591.1307 3.72 1200.4179 1203.6720 1212.4890 1227.6887 1233.7258 1180.3221 3.72_603.1589m/z 603.1589 3.72 1704.8384 1763.4531 1747.3497 1738.8749 1733.4978 1737.8916 3.72_758.1170m/z 758.1170 3.72 3079.4454 3575.0217 3315.7473 3267.4087 3235.8355 3385.8957 3.72_814.7636m/z 814.7636 3.72 94.1019 188.8229 175.8666 166.7469 152.0262 208.4201 3.72_873.1784m/z 873.1784 3.72 985.5760 1239.8842 1061.5027 1153.9471 1162.1862 1182.1199 3.73_108.0222m/z 108.0222 3.73 82.1880 87.8756 86.7219 70.4948 86.9165 84.3137 3.73_114.0281m/z 114.0281 3.73 78.6520 80.4933 81.3970 76.4637 90.1036 62.9580 3.73_120.0451m/z 120.0451 3.73 214.6424 223.2914 223.4282 203.8479 209.2908 213.8035 3.73_152.0107m/z 152.0107 3.73 263.0639 269.0252 276.3227 270.0492 269.2041 271.0219 C3H8NO4P Fosamine MEDIUM 3.73_160.0408m/z 160.0408 3.73 342.2208 297.1472 326.7186 335.7394 305.2507 340.3324 3.73_173.0461m/z 173.0461 3.73 2015.3397 3465.4500 2291.5131 1943.3102 1878.7540 1735.1047 3.73_179.0532m/z 179.0532 3.73 1935.4367 1957.2674 1991.2635 1917.4395 1931.4216 1939.1950 3.73_183.0658m/z 183.0658 3.73 130.4487 126.9800 121.9132 110.6097 109.1990 107.2643 3.73_239.9972m/z 239.9972 3.73 360.9152 341.3852 353.0111 366.2197 352.4131 356.4856 3.73_251.0764m/z 251.0764 3.73 614.6893 633.9921 581.0031 571.8058 599.9272 562.7160 3.73_264.0893m/z 264.0893 3.73 986.1711 894.8887 915.7434 918.4939 924.1185 911.9746 3.73_299.0339m/z 299.0339 3.73 3485.3855 3682.4711 3573.2341 3579.7715 3529.4301 3513.6979 3.73_343.0666m/z 343.0666 3.73 17140.4058 18081.0102 17499.8716 17351.4113 17627.4303 17465.7049 3.73_365.0480m/z 365.0480 3.73 3198.2003 2821.2638 3084.7992 3010.5487 2964.5355 3017.1658 3.73_427.0249m/z 427.0249 3.73 1300.2417 1070.3889 1227.6094 1155.1572 1163.0337 1205.9894 3.73_556.2214m/z 556.2214 3.73 700.2429 713.2047 667.0929 622.6454 656.6932 706.3364 3.73_569.1568m/z 569.1568 3.73 929.1478 1023.0563 994.5542 1003.3374 1000.5085 1012.4669 3.73_594.0570m/z 594.0570 3.73 1290.3526 1425.7587 1321.2422 1265.1854 1284.5466 1281.1801 3.73_602.2280m/z 602.2280 3.73 579.3866 576.1865 566.8349 598.6168 600.1335 552.2841 3.73_687.1397m/z 687.1397 3.73 1586.2793 1946.3700 1739.4514 1803.0517 1789.3382 1847.1859 3.73_699.1571m/z 699.1571 3.73 974.9232 1129.7562 999.2160 1020.0755 1059.6798 1070.4515 3.73_709.1188m/z 709.1188 3.73 822.4701 873.4965 800.4512 844.2360 809.7298 846.7483 3.73_721.1423m/z 721.1423 3.73 768.8936 826.7177 804.6381 781.1994 811.5823 837.8971 3.74_116.0174m/z 116.0174 3.74 67.7830 81.7466 73.1349 58.7151 75.6575 74.5825 3.74_164.0340m/z 164.0340 3.74 763.1704 674.6157 714.4836 693.5752 672.9907 707.8743 3.74_208.0638m/z 208.0638 3.74 1169.6153 1146.4548 1191.9095 1049.1482 1126.8611 1158.4612 3.74_853.3191m/z 853.3191 3.74 3754.0071 4293.8966 4030.6129 3896.6377 4054.2494 3935.1171 3.75_147.0654m/z 147.0654 3.75 2643.7350 2435.8712 2603.2800 2332.1516 2522.2995 2553.5772 3.75_237.0311m/z 237.0311 3.75 321.7537 263.3930 303.5058 285.5050 277.3623 316.7157 3.75_254.0894n 253.0823 3.75 3860.3224 3879.9367 3792.6753 3692.2613 3736.1129 3709.9784 3.75_341.0845m/z 341.0845 3.75 1641.8885 1387.8707 1607.6974 1488.0501 1464.3748 1450.3122 3.75_364.0995m/z 364.0995 3.75 755.1917 631.2778 695.4391 653.9596 672.9809 619.0184 3.75_560.0934m/z 560.0934 3.75 2052.2920 2191.1539 2142.5026 2105.2883 2090.1678 2082.8189 3.77_100.0040m/z 100.0040 3.77 4470.7734 3728.8636 4189.6597 4141.6323 4194.9166 4241.8394 C3H5NO4 Bovinocidin Bovinocidin 16348 MEDIUM 3.77_121.0289m/z 121.0289 3.77 111.8753 98.4051 104.9112 102.3736 103.6137 107.1860 3.77_132.0449m/z 132.0449 3.77 105.9888 89.9121 84.5903 72.5008 103.7409 55.6850 C8H9NO2 Acetaminophen Acetaminophen 2386 MEDIUM 3.77_139.0389m/z 139.0389 3.77 336.2334 332.5862 316.3552 333.0253 328.7319 300.4179 C7H10O4 Succinylacetone Succinylacetone MEDIUM 3.77_151.0534m/z 151.0534 3.77 375.1439 356.3928 371.0445 362.5837 338.4301 362.8958 3.77_219.9997m/z 219.9997 3.77 957.3017 991.1860 969.1506 1019.5746 964.9923 932.5475 3.77_259.1287m/z 259.1287 3.77 674.4180 639.2884 697.6461 635.8229 642.7581 630.0031 3.77_277.9983m/z 277.9983 3.77 725.4586 469.2504 629.6073 555.0814 608.4355 565.3484 3.77_293.9700m/z 293.9700 3.77 511.4456 415.0224 473.4745 460.3043 456.2949 445.2665 3.77_411.0806m/z 411.0806 3.77 5332.9032 3708.3885 4688.8090 4645.8526 4665.8725 4833.3096 3.77_436.0286m/z 436.0286 3.77 656.7749 518.1934 598.8313 588.4229 596.0156 622.1734 3.77_473.0495m/z 473.0495 3.77 1292.7624 916.9980 1117.0990 1096.6140 1086.2209 1133.4075 3.77_622.0986m/z 622.0986 3.77 3220.1030 2933.3648 3208.7063 3251.8940 3174.4457 3381.0646 3.77_624.1190m/z 624.1190 3.77 3005.0272 3296.2114 3055.4618 3192.5659 3120.1626 3204.6906 3.77_628.1147m/z 628.1147 3.77 2720.1617 2461.9782 2614.3022 2633.0509 2536.5759 2663.2313 3.77_647.1099m/z 647.1099 3.77 2525.4199 2769.2744 2653.4455 2635.4514 2650.6857 2691.7395 3.77_74.0259m/z 74.0259 3.77 52.6245 48.8780 55.5563 48.6127 55.6976 52.7186 3.77_787.3265m/z 787.3265 3.77 265.7270 239.2071 191.9897 236.7630 284.2523 227.7905 3.77_787.8284m/z 787.8284 3.77 125.7591 142.8195 127.3232 181.2302 176.3226 154.3091 3.77_832.1214m/z 832.1214 3.77 3682.3306 4175.1824 3833.9824 3895.0863 3900.2334 3859.6383 3.78_390.0257m/z 390.0257 3.78 4820.8835 4501.5141 4896.8718 5097.5127 4994.3427 5200.6917 3.78_469.9557m/z 469.9557 3.78 348.6461 403.5586 361.8328 379.4865 345.0940 370.8814 3.78_531.2220m/z 531.2220 3.78 505.4248 504.4899 553.7067 572.3477 586.3928 569.2227 3.78_601.0441m/z 601.0441 3.78 1858.4780 1999.6418 1994.6216 2161.0801 2077.6548 2181.6055 3.78_607.0617m/z 607.0617 3.78 838.1159 771.0919 802.3473 870.5907 833.9379 882.9358 3.78_617.0784m/z 617.0784 3.78 1298.1619 1387.7557 1312.3995 1298.8391 1336.5387 1348.1305 3.78_824.0981m/z 824.0981 3.78 533.8297 579.1974 532.9055 556.3452 527.8118 536.4942 3.78_834.1006m/z 834.1006 3.78 2937.5056 3531.9164 3355.5750 3432.5545 3361.9018 3467.4759 3.79_173.0571m/z 173.0571 3.79 2446.6309 2563.3970 2414.3496 2496.6694 2204.9840 2403.0008 3.79_322.0371m/z 322.0371 3.79 902.0640 845.7391 844.0312 809.4257 843.6905 846.6703 3.79_503.9717m/z 503.9717 3.79 574.9345 499.1365 551.1719 520.8309 517.9280 533.3902 3.79_531.0807m/z 531.0807 3.79 1495.0299 1796.3469 1636.2290 1645.3182 1614.2312 1647.6281 3.79_579.9909m/z 579.9909 3.79 2006.9194 2045.1989 1965.2688 2096.5361 2030.0220 2062.3640 3.79_79.9579m/z 79.9579 3.79 2794.1345 2696.5120 2731.5919 2736.7082 2670.3207 2744.2099 3.79_879.2074m/z 879.2074 3.79 310.6425 439.6323 317.4496 374.1194 355.2780 373.0816 3.79_93.0351m/z 93.0351 3.79 28383.3354 27674.9693 28140.5715 28349.3019 27786.7674 28553.3453 C6H8O2 "(2E,4E)-2,4-Hexadienoic acid" 38358 MEDIUM 3.79_972.0024m/z 972.0024 3.79 380.2165 398.4099 355.3313 352.4272 290.6500 372.5526 3.79_987.0250m/z 987.0250 3.79 287.2529 348.6783 280.2586 287.1293 317.6462 326.5866 3.80_172.9925m/z 172.9925 3.80 387098.0409 365121.3042 383229.3054 384329.7524 380892.6619 387344.8209 3.80_173.0994m/z 173.0994 3.80 16368.1117 15771.6194 15408.5327 14644.0356 14855.5936 16422.3493 3.80_173.1342m/z 173.1342 3.80 3686.9739 3694.9297 3118.6290 1518.4660 1695.0377 1661.4484 3.80_173.1689m/z 173.1689 3.80 4908.8971 5730.7622 4813.5758 4994.8636 4573.0916 4050.0468 3.80_173.3208m/z 173.3208 3.80 359.9110 425.3743 484.6226 508.7827 426.5863 549.2539 3.80_173.3504m/z 173.3504 3.80 3425.9722 3493.8856 3454.5215 3501.6319 3421.6443 3542.6777 3.80_256.9436m/z 256.9436 3.80 421.2923 412.3999 386.3522 363.6769 346.7324 390.2633 3.80_292.9437m/z 292.9437 3.80 361.9966 308.8563 346.1228 320.6570 316.7906 319.3874 3.80_368.9712m/z 368.9712 3.80 16405.2615 14479.9586 15471.2676 15375.5841 15084.3321 15415.9115 3.80_558.9345m/z 558.9345 3.80 2429.1074 2539.2497 2469.2112 2491.8554 2469.4209 2488.9920 3.80_564.9517m/z 564.9517 3.80 1315.5766 1184.7057 1300.4801 1253.9355 1166.7253 1230.6916 3.80_754.9155m/z 754.9155 3.80 889.3091 839.4346 802.5011 802.5716 826.3997 869.6640 3.80_760.9377m/z 760.9377 3.80 675.0269 586.6188 692.5541 641.0716 623.8889 652.4762 3.80_81.9539m/z 81.9539 3.80 124.1643 116.3097 122.2974 124.6809 122.8293 111.0888 3.81_135.0441m/z 135.0441 3.81 340.8515 328.1502 315.5039 314.8762 285.8427 323.9603 C8H8O2 Phenylacetic acid Phenylacetic acid 30745 MEDIUM 3.81_274.0046m/z 274.0046 3.81 469.3739 497.6427 462.6994 453.4054 458.2901 441.6681 3.81_291.0178m/z 291.0178 3.81 511.0477 519.4011 466.5636 502.2722 442.4107 479.1972 3.81_430.9414m/z 430.9414 3.81 1538.3212 1024.6990 1260.7929 1258.6945 1196.2282 1172.9244 3.81_838.1259m/z 838.1259 3.81 2967.1010 3378.9119 3252.7138 3379.8910 3285.9655 3376.9393 3.82_159.0117m/z 159.0117 3.82 415.8767 398.7760 396.4152 409.4919 394.1888 388.0509 3.82_238.9681m/z 238.9681 3.82 1664.3803 1805.3729 1708.8052 1764.3871 1704.0328 1752.0420 3.82_302.9483m/z 302.9483 3.82 1568.4344 997.3948 1234.3546 1202.8354 1214.7793 1144.9101 3.83_117.0552m/z 117.0552 3.83 357.2966 337.0087 332.4898 345.3946 323.4417 303.8197 C5H10O3 2-Hydroxy-2-methylbutyric acid 2-hydroxy-2-methyl-butyric acid HMDB01987 MEDIUM 3.83_313.0353m/z 313.0353 3.83 426.3813 309.5292 367.6533 347.8917 335.5722 317.1478 3.83_313.1326m/z 313.1326 3.83 1372.9510 1377.9003 1364.7468 1321.6384 1320.9052 1336.8729 3.83_375.0090m/z 375.0090 3.83 635.4567 533.6932 603.3644 567.5749 537.7399 551.6045 3.83_487.1212m/z 487.1212 3.83 705.6002 692.9236 721.1065 678.9386 670.6158 693.8416 3.83_552.0782m/z 552.0782 3.83 3021.9414 3002.2209 2955.8747 2993.0279 2986.8367 2902.5845 3.83_646.0341m/z 646.0341 3.83 835.0117 844.0372 806.4465 849.0414 817.6984 766.1489 3.83_661.1258m/z 661.1258 3.83 9136.0970 9665.2804 9445.5243 9549.8833 9533.1616 9602.3320 3.83_922.1349m/z 922.1349 3.83 359.3826 428.1719 400.0599 403.5338 401.6847 427.2075 3.84_123.0363m/z 123.0363 3.84 158.9304 159.2907 148.0916 152.7535 142.5273 158.3461 3.84_150.0191m/z 150.0191 3.84 547.7471 528.7733 530.3587 519.0146 518.7585 492.8710 C7H7NO4 2-Furoylglycine 2-Furoylglycine HMDB00439 MEDIUM 3.84_165.0421m/z 165.0421 3.84 1726.1011 1848.2358 1761.9109 1703.2355 1620.5860 1656.1986 C6H6N4O2 7-Methylxanthine 7-Methylxanthine HMDB01991 MEDIUM 3.84_180.0659m/z 180.0659 3.84 1181.0548 1246.1770 1189.8925 1174.1368 1184.7368 1201.7227 C9H11NO3 o-Tyrosine HMDB06050 HIGH 3.84_244.9832m/z 244.9832 3.84 1997.2010 2056.4684 1990.3468 1983.0287 1930.6075 1870.3646 3.84_260.0221m/z 260.0221 3.84 53351.9543 56366.9429 54501.3631 54440.3064 54749.1474 55118.1216 3.84_356.0970m/z 356.0970 3.84 26317.9296 26795.3659 26284.1764 26381.7395 26345.4614 26414.9924 3.84_378.0805m/z 378.0805 3.84 4433.5481 4059.4316 4164.9396 4155.3361 4043.0994 4090.0150 3.84_456.0048m/z 456.0048 3.84 3646.9506 3298.7957 3465.2782 3370.7332 3293.4503 3392.8226 3.84_543.0483m/z 543.0483 3.84 1212.1865 1309.4240 1223.4691 1220.3842 1196.0989 1180.5489 3.84_639.1074m/z 639.1074 3.84 868.5160 1046.1223 871.0522 974.1064 940.7908 1004.2589 3.84_713.2015m/z 713.2015 3.84 915.3228 1184.1508 989.9657 1031.0360 1096.2681 1086.2525 3.84_748.1579m/z 748.1579 3.84 1042.0308 1187.7350 1136.5595 1189.7148 1155.9675 1187.3142 3.85_294.0638m/z 294.0638 3.85 1898.2436 2020.5104 1867.8265 1929.5345 1867.1629 1887.6194 3.85_421.1672m/z 421.1672 3.85 467.6499 536.0760 482.1062 499.4817 478.4315 488.6642 3.85_472.0634m/z 472.0634 3.85 1264.8313 1230.1649 1226.0699 1252.9824 1270.3166 1233.9412 3.86_143.0344n 142.0509 3.86 1596.5808 1623.3076 1613.8891 1543.2341 1506.0799 1511.2012 3.86_160.0393m/z 160.0393 3.86 898.1067 885.9223 875.2468 879.7011 850.4183 845.5191 3.86_183.0287m/z 183.0287 3.86 738.4875 830.5750 764.3941 618.3821 574.0467 542.7369 C8H10O6 Succinyl acetoacetate MEDIUM 3.86_206.0454m/z 206.0454 3.86 1544.5972 1526.0809 1506.1976 1504.8735 1480.4423 1504.7748 3.86_233.0888n 214.0710 3.86 2167.7845 2282.4337 2160.4960 2271.1398 2190.8340 2206.9638 3.86_254.0633m/z 254.0633 3.86 687.6015 627.4178 630.7705 625.3414 625.7885 624.5401 3.86_259.0744m/z 259.0744 3.86 418.9719 389.5917 417.7178 415.9777 429.0150 450.3537 3.86_262.9868m/z 262.9868 3.86 5504.4761 5875.2278 5524.1839 5591.9105 5493.4899 5606.7338 3.86_402.0398m/z 402.0398 3.86 449.2652 416.7796 428.8581 403.2937 393.9881 372.7277 3.87_146.0238m/z 146.0238 3.87 286.1164 344.7311 295.5974 294.2158 267.2671 288.5939 3.87_149.0252m/z 149.0252 3.87 363.0951 311.7287 320.3601 316.8143 323.2700 326.7790 C8H8O4 Homogentisic acid Homogentisic acid HMDB00130 MEDIUM 3.87_189.0756m/z 189.0756 3.87 157.5432 151.8613 147.1331 140.5228 140.3565 137.0824 3.87_236.0553m/z 236.0553 3.87 375.4127 358.6862 344.9602 398.9033 334.2621 332.2456 3.87_274.0920m/z 274.0920 3.87 301.3345 333.2340 296.3733 285.7925 286.2834 308.4901 3.87_324.0810m/z 324.0810 3.87 446.0578 465.6077 422.8352 391.2538 405.6153 406.9585 3.87_352.0944m/z 352.0944 3.87 2716.3069 2675.6689 2625.1584 2630.6163 2585.2808 2593.5954 3.88_208.0638m/z 208.0638 3.88 2234.3826 2373.9680 2211.0696 2231.6552 2178.3887 2160.2386 3.88_377.9710m/z 377.9710 3.88 509.9943 452.6209 502.8045 443.7379 441.3496 489.1239 3.88_380.1155m/z 380.1155 3.88 1248.8182 1405.2140 1314.5642 1319.7808 1322.6904 1364.7688 3.88_561.0908m/z 561.0908 3.88 1107.2285 1186.6930 1132.9887 1156.2135 1148.8587 1113.4016 3.88_940.3488m/z 940.3488 3.88 659.8251 703.5466 626.9217 655.6648 704.4160 624.9168 3.89_181.9912m/z 181.9912 3.89 80913.9580 78400.9212 79951.6384 80046.7786 79478.5799 78547.5607 C2H10NNaO3S2 Metam-sodium hydrate MEDIUM 3.89_311.9489m/z 311.9489 3.89 570.9880 443.9758 537.3630 528.4584 514.5880 499.9126 3.89_313.0918m/z 313.0918 3.89 3696.7350 3848.6945 3756.8337 3910.9634 3888.2588 3861.9729 3.89_361.0700m/z 361.0700 3.89 1954.6088 1865.8139 1854.1890 1783.8048 1744.9396 1770.9000 3.89_373.1108m/z 373.1108 3.89 2211.3397 2275.2681 2202.1420 2221.7763 2228.9763 2228.2231 3.89_386.9714m/z 386.9714 3.89 526.9953 411.2457 468.5074 464.9788 493.1250 453.8407 3.90_105.9600m/z 105.9600 3.90 135.7092 142.3528 146.0407 145.5852 137.2326 138.6903 3.90_110.0338m/z 110.0338 3.90 31.2025 26.6621 21.1960 26.0892 20.2009 29.1623 3.90_138.0309m/z 138.0309 3.90 160.2111 176.0826 161.5472 181.0708 161.2806 182.1108 3.90_182.1018m/z 182.1018 3.90 1571.6822 1483.2189 1405.8628 1351.3830 1343.1937 1530.9027 3.90_195.0519m/z 195.0519 3.90 22667.3381 23342.6103 22998.0472 23027.0432 21964.2073 22514.6874 C7H8N4O3 "1,3-Dimethyluric acid" "1,3-Dimethyluric acid" HMDB01857 HIGH 3.90_249.9787m/z 249.9787 3.90 326.5674 263.7673 300.7547 300.1105 281.3431 277.8875 3.90_270.0070m/z 270.0070 3.90 999.1355 989.2747 984.2528 985.9293 893.6754 918.8582 3.90_80.9653m/z 80.9653 3.90 288.8801 287.0711 284.3745 272.6860 285.0419 297.0609 3.92_137.0603m/z 137.0603 3.92 608.3536 685.7219 641.5232 616.4001 633.4070 622.7637 C8H10O2 Tyrosol HMDB04284 HIGH 3.92_231.0859m/z 231.0859 3.92 124.8574 125.2320 126.2050 122.0331 103.5440 110.6601 3.92_282.9889m/z 282.9889 3.92 2052.1535 1846.9303 1929.1886 1881.7487 1826.5215 1893.4623 3.92_451.1324m/z 451.1324 3.92 984.2186 987.0305 979.1245 990.6464 992.0245 1003.7365 3.92_518.0673m/z 518.0673 3.92 1156.3832 1200.1290 1114.0494 1183.8707 1145.6070 1163.4542 3.92_628.1304m/z 628.1304 3.92 812.0078 852.1551 789.3077 815.4052 798.4624 811.7441 3.93_124.0400m/z 124.0400 3.93 845.0885 849.4193 817.8939 849.4382 794.2238 818.8802 C6H9NO3 Trimethadione 131804 MEDIUM 3.93_146.0814m/z 146.0814 3.93 792.0122 786.4853 794.3609 760.9228 772.9156 790.6455 3.93_156.0100m/z 156.0100 3.93 177.6767 167.4707 151.8560 156.6546 142.2010 162.1918 3.93_178.0497m/z 178.0497 3.93 488.0392 528.3661 535.6019 535.2359 509.1677 471.2448 3.93_218.1025m/z 218.1025 3.93 16268.4649 16539.3084 16248.8517 16636.6096 16593.0491 16601.2698 C9H17NO5 Pantothenic acid Pantothenic acid HMDB00210 HIGH 3.93_286.0891m/z 286.0891 3.93 1670.8117 1428.7737 1537.6989 1544.2491 1517.0440 1515.6071 3.93_432.1137m/z 432.1137 3.93 6526.6929 7174.0655 6752.8021 6805.9237 6787.2973 6763.8300 3.93_88.0408m/z 88.0408 3.93 1345.9037 1350.4604 1371.9803 1367.2991 1373.3814 1369.7334 C3H7NO2 L-Alanine Alanine 16977 HIGH 3.94_140.0350m/z 140.0350 3.94 152.2962 220.4758 177.8577 200.7273 164.8451 198.0018 3.94_165.0166m/z 165.0166 3.94 289.9974 261.7410 299.9177 282.8269 272.2388 249.0882 3.94_226.9868m/z 226.9868 3.94 212.8341 172.7647 186.2642 195.4951 187.5764 193.9058 3.94_272.0224m/z 272.0224 3.94 1464.6779 1465.8861 1472.8905 1400.2281 1402.0146 1370.0441 3.94_322.0816m/z 322.0816 3.94 1681.0196 1671.6148 1657.8660 1701.2970 1649.0345 1667.8952 3.94_341.1448m/z 341.1448 3.94 399.8392 426.4969 411.0165 413.7626 441.1655 417.5559 3.94_416.1536m/z 416.1536 3.94 834.4539 836.3120 829.1393 769.5439 767.4458 745.8509 3.94_908.2744m/z 908.2744 3.94 363.0862 473.6133 398.3499 429.5072 447.8112 442.5012 3.95_199.0081m/z 199.0081 3.95 743.9576 673.8490 738.9361 723.3281 628.5792 634.2710 3.95_239.9963m/z 239.9963 3.95 1420.7775 1390.4600 1384.0926 1347.2552 1324.0939 1290.6512 3.95_246.1204n 227.1025 3.95 708.0767 783.6407 706.5157 789.6550 780.1744 762.6700 3.95_256.0278m/z 256.0278 3.95 1787.8969 1789.3994 1791.5772 1781.8282 1763.0695 1699.1187 3.96_217.0172m/z 217.0172 3.96 8104.2167 8179.8982 8084.0893 8053.2965 8055.9448 8052.1950 3.97_184.0608m/z 184.0608 3.97 581.2147 547.5792 565.1680 576.5935 557.6274 549.1713 3.97_211.0825m/z 211.0825 3.97 11369.8070 10804.7813 10745.0286 10811.7157 10273.3246 10361.8307 3.97_291.9938m/z 291.9938 3.97 1605.8982 1576.9031 1536.5333 1601.1166 1519.6909 1546.5091 3.97_334.0886m/z 334.0886 3.97 1299.9519 1213.4843 1254.6058 1271.6287 1267.6110 1234.6602 3.98_154.0608m/z 154.0608 3.98 315.1670 370.5767 331.8588 339.8936 360.8962 328.8282 C6H11N3O3 Alpha-keto-delta-guanidinovaleric acid 28116 MEDIUM 3.98_214.0050m/z 214.0050 3.98 1003.0373 994.2984 959.5262 1016.0669 915.1153 940.4306 3.98_272.1032m/z 272.1032 3.98 1366.2503 1409.5670 1371.2170 1406.4648 1351.0297 1341.0005 3.98_327.0714m/z 327.0714 3.98 3642.4668 3671.4534 3609.0975 3685.2762 3579.5654 3602.4331 3.98_349.0575m/z 349.0575 3.98 1055.1855 997.6492 983.0246 990.7711 1020.6275 990.3657 3.99_137.0240m/z 137.0240 3.99 965.5396 938.6659 958.9384 904.2218 932.8406 936.4124 3.99_208.0936n 207.0864 3.99 1104.9282 1128.4604 1102.2326 1131.9214 1103.9431 1163.1755 3.99_216.9802m/z 216.9802 3.99 4408.7935 4097.8567 4175.5339 4209.0501 4020.9475 4068.7837 3.99_238.9638m/z 238.9638 3.99 398.0862 302.1698 314.4326 371.6586 317.1136 371.6354 3.99_268.0625m/z 268.0625 3.99 1388.2630 1247.2413 1219.3371 1182.1414 1127.6968 1076.9225 3.99_288.9963m/z 288.9963 3.99 1235.8113 1111.4403 1154.3150 1154.0735 1097.7963 1137.1271 3.99_393.1032m/z 393.1032 3.99 2469.6062 2551.5740 2463.5470 2487.1417 2502.1113 2474.1299 3.99_433.0436m/z 433.0436 3.99 1289.6162 1480.2234 1365.7309 1391.1453 1318.0390 1317.7492 3.99_447.1091m/z 447.1091 3.99 2270.7503 4020.2187 2407.9787 2604.7496 1860.1491 1903.0930 4.00_125.0594m/z 125.0594 4.00 271.0438 285.6849 283.7405 264.0333 277.8055 279.8885 4.00_152.0109m/z 152.0109 4.00 4014.2893 4489.4956 4103.5753 4181.2434 4194.5944 4169.5851 4.00_167.0341m/z 167.0341 4.00 14228.5565 15133.2752 14247.2159 14326.1786 14089.5501 14127.6931 C8H8O4 Homogentisic acid Homogentisic acid HMDB00130 HIGH 4.00_203.0012m/z 203.0012 4.00 3698.3945 3835.9464 3733.8952 3836.3909 3803.2263 3809.4175 4.00_246.0861m/z 246.0861 4.00 662.0329 703.8529 650.8612 647.1067 661.1321 727.6511 4.00_246.9913m/z 246.9913 4.00 45861.2548 51356.7373 47678.7649 48360.0049 49045.0630 48879.5199 4.00_262.9864m/z 262.9864 4.00 2447.5559 2464.6098 2402.3561 2402.3973 2376.0449 2479.0367 4.01_107.0496m/z 107.0496 4.01 249.3462 214.3515 226.0231 213.4990 229.7074 228.2056 4.01_187.0065m/z 187.0065 4.01 1304.8417 1285.3277 1419.9267 1488.1874 1377.4339 1383.9667 4.01_208.9885m/z 208.9885 4.01 386.0763 342.4234 385.4967 379.3042 345.2423 371.0060 4.01_230.9967m/z 230.9967 4.01 38007.3736 41306.7058 38694.2466 39202.8544 39234.9502 39504.9798 4.01_252.9783m/z 252.9783 4.01 2495.4981 2248.6502 2249.6980 2426.8428 2296.2016 2256.4734 4.01_314.9590m/z 314.9590 4.01 981.6585 869.0062 936.9994 953.8876 912.3464 926.6915 4.01_358.0950m/z 358.0950 4.01 645.3213 628.0326 592.1530 661.4758 635.1127 668.3480 4.01_435.1378m/z 435.1378 4.01 4286.2662 4386.6028 4249.8619 4336.7218 4303.1206 4380.0870 4.01_484.9931m/z 484.9931 4.01 482.9930 508.7270 476.4796 485.1699 512.2550 504.3949 4.01_501.0063m/z 501.0063 4.01 1508.4359 1588.0892 1547.8749 1595.9783 1569.8257 1579.9165 4.02_176.0323m/z 176.0323 4.02 1148.6448 1129.8972 1153.8233 1117.4195 1129.4387 1139.8676 4.02_226.0172m/z 226.0172 4.02 915.4514 921.5288 916.7577 921.9319 867.7871 856.7046 4.02_270.0069m/z 270.0069 4.02 3285.6558 3365.3293 3269.0668 3389.4426 3291.0222 3344.2925 4.02_277.0017m/z 277.0017 4.02 6279.4403 5580.1089 5776.2950 5653.0750 5679.6129 5836.3371 4.02_309.1172m/z 309.1172 4.02 2639.8472 2709.5384 2603.0088 2682.5630 2745.0349 2735.3870 4.03_145.9297m/z 145.9297 4.03 392.6894 259.8053 315.7097 300.1483 300.8150 297.6175 4.03_200.9913m/z 200.9913 4.03 405.7968 338.2601 350.1796 342.8281 359.5124 340.8157 4.03_226.1263n 225.1222 4.03 719.9313 689.3338 702.7207 719.4515 690.8634 752.4880 4.03_269.1132m/z 269.1132 4.03 2244.3475 2072.0876 2045.6670 2107.0498 2169.6414 2141.9086 4.03_277.1183m/z 277.1183 4.03 2322.6787 2323.1947 2269.0598 2301.4416 2322.3374 2360.2403 4.03_291.0955m/z 291.0955 4.03 619.4346 582.2273 599.9085 639.2423 639.3971 620.5606 4.03_388.1219m/z 388.1219 4.03 391.7594 401.2837 402.3398 399.5672 399.9756 404.6090 4.03_421.0849m/z 421.0849 4.03 1068.4697 1078.6537 1069.0006 1069.3762 1040.8063 1034.8530 4.04_179.0527m/z 179.0527 4.04 788.9231 838.3509 815.7103 814.8739 760.3324 783.8854 4.04_184.9496m/z 184.9496 4.04 310.5577 169.1602 257.7343 262.2473 232.3903 250.8368 4.04_236.0775m/z 236.0775 4.04 441.9018 418.9577 435.6990 428.0856 372.4467 453.1093 C9H11N5O3 Biopterin Biopterin HMDB00468 HIGH 4.04_297.0068m/z 297.0068 4.04 624.2085 547.1333 547.0902 606.1819 567.4793 578.2718 4.04_396.1203m/z 396.1203 4.04 878.7160 838.9393 839.7865 891.2245 854.5173 822.3717 4.05_128.0350m/z 128.0350 4.05 60.3989 51.8940 60.8892 58.8274 69.5240 73.6828 C5H9NO4 L-Glutamic acid Glutamic acid 16015 MEDIUM 4.05_145.0604m/z 145.0604 4.05 378.5841 386.2767 369.3382 374.8339 378.4204 402.7189 C5H10N2O3 L-Glutamine Glutamine 18050 MEDIUM 4.05_234.0618m/z 234.0618 4.05 606.6386 571.6927 590.5292 555.0851 574.9013 609.7421 4.05_263.0212m/z 263.0212 4.05 1886.9268 1715.4834 1750.0212 1782.2924 1810.2230 1817.3053 4.05_279.1003m/z 279.1003 4.05 4746.0477 4650.8374 4630.4645 4674.8960 4794.9418 4777.7668 C13H16N2O5 Aspartyl-Phenylalanine Asp-Phe HMDB28760 MEDIUM 4.05_288.0367m/z 288.0367 4.05 309.1450 272.4595 288.6300 304.8393 315.3247 294.1195 4.05_370.0836m/z 370.0836 4.05 1224.8195 1188.1666 1226.9600 1215.8315 1209.2156 1215.7655 4.06_169.0486m/z 169.0486 4.06 341.8454 316.5905 311.1836 331.5680 359.5576 339.9763 4.06_191.0203m/z 191.0203 4.06 582.9485 510.9026 552.6450 524.7909 514.7341 520.9478 4.06_201.0755m/z 201.0755 4.06 241.7213 224.1190 225.4040 264.7164 254.2439 236.7083 4.06_275.0252m/z 275.0252 4.06 505.3266 447.0640 474.2082 494.2743 492.3257 486.8998 4.06_285.1042m/z 285.1042 4.06 262.6475 255.9655 257.2251 261.3369 308.7557 255.8031 4.06_297.0829m/z 297.0829 4.06 1146.5077 982.0518 990.3350 997.1035 1079.3434 1014.2256 4.06_360.1564n 359.1252 4.06 1274.4816 1324.6608 1308.6372 1359.6615 1411.3753 1446.2354 4.06_512.0773m/z 512.0773 4.06 976.9146 905.2887 903.8166 866.5012 853.6882 902.3189 4.07_118.0293m/z 118.0293 4.07 75.8553 66.9288 73.5920 63.6845 70.6088 68.9283 C7H7NO2 2-Aminobenzoic acid 2-Aminobenzoic acid 30754 MEDIUM 4.07_121.0291m/z 121.0291 4.07 414.5859 441.0502 419.7587 440.8005 428.3426 431.7783 4.07_150.0558m/z 150.0558 4.07 14478.0722 12581.4948 13231.2524 12745.3917 13421.8774 13210.6597 C8H11NO3 Norepinephrine Xi-Norepinephrine 18357 HIGH 4.07_194.0456m/z 194.0456 4.07 53155.5524 45833.6266 48994.0962 46388.0523 50894.4025 48574.5220 C9H9NO4 Alpha-Hydroxyhippuric acid HMDB02404 HIGH 4.07_291.0172m/z 291.0172 4.07 1256.4259 1163.0854 1176.4888 1173.4552 1242.5356 1242.8337 4.07_293.9700m/z 293.9700 4.07 1051.0571 698.1971 884.3742 816.9368 802.0901 838.0753 4.07_314.0014m/z 314.0014 4.07 784.1631 607.6888 684.9086 643.9492 694.8819 692.8703 4.07_389.0984m/z 389.0984 4.07 14885.9270 12816.6620 13618.7882 12951.3740 14314.7296 13344.8658 4.07_411.0805m/z 411.0805 4.07 7208.6511 4879.6012 6162.6038 5482.2992 6162.5196 5621.0054 4.07_427.0441m/z 427.0441 4.07 2311.9310 1966.9893 2138.5606 2080.9311 2070.6261 2078.8849 4.07_459.0501m/z 459.0501 4.07 2831.5907 2277.4573 2549.3340 2485.5169 2482.0514 2388.2437 4.07_473.0507m/z 473.0507 4.07 1284.8776 871.4481 1101.2790 1048.8733 1089.4907 1059.0769 4.07_622.0974m/z 622.0974 4.07 4261.5298 3695.9175 3848.3979 3701.2538 3792.5741 3670.0448 4.07_628.1130m/z 628.1130 4.07 3030.0301 2652.5785 2780.5574 2711.9721 2787.9853 2716.0193 4.07_832.1196m/z 832.1196 4.07 489.3816 427.5559 445.8212 416.5551 427.5453 378.3865 4.07_836.1620n 835.1063 4.07 1744.3073 1682.7341 1684.7416 1721.9105 1740.3387 1686.7431 4.07_841.1342m/z 841.1342 4.07 505.0106 591.8511 481.5914 587.7178 485.0845 569.8149 4.07_845.1972m/z 845.1972 4.07 540.2448 498.4716 522.6274 483.7649 542.9008 481.8389 4.07_858.1514n 857.0892 4.07 1902.5183 1879.5932 1927.7600 1938.5217 1736.0870 1832.7008 4.07_863.1095m/z 863.1095 4.07 706.2486 629.7945 694.2952 700.5271 704.1991 647.5439 4.08_124.0162m/z 124.0162 4.08 2818.4060 2776.0864 2744.5159 2732.0652 2791.2693 2784.5139 4.08_139.0393m/z 139.0393 4.08 3791.1538 3617.5139 3622.1976 3674.4016 3545.6398 3706.6903 C7H10O4 Succinylacetone Succinylacetone HIGH 4.08_146.0238m/z 146.0238 4.08 302.6989 265.3618 251.9813 251.7760 282.1029 260.7648 4.08_147.0322m/z 147.0322 4.08 4042.3314 3837.4478 3832.7854 3669.8740 3775.3015 3696.3670 C6H6N4O2 7-Methylxanthine 7-Methylxanthine HMDB01991 HIGH 4.08_160.0402m/z 160.0402 4.08 768.2425 755.6804 756.1740 790.3692 779.7738 777.8300 4.08_162.0555m/z 162.0555 4.08 2571.4632 2353.8920 2411.6519 2334.2286 2285.3004 2363.8549 C9H11NO3 o-Tyrosine HMDB06050 HIGH 4.08_218.9966m/z 218.9966 4.08 54701.0211 51849.7934 52283.1184 52722.7223 51383.7185 53728.1367 4.08_242.0126m/z 242.0126 4.08 58035.9366 52980.4315 54628.0478 53427.7567 55360.4940 54613.6585 4.08_419.0314m/z 419.0314 4.08 322.1892 296.2082 274.3809 346.6477 348.5840 334.1817 4.08_429.0364m/z 429.0364 4.08 7343.4396 6674.4529 6976.5121 7258.3271 6647.5400 7062.3159 4.08_453.9901m/z 453.9901 4.08 1127.1051 968.0485 1037.7791 1060.3796 957.0488 1054.9809 4.08_477.0037m/z 477.0037 4.08 2139.5803 2411.8779 2213.1914 2367.6819 2257.2679 2359.2626 4.08_646.0717m/z 646.0717 4.08 1492.1295 1296.3124 1426.5312 1446.5041 1383.8626 1369.0195 4.08_656.0864m/z 656.0864 4.08 4882.7735 5140.8698 4931.9240 5056.9886 4847.0023 4983.6131 4.08_658.0118m/z 658.0118 4.08 2176.6374 2118.1920 2155.1508 2360.8622 2122.3618 2318.3952 4.08_664.0306m/z 664.0306 4.08 1333.0002 1215.4976 1291.9971 1397.4520 1275.4722 1340.2255 4.08_707.0668n 688.0489 4.08 1353.5588 1548.6784 1491.1934 1524.7642 1369.3429 1402.1286 4.08_712.0292m/z 712.0292 4.08 491.6821 535.3685 547.0983 539.5456 478.3140 524.7829 4.08_868.0507m/z 868.0507 4.08 293.4426 330.7573 332.7604 309.8085 298.3697 352.2399 4.08_875.0499m/z 875.0499 4.08 674.4415 624.7337 615.4885 726.3491 554.8056 637.8371 4.08_877.0688m/z 877.0688 4.08 384.7825 387.8645 351.6336 344.0255 330.3072 345.6141 4.09_132.0450m/z 132.0450 4.09 2454.8931 2264.3655 2305.2286 2480.8647 2098.2356 2338.3863 C8H9NO2 Acetaminophen Acetaminophen 2386 MEDIUM 4.09_212.0747m/z 212.0747 4.09 1932.1208 1410.7345 1795.0506 2070.3077 1697.1379 2083.0744 4.09_212.1227m/z 212.1227 4.09 15737.8830 14165.7352 14155.8522 14354.1157 12583.3244 15219.6168 4.09_353.1437m/z 353.1437 4.09 402.6624 328.2390 351.0022 313.7530 338.6104 353.3438 4.09_407.0609m/z 407.0609 4.09 5455.6775 5226.6296 5254.4248 5342.3256 5278.7454 5299.3613 4.09_446.9933m/z 446.9933 4.09 16291.7058 14836.5690 15959.6086 17135.3689 14331.3867 16216.1816 4.09_487.1132m/z 487.1132 4.09 1479.3040 1300.3463 1283.0057 1447.3935 1372.0675 1350.2733 4.09_560.1092m/z 560.1092 4.09 3567.2949 3287.0579 3452.5463 3358.3618 3408.0906 3369.3924 4.09_608.1140m/z 608.1140 4.09 2130.2553 2054.0015 2066.5704 2074.8401 2051.8676 2068.6078 4.09_675.9673m/z 675.9673 4.09 2504.3022 2675.4101 2661.2241 3084.9826 2400.7221 2855.8355 4.09_681.9840m/z 681.9840 4.09 1974.7212 1754.3057 1843.8393 2129.6094 1768.8757 1949.8286 4.09_795.0947m/z 795.0947 4.09 547.9613 463.2184 544.9190 480.4117 528.0039 531.7049 4.09_808.0962n 789.0784 4.09 2732.1267 2506.4658 2631.6986 2760.3320 2569.2685 2610.7206 4.09_82.9616m/z 82.9616 4.09 133.9814 101.7891 121.2770 127.6191 129.6136 142.0716 4.09_893.0165m/z 893.0165 4.09 904.8426 925.6094 872.8338 873.6151 817.7192 820.4174 4.09_926.1545m/z 926.1545 4.09 449.8612 426.1586 426.5472 399.0002 420.0161 384.0637 4.09_963.1459n 944.1280 4.09 1351.4648 1329.4816 1342.0065 1375.0153 1301.3772 1406.4604 4.09_985.1515n 984.1067 4.09 1549.9525 1396.0646 1471.7901 1449.7957 1342.4283 1441.6604 4.10_199.0383n 198.0225 4.10 743.0389 786.9482 686.7099 686.4864 722.2672 712.2219 4.10_212.0035m/z 212.0035 4.10 338166.2619 304156.1413 323894.0479 339610.0494 299994.2174 323503.5361 C8H7NO4S Indoxyl sulfate Indoxyl sulfate 43355 HIGH 4.10_279.9912m/z 279.9912 4.10 382.6988 225.8875 257.0991 282.4502 277.2732 279.6395 4.10_343.0663m/z 343.0663 4.10 22838.7360 23676.5272 22681.1439 22413.4194 23564.2805 23079.3566 4.10_540.0749m/z 540.0749 4.10 2342.8064 2250.3611 2255.6773 2318.6762 2312.1576 2263.8394 4.10_562.0665m/z 562.0665 4.10 1051.2795 956.1254 1001.6222 966.8697 920.0232 960.5711 4.10_578.0577m/z 578.0577 4.10 4931.6487 4349.6349 4691.8113 4770.6906 4561.9394 4625.3034 4.10_709.1231m/z 709.1231 4.10 967.3640 1026.2673 990.0502 978.2924 999.4997 1018.1252 4.10_714.1625m/z 714.1625 4.10 765.1555 692.4790 811.6750 840.9051 773.5371 831.4773 4.10_768.1063n 749.0884 4.10 2089.2360 2075.5934 2089.7519 2143.7933 2157.0520 2106.0345 4.10_773.0899m/z 773.0899 4.10 1099.9293 1028.8173 1108.0542 1171.6194 978.4503 1108.8341 4.10_813.0527m/z 813.0527 4.10 976.6956 781.6229 952.0364 950.0023 888.5244 980.7246 4.10_898.0980m/z 898.0980 4.10 1018.8872 971.0499 960.0313 1028.7576 913.9603 971.2228 4.10_904.1445m/z 904.1445 4.10 1020.8322 911.9422 966.7206 977.4363 885.7092 940.3508 4.10_914.1259m/z 914.1259 4.10 1101.2231 1013.8488 1117.9979 1055.0035 934.8594 1035.9180 4.10_930.1134m/z 930.1134 4.10 333.5939 325.1518 338.1442 331.3662 293.6832 289.9901 4.10_939.1435n 938.1011 4.10 1296.7209 1350.3024 1136.0022 1260.3924 1171.1479 1195.9219 4.10_949.1299m/z 949.1299 4.10 697.1738 671.7765 609.8772 709.0167 631.7195 675.9534 4.10_954.1051m/z 954.1051 4.10 326.4758 343.7584 360.8108 345.7608 272.7779 362.1053 4.11_253.1182m/z 253.1182 4.11 3645.2152 3947.2442 3620.2753 3602.2150 3790.8559 3623.8255 4.11_457.1504m/z 457.1504 4.11 2703.1887 2662.4277 2626.4916 2602.4163 2634.5502 2609.3396 4.11_505.0820m/z 505.0820 4.11 2514.7283 2482.2110 2475.6058 2490.0514 2467.9625 2448.3242 4.11_551.0453m/z 551.0453 4.11 524.9355 418.8579 470.2490 477.8697 463.9112 464.3236 4.11_557.0821n 556.0759 4.11 5996.0928 5281.4962 5682.8735 5794.9375 5618.2836 5723.3087 4.11_647.1459m/z 647.1459 4.11 829.8987 948.4320 907.7289 918.5927 939.3558 957.2857 4.11_688.1436n 687.1386 4.11 2310.9086 2391.4042 2273.0752 2272.7204 2250.3591 2221.3282 4.11_736.1342m/z 736.1342 4.11 1796.1132 1310.3324 1661.2055 1849.0429 1462.4645 1829.4031 4.11_934.1399m/z 934.1399 4.11 720.8820 678.9715 746.4545 793.4537 649.8099 764.0701 4.11_971.1185m/z 971.1185 4.11 814.4222 635.3210 748.7164 806.4979 693.1839 770.3485 4.11_993.1073m/z 993.1073 4.11 378.6281 333.7828 303.7505 300.1714 301.7127 323.0384 4.12_114.0280m/z 114.0280 4.12 94.6742 144.8991 117.6717 99.4725 117.9932 121.4121 4.12_265.0809m/z 265.0809 4.12 728.6323 758.0501 731.8682 721.3282 749.8965 715.3258 4.12_300.0701m/z 300.0701 4.12 2466.2820 2701.3549 2446.2808 2523.3441 2592.0235 2527.4345 4.12_303.0718m/z 303.0718 4.12 26662.7506 29106.0796 26660.5195 26764.1907 27719.2421 26650.6767 4.12_322.0595m/z 322.0595 4.12 613.0077 653.1281 615.5379 652.7862 649.8982 645.7749 4.12_393.1031m/z 393.1031 4.12 2333.2743 2524.4192 2301.1482 2412.6569 2476.5794 2396.7236 4.12_434.2122m/z 434.2122 4.12 497.2915 542.9056 500.9789 489.4547 514.9625 491.1680 4.12_534.1738m/z 534.1738 4.12 1052.6855 926.5721 1027.1192 1014.0294 1036.8689 988.0220 4.12_799.2494m/z 799.2494 4.12 779.5300 740.7643 749.2131 734.3167 819.3632 778.4618 4.14_123.0448m/z 123.0448 4.14 673.6972 720.9093 677.5748 676.8923 708.8555 667.1070 C7H8O2 4-Methylcatechol 4-Methylcatechol HMDB00873 MEDIUM 4.14_147.0653m/z 147.0653 4.14 3290.6112 3241.9859 3180.9235 3205.7880 3284.9297 3266.3452 4.14_178.0721m/z 178.0721 4.14 1024.2048 1156.7672 1030.2032 984.4085 1003.8704 994.0427 4.14_310.1153m/z 310.1153 4.14 14164.9433 16029.7482 14450.3867 13995.8127 15470.7706 14824.2833 4.14_352.0351m/z 352.0351 4.14 1543.7186 1467.1474 1462.4060 1415.3885 1363.8900 1393.8423 4.14_378.1668m/z 378.1668 4.14 694.2019 605.1044 622.2784 641.6454 651.9945 616.2568 4.14_425.1475m/z 425.1475 4.14 2135.6267 2336.2589 2155.5314 2137.6558 2285.9795 2202.7049 4.14_519.2298m/z 519.2298 4.14 711.5578 806.7287 694.4520 645.9204 749.1665 679.9396 4.14_541.2168m/z 541.2168 4.14 1301.9968 1380.3622 1327.0398 1259.7733 1390.2084 1365.0627 4.14_543.1314m/z 543.1314 4.14 1428.3456 1417.8784 1383.4713 1377.1323 1394.6272 1388.6297 4.14_650.2330m/z 650.2330 4.14 1955.0296 1849.7144 1896.1606 1934.0057 1995.0272 1961.6260 4.14_766.3003m/z 766.3003 4.14 762.4412 800.0818 770.3898 761.7684 789.6262 758.0756 4.14_775.2474m/z 775.2474 4.14 236.2803 196.1894 239.3946 280.7641 234.9705 242.8173 4.14_782.2700m/z 782.2700 4.14 677.0652 663.2976 714.4869 717.1780 734.3094 722.3929 4.14_874.3238m/z 874.3238 4.14 789.3443 833.0829 802.4790 766.6873 823.1976 875.0709 4.14_881.3367m/z 881.3367 4.14 1040.9574 896.4370 976.2869 1022.5918 1041.5472 1036.7906 4.14_990.3771m/z 990.3771 4.14 455.8149 541.4786 470.6238 439.2405 550.2133 456.5789 4.15_120.0751m/z 120.0751 4.15 5604.2971 5414.2513 5385.9490 5268.2629 5481.9824 5360.6575 4.15_143.0706m/z 143.0706 4.15 378.6236 465.8237 386.9272 382.3970 396.9225 408.5584 4.15_146.0908m/z 146.0908 4.15 3161.8762 3080.7793 3077.8162 3002.7701 3050.1045 3043.4015 4.15_164.1233m/z 164.1233 4.15 2571.3187 2504.8881 2512.5442 2475.0245 2564.8546 2460.2185 4.15_187.0605m/z 187.0605 4.15 542.7738 650.6008 573.1400 566.0036 616.3168 564.7041 4.15_208.1135m/z 208.1135 4.15 152620.7597 146463.6271 147622.7062 143580.7852 154315.8371 148860.4407 4.15_208.1556m/z 208.1556 4.15 875.5608 754.0840 872.6151 836.5678 834.3556 833.0151 4.15_208.2320m/z 208.2320 4.15 4756.8291 4455.2302 4224.3694 3860.2611 4389.7532 4624.8890 4.15_208.5058m/z 208.5058 4.15 463.7533 553.7888 433.3084 424.8264 511.6435 489.2006 4.15_228.0067m/z 228.0067 4.15 381.4955 422.4103 412.6325 396.0061 391.2216 392.9722 4.15_303.0168m/z 303.0168 4.15 464.4182 489.7666 420.5591 397.9196 459.0738 409.9249 4.15_417.2339m/z 417.2339 4.15 4778.7729 4959.6355 4638.0258 4468.3230 5151.4735 4836.4200 4.15_472.1598m/z 472.1598 4.15 493.8408 424.4603 467.0349 457.6466 433.0233 440.1512 4.15_484.2345m/z 484.2345 4.15 1160.4199 1290.0919 1186.4321 1162.8691 1209.1046 1208.5926 4.15_626.3545m/z 626.3545 4.15 740.3582 870.4606 633.8564 667.7575 853.5215 746.6194 4.15_664.3017m/z 664.3017 4.15 15784.8776 14203.1926 15001.2200 14496.6350 15442.8976 14934.0847 4.15_670.3187m/z 670.3187 4.15 5393.9896 4787.0955 4955.4387 4834.2009 5146.2507 4999.4995 4.15_680.2738m/z 680.2738 4.15 5134.0201 4975.7632 4880.2049 4828.1129 5047.1106 4922.3762 4.15_688.2699m/z 688.2699 4.15 4250.1993 4000.9323 4135.6951 4058.5261 4170.8666 3983.0732 4.15_696.3156m/z 696.3156 4.15 471.8150 427.8730 469.7490 427.8515 455.1148 462.3573 4.15_74.0256m/z 74.0256 4.15 147.7596 132.7949 139.2744 130.1559 144.3847 142.1147 4.15_75.0316m/z 75.0316 4.15 300.7316 284.9565 281.8487 269.3209 287.6948 277.3746 4.15_794.2524m/z 794.2524 4.15 209.1856 169.3019 183.0390 188.4696 198.1587 210.3528 4.15_859.4326m/z 859.4326 4.15 1206.1606 1245.8799 1254.1115 1213.2295 1389.9205 1310.9917 4.15_888.3868m/z 888.3868 4.15 4536.7765 4309.6126 4375.0554 4039.3530 4429.0442 4317.9549 4.15_911.3763m/z 911.3763 4.15 1096.4116 1035.1650 1103.3315 1109.1116 1065.7124 1049.8538 4.15_920.4365n 901.4186 4.15 1923.7463 1677.4024 1881.6973 1829.8823 1953.8001 1909.6269 4.16_135.0962m/z 135.0962 4.16 163.8073 129.2182 164.6365 138.9960 153.4453 147.9148 4.16_163.1167m/z 163.1167 4.16 449.7972 447.7549 430.9466 391.1719 433.1091 400.0627 4.16_230.0949m/z 230.0949 4.16 548.2163 485.4681 492.0481 498.3098 483.1997 477.1851 4.16_278.0700m/z 278.0700 4.16 15399.6895 16698.5717 15361.4663 15735.6905 15796.6600 16131.6962 C11H15N5O3S 5'-Methylthioadenosine 5'-Methylthioadenosine HMDB01173 HIGH 4.16_282.0468m/z 282.0468 4.16 4389.1478 4874.6558 4358.1937 4378.7768 4556.8778 4622.8077 4.16_295.0900m/z 295.0900 4.16 294.3940 251.6554 216.6811 263.5159 295.0347 286.4035 4.16_439.2164m/z 439.2164 4.16 27075.6019 24182.4756 25692.5448 24537.6479 26410.2995 25219.7775 C26H34O7 Fumagillin MEDIUM 4.16_447.1159m/z 447.1159 4.16 198.4722 356.3576 278.4813 217.4653 273.1770 262.5030 4.16_648.3241m/z 648.3241 4.16 2087.3816 1911.9760 1949.2332 1899.2107 1967.3551 1947.2118 4.16_879.4294m/z 879.4294 4.16 508.8146 413.4303 443.3594 407.7835 518.9408 436.1721 4.16_895.4037m/z 895.4037 4.16 4571.7234 3847.9412 4244.6242 4164.5397 4315.4875 4372.9204 4.17_119.0687m/z 119.0687 4.17 347.0299 340.6947 349.5756 352.0290 356.7945 352.1149 4.17_159.0646m/z 159.0646 4.17 98.5234 93.8095 88.3941 84.8945 117.4341 100.4236 4.17_183.1129m/z 183.1129 4.17 314.4643 417.8638 332.9210 319.3607 394.3610 377.9070 C9H18N2O3 Alanyl-Leucine Ala-Leu HMDB28691 HIGH 4.17_187.0063m/z 187.0063 4.17 544.4928 558.5967 562.1880 567.3288 582.4958 558.1152 4.17_190.0831n 189.0757 4.17 2730.9098 2871.5412 2678.6964 2671.1116 2770.1075 2736.2737 4.17_276.0997m/z 276.0997 4.17 1924.9318 1509.0561 1659.0691 1616.7065 1628.9295 1571.8827 4.17_285.1441m/z 285.1441 4.17 569.9585 708.4320 616.4958 632.8786 695.8578 661.5702 4.17_436.1292m/z 436.1292 4.17 548.9285 503.6554 527.5625 516.9261 512.3507 571.5700 4.17_501.1858m/z 501.1858 4.17 2415.7772 2016.0570 2230.8973 2121.5126 2189.8711 2139.6631 4.17_669.3109m/z 669.3109 4.17 658.8638 587.3396 618.7485 542.0806 665.3040 595.3388 4.17_723.2787m/z 723.2787 4.17 649.4727 622.8521 597.0755 631.5193 672.3795 681.5380 4.17_725.2711m/z 725.2711 4.17 1474.2797 1271.8407 1394.4773 1331.6542 1338.1212 1367.9544 4.17_732.2831m/z 732.2831 4.17 666.9142 528.5510 594.3689 598.9433 610.6644 618.6282 4.17_849.2546m/z 849.2546 4.17 1116.5377 1229.9568 1183.5444 1165.1828 1182.2658 1121.0094 4.18_182.0270m/z 182.0270 4.18 309.9965 354.4396 340.4059 320.1434 323.2824 339.1420 4.18_194.0813m/z 194.0813 4.18 426.8915 484.4693 416.3247 393.2959 383.7551 400.4973 4.18_210.0761m/z 210.0761 4.18 477.6689 581.0704 496.3929 482.5297 512.7683 498.5942 4.18_246.1208n 227.1030 4.18 4723.7313 5533.4453 5094.8739 4930.4038 5361.3464 5323.9149 4.18_264.0876m/z 264.0876 4.18 211.2976 212.2544 209.0546 223.7263 219.5871 261.3402 4.18_267.0951m/z 267.0951 4.18 906.7669 997.0828 914.4529 882.8675 1000.9987 969.3198 4.18_274.0382m/z 274.0382 4.18 7150.1935 7569.1977 7103.1121 7249.8311 7125.7418 7421.5516 4.18_278.9995m/z 278.9995 4.18 227.4608 169.7358 200.4473 165.1180 177.8439 186.2174 4.18_289.0744m/z 289.0744 4.18 348.1387 401.5360 370.5885 343.9244 409.6098 326.3804 4.18_354.1083m/z 354.1083 4.18 1764.9779 1680.1302 1667.3410 1787.7792 1783.2135 1774.8051 4.18_382.0992m/z 382.0992 4.18 11879.1616 13095.1739 12043.8558 12597.8589 12316.5046 12669.7659 4.18_391.0264m/z 391.0264 4.18 1536.6807 1649.6534 1583.9497 1607.7027 1595.2907 1643.3046 4.18_480.1022m/z 480.1022 4.18 1990.7623 1837.8939 1985.3843 2021.6552 1880.3177 1883.2451 4.18_492.1786m/z 492.1786 4.18 779.2366 808.3352 819.4750 845.0954 895.0125 910.2475 4.18_674.2030m/z 674.2030 4.18 5501.4496 4325.1681 4894.9150 5004.5033 4654.4794 4788.8922 4.18_892.2710m/z 892.2710 4.18 3819.6730 2734.6801 3273.5929 3441.5155 2969.0759 3230.0808 4.18_899.2940m/z 899.2940 4.18 1353.3684 892.6386 1177.4120 1270.6188 1005.6067 1168.0745 4.18_905.3037m/z 905.3037 4.18 1047.2279 726.4722 914.5204 904.3383 814.4059 889.6008 4.18_915.2673m/z 915.2673 4.18 803.6215 433.2713 656.3482 709.0607 577.9753 705.8841 4.19_203.0023m/z 203.0023 4.19 396.1890 472.0707 379.8540 409.2169 384.9270 396.6501 4.19_217.0164m/z 217.0164 4.19 1443.3570 1334.1008 1392.8652 1464.1765 1337.4755 1453.4044 4.19_421.1213m/z 421.1213 4.19 2643.3597 2301.4190 2477.8764 2470.7618 2452.6172 2387.0055 4.19_443.1040m/z 443.1040 4.19 14205.2810 9902.3075 12276.6880 12468.8661 11421.2888 11805.0028 4.19_495.0564m/z 495.0564 4.19 1906.3664 1600.4826 1677.4390 1743.1664 1605.6771 1690.7530 4.19_617.0940m/z 617.0940 4.19 1858.5718 1697.4355 1762.6949 1800.7708 1779.3106 1785.8569 4.19_668.1879m/z 668.1879 4.19 7546.3957 5482.5317 6594.2874 6963.9393 6152.3825 6727.2150 4.19_684.1609m/z 684.1609 4.19 1485.9727 1173.5108 1316.1997 1371.1773 1311.5242 1375.4487 4.19_863.3196m/z 863.3196 4.19 852.4667 618.6724 759.7446 760.7087 721.6002 715.3184 4.19_903.1792m/z 903.1792 4.19 1917.9662 1747.8170 1763.0099 1942.3816 1903.9040 1887.0909 4.20_212.0038m/z 212.0038 4.20 474941.8960 439817.2583 465235.7087 466108.5930 472318.2870 475298.6086 C8H7NO4S Indoxyl sulfate Indoxyl sulfate 43355 HIGH 4.20_291.9582m/z 291.9582 4.20 1697.0144 1769.4228 1683.7904 1693.8302 1747.2292 1746.7048 4.20_345.0586m/z 345.0586 4.20 1189.2578 1259.4884 1149.9836 1159.2166 1175.4330 1204.2360 4.20_423.0250m/z 423.0250 4.20 2681.2488 2726.4956 2625.7347 2644.7022 2675.6259 2711.7341 4.20_425.0112m/z 425.0112 4.20 11913.1389 12891.2385 12091.5757 12138.3486 13328.8691 12670.6443 4.20_590.1294m/z 590.1294 4.20 2116.2470 2255.3707 2058.6266 2151.0304 2065.9245 2056.2357 4.20_595.1090m/z 595.1090 4.20 7004.1264 7171.2639 6974.1653 7123.3841 7119.6149 7106.2102 4.20_634.1321m/z 634.1321 4.20 5700.4647 6559.2929 5959.2489 6000.9621 6788.9886 6290.3569 4.20_672.0805m/z 672.0805 4.20 6540.1046 5307.1485 5827.9687 6142.4071 5700.8056 5928.9239 4.20_688.0595m/z 688.0595 4.20 2286.8090 2083.5738 2188.0433 2253.5740 2302.2592 2345.5461 4.20_758.1774m/z 758.1774 4.20 971.5935 971.3311 946.5954 966.7464 982.6147 945.1724 4.20_808.1191m/z 808.1191 4.20 3368.6030 3469.2743 3290.8239 3405.6533 3407.0069 3419.5917 4.20_847.1410m/z 847.1410 4.20 2564.8323 3179.4549 2676.8927 2776.4459 3031.9820 2921.6927 4.20_867.1993m/z 867.1993 4.20 739.8433 746.8012 777.2738 777.1232 769.3133 791.6694 4.20_869.1233m/z 869.1233 4.20 7467.2655 6959.6924 7276.2316 7423.2233 7468.2534 7644.1170 4.20_896.1673m/z 896.1673 4.20 2243.5440 2218.6365 2134.3054 2267.1884 2259.9949 2371.6433 4.20_941.2048m/z 941.2048 4.20 607.2888 850.8488 692.4743 740.2768 784.2938 796.4139 4.20_963.1951m/z 963.1951 4.20 485.0849 544.0341 517.8319 567.1144 495.3714 531.1445 4.20_969.2060m/z 969.2060 4.20 377.6910 509.8501 408.2312 440.0620 418.7946 476.1587 4.20_971.1776m/z 971.1776 4.20 476.8622 565.3806 528.7907 510.6329 556.2616 556.7928 4.21_132.0450m/z 132.0450 4.21 4071.8370 4024.0465 3953.1377 4012.4743 4005.2252 3961.2060 4.21_212.0747m/z 212.0747 4.21 3935.6532 4176.7719 3841.5933 3868.0529 3839.7859 3760.9350 4.21_212.1228m/z 212.1228 4.21 21617.2177 20354.2599 19649.3459 18642.3908 19816.4499 21472.3829 4.21_336.0389m/z 336.0389 4.21 12394.6224 11290.5193 11760.1351 11869.8499 11487.4511 11767.8327 4.21_339.0651m/z 339.0651 4.21 7855.2058 7044.6271 7152.3585 7266.1722 7121.5062 7111.9069 4.21_446.9933m/z 446.9933 4.21 27441.8847 23503.4331 25284.3961 25483.2818 25035.9866 25373.8002 4.21_514.0655m/z 514.0655 4.21 2356.7750 2438.3070 2298.8035 2371.5490 2372.1025 2425.9133 4.21_518.0948m/z 518.0948 4.21 1149.3273 1085.9156 1081.8176 1100.7447 1045.7239 1051.5707 4.21_541.0773m/z 541.0773 4.21 1949.4996 1984.7066 1969.3975 2026.1823 1958.4651 2027.8036 4.21_548.0605m/z 548.0605 4.21 1198.2970 1163.7549 1107.5262 1173.1181 1157.9936 1213.0272 4.21_573.1435m/z 573.1435 4.21 1288.4891 1214.5381 1188.0787 1242.0438 1187.2101 1188.6002 4.21_675.9668m/z 675.9668 4.21 5305.5021 5137.1837 5414.0119 5449.6368 5700.1755 5739.3971 4.21_679.0183n 678.1005 4.21 4347.8891 3734.2892 3929.3522 3958.9682 3883.6381 3915.3876 4.21_761.1918m/z 761.1918 4.21 778.0092 812.2073 736.8305 787.6262 802.0664 800.2663 4.21_81.9550m/z 81.9550 4.21 157.4374 170.5806 157.0281 150.7358 166.6933 166.8047 4.21_82.9615m/z 82.9615 4.21 185.9308 215.9183 202.1657 207.5538 221.5913 210.9907 4.21_907.0875m/z 907.0875 4.21 2157.8116 1988.7583 1988.5570 2202.8642 1981.9337 2191.3300 4.21_910.9588m/z 910.9588 4.21 1183.6169 1127.4970 1172.5602 1208.3635 1155.2679 1247.5344 4.21_962.2185m/z 962.2185 4.21 304.9520 323.9825 305.0401 341.7175 342.7229 323.8510 4.21_974.1968m/z 974.1968 4.21 419.9977 603.9949 429.6859 575.1612 447.2117 639.3591 4.21_993.1676m/z 993.1676 4.21 683.8815 790.7564 640.4756 734.8000 728.4438 706.9545 4.21_996.1930m/z 996.1930 4.21 760.1707 870.5721 661.8289 638.1566 788.0731 825.1436 4.22_249.0069m/z 249.0069 4.22 1036.9979 930.7168 960.1222 956.0485 901.3581 925.3449 4.22_462.9670m/z 462.9670 4.22 497.7463 418.6755 487.3734 430.1773 484.6787 463.0635 4.22_508.9653m/z 508.9653 4.22 452.1855 371.2996 422.2790 400.1130 350.0190 399.1243 4.22_526.0802m/z 526.0802 4.22 3238.5785 3089.4055 3111.2333 3056.1486 3001.8664 3013.2261 4.22_579.0987m/z 579.0987 4.22 7086.2325 7500.7125 7178.0535 7563.0714 7457.9095 7331.0309 4.22_584.0960m/z 584.0960 4.22 1548.0569 1704.2918 1559.0149 1628.4168 1646.2883 1507.4731 4.22_588.1378m/z 588.1378 4.22 1027.6043 1128.3812 1121.8455 1077.1606 1117.6663 1035.7315 4.22_629.1086m/z 629.1086 4.22 1775.5172 2018.2254 1826.3473 1854.3763 1922.4222 1939.7092 4.22_681.9846m/z 681.9846 4.22 2430.9518 2070.8748 2215.1515 2308.6053 2216.9335 2295.1643 4.22_742.1362m/z 742.1362 4.22 818.5009 940.4446 832.0599 895.0362 861.7933 875.5014 4.22_796.1776m/z 796.1776 4.22 554.0223 648.5673 580.1615 599.5797 682.3458 543.1315 4.22_842.1326m/z 842.1326 4.22 490.8180 548.6138 514.9224 565.9674 527.9429 523.8560 4.22_864.0979m/z 864.0979 4.22 1121.1927 1200.2559 1162.4611 1277.4991 1259.4936 1271.7423 4.22_891.1502m/z 891.1502 4.22 431.1867 424.0534 473.1982 471.7481 458.7701 448.6897 4.23_160.0402m/z 160.0402 4.23 460.4972 399.7307 399.7346 375.2006 375.9833 326.2604 C9H9NO3 Hippuric acid Hippuric acid HMDB00714 HIGH 4.23_198.0263m/z 198.0263 4.23 341.1639 335.8879 339.4201 312.1536 292.2770 293.8422 4.23_231.0863m/z 231.0863 4.23 615.4605 491.2120 579.0212 550.4652 517.3482 524.8091 4.23_251.0113m/z 251.0113 4.23 1063.9389 996.9591 1033.3812 973.0736 1051.6118 1030.6997 4.23_265.9789m/z 265.9789 4.23 870.3862 775.9996 809.8098 802.6001 780.5677 831.6333 4.23_361.0596m/z 361.0596 4.23 2204.0616 1971.4804 2037.6611 2060.0631 2018.7531 1976.9970 4.23_375.1283m/z 375.1283 4.23 4849.8759 4603.8862 4619.0135 4620.4659 4456.0544 4557.0811 4.23_569.1115m/z 569.1115 4.23 1190.8255 1282.6881 1220.4562 1287.4818 1304.2133 1297.2854 4.23_583.1741m/z 583.1741 4.23 2143.3274 2573.1051 2255.6323 2404.7442 2965.5401 2314.7296 4.23_663.1535m/z 663.1535 4.23 2247.1571 2082.0245 2089.5744 2164.0667 2133.4777 2157.2165 4.23_667.0481m/z 667.0481 4.23 602.5062 560.1695 533.9530 570.8208 617.4795 518.3157 4.23_83.0506m/z 83.0506 4.23 313.1458 228.8214 283.0328 280.6790 273.1682 286.7203 4.23_882.2085m/z 882.2085 4.23 658.8320 790.7190 745.5297 703.6227 670.2818 751.6483 4.23_887.2235m/z 887.2235 4.23 645.1930 607.2300 620.6102 650.6056 663.8204 577.1756 4.23_913.1322m/z 913.1322 4.23 720.7862 789.2973 657.6969 842.4628 835.6084 786.4745 4.24_116.0502m/z 116.0502 4.24 262.4749 215.5311 243.3500 242.0765 241.8913 206.0309 C8H7N Benzeneacetonitrile 25979 MEDIUM 4.24_142.0653m/z 142.0653 4.24 225.3659 211.9479 206.8107 190.3265 182.2813 200.8167 4.24_203.0818m/z 203.0818 4.24 7023.4181 5904.8507 6552.1991 6462.2638 6182.5113 6454.1022 C11H12N2O2 L-Tryptophan Tryptophan HMDB00929 HIGH 4.24_295.9546m/z 295.9546 4.24 403.3564 331.9397 369.2316 338.4114 383.2059 342.4723 4.24_332.0439m/z 332.0439 4.24 1607.3479 1408.1932 1505.6834 1485.5712 1445.0767 1459.8801 4.24_434.1836m/z 434.1836 4.24 1039.1147 784.3443 907.1987 914.4143 878.4187 916.5991 4.24_500.0600m/z 500.0600 4.24 952.5628 764.6221 790.7683 818.9040 805.5190 759.7755 4.24_894.2279m/z 894.2279 4.24 563.5190 641.2720 545.7309 607.3288 603.3656 640.7479 4.25_178.0502m/z 178.0502 4.25 571.4176 562.9116 555.4654 526.5521 496.5434 512.9914 4.25_187.0602m/z 187.0602 4.25 805.0952 756.8357 791.8737 754.2092 749.5076 737.9529 4.25_222.0719m/z 222.0719 4.25 210.1820 165.4405 203.7235 176.2374 172.7394 185.6113 4.25_240.0505m/z 240.0505 4.25 903.4428 917.4987 936.4912 921.6257 892.8358 935.5757 4.25_271.0718m/z 271.0718 4.25 916.2704 716.5547 872.1026 779.5066 758.9183 773.2526 4.25_279.9887m/z 279.9887 4.25 774.3683 601.8575 694.5364 662.4279 614.2912 637.6180 4.25_280.1335m/z 280.1335 4.25 297.9619 300.6356 297.1864 282.9572 395.3446 232.8068 4.25_370.1651m/z 370.1651 4.25 540.1956 463.6539 498.7223 465.8689 653.9139 379.6003 4.25_539.1518m/z 539.1518 4.25 690.6352 655.8050 674.6865 663.0983 613.9379 616.6373 4.25_544.1067m/z 544.1067 4.25 1173.7604 1170.2348 1135.4311 1156.1683 1146.6314 1147.6529 4.26_108.0223m/z 108.0223 4.26 282.0153 251.0354 298.4816 280.2805 287.7019 288.8621 4.26_146.0575n 145.0498 4.26 5528.3610 4781.7596 5213.0458 5307.7064 5064.8159 5075.5815 C6H10O4 Methylglutaric acid Methylglutaric acid HMDB00752 HIGH 4.26_151.0394m/z 151.0394 4.26 3735.0957 3409.4330 3566.1155 3571.6452 3441.1656 3552.5544 C8H8O3 p-Hydroxyphenylacetic acid P-Hydroxyphenylacetic acid HMDB00020 HIGH 4.26_169.0496m/z 169.0496 4.26 783.4513 728.2883 736.8241 765.2923 715.5795 762.3684 4.26_209.0428m/z 209.0428 4.26 719.5449 654.1373 721.7652 692.0903 635.6153 623.7659 4.26_211.0604m/z 211.0604 4.26 4283.3679 4315.5749 4226.7247 5130.0283 5132.4453 5195.7285 C10H12O5 Propyl gallate MEDIUM 4.26_446.0538m/z 446.0538 4.26 1345.5666 1257.4374 1374.7977 1309.6229 1281.2023 1328.6734 4.26_92.0272m/z 92.0272 4.26 90.6258 74.1674 78.5204 79.5842 71.1188 81.3629 4.26_93.0345m/z 93.0345 4.26 66.7478 57.1347 61.3207 56.0209 60.6617 56.1088 C6H8O2 "(2E,4E)-2,4-Hexadienoic acid" 38358 HIGH 4.27_101.0609m/z 101.0609 4.27 935.6407 830.3212 884.6787 908.3062 859.9012 893.1445 4.27_437.1253m/z 437.1253 4.27 492.6956 458.3082 485.1356 512.2381 428.3203 469.5407 4.28_235.0172m/z 235.0172 4.28 753.3128 609.1274 664.1733 624.9204 582.3966 599.3983 4.28_276.0997m/z 276.0997 4.28 2327.2730 1851.4920 2115.8811 2014.6711 1997.0756 1971.7848 4.28_319.1433m/z 319.1433 4.28 288.8182 422.1441 365.6287 349.3699 344.8273 399.6399 4.28_341.9594m/z 341.9594 4.28 556.4386 401.5304 459.8620 457.4131 473.2531 442.4006 4.28_463.0539m/z 463.0539 4.28 5315.4385 5852.9734 5489.2526 5523.9586 5572.8135 5644.0505 4.29_234.9934m/z 234.9934 4.29 969.4929 867.9183 924.1379 916.8763 895.4794 944.3938 4.30_227.0528m/z 227.0528 4.30 216.2277 221.4232 174.7847 200.1681 173.6518 195.4863 4.30_269.0645m/z 269.0645 4.30 459.3311 436.7081 415.9050 394.4464 446.4711 411.1822 4.30_322.1392m/z 322.1392 4.30 2229.9827 2344.4472 2374.1085 2325.7879 2253.0134 2264.7192 4.31_147.0653m/z 147.0653 4.31 4140.5025 4166.0268 4113.2889 4134.9183 4062.2889 4156.2092 4.31_182.0457m/z 182.0457 4.31 721.5009 679.7935 657.1068 636.5666 651.3230 660.7120 4.31_258.0433m/z 258.0433 4.31 8200.0789 8187.1212 8217.7872 8284.3918 8087.5874 8215.0849 4.31_261.0074m/z 261.0074 4.31 25338.4636 28060.5652 25839.9702 26328.2570 26537.9299 26827.5910 4.31_282.9885m/z 282.9885 4.31 1826.1896 1610.8316 1682.0511 1712.6922 1701.5481 1699.2335 4.31_297.1021m/z 297.1021 4.31 1227.6877 1197.6114 1176.6798 1175.2670 1143.4271 1178.7600 4.31_322.0050m/z 322.0050 4.31 925.8512 984.1212 889.2050 954.2003 924.0920 980.1514 4.31_344.9599m/z 344.9599 4.31 544.4207 324.1187 390.8657 362.6261 418.4895 359.0108 4.32_286.0081m/z 286.0081 4.32 613.0860 623.2992 578.6068 613.3825 593.6625 586.7022 4.32_311.0717m/z 311.0717 4.32 1144.5041 1134.8167 1133.1145 1103.2915 1067.2751 1098.3571 4.32_358.1044m/z 358.1044 4.32 760.2900 791.7503 761.0859 796.6536 788.0227 809.4364 4.32_472.1511m/z 472.1511 4.32 1032.9355 1020.4885 957.3906 967.6182 976.8097 990.1097 4.33_165.0511m/z 165.0511 4.33 1724.9834 1686.6378 1672.4512 1625.4082 1581.8876 1563.2237 4.33_167.0707m/z 167.0707 4.33 324.9950 300.4117 295.9941 296.6994 283.9596 271.7595 4.33_199.0614m/z 199.0614 4.33 202.8273 200.4626 203.5922 217.8774 195.9180 199.9475 4.33_200.9797m/z 200.9797 4.33 593.7171 478.4815 522.1160 480.5986 394.2680 469.8001 4.33_238.0649m/z 238.0649 4.33 485.2132 506.1660 473.0390 473.6390 502.8556 483.5280 4.33_247.0270m/z 247.0270 4.33 13075.2730 13039.1122 13095.9046 12992.1618 12861.0153 13178.9618 4.33_417.1076m/z 417.1076 4.33 1965.7410 1809.8257 1884.8306 1823.1139 1704.7735 1746.5340 4.34_204.0542m/z 204.0542 4.34 787.1204 803.0391 806.2497 767.1814 726.5827 762.3670 4.34_294.0433m/z 294.0433 4.34 662.0571 639.4726 641.3098 637.2919 659.3859 655.6070 4.34_427.1171m/z 427.1171 4.34 3034.8725 3000.8869 2940.1365 2963.0542 2980.6521 2931.0993 4.36_141.0542m/z 141.0542 4.36 92.1726 92.8698 107.2124 115.4374 103.6151 124.0908 4.36_145.9299m/z 145.9299 4.36 401.9248 244.4343 340.4370 329.5439 315.6342 304.0522 4.37_185.0444m/z 185.0444 4.37 547.1202 677.1370 595.9361 661.9827 623.3513 648.6286 4.37_187.0963m/z 187.0963 4.37 349.8539 366.7572 373.6441 360.8003 399.1417 418.0230 4.37_215.0918m/z 215.0918 4.37 419.8844 390.8278 403.0986 424.6631 410.2022 426.0085 4.37_217.0167m/z 217.0167 4.37 4342.3560 4389.1985 4305.8010 4338.8815 4288.1385 4239.7790 4.37_231.0860m/z 231.0860 4.37 625.7732 609.3249 660.2092 648.8468 668.6980 638.5258 4.37_233.1017m/z 233.1017 4.37 355.0544 379.9390 360.1907 368.9900 359.4460 356.8751 4.37_253.0665m/z 253.0665 4.37 952.1872 872.3806 853.2634 908.0653 825.4392 830.9934 4.38_118.0296m/z 118.0296 4.38 1229.9442 1219.5220 1225.5870 1245.6960 1168.9268 1175.4671 C7H7NO2 2-Aminobenzoic acid 2-Aminobenzoic acid 30754 HIGH 4.38_197.9858m/z 197.9858 4.38 3911.3086 3602.0753 3870.8101 3743.8793 3647.4125 3620.7718 4.38_307.0071m/z 307.0071 4.38 3932.5179 4039.9466 3748.3126 3847.5257 3730.3631 3767.0949 4.38_414.0414m/z 414.0414 4.38 1260.5634 1066.0134 1177.7116 1171.9208 1151.4112 1154.1383 4.38_480.1333m/z 480.1333 4.38 1166.1165 1160.8230 1129.2120 1184.2265 1185.4205 1133.5685 4.39_129.0544m/z 129.0544 4.39 138.6040 148.2827 148.7687 151.1436 119.8593 133.5664 4.39_172.0403m/z 172.0403 4.39 173.1602 163.3334 144.4773 122.2104 129.5995 114.4381 4.39_178.0502m/z 178.0502 4.39 833.5205 805.9269 843.7915 829.1570 784.5202 815.0516 C9H9NO3 Hippuric acid Hippuric acid HMDB00714 HIGH 4.39_264.0896m/z 264.0896 4.39 1005.5434 1059.4259 1059.7702 1045.1719 1017.3397 1077.2932 4.39_324.0723m/z 324.0723 4.39 90161.3303 93957.4282 92205.4031 92244.2831 92904.2303 92847.5287 4.39_346.0537m/z 346.0537 4.39 11009.9440 9794.8844 10602.2208 10454.6851 10251.3663 10279.4505 4.39_354.0820m/z 354.0820 4.39 3343.4352 3317.5953 3363.7311 3302.5796 3348.2974 3288.5362 4.39_559.0612m/z 559.0612 4.39 2417.0968 2339.0670 2421.4972 2344.5041 2341.4152 2280.4843 4.39_649.1506m/z 649.1506 4.39 3043.5157 3825.0271 3310.9970 3371.5781 3277.8915 3415.8861 4.39_671.1321m/z 671.1321 4.39 6105.1242 7048.0207 6577.4984 6656.3145 6504.5720 6704.7264 4.39_679.1582m/z 679.1582 4.39 930.5220 1118.5391 950.6660 1032.5398 979.6629 1039.0063 4.39_687.1087m/z 687.1087 4.39 3766.0340 3851.8699 3762.4822 3853.6261 3771.9784 3807.7415 4.39_693.1253m/z 693.1253 4.39 2105.6949 2208.0419 2094.4567 2113.5080 2079.4083 2147.1118 4.39_906.1449m/z 906.1449 4.39 2676.0319 3121.7065 2824.1520 2928.6715 2877.5987 2912.5166 4.40_127.0401m/z 127.0401 4.40 1028.1106 887.3004 970.9081 946.4884 884.9790 911.7350 C6H10O4 Methylglutaric acid Methylglutaric acid HMDB00752 MEDIUM 4.40_150.0883n 149.0588 4.40 1201.3507 1072.1713 1194.2377 1138.2193 1090.7572 1125.7230 4.40_184.0071m/z 184.0071 4.40 858.6882 732.0247 833.3010 777.2280 777.0581 805.8936 4.40_201.0740m/z 201.0740 4.40 813.8609 837.3921 791.4645 752.7421 812.6927 801.4968 4.40_237.0747m/z 237.0747 4.40 529.6407 578.9453 550.0289 579.6750 549.8729 608.3665 4.40_271.0198m/z 271.0198 4.40 2038.3222 1672.9276 1860.5752 1916.1387 1863.1030 1848.6306 4.40_317.0334m/z 317.0334 4.40 13293.3269 13091.4211 13288.1162 13205.5928 12899.5285 12927.3601 4.40_346.1604m/z 346.1604 4.40 248.0357 292.3801 288.9332 247.0504 276.7196 257.9459 4.40_571.0423m/z 571.0423 4.40 2512.5867 2534.7076 2572.0877 2512.4059 2482.5669 2473.5606 4.40_573.0364m/z 573.0364 4.40 1870.3361 1948.3550 1928.5835 1922.0526 1820.4710 1843.9028 4.40_875.1647m/z 875.1647 4.40 387.2051 384.3169 368.6528 379.2998 308.7350 337.3681 4.41_191.0213m/z 191.0213 4.41 1884.4924 1825.2747 1805.8969 1786.1108 1831.4591 1752.5741 4.41_201.1124m/z 201.1124 4.41 134.2909 153.3121 164.3568 144.1904 151.9540 162.5228 C10H18O4 Sebacic acid Sebacic acid 41865 MEDIUM 4.41_207.0640m/z 207.0640 4.41 735.7836 669.6527 681.8716 765.0226 652.3005 645.5401 4.41_228.0858m/z 228.0858 4.41 218.3090 225.8546 240.9760 231.6796 238.7928 242.3877 C10H17NO6 Linamarin Linamarin 16441 MEDIUM 4.41_280.9844m/z 280.9844 4.41 1258.9475 1016.8181 1160.3977 1085.3746 1078.4290 1041.2101 4.41_306.0403n 287.0225 4.41 10252.6408 10105.3829 10212.5132 10259.1413 9961.9152 10000.7895 C18H15As Triphenylarsine MEDIUM 4.41_377.1437m/z 377.1437 4.41 6875.0882 7141.5850 6891.3765 6928.6800 7070.0716 6979.2117 4.41_717.1378m/z 717.1378 4.41 1106.7792 1225.1574 1159.8253 1198.7282 1145.3502 1201.9156 4.41_733.1076m/z 733.1076 4.41 810.9244 873.6311 888.3286 863.6976 830.5482 853.7640 4.42_121.0292m/z 121.0292 4.42 24568.7468 21957.3590 23519.5470 23521.6285 23153.8404 22902.3447 C7H6O2 2-Hydroxybenzaldehyde 2-Hydroxybenzaldehyde 16008 MEDIUM 4.42_135.0444m/z 135.0444 4.42 1138.7610 1057.5887 1104.2507 1093.8170 1083.4490 1060.3367 4.42_138.0673n 119.0494 4.42 1939.7394 1842.7417 1869.5623 1890.4068 1889.5271 1904.8612 C8H10O2 Tyrosol HMDB04284 HIGH 4.42_150.0557m/z 150.0557 4.42 2635.3602 2700.2187 2655.9584 2688.7058 2587.1452 2648.0247 C8H11NO3 Norepinephrine Xi-Norepinephrine 18357 MEDIUM 4.42_182.0568n 181.0502 4.42 21270.0813 19226.0044 20357.9296 20249.7837 20043.5605 19798.6254 C9H10O4 Hydroxyphenyllactic acid Hydroxyphenyllactic acid HMDB00755 HIGH 4.42_187.0069m/z 187.0069 4.42 380.8370 312.9041 427.9916 378.8037 441.0178 439.3960 4.42_230.0118m/z 230.0118 4.42 29760.1278 29705.1066 29609.8989 30083.3915 29540.3380 29440.8915 4.42_297.0538m/z 297.0538 4.42 2555.7380 2392.4308 2451.2008 2459.0762 2410.6722 2404.7665 4.42_363.1079m/z 363.1079 4.42 1481.7200 1297.8617 1409.2578 1384.4902 1314.0764 1318.5875 4.42_370.0776m/z 370.0776 4.42 39197.8297 42815.6805 40719.5546 41358.9760 41906.9130 41658.0798 4.42_385.0894m/z 385.0894 4.42 7163.3974 5845.9854 6597.7788 6478.2392 6381.4853 6320.0153 4.42_392.0584m/z 392.0584 4.42 4976.3830 4595.0557 4802.1015 4764.6764 4638.8107 4687.8089 4.42_407.0651m/z 407.0651 4.42 2859.2886 2432.6724 2649.1170 2618.7339 2610.9578 2595.2065 4.42_416.0248m/z 416.0248 4.42 2037.0054 1634.9877 1846.3186 1824.1608 1744.6079 1797.5486 4.42_422.9913m/z 422.9913 4.42 589.2685 520.3818 549.3245 564.7264 518.1532 535.8745 4.42_423.0883m/z 423.0883 4.42 2811.1644 2622.0125 2742.2937 2722.0061 2739.4362 2780.1840 4.42_454.0267m/z 454.0267 4.42 1750.2532 1525.7470 1658.0779 1579.3963 1577.2401 1615.4747 4.42_581.1207m/z 581.1207 4.42 2727.7202 2839.6973 2661.1225 2820.5426 2784.2709 2794.8338 4.42_583.1085m/z 583.1085 4.42 3010.9788 2796.6373 2928.3764 2898.9450 2861.2703 2885.9834 4.42_590.0841m/z 590.0841 4.42 1865.6071 1735.5821 1839.6231 1901.8152 1823.4165 1849.2909 4.42_741.1571m/z 741.1571 4.42 1726.3915 2092.3957 1839.2557 1935.7889 1952.0776 1935.9597 4.42_763.1392m/z 763.1392 4.42 1592.3626 1692.5908 1565.3168 1644.3142 1632.9199 1619.7136 4.42_765.1382m/z 765.1382 4.42 2888.8054 3207.7007 2958.2027 3011.6122 3114.9755 3096.1437 4.42_779.1151m/z 779.1151 4.42 776.9742 814.7429 797.4716 800.0354 758.7181 787.0923 4.42_785.1213m/z 785.1213 4.42 703.6599 658.4677 680.2758 690.3345 682.7367 684.6312 4.42_787.1465m/z 787.1465 4.42 973.0861 931.2916 985.7630 985.6035 936.6294 926.6477 4.42_794.1154m/z 794.1154 4.42 1033.4177 1001.0184 1066.1138 1072.0348 1009.3101 1034.5421 4.42_801.1012m/z 801.1012 4.42 736.4445 782.7286 809.5144 767.0718 743.2180 792.2347 4.42_87.0089m/z 87.0089 4.42 876.0529 1035.3849 953.6546 976.5221 976.1535 983.9335 C3H6O4 Glyceric acid Glyceric acid 32398 MEDIUM 4.42_93.0348m/z 93.0348 4.42 234.5161 224.0767 235.7623 244.3684 229.2172 223.8636 C6H8O2 "(2E,4E)-2,4-Hexadienoic acid" 38358 MEDIUM 4.43_111.0083m/z 111.0083 4.43 6485.1333 7732.9628 7147.2150 7326.5878 7466.5942 7425.3268 C5H6O4 Itaconic acid Itaconic acid HMDB02092 HIGH 4.43_112.0766m/z 112.0766 4.43 212.7367 193.9732 196.1160 209.9320 200.4435 202.6797 C6H13NO2 L-Isoleucine Isoleucine 17191 MEDIUM 4.43_130.9983m/z 130.9983 4.43 183.4177 208.3395 196.1282 234.9813 220.6689 221.8998 C4H6O6 Tartaric acid Tartaric acid 15671 MEDIUM 4.43_209.0440m/z 209.0440 4.43 758.9406 702.0869 690.0130 756.4087 712.8111 726.1128 4.43_220.0410n 219.0501 4.43 20716.3511 24348.0982 22088.2069 22702.5556 23314.2215 23174.5394 C9H8N4OS Thidiazuron MEDIUM 4.43_254.1135m/z 254.1135 4.43 1858.4074 1838.8210 1839.8685 1828.3369 1805.2452 1865.3289 4.43_322.0908m/z 322.0908 4.43 1340.8387 1271.1024 1325.3964 1300.9205 1328.7821 1333.0317 4.43_360.1020m/z 360.1020 4.43 3314.0633 2844.1019 3079.0203 3011.4638 2954.2827 2972.4974 4.43_612.1114m/z 612.1114 4.43 8903.7759 9208.6720 8930.9264 9035.2401 8973.0703 8932.8235 4.43_621.1086m/z 621.1086 4.43 2962.3334 2833.9061 2915.3449 2876.6403 2869.8427 2743.8615 4.44_219.9988m/z 219.9988 4.44 422.5870 414.1753 438.0913 412.8546 414.5820 398.7615 4.44_291.0177m/z 291.0177 4.44 1964.3830 1829.3139 1789.2405 1868.7355 1864.0938 1865.7723 4.44_605.0652m/z 605.0652 4.44 1642.4837 1585.5612 1597.4368 1603.4669 1649.4098 1582.7571 4.45_227.9961m/z 227.9961 4.45 1859.5693 1789.0630 1819.2236 1896.7208 1927.9896 1977.5544 4.45_228.0329m/z 228.0329 4.45 2416.0968 2473.2769 2445.0791 2401.6326 2419.9729 2471.0194 4.45_256.0281m/z 256.0281 4.45 739.1360 667.5825 711.3373 672.8638 694.0492 667.8839 4.45_271.0813m/z 271.0813 4.45 901.1105 926.4790 937.0390 931.9125 975.9720 947.1065 4.45_379.0334m/z 379.0334 4.45 28099.1374 31524.9818 29161.1740 29528.1759 30250.5865 30079.5887 4.45_401.0154m/z 401.0154 4.45 5458.0959 5073.1957 5371.0375 5346.8105 5213.1814 5316.9610 4.46_268.0279m/z 268.0279 4.46 428.5753 409.1343 406.8445 382.9673 367.4990 359.2779 4.46_279.1044m/z 279.1044 4.46 807.1113 810.8517 786.1750 826.2339 824.9873 777.9342 C18H18O4 Enterolactone 562788 MEDIUM 4.46_306.0288m/z 306.0288 4.46 24797.3541 26068.4884 25184.9366 25614.2601 25655.6611 25381.0817 C12H9F2N5O2S Flumetsulam HIGH 4.46_432.1134m/z 432.1134 4.46 3929.8994 4182.8030 4072.1840 4026.6602 4032.7938 4128.0509 4.47_267.0962m/z 267.0962 4.47 2282.4557 2248.5858 2169.5575 2207.4622 2244.9495 2188.1549 4.47_303.0198m/z 303.0198 4.47 1838.6120 1815.4604 1846.5004 1897.8349 1903.2395 1902.2775 4.47_303.1421n 284.1242 4.47 9842.1399 10328.9013 9794.0666 9899.6550 10130.4906 9956.5155 4.47_307.1024m/z 307.1024 4.47 7694.9854 8293.8536 7837.4705 7767.5949 7963.3674 7804.6589 4.47_424.1961m/z 424.1961 4.47 3491.0593 3531.2939 3453.1392 3543.2438 3529.0462 3568.9177 4.47_649.1426m/z 649.1426 4.47 1853.6660 1889.5008 1834.8791 1912.7833 1921.6184 1923.9703 4.47_673.1356m/z 673.1356 4.47 2108.3553 2463.6244 2228.0296 2314.8074 2373.9990 2290.6124 4.48_142.0626n 123.0447 4.48 4730.0633 4730.0961 4590.6508 4599.3584 4588.9484 4627.3320 4.48_203.0012m/z 203.0012 4.48 91322.5687 93218.3498 91779.2565 90632.2618 90801.5286 91678.3556 4.48_203.1191m/z 203.1191 4.48 2303.8172 2457.8331 2210.6921 2021.5188 2030.2522 2352.3309 4.48_238.0742m/z 238.0742 4.48 633.9170 645.6834 585.8691 619.9699 578.5026 576.0332 4.48_243.1337m/z 243.1337 4.48 342.9284 347.3417 351.4655 347.2106 331.3046 326.1765 4.48_258.9912m/z 258.9912 4.48 4655.2445 4965.8433 4714.7514 4737.2318 4747.9304 4771.4690 4.48_326.0758m/z 326.0758 4.48 2072.8077 2108.9826 2086.3400 2021.3269 2119.8593 2076.9374 4.48_343.1015m/z 343.1015 4.48 5736.0248 5535.0080 5578.6593 5512.8391 5424.5699 5428.4054 4.48_430.0236m/z 430.0236 4.48 771.2762 656.7719 632.9761 635.4335 701.1271 667.9419 4.48_550.0687m/z 550.0687 4.48 1661.1986 1586.2169 1628.0989 1601.5185 1652.5551 1581.7754 4.49_142.0646m/z 142.0646 4.49 324.4330 304.5965 332.4795 329.0192 319.4466 311.3406 4.49_229.1180m/z 229.1180 4.49 2072.5240 2112.6540 2017.7181 2047.5466 1927.2799 1927.7176 4.49_241.0025m/z 241.0025 4.49 1105.3059 798.1470 956.6150 905.7449 851.1454 836.5529 4.49_273.0074m/z 273.0074 4.49 1662.4920 1589.9291 1581.4692 1614.7141 1605.3598 1580.2898 4.49_337.0416m/z 337.0416 4.49 338.7955 377.8542 374.7247 338.9723 332.8629 339.9303 4.51_113.0601m/z 113.0601 4.51 926.2743 821.9769 852.5239 839.9620 830.3507 823.9183 C6H12O3 2-Ethyl-2-Hydroxybutyric acid 2-ethyl-2-hydroxy-butyric acid HMDB01975 MEDIUM 4.51_116.0350m/z 116.0350 4.51 128.2966 120.5346 122.7495 131.6036 125.3220 121.4485 4.51_157.0498m/z 157.0498 4.51 9929.1007 9677.7889 9691.5847 9686.3601 9693.3645 9691.8208 4.51_177.0212m/z 177.0212 4.51 692.1068 705.5265 683.9878 722.1343 734.3022 748.5214 4.51_188.0916m/z 188.0916 4.51 514.2316 492.7026 497.8364 509.7992 510.2239 506.4170 4.51_283.1287m/z 283.1287 4.51 740.6059 746.2918 820.8556 755.9721 780.7821 811.6801 4.51_297.0077m/z 297.0077 4.51 607.2589 505.2933 529.7264 552.0167 541.6022 526.9953 4.51_365.0541m/z 365.0541 4.51 2218.0951 2199.0392 2152.8704 2170.4808 2179.9352 2164.8517 4.51_397.0736m/z 397.0736 4.51 1230.8388 1064.2472 1161.7190 1119.6598 1121.9804 1124.8805 4.51_404.0945m/z 404.0945 4.51 1200.1440 1028.5673 1158.2149 1139.0355 1171.7391 1138.4404 4.51_421.0581m/z 421.0581 4.51 2875.3702 2840.0289 2835.1782 2793.1094 2822.1254 2746.6922 4.51_456.1677m/z 456.1677 4.51 573.1977 566.7828 550.9840 548.3209 579.8814 555.9283 4.51_587.1035m/z 587.1035 4.51 828.8277 813.9225 804.8628 895.9870 843.3496 860.0995 4.51_609.1073m/z 609.1073 4.51 2943.6104 3028.7093 2924.7467 2960.5143 3005.7286 3032.1427 4.51_620.2513m/z 620.2513 4.51 531.2913 660.6274 561.0424 566.7451 601.9204 590.9317 4.52_100.0038m/z 100.0038 4.52 2232.4480 2124.0463 2230.9736 2217.2281 2299.4635 2350.0690 C3H5NO4 Bovinocidin Bovinocidin 16348 MEDIUM 4.52_137.0224m/z 137.0224 4.52 2440.0472 2318.4073 2426.8197 2437.1754 2433.6214 2424.2590 4.52_165.0418m/z 165.0418 4.52 968.2243 897.3315 931.6177 948.4450 963.1628 937.2680 C6H6N4O2 7-Methylxanthine 7-Methylxanthine HMDB01991 HIGH 4.52_171.0649m/z 171.0649 4.52 159.2284 148.8501 147.6276 135.6133 158.0410 149.1224 4.52_180.0281m/z 180.0281 4.52 11007.5539 10074.2810 10811.1353 10833.5266 10921.1794 10946.2268 4.52_195.0526m/z 195.0526 4.52 109161.9158 102013.4486 107020.8555 107550.8624 111247.3646 112319.6023 C7H8N4O3 "1,3-Dimethyluric acid" "1,3-Dimethyluric acid" HMDB01857 HIGH 4.52_195.4315m/z 195.4315 4.52 533.1967 585.0638 546.8547 603.5434 657.2970 674.1497 4.52_224.0555m/z 224.0555 4.52 16680.6582 15676.9628 16449.0157 16384.8098 16863.6784 16824.8073 4.52_275.1116m/z 275.1116 4.52 494.7422 501.6271 457.3046 500.7620 518.0715 487.1073 4.52_285.0610m/z 285.0610 4.52 6607.5503 6688.4288 6644.0375 6818.9805 7067.7734 7056.6555 4.52_294.9777m/z 294.9777 4.52 359.4774 310.0004 318.4665 339.7306 292.6098 331.1325 4.52_315.0077m/z 315.0077 4.52 1021.3402 944.5058 964.0729 948.1778 998.8922 928.1631 4.52_391.1114m/z 391.1114 4.52 10852.6447 10063.8834 10945.6360 10964.3613 11388.7260 11674.7093 4.52_395.1127m/z 395.1127 4.52 1283.8263 1213.9338 1248.7383 1233.8022 1257.7029 1219.3063 4.52_413.0964m/z 413.0964 4.52 9776.6494 9904.9999 9797.6341 9992.3204 10232.7595 10229.0821 4.52_427.1196m/z 427.1196 4.52 1710.7630 1599.9565 1610.1109 1646.7890 1628.6483 1570.3883 4.52_471.0991m/z 471.0991 4.52 1659.7845 1580.3812 1607.5382 1640.9984 1630.2939 1591.6251 4.52_481.1163m/z 481.1163 4.52 1883.3749 1985.6118 1977.2531 2068.1494 2065.7754 2053.9580 4.52_625.1144m/z 625.1144 4.52 962.1404 972.6077 1001.4156 1030.0327 1051.3155 1035.7067 4.52_631.1231m/z 631.1231 4.52 713.0749 725.6596 742.1160 772.1780 756.8365 800.4548 4.52_654.1195m/z 654.1195 4.52 1021.1787 952.4768 999.8279 1068.0054 1091.7785 1123.1129 4.52_683.1234m/z 683.1234 4.52 783.9700 794.4279 837.4728 836.7219 866.2566 865.4022 4.52_712.1340m/z 712.1340 4.52 3286.9508 3528.0163 3407.8166 3409.2123 3476.1037 3398.8612 4.52_894.1402m/z 894.1402 4.52 1651.0665 1731.0202 1673.6557 1664.7292 1670.8546 1608.1783 4.53_325.0084m/z 325.0084 4.53 1283.1211 890.5205 1106.8365 1076.2610 1031.6864 961.1395 4.53_354.0148m/z 354.0148 4.53 1215.5028 1065.3849 1188.0535 1156.3782 1185.5801 1139.7860 4.53_568.1261m/z 568.1261 4.53 954.8500 1049.2533 968.2848 1009.4465 1026.1510 986.5228 4.54_109.0287m/z 109.0287 4.54 1065.3793 1096.2682 1059.6458 1086.7601 1093.6185 1081.1951 C6H6O2 Hydroquinone Hydroquinone 17594 MEDIUM 4.54_117.0367m/z 117.0367 4.54 618.9993 645.5645 581.0580 582.5615 514.5126 542.3246 4.54_151.0395m/z 151.0395 4.54 8270.9577 8532.5348 8263.0564 8352.4505 8530.9357 8317.3206 C8H8O3 3-Hydroxyphenylacetic acid 3-Hydroxyphenylacetic acid HMDB00440 HIGH 4.54_153.0186m/z 153.0186 4.54 2479.8352 2389.9819 2424.0632 2452.3179 2464.4731 2489.5079 4.54_219.9992m/z 219.9992 4.54 518.6943 508.0500 498.2807 492.7292 522.1781 481.1203 4.54_246.0788m/z 246.0788 4.54 940.8091 922.4908 923.9005 917.0958 959.2912 849.5053 4.54_277.0016m/z 277.0016 4.54 2192.9774 2309.7437 2249.6857 2169.7142 2237.8798 2220.5425 4.54_372.0753m/z 372.0753 4.54 3143.1468 3199.3049 3102.3355 3133.8702 3136.2726 3099.8123 4.54_494.1515m/z 494.1515 4.54 725.2131 740.2796 744.9637 736.1384 765.6103 753.8213 4.54_526.1078m/z 526.1078 4.54 4878.6450 4862.2037 4829.4658 4860.0805 4865.3039 4828.3208 4.55_183.1128m/z 183.1128 4.55 383.9417 408.9291 391.2050 403.0080 379.5645 395.2331 C9H18N2O3 Alanyl-Leucine Ala-Leu HMDB28691 MEDIUM 4.55_246.1204n 227.1026 4.55 5975.9318 6076.0603 5965.8034 6078.4750 6038.9632 5955.5317 4.55_269.1086m/z 269.1086 4.55 561.1886 543.0979 568.1624 593.4104 585.0271 560.2502 4.55_343.0722m/z 343.0722 4.55 4968.7532 4818.0323 4795.9358 4883.7717 4908.7653 4869.2778 4.55_74.0255m/z 74.0255 4.55 181.9318 162.3341 170.3712 176.2247 177.1813 175.3368 4.56_308.0768m/z 308.0768 4.56 10730.7808 11075.3649 10880.0009 10898.3280 11146.5164 11039.6839 C14H15NO7 Amosite asbestos 46678 MEDIUM 4.56_457.0763m/z 457.0763 4.56 4811.8045 5324.0798 4861.9397 5059.2252 5119.5718 4965.9652 4.57_132.0447m/z 132.0447 4.57 95.8929 92.9335 82.6600 94.3394 92.8818 80.4717 C8H9NO2 Acetaminophen Acetaminophen 2386 MEDIUM 4.57_181.0496m/z 181.0496 4.57 4889.4488 5662.6774 5072.2001 5131.5318 5398.0932 5092.5249 C9H10O4 Hydroxyphenyllactic acid Hydroxyphenyllactic acid HMDB00755 HIGH 4.57_261.0075m/z 261.0075 4.57 98095.4857 119113.9481 105431.9513 108348.3892 112155.9791 111728.7863 4.57_261.1405m/z 261.1405 4.57 1891.8614 2315.4352 1960.8337 1885.7560 2119.0396 2372.6703 4.57_282.9886m/z 282.9886 4.57 7747.7026 7620.0542 7605.3622 7767.1479 7741.4994 7593.9966 4.57_344.9589m/z 344.9589 4.57 1056.6432 824.9875 1016.3154 1033.9492 982.0224 885.8834 4.58_197.9859m/z 197.9859 4.58 2815.6322 2862.7869 2831.1953 2769.9589 2859.9494 2839.3526 4.58_201.1119m/z 201.1119 4.58 402.5903 406.2676 411.7992 423.4965 431.5035 407.3616 C10H18O4 Sebacic acid Sebacic acid 41865 MEDIUM 4.58_237.0122m/z 237.0122 4.58 363.5921 351.7177 295.5628 303.0396 301.7192 275.4373 4.58_280.9893m/z 280.9893 4.58 653.9152 517.4195 576.6773 595.1579 547.7155 547.1448 4.58_313.0909m/z 313.0909 4.58 2172.2667 2221.3601 2164.1056 2192.2557 2204.3598 2159.6546 4.58_316.1492m/z 316.1492 4.58 254.5755 262.9089 258.8611 213.0099 249.1673 266.4625 4.58_357.0828m/z 357.0828 4.58 5885.1460 6164.8657 5852.1131 5925.4734 6016.5803 5959.0944 4.58_640.1277m/z 640.1277 4.58 1434.7714 1596.4642 1505.8821 1499.9594 1514.0766 1518.5281 4.58_664.1171m/z 664.1171 4.58 4947.1342 5321.1669 5225.1508 5167.2914 5226.9099 5184.0147 4.59_124.0163m/z 124.0163 4.59 351.9054 315.4915 318.6523 312.7726 331.8939 318.7515 4.59_128.1072m/z 128.1072 4.59 292.2349 297.5577 269.0823 305.4874 269.9118 310.3170 4.59_137.0604m/z 137.0604 4.59 2803.2075 2987.0136 2771.1678 2854.1680 2861.7672 2805.5997 C8H10O2 Tyrosol HMDB04284 MEDIUM 4.59_168.0058m/z 168.0058 4.59 413.6844 407.7670 388.1366 399.4895 391.3034 378.8591 4.59_172.0973m/z 172.0973 4.59 3155.2662 3128.7708 3105.2510 3098.4274 3124.8833 3068.2880 C8H15NO3 Swainsonine MEDIUM 4.59_183.0266m/z 183.0266 4.59 1743.2773 1807.1970 1716.1134 1743.7865 1744.4305 1766.0133 4.59_240.0824m/z 240.0824 4.59 476.0474 449.2796 431.2905 448.6922 433.4821 443.1099 4.59_483.1068m/z 483.1068 4.59 1322.9673 1281.3915 1296.8074 1300.2357 1266.3884 1241.9641 4.60_163.0391m/z 163.0391 4.60 2322.7651 2405.5920 2387.0686 2385.4743 2392.4548 2387.9565 4.60_176.1039n 175.0968 4.60 922.3403 949.6430 954.4699 954.1858 914.0768 930.4410 4.60_242.9965m/z 242.9965 4.60 5421.2450 5775.2886 5460.7601 5386.4755 5577.1962 5297.9158 4.60_295.0237m/z 295.0237 4.60 469.9808 445.6941 424.5701 432.3810 456.2274 418.3335 4.60_331.0598m/z 331.0598 4.60 9991.1777 9260.6249 9468.9867 9648.5814 9551.8264 9490.5282 4.60_383.0784m/z 383.0784 4.60 2679.8593 2588.4144 2652.9860 2601.0507 2620.8982 2543.3032 4.60_518.0949m/z 518.0949 4.60 2291.9957 2185.4345 2158.9894 2138.5593 2215.0557 2147.2026 4.60_95.0503m/z 95.0503 4.60 159.9288 142.4055 131.1973 138.2781 150.2292 150.8822 C6H10O2 Gamma-Caprolactone HMDB03843 MEDIUM 4.62_135.0520m/z 135.0520 4.62 2040.6248 2076.1823 2030.3716 2043.0502 2074.1736 2049.2937 4.62_155.0702m/z 155.0702 4.62 650.7482 731.4369 678.4557 642.0570 683.0455 646.7939 4.62_199.0601m/z 199.0601 4.62 836.1198 993.4271 848.8460 928.4018 972.3851 919.0928 4.62_219.0864m/z 219.0864 4.62 1153.5653 1128.4276 1089.4563 1111.5692 1178.2732 1142.9256 4.62_234.9875m/z 234.9875 4.62 863.9197 814.9918 796.7924 813.2186 757.3954 707.2845 4.62_269.0152m/z 269.0152 4.62 818.9851 804.0180 750.6886 787.0729 741.1853 706.5536 4.62_381.0791m/z 381.0791 4.62 2429.5003 2544.8674 2391.4551 2339.4161 2341.1369 2290.9908 4.62_410.1325m/z 410.1325 4.62 1061.8544 1132.9808 1059.8013 1081.5167 1062.2350 1044.6957 4.63_161.0240m/z 161.0240 4.63 1852.5029 2054.4706 1881.2821 1912.8771 1963.1457 1940.1637 C9H8O4 4-Hydroxyphenylpyruvic acid 4-Hydroxyphenylpyruvic acid HMDB00707 MEDIUM 4.63_170.1176m/z 170.1176 4.63 1275.3985 1261.3020 1169.5736 1395.0755 1344.8932 1296.0496 C9H17NO2 Gabapentin Gabapentin 42797 MEDIUM 4.63_187.0062m/z 187.0062 4.63 140.5655 112.2574 153.5183 145.7199 168.9306 162.4548 4.63_219.9999m/z 219.9999 4.63 372.0209 384.3147 358.1567 386.0887 419.1127 412.1001 4.63_248.0463m/z 248.0463 4.63 1278.7653 1241.9189 1224.7834 1194.0544 1177.3052 1154.3837 4.63_257.0951m/z 257.0951 4.63 883.5963 849.1284 862.2100 871.1396 864.5525 850.0701 4.63_321.0287m/z 321.0287 4.63 1913.2512 1857.1495 1774.4051 1795.8492 1686.1257 1658.8110 4.63_337.0556m/z 337.0556 4.63 10148.2172 10755.4576 10109.6344 10353.3248 10600.3284 10329.7583 4.64_215.0903m/z 215.0903 4.64 741.9363 801.4997 741.5665 751.6037 734.6425 759.2080 4.64_259.0784m/z 259.0784 4.64 1271.1507 1343.8619 1204.0036 1272.5624 1320.3252 1342.5171 4.64_300.0727m/z 300.0727 4.64 4106.2043 3980.1285 4016.9630 4061.8215 4308.2925 4104.0371 4.64_363.1612m/z 363.1612 4.64 691.6200 715.1154 721.3054 702.6685 727.1550 732.3662 4.64_436.6698m/z 436.6698 4.64 69.6182 77.3653 50.6665 64.8111 47.3620 76.5336 4.65_138.0014m/z 138.0014 4.65 1252.7205 1186.4765 1213.5825 1293.6187 1195.7977 1169.8974 4.65_142.0285m/z 142.0285 4.65 507.0636 453.0160 464.6850 504.3768 490.0552 474.8228 4.65_165.9958m/z 165.9958 4.65 1100.6137 1114.9020 1111.9148 1130.4230 1108.3671 1089.8144 4.65_246.9905m/z 246.9905 4.65 833.7448 979.5226 819.5335 864.6894 967.4515 855.8351 4.65_529.2230m/z 529.2230 4.65 590.5005 711.2491 629.8110 673.5261 690.0274 634.1352 4.65_582.2497m/z 582.2497 4.65 3140.9575 3447.8252 3142.7965 3016.4922 3130.7538 3189.9828 4.65_873.3454m/z 873.3454 4.65 20758.2627 25259.5796 22633.7036 23522.1511 24470.1231 24146.4513 4.65_895.3264m/z 895.3264 4.65 5731.0621 6554.5949 6044.1618 6407.7176 6314.3448 6254.1429 4.65_926.2466m/z 926.2466 4.65 2209.4720 2708.9809 2409.7625 2432.4609 2654.9677 2507.0427 4.65_957.2778m/z 957.2778 4.65 1178.6654 1341.7249 1258.0255 1354.3491 1406.7855 1262.8222 4.66_129.0551m/z 129.0551 4.66 321.8908 324.5895 301.5374 308.7837 315.8441 302.2689 C6H10O3 Ketoleucine Ketoleucine HMDB00695 MEDIUM 4.66_165.0436m/z 165.0436 4.66 1078.0862 1147.3945 1060.3315 1096.2842 1096.3496 1042.0051 4.66_189.0754m/z 189.0754 4.66 2423.4389 2566.8776 2423.1625 2480.4367 2506.0082 2501.6361 4.66_196.0464m/z 196.0464 4.66 5462.8721 5695.5958 5308.1922 5624.2835 5698.0918 5578.6541 4.66_205.0687m/z 205.0687 4.66 1533.4959 1759.8032 1568.8369 1621.0646 1617.3065 1624.5221 4.66_222.0763m/z 222.0763 4.66 3728.2664 3877.6996 3644.4335 3741.5076 3800.0251 3713.7784 C11H13NO4 Bendiocarb Bendiocarb 34556 MEDIUM 4.66_249.1233m/z 249.1233 4.66 490.6357 517.2904 476.4893 496.9029 501.0721 532.0961 4.66_276.0002m/z 276.0002 4.66 26186.7636 26258.5515 25750.1263 26336.5579 26834.0823 26095.6386 4.66_350.0831m/z 350.0831 4.66 1976.6636 1921.7189 1899.1383 1982.8436 1965.2014 1918.1667 4.66_405.1346m/z 405.1346 4.66 817.4759 836.7850 835.4647 873.5950 867.1837 874.7726 4.66_920.3714m/z 920.3714 4.66 743.7119 1082.1777 879.3254 901.3025 944.0138 950.2605 4.67_127.0399m/z 127.0399 4.67 220.1317 206.2254 215.1526 214.6566 225.5470 205.5141 C6H10O4 Monomethyl glutaric acid Monomethyl glutaric acid HMDB00858 MEDIUM 4.67_127.0756m/z 127.0756 4.67 241.5872 260.1848 224.8430 247.2530 244.4411 242.9052 C7H14O3 Butyl lactate MEDIUM 4.67_167.0707m/z 167.0707 4.67 1030.6487 1077.5534 953.4632 1017.3029 1004.8495 941.7627 4.67_228.0094m/z 228.0094 4.67 785.0106 768.3204 707.3158 715.2093 754.1138 690.5377 4.67_233.1011m/z 233.1011 4.67 399.2101 472.9356 466.6973 421.3654 466.9378 453.3657 4.67_247.0273m/z 247.0273 4.67 12824.1880 13040.5094 12445.4336 12914.6853 13047.8642 12891.2512 4.67_291.0973m/z 291.0973 4.67 2171.9767 2205.8104 2122.2729 2173.9900 2191.8431 2210.3043 4.67_426.1020m/z 426.1020 4.67 8419.7991 8712.0965 8394.7010 8504.5896 8715.9048 8410.5563 4.68_137.0239m/z 137.0239 4.68 1593.5939 1512.9567 1531.5832 1600.5428 1596.1309 1609.0813 4.68_173.0438m/z 173.0438 4.68 503.7724 465.3225 444.7812 484.3026 466.7474 452.7020 4.68_199.0061m/z 199.0061 4.68 342.9986 370.4190 349.7207 397.0893 361.7850 340.0182 4.68_254.1019m/z 254.1019 4.68 750.5773 790.1284 749.7320 799.4330 797.5927 766.6353 4.68_255.0023m/z 255.0023 4.68 2024.3208 2065.4627 2014.5692 2008.3236 2054.0532 1968.8084 4.68_271.0038m/z 271.0038 4.68 5313.8700 4999.1106 4999.8388 4993.6983 4992.9764 4960.9263 4.68_299.1243m/z 299.1243 4.68 17228.8037 19159.7383 17562.2039 17897.4299 18493.4011 18399.5790 4.68_321.1043m/z 321.1043 4.68 4668.1116 4580.5902 4493.4215 4646.0989 4691.7288 4568.7577 4.69_143.0708m/z 143.0708 4.69 1440.7237 1438.2879 1421.3530 1448.1116 1412.1293 1382.4849 4.69_147.0341m/z 147.0341 4.69 317.1271 316.4464 283.8903 291.2579 266.1159 266.2183 4.69_172.0725n 153.0547 4.69 1403.5063 1399.1584 1382.1257 1451.6820 1403.9420 1382.7282 4.69_177.0193m/z 177.0193 4.69 989.4730 1028.7842 972.6348 948.1769 959.0109 924.1600 4.69_209.0434m/z 209.0434 4.69 5828.6387 5707.3649 5579.2299 5657.0101 5717.7938 5678.2291 4.69_252.0293n 233.0115 4.69 12973.2513 13496.8560 12934.2274 13081.8359 13300.8411 13185.1684 4.69_269.0657m/z 269.0657 4.69 12498.2539 13375.0209 12759.0530 12806.3372 13225.7480 12976.8366 4.69_419.1014m/z 419.1014 4.69 2513.1214 2415.4552 2379.2319 2409.0450 2445.8475 2403.2092 4.69_435.0743m/z 435.0743 4.69 5006.4899 5115.2045 4903.0655 5069.2833 5088.1344 5015.2036 4.69_479.1133m/z 479.1133 4.69 2214.6779 2241.8379 2139.8468 2177.8457 2263.3365 2196.3566 4.69_495.0859m/z 495.0859 4.69 766.0320 764.0145 791.8671 771.2484 739.0377 770.1318 4.69_543.1324m/z 543.1324 4.69 1398.3953 1637.2994 1498.1080 1488.1109 1584.6206 1565.1720 4.69_607.1200m/z 607.1200 4.69 5298.0937 5896.1805 5434.4060 5674.9492 5726.3144 5653.1761 4.69_93.0348m/z 93.0348 4.69 475.0707 444.6716 442.9743 464.8837 433.7720 431.1286 C6H8O2 "(2E,4E)-2,4-Hexadienoic acid" 38358 HIGH 4.69_99.0087m/z 99.0087 4.69 72.3889 97.6984 64.5043 79.4195 91.8898 79.0975 4.70_135.0448m/z 135.0448 4.70 1630.6872 1734.2307 1633.6741 1659.5596 1712.6941 1699.6262 C8H8O2 Phenylacetic acid Phenylacetic acid 30745 MEDIUM 4.70_158.0818m/z 158.0818 4.70 11709.3024 11697.6839 11518.6452 11578.6882 11811.8403 11641.2066 4.70_163.0756m/z 163.0756 4.70 495.5127 634.8465 496.6863 547.4705 510.3178 521.5312 4.70_169.0852m/z 169.0852 4.70 398.1728 374.2561 378.4414 413.1058 370.4752 347.4849 4.70_187.0604m/z 187.0604 4.70 1133.6451 1137.1302 1104.8788 1168.9268 1142.4147 1178.4216 4.70_258.9916m/z 258.9916 4.70 10241.0301 11394.3119 10260.0916 10520.5745 10683.4358 10644.0232 4.70_277.1280m/z 277.1280 4.70 660.7075 790.6906 694.2743 697.8801 729.2166 720.4805 4.70_281.1110m/z 281.1110 4.70 2599.6290 2626.6363 2509.9663 2616.5465 2689.2464 2610.0648 4.70_305.0328m/z 305.0328 4.70 43498.2624 52057.0421 45987.8036 46824.0001 48670.9250 48042.2031 4.70_327.0160m/z 327.0160 4.70 3135.8812 3124.1641 3121.8127 3129.1309 3177.5652 3092.3474 4.70_336.0515n 335.0966 4.70 1803.1778 1913.3277 1792.0189 1872.3193 2006.9490 1932.4634 4.70_390.1029m/z 390.1029 4.70 2855.0167 2692.0742 2750.4382 2742.0504 2718.8566 2671.1131 4.70_446.1586m/z 446.1586 4.70 731.6975 768.1308 747.4573 730.4773 782.0199 749.4083 4.70_74.0257m/z 74.0257 4.70 924.6377 922.9248 964.9943 965.0930 976.3919 957.4112 4.71_114.0921m/z 114.0921 4.71 229.2028 228.0748 214.7492 235.5187 249.6183 235.1468 4.71_128.0350m/z 128.0350 4.71 637.0727 692.8363 644.6858 651.3194 674.6348 669.3255 C5H9NO4 L-Glutamic acid Glutamic acid 16015 MEDIUM 4.71_201.0749m/z 201.0749 4.71 636.5982 685.2940 627.0322 686.5688 661.6305 695.8102 4.71_226.0681m/z 226.0681 4.71 1584.0565 1496.8330 1572.8077 1530.9248 1522.3406 1525.9210 4.71_236.9900m/z 236.9900 4.71 368.6148 371.7635 339.5360 338.0964 335.7259 333.5327 4.71_259.1285m/z 259.1285 4.71 2721.1423 2896.7901 2745.5689 2810.6454 2857.8292 2928.3208 4.71_293.0153m/z 293.0153 4.71 3211.0311 3283.7458 3121.4227 3239.6225 3377.6956 3228.7793 4.71_306.5331m/z 306.5331 4.71 446.0564 564.2901 512.2575 513.4043 527.1214 508.3304 4.71_315.0678m/z 315.0678 4.71 3820.3216 3767.6347 3726.0857 3717.6063 3765.2095 3657.0007 4.71_339.1520m/z 339.1520 4.71 859.1513 835.2643 789.8385 831.4462 837.3909 837.0155 4.71_422.0683m/z 422.0683 4.71 4151.7908 4243.1658 4051.4401 4119.5141 4191.6809 4066.0409 4.72_131.0367m/z 131.0367 4.72 348.9414 359.8132 370.8235 356.4123 361.0678 352.1378 4.72_132.0449m/z 132.0449 4.72 1231.7213 1317.4723 1252.8146 1280.8970 1311.6161 1293.2156 4.72_212.0021m/z 212.0021 4.72 39067.9197 41308.3962 39040.2674 39836.2001 40885.1347 39986.2262 C8H7NO4S Indoxyl sulfate Indoxyl sulfate 43355 HIGH 4.72_221.0119m/z 221.0119 4.72 3346.0317 3503.5673 3269.8717 3452.4980 3385.0574 3315.1325 4.72_79.9578m/z 79.9578 4.72 374.6439 381.7754 359.9959 373.0848 364.7533 377.9406 4.73_144.0450m/z 144.0450 4.73 1876.4808 1883.9276 1886.7144 1891.4016 1906.0625 1838.6760 C9H9NO2 4-Acetamidobenzaldehyde 4-Acetamidobenzaldehyde MEDIUM 4.73_146.0601m/z 146.0601 4.73 1726.9899 1763.3429 1766.8328 1813.4002 1812.4849 1785.5431 C9H11NO2 Benzocaine 116735 MEDIUM 4.73_160.0392m/z 160.0392 4.73 1253.6133 1309.3184 1240.1214 1252.1690 1286.5508 1210.2919 4.73_191.0469m/z 191.0469 4.73 633.0682 645.8689 631.7366 621.9479 643.2279 622.4385 4.73_279.9898m/z 279.9898 4.73 278.9101 198.3766 252.9519 207.9940 185.8253 173.3428 4.73_320.0104m/z 320.0104 4.73 1136.1848 1040.3768 1073.9326 1052.1991 1107.8245 1120.6623 4.73_341.9597m/z 341.9597 4.73 286.4949 186.3691 248.2166 237.0619 228.4927 221.7960 4.73_910.1556m/z 910.1556 4.73 1044.3375 1433.4603 1110.9551 1396.3838 1351.8465 1338.5293 4.74_108.0451m/z 108.0451 4.74 218.9727 230.1679 215.8960 225.3893 235.8296 231.5882 C6H9NO2 Nitro-methylene-cyclopentane MEDIUM 4.74_116.0711m/z 116.0711 4.74 1035.9114 1099.3303 1064.5886 1106.5042 1124.4872 1084.5493 C5H11NO2 L-Valine Valine 16414 MEDIUM 4.74_268.0380m/z 268.0380 4.74 896.0722 919.0468 892.5464 914.7161 910.2490 921.5486 4.74_285.1428m/z 285.1428 4.74 713.4249 753.7015 627.4015 689.9855 720.8758 693.1194 4.74_298.0316m/z 298.0316 4.74 526.2521 474.0460 643.6307 570.3753 616.2955 594.9197 4.74_319.0126m/z 319.0126 4.74 461.6413 592.0351 545.1790 541.4082 586.0893 604.7525 4.74_562.1684m/z 562.1684 4.74 4470.3524 5054.5235 4718.4395 4792.8636 4915.4727 4842.2596 4.75_235.0674m/z 235.0674 4.75 555.0304 691.2964 631.9125 634.5286 628.0195 580.7611 4.75_265.0911m/z 265.0911 4.75 1341.4913 1464.8779 1394.0499 1391.6500 1414.7165 1407.4968 4.75_280.1049n 261.0871 4.75 3858.2241 4194.4699 4031.1982 4025.6111 4008.2151 3972.2316 C13H16N2O5 Aspartyl-Phenylalanine Asp-Phe HMDB28760 HIGH 4.75_291.1063m/z 291.1063 4.75 2201.8689 2304.2028 2179.2067 2264.0550 2226.9703 2276.5351 4.75_442.1915m/z 442.1915 4.75 496.9695 505.1195 435.6785 481.7976 485.5505 477.5471 4.76_155.0707m/z 155.0707 4.76 97.4878 105.0113 75.0728 113.4709 83.8648 68.8004 4.76_233.1014m/z 233.1014 4.76 194.2863 209.9952 197.1046 203.5661 229.7362 227.1389 4.76_439.1310m/z 439.1310 4.76 3016.1843 3288.9762 3058.7241 3066.7967 3092.0545 3102.5857 4.77_109.0287m/z 109.0287 4.77 163.7286 165.3163 148.0717 157.6666 151.1838 168.8686 C6H6O2 Hydroquinone Hydroquinone 17594 MEDIUM 4.77_151.0395m/z 151.0395 4.77 3823.7650 4045.9400 3894.2011 3966.7164 4061.4743 4030.1803 C8H8O3 p-Hydroxyphenylacetic acid P-Hydroxyphenylacetic acid HMDB00020 HIGH 4.77_179.0564m/z 179.0564 4.77 8931.1684 7991.8782 8471.9450 8542.0693 8696.3753 8611.0345 4.77_199.0599m/z 199.0599 4.77 1263.9964 1342.1533 1193.3177 1252.8636 1234.3583 1260.9359 4.77_205.0691m/z 205.0691 4.77 1507.0766 1753.1601 1626.4129 1666.6552 1790.0108 1729.1038 4.77_229.1170m/z 229.1170 4.77 472.4249 553.4732 482.7077 483.0597 521.4130 535.7937 4.77_230.9963m/z 230.9963 4.77 7108.3149 7523.5222 7151.1027 7379.3989 7643.2978 7433.7137 4.77_316.1499m/z 316.1499 4.77 539.4109 615.7454 554.2252 532.8949 578.0259 595.3182 4.77_348.1393m/z 348.1393 4.77 484.2084 563.9107 539.4502 538.8561 556.3877 542.6687 4.77_357.0817m/z 357.0817 4.77 13465.1590 14810.0005 13910.2780 14370.2241 14600.5829 14283.9627 4.77_715.1659m/z 715.1659 4.77 468.1086 610.2132 486.9265 565.4085 545.2587 536.6556 4.78_139.0392m/z 139.0392 4.78 1270.9567 1270.3613 1314.3171 1317.9829 1243.2124 1324.7306 C7H10O4 Succinylacetone Succinylacetone MEDIUM 4.78_157.0497m/z 157.0497 4.78 163.4735 224.5610 188.3720 201.2179 172.9437 198.5062 C7H10O4 Succinylacetone Succinylacetone MEDIUM 4.78_284.0194m/z 284.0194 4.78 480.3048 477.7966 477.5368 494.7476 503.5684 487.1295 4.78_379.1595m/z 379.1595 4.78 447.1814 540.0525 500.4058 526.0001 542.2255 513.1063 4.79_154.0182m/z 154.0182 4.79 84.9409 118.1302 106.9590 102.9582 115.8206 111.2452 4.79_172.0966m/z 172.0966 4.79 177.6658 196.2539 182.8485 179.5527 197.6764 210.6315 C8H15NO3 Swainsonine MEDIUM 4.79_251.1126m/z 251.1126 4.79 3536.4371 3718.1350 3623.2660 3748.8617 3773.1071 3850.1256 4.79_279.0129m/z 279.0129 4.79 262.7023 210.4224 185.5526 223.6778 213.2225 200.7957 4.79_410.1802m/z 410.1802 4.79 1686.2780 1760.0242 1641.6391 1677.3966 1858.2422 1776.7104 4.79_432.2010m/z 432.2010 4.79 1780.2369 2068.8390 1980.6587 1914.0684 2090.4385 2036.5763 4.80_169.0417m/z 169.0417 4.80 206.7428 224.6585 238.3411 224.4778 227.5513 220.9811 4.80_217.1042m/z 217.1042 4.80 2207.8723 2451.3222 2237.8752 2174.8384 2274.1609 2153.8433 4.80_251.0121m/z 251.0121 4.80 1396.6687 1488.6228 1366.4446 1414.9498 1435.6071 1440.2708 4.80_329.0786m/z 329.0786 4.80 695.1769 729.4139 679.6281 728.9756 700.2019 703.1949 4.80_352.0656m/z 352.0656 4.80 1950.7779 2077.3986 1813.9530 1765.9206 1715.7740 1697.0212 4.81_124.0074m/z 124.0074 4.81 293.9142 314.6709 300.4619 291.6770 312.4591 286.1043 4.81_245.1007m/z 245.1007 4.81 386.7255 416.9818 407.5981 357.4953 291.6589 349.5111 4.82_192.9624m/z 192.9624 4.82 776.7848 813.5174 768.1929 828.1114 821.0003 799.3741 4.82_227.0010m/z 227.0010 4.82 1781.4476 1754.2294 1656.7120 1737.7223 1814.3243 1726.7523 4.82_437.1539m/z 437.1539 4.82 1415.3413 1540.8323 1378.1675 1466.1639 1463.3997 1430.8771 4.82_454.0938m/z 454.0938 4.82 5766.2840 6018.7047 5799.8550 5869.2889 5984.5007 5786.4482 4.83_147.0406m/z 147.0406 4.83 774.5066 862.3811 794.6519 822.4087 827.6771 824.8987 4.83_228.0867m/z 228.0867 4.83 569.2748 685.1035 614.4094 640.6958 647.8814 671.3899 C10H17NO6 Linamarin Linamarin 16441 MEDIUM 4.83_350.0660m/z 350.0660 4.83 926.1140 946.5635 941.1743 949.2264 938.7129 939.6363 4.83_372.0933m/z 372.0933 4.83 6233.5574 6525.2894 6303.6758 6299.3485 6410.2854 6368.9470 4.85_162.0551m/z 162.0551 4.85 254.0058 263.5444 253.4532 300.4259 284.4925 270.1098 C9H9NO2 4-Acetamidobenzaldehyde 4-Acetamidobenzaldehyde HIGH 4.85_163.0391m/z 163.0391 4.85 1083.1114 1085.6206 1064.7587 1113.3243 1142.0466 1095.3774 C9H10O4 Hydroxyphenyllactic acid Hydroxyphenyllactic acid HMDB00755 HIGH 4.85_221.0129m/z 221.0129 4.85 1786.6562 1938.3865 1778.8608 1827.0968 1769.6829 1739.6639 4.85_262.0683m/z 262.0683 4.85 1155.0732 1203.2714 1206.6580 1206.5360 1262.2124 1233.2707 4.85_271.0805m/z 271.0805 4.85 1425.2356 1444.0694 1406.1404 1450.9683 1475.3785 1443.0750 4.85_285.1432m/z 285.1432 4.85 383.5191 388.6537 394.5326 373.2072 426.2381 362.3013 4.86_105.0380m/z 105.0380 4.86 751.1998 789.2097 767.3861 736.5321 767.5677 746.8748 4.86_127.0436m/z 127.0436 4.86 189.5378 213.4898 196.6162 174.7558 167.2880 166.0814 4.86_168.8356m/z 168.8356 4.86 393.9728 208.6324 327.7929 306.3901 302.5360 274.2917 4.86_234.0796m/z 234.0796 4.86 4615.8583 5170.1468 4717.8322 4836.4042 4868.1917 4793.5669 4.86_250.0706m/z 250.0706 4.86 1826.1809 2046.1854 1883.8555 1940.2144 1837.3859 1818.9685 4.86_253.0658m/z 253.0658 4.86 572.7639 567.7699 518.6906 547.1960 535.8654 512.5112 4.86_302.0717m/z 302.0717 4.86 2379.4589 2499.5555 2327.0552 2367.3321 2320.8775 2272.1046 4.86_317.0863m/z 317.0863 4.86 262.0690 288.3772 282.2194 246.8145 317.7240 282.7944 4.86_330.0286m/z 330.0286 4.86 32811.5862 36415.8223 33607.8207 34603.6584 35474.4906 34990.2596 4.86_352.0099m/z 352.0099 4.86 3329.4771 3296.3368 3214.1718 3279.7474 3351.0809 3256.1162 4.87_152.9777m/z 152.9777 4.87 197.5708 166.4910 165.2148 169.1889 211.4351 205.4061 4.87_165.0417m/z 165.0417 4.87 1643.5509 1722.4570 1627.3381 1681.6295 1718.6179 1656.3948 C6H6N4O2 7-Methylxanthine 7-Methylxanthine HMDB01991 MEDIUM 4.87_185.0808m/z 185.0808 4.87 795.3239 831.8586 777.4709 866.5768 855.2659 765.9810 4.87_256.0273m/z 256.0273 4.87 1803.9784 1767.8233 1689.3776 1792.4129 1812.5521 1803.9496 4.87_283.0796m/z 283.0796 4.87 1157.7390 1104.0278 1079.7570 1130.3068 1103.1583 1029.8935 4.87_317.0333m/z 317.0333 4.87 4858.5459 4992.0432 4809.7359 4997.8823 5029.1926 4909.3499 4.87_327.0718m/z 327.0718 4.87 2181.5313 2246.8049 2136.8718 2144.7719 2216.7964 2124.4616 4.88_135.0442m/z 135.0442 4.88 1239.4874 1284.9162 1215.3424 1195.4651 1191.8920 1175.9616 4.88_183.0618m/z 183.0618 4.88 530.7328 546.0194 534.9534 551.9125 581.7121 540.2154 C16H10 Fluoranthene 33083 MEDIUM 4.88_201.1121m/z 201.1121 4.88 336.8236 402.2346 344.5626 347.1455 373.3793 370.6192 4.88_215.0014m/z 215.0014 4.88 6910.6261 7216.5590 6783.6777 7124.9986 7112.6959 6976.6124 4.88_289.0370m/z 289.0370 4.88 2319.2762 2423.1951 2272.9959 2383.8550 2462.9374 2406.1884 4.88_291.0176m/z 291.0176 4.88 998.5955 1196.8727 1003.5649 1001.3549 1101.6715 1071.1732 4.88_559.2733m/z 559.2733 4.88 683.6026 709.0557 600.3010 673.8103 667.6137 700.2765 4.89_171.0673m/z 171.0673 4.89 280.7435 302.6787 268.6977 270.2365 291.8541 254.5264 4.89_236.9526m/z 236.9526 4.89 340.7387 364.9540 336.6533 409.3695 362.2325 326.3225 4.89_249.0062m/z 249.0062 4.89 1005.6348 1058.2707 1019.5792 1077.0187 1129.0029 1061.4116 4.89_306.1351m/z 306.1351 4.89 710.8433 770.4388 693.1083 735.9434 728.0338 706.7214 4.89_321.0986m/z 321.0986 4.89 1104.5245 1147.7864 1058.2022 1113.1655 1158.2486 1088.7271 4.89_418.1791m/z 418.1791 4.89 2861.9093 3100.9368 2931.4857 2925.5511 3027.9474 2895.5092 4.90_125.0600m/z 125.0600 4.90 934.3992 832.4651 875.2749 887.1394 852.1516 852.8122 4.90_137.0238m/z 137.0238 4.90 2263.4281 2381.6087 2198.0352 2143.9328 2167.2040 2091.6163 C7H6O3 4-Hydroxybenzoic acid 4-Hydroxybenzoic acid HMDB00500 HIGH 4.90_176.0704m/z 176.0704 4.90 350.5887 419.3498 358.3870 377.4561 405.0972 352.1466 C10H11NO2 5-Hydroxytryptophol 5-Hydroxytryptophol HMDB01855 HIGH 4.90_204.0334m/z 204.0334 4.90 383.1453 449.1365 405.7710 440.1385 401.0531 391.2423 4.90_300.0176m/z 300.0176 4.90 19600.5402 21841.9007 20089.6390 20769.9063 21337.1001 20909.3730 4.90_303.0248m/z 303.0248 4.90 710.5480 693.2534 707.9579 715.0180 713.5994 729.9636 4.90_313.0552m/z 313.0552 4.90 6975.7332 7457.3606 7097.6948 7242.6827 7489.9436 7252.0381 4.90_321.9994m/z 321.9994 4.90 2843.9306 2823.3382 2659.2578 2827.0257 2857.8867 2769.5140 4.90_335.0395m/z 335.0395 4.90 4487.3312 4687.8108 4470.4987 4456.7951 4457.7062 4373.2955 4.90_397.0113m/z 397.0113 4.90 880.3911 685.5862 742.6651 758.8277 729.3772 708.2498 4.90_560.1031m/z 560.1031 4.90 4657.0606 4896.0828 4738.9045 4796.7828 4910.7180 4761.9140 4.90_93.0346m/z 93.0346 4.90 121.3575 141.6577 114.3394 130.9579 124.7984 131.3839 C6H6O Phenol Phenol 15882 MEDIUM 4.91_108.0217m/z 108.0217 4.91 386.0088 383.7288 335.6866 366.6623 381.7155 366.9368 4.91_129.0543m/z 129.0543 4.91 592.3454 575.7920 604.9038 603.4964 608.3952 558.0261 4.91_149.0599m/z 149.0599 4.91 2018.2216 2167.1718 2035.0312 2154.5318 2145.3880 2116.2161 4.91_151.0393m/z 151.0393 4.91 2841.3521 2904.3496 2807.5952 2867.0933 2949.3925 2847.0369 C8H10O4 Penicillic acid HIGH 4.91_211.0604m/z 211.0604 4.91 4549.2377 4814.0853 4617.7864 4692.1512 4854.0328 4727.6414 C10H12O5 Propyl gallate HIGH 4.91_275.1065m/z 275.1065 4.91 351.9657 375.5160 419.7508 352.9583 411.8025 401.1346 4.91_278.9992m/z 278.9992 4.91 828.7562 879.2872 787.9004 872.8774 840.9841 804.5997 4.91_280.0838m/z 280.0838 4.91 2267.3931 2407.7245 2240.7669 2275.2227 2317.5022 2277.5982 4.91_355.9854m/z 355.9854 4.91 370.8469 293.6571 305.3606 326.3851 312.6336 299.3814 4.92_351.1244m/z 351.1244 4.92 1125.9939 1149.4080 1129.0010 1154.8035 1190.0295 1170.4065 4.93_119.0167m/z 119.0167 4.93 513.2291 533.4969 509.5758 492.4304 499.6023 493.5883 4.93_175.0966m/z 175.0966 4.93 168.4217 252.1085 258.0742 243.0367 258.0308 259.2767 C8H18O5 Tetraethylene Glycol Tetraethylene glycol 44920 MEDIUM 4.93_201.0738m/z 201.0738 4.93 695.4580 790.3920 695.9277 757.1901 752.5639 709.1869 4.93_248.0587m/z 248.0587 4.93 5808.9121 6673.1345 5975.8856 6097.3335 6283.3057 6270.4339 4.93_257.0949m/z 257.0949 4.93 247.9831 281.1888 203.2967 286.4544 279.8616 247.0921 4.93_270.0402m/z 270.0402 4.93 3661.1863 3637.1912 3500.9741 3463.7118 3641.7401 3515.8436 4.93_297.0546m/z 297.0546 4.93 1749.3813 1833.5239 1683.4308 1697.6566 1689.2176 1640.7580 4.93_299.1219m/z 299.1219 4.93 815.0131 925.4050 839.8036 860.7001 872.6682 864.2261 4.94_123.0439m/z 123.0439 4.94 955.1756 971.1951 874.8020 932.1494 913.6550 852.9641 4.94_144.0446m/z 144.0446 4.94 78.7891 96.5004 114.0044 81.9277 78.2683 89.6736 4.94_203.0013m/z 203.0013 4.94 16254.3237 17191.7600 15861.4654 16824.4439 16928.8156 16139.0267 4.94_235.1169m/z 235.1169 4.94 779.1120 741.1787 681.2231 738.8645 722.2504 740.9847 4.94_253.0549m/z 253.0549 4.94 764.3675 794.6159 810.0939 772.4480 775.0728 783.1023 4.94_390.0580m/z 390.0580 4.94 7776.2820 7451.8569 7608.4081 7835.2254 7935.7877 7723.5508 4.94_391.2073m/z 391.2073 4.94 1064.0453 1277.7857 1148.6747 1213.2574 1192.2962 1154.0842 4.94_439.1322m/z 439.1322 4.94 3429.2160 3571.8602 3460.8159 3465.3390 3600.8201 3504.1491 4.95_188.0769m/z 188.0769 4.95 436.7824 474.9665 412.3376 455.8606 498.0645 450.0784 4.95_198.0746m/z 198.0746 4.95 1210.3298 1388.7819 1328.7407 1419.0320 1377.8370 1348.4051 4.95_229.1141m/z 229.1141 4.95 228.0830 272.7266 263.7099 252.5364 281.2865 277.4681 4.95_239.1002m/z 239.1002 4.95 1023.3731 1043.8197 1046.2734 1067.8497 1092.1764 1107.9735 4.95_543.1339m/z 543.1339 4.95 3606.8598 4190.7607 3794.0214 3905.6836 3973.4760 3856.1277 4.96_138.0553m/z 138.0553 4.96 2352.0682 2304.3492 2322.3208 2355.3909 2385.2087 2334.0219 C7H11NO3 Paramethadione Paramethadione 250989 MEDIUM 4.96_185.0449m/z 185.0449 4.96 421.6483 476.2701 398.2529 515.7836 495.6900 521.5213 4.96_204.0286m/z 204.0286 4.96 4485.9574 4796.7785 4499.3439 4751.1422 4945.8558 4913.8054 4.96_265.9978m/z 265.9978 4.96 806.8038 732.1843 743.2913 759.4403 765.6291 737.8125 4.97_169.0842m/z 169.0842 4.97 528.3332 592.7851 528.3963 546.0837 607.0035 565.2208 4.97_215.0892m/z 215.0892 4.97 2605.3773 2596.4952 2574.1267 2516.7193 2601.3477 2598.6868 4.97_246.0791m/z 246.0791 4.97 1101.3718 1192.4585 1184.5412 1168.6096 1208.3533 1193.9422 4.97_462.1233m/z 462.1233 4.97 3376.2478 3744.3189 3477.4455 3506.7089 3581.0344 3530.6393 4.98_136.0548n 135.0443 4.98 2321.4654 2844.2562 2490.7467 2529.2306 2655.9302 2594.1623 4.98_179.0342m/z 179.0342 4.98 3969.3920 5136.0251 4303.0189 4433.1335 4589.1941 4424.1152 C9H8O4 4-Hydroxyphenylpyruvic acid 4-Hydroxyphenylpyruvic acid HMDB00707 HIGH 4.98_231.0317m/z 231.0317 4.98 1002.5127 1023.3169 975.8921 1003.1592 1061.5237 1020.8770 4.98_258.9913m/z 258.9913 4.98 16582.0802 21828.7050 18127.8796 18592.6532 19389.3913 19085.3025 4.98_280.9717m/z 280.9717 4.98 777.7278 588.9644 640.6828 712.1292 645.2956 696.4277 4.98_285.1436m/z 285.1436 4.98 2991.9039 3298.7569 3062.6092 3066.8121 3158.7273 3122.0565 4.98_291.0528m/z 291.0528 4.98 1285.8601 1346.5838 1270.5948 1333.0820 1383.6679 1339.0272 4.98_310.0406m/z 310.0406 4.98 302.3283 315.3294 327.9071 351.1202 359.3975 305.8603 4.98_326.0870m/z 326.0870 4.98 8869.2894 9558.5663 9112.2059 9306.6700 9239.6481 9110.1594 4.98_348.0848m/z 348.0848 4.98 2756.7718 2792.7908 2705.9359 2783.4112 2803.8442 2753.0199 4.99_178.0296m/z 178.0296 4.99 191.8412 200.2030 190.1054 196.7214 197.7835 191.4929 4.99_235.0583m/z 235.0583 4.99 870.2284 953.7161 892.9137 893.4248 944.4509 900.7340 4.99_242.9952m/z 242.9952 4.99 3107.3256 3366.5500 3192.9745 3304.4521 3328.4102 3337.0641 4.99_432.1133m/z 432.1133 4.99 4126.3477 4575.1463 4246.7837 4347.2315 4438.4090 4359.8798 5.00_119.0490m/z 119.0490 5.00 142.1866 197.2397 127.4257 164.4704 172.3917 161.0565 C8H10O2 Tyrosol HMDB04284 HIGH 5.00_157.0858m/z 157.0858 5.00 252.1295 303.5669 265.7226 260.6932 266.1719 231.9454 5.00_161.0240m/z 161.0240 5.00 8105.7702 7975.9066 8207.9990 8241.0154 8431.9181 8271.7420 C9H8O4 4-Hydroxyphenylpyruvic acid 4-Hydroxyphenylpyruvic acid HMDB00707 HIGH 5.00_163.0385m/z 163.0385 5.00 1365.4853 1440.5674 1410.1896 1420.8244 1454.8186 1435.3396 5.00_240.9808m/z 240.9808 5.00 10496.6497 10428.8323 10597.6528 10720.0283 10742.5883 10570.4140 5.00_254.0144m/z 254.0144 5.00 620.5335 631.5186 650.7102 647.6369 649.8383 633.7324 5.00_280.1048n 261.0869 5.00 3968.0182 4293.0464 3911.5017 4044.5030 4108.4374 4128.2292 5.00_369.0814m/z 369.0814 5.00 15779.3332 16957.9219 16319.3592 16524.9156 16919.2763 16534.4718 5.01_139.0399m/z 139.0399 5.01 304.8842 293.1205 315.1220 305.0839 322.0172 312.3996 C7H10O4 Succinylacetone Succinylacetone MEDIUM 5.01_218.9960m/z 218.9960 5.01 1489.9769 1632.4377 1539.9280 1587.1631 1602.6671 1523.3039 5.01_226.0171m/z 226.0171 5.01 3314.9031 3500.4296 3396.7676 3488.2422 3494.7305 3442.9072 5.01_275.1107m/z 275.1107 5.01 164.5184 171.8402 154.1857 171.4563 177.7935 166.1354 5.02_121.0294m/z 121.0294 5.02 137.9972 153.6813 108.9604 125.1671 124.0022 108.7276 5.02_127.0410m/z 127.0410 5.02 278.3128 277.2037 270.6189 282.0945 295.0776 303.0667 5.02_173.0440m/z 173.0440 5.02 866.0572 862.4083 813.4343 856.1176 870.2242 845.8851 5.02_192.0614m/z 192.0614 5.02 466.9315 558.2278 536.1847 520.8041 517.9644 529.2296 5.02_217.0159m/z 217.0159 5.02 584.9403 690.1521 611.6514 603.8732 611.0768 599.5750 5.02_261.0066m/z 261.0066 5.02 18027.2294 20306.5523 18883.5232 19243.3074 19651.1430 19493.8549 5.02_272.0223m/z 272.0223 5.02 2106.6472 2258.7651 2196.2169 2289.3038 2329.6629 2287.9199 5.02_454.0920m/z 454.0920 5.02 3186.1906 3324.8836 3223.5162 3355.1671 3375.5612 3236.7125 5.02_454.2065m/z 454.2065 5.02 336.5556 398.3703 409.0108 348.7764 349.0805 374.1184 5.03_184.0546m/z 184.0546 5.03 176.1159 163.8986 169.4534 173.3332 172.5830 178.8886 5.03_240.0376m/z 240.0376 5.03 262.1069 335.8553 259.3972 308.3944 288.3631 279.1142 5.03_253.0584m/z 253.0584 5.03 208.1789 194.4239 233.7110 207.0843 236.2945 224.4769 5.03_296.0627m/z 296.0627 5.03 2807.1928 2843.4291 2723.7067 2809.8141 2865.0964 2829.6749 5.03_304.1130m/z 304.1130 5.03 594.8774 593.6439 600.3441 633.1450 623.3686 653.6005 5.03_341.1449m/z 341.1449 5.03 295.7925 327.1421 309.4276 310.2260 340.6015 345.1786 5.04_299.1236m/z 299.1236 5.04 2680.9410 2883.9281 2808.2433 2832.3491 2943.7610 2825.5912 5.04_341.0853m/z 341.0853 5.04 5035.4662 5048.5096 4953.0823 5034.2865 5058.1191 5014.0684 5.05_109.0288m/z 109.0288 5.05 496.8566 516.6558 487.9173 512.3204 503.0692 512.4336 C6H6O2 Hydroquinone Hydroquinone 17594 MEDIUM 5.05_154.0254n 153.0186 5.05 5260.3759 4947.6578 5095.4272 5141.3965 5057.9507 5050.4464 C7H6O4 Protocatechuic acid Protocatechuic acid HMDB01856 99-50-3 MEDIUM 5.05_163.0758m/z 163.0758 5.05 5088.7000 6074.4176 5353.5830 5882.8020 5486.5778 5355.3214 C10H12O2 Isoeugenol 50545 MEDIUM 5.05_175.0966m/z 175.0966 5.05 380.4103 382.5482 406.5481 403.2973 388.9632 390.6903 C8H18O5 Tetraethylene Glycol Tetraethylene glycol 44920 MEDIUM 5.05_319.1027m/z 319.1027 5.05 23216.8569 25003.7651 24008.0999 24296.1515 24496.6803 24252.6595 5.05_629.1104m/z 629.1104 5.05 2336.6079 2506.5271 2498.0077 2437.6836 2460.6223 2417.8945 5.05_661.1670m/z 661.1670 5.05 1190.8217 1436.1318 1265.1248 1267.7397 1253.3744 1227.4005 5.07_146.0430m/z 146.0430 5.07 86.0975 78.8990 93.0649 93.4076 88.8675 100.1989 5.07_161.0594m/z 161.0594 5.07 682.2594 711.4527 677.3587 707.6156 671.7394 676.7727 C10H12O3 Propylparaben 32063 MEDIUM 5.07_208.0934n 207.0654 5.07 7444.4911 8233.3613 7887.8738 7967.6784 7960.4104 7802.5604 5.07_227.1005m/z 227.1005 5.07 276.4008 281.7096 320.8363 298.0496 280.9530 304.3041 5.07_256.0262m/z 256.0262 5.07 691.3914 657.1574 645.0531 668.6931 669.2732 642.0854 5.07_287.0222m/z 287.0222 5.07 136636.2258 142024.2353 140532.2610 142001.8699 143816.3280 140543.0689 C18H15As Triphenylarsine MEDIUM 5.07_287.1619m/z 287.1619 5.07 2856.4818 3086.7382 2828.4867 2674.9459 2877.8400 3035.7736 5.07_330.0969m/z 330.0969 5.07 432.8808 461.7141 392.5659 427.9429 380.7746 415.9404 5.08_266.9934m/z 266.9934 5.08 3944.7155 3824.3940 3782.9746 3924.6135 3864.3291 3713.7041 5.08_308.0105m/z 308.0105 5.08 813.4631 651.9266 749.3599 737.7088 716.2431 713.2769 5.08_328.1503m/z 328.1503 5.08 6315.0416 6797.3183 6491.4614 6661.8617 6681.0936 6488.0358 5.08_462.0179m/z 462.0179 5.08 997.1151 908.3966 953.7010 895.4909 989.2446 922.2175 5.08_640.1915m/z 640.1915 5.08 1199.7521 1261.6130 1219.5927 1323.0633 1339.7904 1254.2329 5.08_758.1712m/z 758.1712 5.08 1572.4467 1763.6026 1673.0972 1740.4136 1699.6057 1656.0034 5.08_929.1356m/z 929.1356 5.08 1481.3414 1718.7350 1600.4236 1586.7910 1669.8925 1547.4868 5.09_121.0653m/z 121.0653 5.09 348.3067 382.0678 359.6837 377.8943 364.7039 361.0582 C8H10O "2,6-Dimethylphenol" MEDIUM 5.09_122.0365m/z 122.0365 5.09 566.0766 543.4820 544.3643 559.8067 561.0510 540.5040 5.09_123.0451m/z 123.0451 5.09 12089.2101 12145.3900 12191.8196 12245.9659 12466.8397 11978.8206 C7H8O2 4-Methylcatechol 4-Methylcatechol HMDB00873 MEDIUM 5.09_140.0167m/z 140.0167 5.09 449.2442 480.7572 449.1901 442.4426 453.1235 452.7615 5.09_165.0550m/z 165.0550 5.09 2555.4587 2666.0517 2575.4963 2680.4572 2629.6195 2561.5444 C9H10O3 3-(3-Hydroxyphenyl)propanoic acid 3-(3-Hydroxyphenyl)propanoic acid HMDB00375 HIGH 5.09_182.0285m/z 182.0285 5.09 35331.3814 38858.9099 37102.0087 37261.6731 37838.3732 36884.8542 5.09_203.0012m/z 203.0012 5.09 138070.9515 142615.9920 142689.5850 144827.5615 144647.0615 141291.6404 5.09_203.0432m/z 203.0432 5.09 732.9849 660.2797 682.2779 746.0434 607.8503 624.3201 5.09_203.1191m/z 203.1191 5.09 3722.8815 4087.9369 3756.9603 3605.2537 3697.7530 3897.2804 5.09_203.3878m/z 203.3878 5.09 292.4231 499.4298 377.6441 416.1656 396.2506 353.1130 5.09_245.0118m/z 245.0118 5.09 71934.9709 75898.5318 75114.8347 75486.9969 77470.3242 75801.8680 5.09_245.1411m/z 245.1411 5.09 996.9049 1181.4820 997.3084 915.1944 1039.1639 1157.3560 5.09_297.0042m/z 297.0042 5.09 4595.6492 4142.0499 4389.4041 4268.4150 4232.5092 4142.0168 5.09_311.0698m/z 311.0698 5.09 6747.5675 7082.8467 6836.7739 6803.8466 6940.3641 6879.7437 5.09_528.0743m/z 528.0743 5.09 2542.7673 2438.8650 2548.4174 2456.9534 2504.6258 2470.1220 5.09_543.0338m/z 543.0338 5.09 1276.7567 1254.8859 1290.1654 1288.8116 1315.7038 1251.2850 5.09_587.0993m/z 587.0993 5.09 5202.2752 5271.8356 5065.6007 5068.0478 5038.1994 4744.6376 5.09_609.0956m/z 609.0956 5.09 2557.9089 2746.1122 2659.1682 2681.0152 2683.7994 2619.3062 5.09_623.1445m/z 623.1445 5.09 2031.1421 2544.9670 2198.0404 2373.6471 2319.7089 2279.1957 5.09_645.1233m/z 645.1233 5.09 2299.5801 2356.4505 2276.2151 2358.3970 2356.2701 2348.6612 5.09_673.1224m/z 673.1224 5.09 1943.1572 2041.3216 1909.5536 2022.9343 1989.7235 1970.4881 5.09_79.9578m/z 79.9578 5.09 678.1253 675.3565 653.6290 686.7891 656.4798 649.6806 5.09_80.9653m/z 80.9653 5.09 256.2325 253.8904 257.0377 254.7048 270.1459 245.4585 5.10_195.0647m/z 195.0647 5.10 1983.8978 2042.1091 2027.1892 1982.9626 2046.8826 1992.3414 5.10_231.0321m/z 231.0321 5.10 896.3401 957.3282 947.4247 976.3580 975.7912 939.3678 5.10_254.1003m/z 254.1003 5.10 734.2005 750.3136 658.2449 756.4625 679.7550 688.9941 5.10_256.1177m/z 256.1177 5.10 1148.3327 1204.5288 1152.3684 1225.5323 1212.1114 1177.6367 5.10_275.0221m/z 275.0221 5.10 56305.6613 60594.5812 59230.1585 59290.2181 61206.6022 59564.0716 5.10_285.0496m/z 285.0496 5.10 473.0009 476.2517 429.3722 475.6681 436.9593 437.8111 5.10_490.1464m/z 490.1464 5.10 1350.4517 1314.5698 1348.8536 1371.2694 1359.9235 1285.3652 5.10_512.1081m/z 512.1081 5.10 5529.1989 5330.0187 5433.4981 5501.6563 5593.2372 5519.3153 5.10_707.1301m/z 707.1301 5.10 1652.8706 1674.7301 1660.5152 1689.4363 1643.5322 1618.4220 5.10_713.1466m/z 713.1466 5.10 1074.7649 1167.7691 1136.9675 1151.9434 1152.5936 1092.7337 5.10_729.1205m/z 729.1205 5.10 920.1829 986.6254 992.9944 1027.1611 1005.3971 986.4744 5.10_745.1128m/z 745.1128 5.10 1734.0616 2031.2260 1914.8136 1912.2309 1934.2933 1875.5138 5.10_924.1489m/z 924.1489 5.10 1179.7903 1317.5902 1257.7403 1260.4572 1199.8932 1266.4708 5.10_999.1550m/z 999.1550 5.10 213.6505 239.0609 224.3703 231.8584 189.0412 190.0238 5.11_209.0674m/z 209.0674 5.11 14468.7680 16054.0684 15212.7696 15278.3563 15600.4982 15241.4569 5.11_349.0589m/z 349.0589 5.11 577.3540 539.2724 529.3753 518.6847 538.8875 549.8436 5.11_383.0957m/z 383.0957 5.11 8829.4569 9590.6027 9069.9584 9120.9103 9196.3566 9160.8667 5.11_606.1264m/z 606.1264 5.11 3382.1157 3155.6500 3202.5502 3277.0849 3266.9940 3141.7461 5.11_611.1299m/z 611.1299 5.11 1025.3794 914.2732 984.5945 1003.0217 1012.2786 955.6268 5.11_621.1005m/z 621.1005 5.11 2739.3754 2704.0731 2793.0757 2728.3110 2735.9303 2654.7432 5.11_806.1570m/z 806.1570 5.11 942.7562 930.5864 928.0584 975.6250 939.5813 966.8165 5.12_107.0497m/z 107.0497 5.12 92.4894 99.5102 123.8466 105.0575 113.3992 108.0530 C7H8O o-Cresol 28054 MEDIUM 5.12_132.0451m/z 132.0451 5.12 2176.9132 2077.1457 2113.2061 2128.0339 2126.1716 2052.2153 C8H7NO Mandelonitrile 2-Hydroxy-2-phenylacetonitrile 18450 MEDIUM 5.12_134.0609m/z 134.0609 5.12 89703.8103 82277.0170 87639.7157 86751.0337 87276.2608 85973.5000 C8H11NO2 Dopamine Dopamine 18243 MEDIUM 5.12_134.0939m/z 134.0939 5.12 547.3743 489.0248 549.7168 616.4507 585.6723 573.7682 5.12_134.1565m/z 134.1565 5.12 2028.2844 1872.3216 1842.5931 1668.4312 1700.9750 1909.6147 5.12_168.0356m/z 168.0356 5.12 191.3161 229.4613 222.5412 243.3572 224.1531 221.9377 5.12_178.0513m/z 178.0513 5.12 396786.6496 353606.2796 385964.0343 381135.1094 383777.5532 381045.6446 C9H9NO3 Hippuric acid Hippuric acid HMDB00714 HIGH 5.12_178.1179m/z 178.1179 5.12 2808.2567 2651.1783 2683.3847 2633.7943 2445.7124 2450.6820 5.12_178.1611m/z 178.1611 5.12 17673.9513 15635.5504 16220.6967 15036.1053 15513.5681 16717.4727 5.12_178.1961m/z 178.1961 5.12 4088.1857 3989.5915 3229.7394 1668.3977 1908.9421 1678.1449 5.12_178.2312m/z 178.2312 5.12 5437.1114 5709.0658 5151.6689 5262.3589 5014.0985 4009.3884 5.12_178.3836m/z 178.3836 5.12 439.6988 423.0490 559.5720 518.9292 488.0733 534.2832 5.12_178.4149m/z 178.4149 5.12 3472.6323 3204.9882 3444.5106 3524.6389 3505.3861 3472.6107 5.12_217.0476n 216.0317 5.12 2564.8875 2488.1407 2510.2869 2504.7062 2432.5498 2400.5847 5.12_259.0798m/z 259.0798 5.12 237.9919 263.4531 194.2208 253.0832 295.7486 270.3709 5.12_305.0326m/z 305.0326 5.12 7657.9281 8565.4919 7974.2317 8178.0602 8182.0389 8108.4584 5.12_319.0473m/z 319.0473 5.12 548.5071 651.5815 595.5882 591.6088 623.3259 570.9703 5.12_327.0160m/z 327.0160 5.12 488.2551 432.5609 490.0430 456.8986 463.5346 455.5394 5.12_335.1324m/z 335.1324 5.12 1130.0175 1303.4857 1155.6891 1204.7765 1211.7717 1269.0149 5.12_419.0236m/z 419.0236 5.12 4271.2970 3500.7331 3914.4081 3959.8037 3846.1241 3784.6163 5.12_421.0178m/z 421.0178 5.12 1740.6847 1416.8784 1540.6418 1556.5322 1472.6897 1452.6547 5.12_421.0792m/z 421.0792 5.12 7752.0840 7102.0532 7360.2497 7406.6560 7465.7612 7163.0334 5.12_590.0864m/z 590.0864 5.12 10268.2786 9061.5781 9713.9676 9666.2828 9663.1038 9437.4737 5.12_600.0818m/z 600.0818 5.12 3373.0119 3125.8591 3293.5388 3251.0972 3215.1009 3169.9225 5.12_739.1767m/z 739.1767 5.12 5108.4415 4654.4831 4931.1904 5013.8526 4964.2807 4872.5690 5.12_77.0402m/z 77.0402 5.12 1450.9363 1330.7658 1433.9206 1441.8177 1443.5428 1417.7913 C6H8O "2,5-Dimethylfuran" MEDIUM 5.12_995.1514m/z 995.1514 5.12 2662.3161 2633.6986 2653.0070 2630.6200 2696.4235 2599.8781 5.13_240.0424m/z 240.0424 5.13 1474.8486 1507.4745 1458.6397 1486.0710 1502.2141 1439.1526 5.13_289.0365m/z 289.0365 5.13 15287.7618 16305.1698 16151.1989 16781.0766 17928.0919 17632.2722 5.13_290.1058m/z 290.1058 5.13 560.5105 683.5946 627.9657 570.1980 601.5354 600.6988 5.13_379.0900m/z 379.0900 5.13 79003.7232 62918.4194 72771.2383 71184.7433 70396.0630 69774.0737 5.13_423.0228m/z 423.0228 5.13 1870.3278 1604.2869 1731.0631 1744.5148 1683.0152 1623.5928 5.13_574.1132m/z 574.1132 5.13 46937.6176 38335.6590 43667.9216 43401.9154 43273.1315 43199.8719 5.13_578.1231m/z 578.1231 5.13 4586.0864 4152.7590 4387.7080 4345.9422 4368.6338 4196.4470 5.13_599.1478n 580.1300 5.13 27434.3920 22339.6501 25524.6272 25247.2589 24913.3751 24478.6216 5.13_768.1364m/z 768.1364 5.13 11629.8222 11449.5908 11609.2349 11762.2262 11897.9980 11700.2269 5.13_801.1263m/z 801.1263 5.13 1673.3996 1603.2046 1666.8403 1649.5597 1675.3095 1688.7896 5.13_803.1276m/z 803.1276 5.13 2493.3313 2359.9483 2451.8156 2399.0722 2409.8321 2395.5359 5.13_940.2069m/z 940.2069 5.13 1926.5144 1744.5398 1856.4187 1811.2229 1902.1844 1822.9773 5.13_969.1720m/z 969.1720 5.13 1709.6348 1364.6036 1591.2638 1607.9811 1555.2476 1476.7399 5.13_970.1739m/z 970.1739 5.13 6359.2609 5608.1813 6005.8891 6073.6656 5949.4839 5965.2831 5.13_986.1519m/z 986.1519 5.13 4273.6495 4338.6100 4271.3711 4426.3294 4460.7124 4271.8772 5.13_992.1635m/z 992.1635 5.13 2399.9007 2275.7154 2326.7362 2416.4397 2467.4172 2419.8756 5.14_173.0448m/z 173.0448 5.14 275.3987 262.7520 253.0873 258.0808 219.1380 221.5787 5.14_189.9953m/z 189.9953 5.14 307.1819 250.7182 291.4576 301.4372 273.8002 294.6475 5.14_347.1698m/z 347.1698 5.14 5918.9601 6622.2928 6180.6705 6289.6894 6419.5129 6240.1633 5.14_395.0625m/z 395.0625 5.14 2961.6978 2781.2249 2842.1096 2859.5448 2933.1218 2845.5592 5.14_402.1032m/z 402.1032 5.14 15473.5122 16893.4405 16122.9415 16167.2521 16368.4802 16162.4072 5.14_410.0211m/z 410.0211 5.14 8368.2041 7080.1193 7765.5528 7748.4082 7632.0119 7521.5443 5.14_557.2580m/z 557.2580 5.14 1172.1006 1391.3632 1268.6002 1277.0356 1354.5075 1279.8621 5.14_603.1395m/z 603.1395 5.14 5521.9073 5542.0225 5535.1374 5604.3476 5623.7296 5664.8979 5.14_775.1520m/z 775.1520 5.14 12816.0412 10070.1690 11863.6247 11743.9252 11588.6030 11546.1401 5.14_781.1666m/z 781.1666 5.14 3969.2576 3191.8216 3619.5918 3620.0173 3494.8450 3540.6837 5.14_791.1249m/z 791.1249 5.14 4722.0681 4061.4979 4438.3157 4438.2270 4414.7254 4319.7119 5.14_798.1592m/z 798.1592 5.14 3176.4468 3020.9518 3106.7947 3138.8639 3097.9913 3003.0585 5.14_976.1896m/z 976.1896 5.14 5834.9895 4811.6226 5412.1126 5418.5046 5343.3146 5412.4957 5.14_982.1962m/z 982.1962 5.14 2326.8085 2215.7309 2213.5095 2424.1475 2249.0993 2316.9457 5.15_185.9989m/z 185.9989 5.15 655.9750 708.2500 716.4114 707.8345 678.1894 695.1029 5.15_201.0212m/z 201.0212 5.15 1057.8144 1175.6405 1098.9626 1155.0078 1148.3504 1125.5578 5.15_227.0016m/z 227.0016 5.15 838.8525 900.2193 850.1030 872.1568 880.8146 885.7335 5.15_251.0538m/z 251.0538 5.15 394.7578 440.4763 396.6126 418.6162 411.3350 368.0850 5.15_258.0972m/z 258.0972 5.15 152.2871 152.6630 145.7953 143.9368 166.8897 158.5707 5.15_259.1174m/z 259.1174 5.15 134.7821 135.2087 118.1912 155.2121 142.1842 154.0820 5.15_318.9780m/z 318.9780 5.15 437.1802 278.9215 364.6881 397.2855 381.8499 333.5292 5.15_343.0981m/z 343.0981 5.15 2214.5756 2275.5673 2237.0213 2260.3295 2227.1537 2246.4158 5.15_347.0971m/z 347.0971 5.15 3563.2781 3959.0184 3618.6786 3839.9208 3859.1968 3909.3823 5.15_383.0430m/z 383.0430 5.15 752.4358 775.6049 714.1540 758.1515 751.4045 798.9495 5.15_442.1698m/z 442.1698 5.15 462.4401 600.1111 541.7151 537.9835 538.0230 544.5487 5.15_614.2248m/z 614.2248 5.15 1752.5111 1909.7243 1710.0582 1783.6865 1827.1177 1749.8354 5.15_648.1179m/z 648.1179 5.15 2049.5922 1968.3018 1969.3482 1937.1327 2018.9175 1955.0991 5.15_694.1105m/z 694.1105 5.15 3694.0592 4078.4700 3779.9810 3888.2090 4019.2926 3842.9040 5.16_171.0645m/z 171.0645 5.16 100.2285 109.7526 97.8382 108.6041 91.5396 96.9882 5.16_275.9404m/z 275.9404 5.16 786.4659 479.9972 666.9586 613.9746 551.7387 529.8175 5.16_277.9370m/z 277.9370 5.16 575.8591 393.5911 495.8059 463.0271 500.9119 453.3756 5.16_279.9370m/z 279.9370 5.16 808.3809 594.7219 688.2964 662.7325 657.0556 648.9906 5.16_307.0926m/z 307.0926 5.16 1541.1947 1724.1905 1600.6520 1651.1968 1704.9374 1676.2456 5.16_439.1301m/z 439.1301 5.16 1828.3463 1857.0889 1850.7991 1831.4645 1841.6058 1860.2277 5.16_497.0600m/z 497.0600 5.16 2708.6763 2209.9568 2481.1981 2422.1218 2368.2519 2342.8479 5.16_837.1264m/z 837.1264 5.16 2648.0412 2531.9907 2557.7990 2626.4556 2564.0498 2510.5388 5.17_119.0495m/z 119.0495 5.17 742.1427 735.0019 693.8036 779.2224 775.4886 757.3548 C8H10O2 Tyrosol HMDB04284 MEDIUM 5.17_138.0308m/z 138.0308 5.17 229.8669 231.4421 224.4590 247.2391 239.4839 256.3099 5.17_153.0549m/z 153.0549 5.17 235.0774 272.9821 242.3221 254.3072 263.2799 257.1230 5.17_233.0114m/z 233.0114 5.17 8992.7768 9443.3445 9080.7757 9197.6602 9342.6087 9353.0946 5.17_249.0963m/z 249.0963 5.17 2400.2426 2404.8892 2336.1859 2390.4938 2436.5414 2464.0773 5.17_256.9759m/z 256.9759 5.17 333.8997 355.1623 338.8982 336.0989 358.0992 332.5289 5.17_284.0257m/z 284.0257 5.17 1897.6216 1858.8293 1756.3170 1845.4184 1894.6906 1781.2348 5.17_311.9170m/z 311.9170 5.17 453.3736 268.1169 370.1740 329.7585 331.8267 325.7723 5.17_313.9135m/z 313.9135 5.17 576.8912 390.2738 463.2854 450.5761 453.6979 442.2508 5.17_314.0286m/z 314.0286 5.17 3368.2114 3033.9746 3157.0817 3146.1651 3102.7319 3047.9486 5.17_415.1232m/z 415.1232 5.17 3775.3798 4179.4777 3773.4487 3845.9171 3880.9340 3946.0021 5.17_417.2333m/z 417.2333 5.17 325.9217 333.4968 331.0205 326.6123 337.4918 298.7341 5.17_441.0606m/z 441.0606 5.17 7911.6195 6268.4119 7191.9508 7016.7356 6972.4940 6834.4706 5.17_450.1046m/z 450.1046 5.17 4634.2695 4609.4053 4495.8933 4543.2012 4619.4610 4448.2985 5.17_470.1234m/z 470.1234 5.17 2325.7453 2457.6080 2290.9731 2332.7978 2333.6190 2294.5530 5.17_642.1019m/z 642.1019 5.17 2478.2025 2062.9963 2296.3094 2221.5668 2215.5998 2210.6104 5.17_759.1695m/z 759.1695 5.17 2086.6907 2006.9856 2061.2939 2157.6010 2184.2430 2238.8321 5.17_841.1401m/z 841.1401 5.17 2054.4323 2177.6649 2092.0179 2189.8575 2159.1854 2176.9612 5.17_960.1912m/z 960.1912 5.17 1272.4961 1380.7111 1340.5577 1445.2061 1274.9272 1393.2462 5.18_281.0250m/z 281.0250 5.18 711.8039 658.3109 673.7262 658.8845 631.4685 641.7063 5.18_322.9761m/z 322.9761 5.18 1162.7162 911.7991 1042.4016 958.4302 959.6220 949.4070 5.18_357.0842m/z 357.0842 5.18 17669.2897 18696.1767 18103.8922 18108.1714 18186.6851 18213.0770 5.18_363.1640m/z 363.1640 5.18 3679.6007 4077.1632 3818.4219 3903.6984 3954.8637 3925.8439 5.18_558.1279m/z 558.1279 5.18 8300.5068 7504.2410 7990.7935 8171.9959 8101.7849 7982.9734 5.18_737.1504m/z 737.1504 5.18 1007.1035 1134.0187 1045.6201 1123.7863 1105.5442 1127.6056 5.18_753.1433m/z 753.1433 5.18 1198.6230 1197.3115 1203.5573 1249.2078 1201.6879 1239.4350 5.18_954.1811m/z 954.1811 5.18 2155.8197 2084.1597 2095.8969 2223.0374 2187.5388 2102.5635 5.19_121.0291m/z 121.0291 5.19 961.2495 1002.4237 975.6362 993.3499 1020.0174 1012.0819 5.19_149.0240m/z 149.0240 5.19 669.1077 669.2364 676.6509 672.8808 728.4047 726.3737 5.19_165.0182m/z 165.0182 5.19 792.9488 798.3165 756.4462 783.2881 786.3136 771.2259 C8H6O4 Terephthalic acid Terephthalic acid HMDB02428 HIGH 5.19_223.0604m/z 223.0604 5.19 5366.3494 5902.1114 5554.8913 5596.1139 5710.9075 5610.8131 C11H12O5 Sinapic acid Sinapic acid HMDB32616 HIGH 5.19_259.0266m/z 259.0266 5.19 1349.8722 1395.7575 1339.7693 1355.9356 1346.8382 1310.9100 5.19_263.0209m/z 263.0209 5.19 2980.8640 3210.5552 2549.8889 2217.2242 1937.9100 1896.2730 5.19_303.0176m/z 303.0176 5.19 14077.3510 15596.8950 14712.9811 14834.6984 15072.8375 15019.8303 5.19_373.0785m/z 373.0785 5.19 2080.7823 2222.7266 2120.3828 2111.9150 2160.8819 2120.2342 5.19_479.1137m/z 479.1137 5.19 1925.3152 1809.1792 1839.9348 1831.2978 1892.7553 1819.2315 5.19_504.0592m/z 504.0592 5.19 1301.8944 1267.6186 1301.0828 1322.6492 1345.4464 1332.4598 5.19_689.1332m/z 689.1332 5.19 980.3998 1083.9506 987.9964 1009.7128 1023.1500 986.1847 5.19_705.1227m/z 705.1227 5.19 2758.3425 3211.2549 2979.0425 3080.2063 3134.8942 3123.9468 5.19_785.1390m/z 785.1390 5.19 827.5869 815.2363 795.5322 818.2927 843.0127 838.9890 5.19_907.1587m/z 907.1587 5.19 2575.7492 2667.9734 2568.4508 2722.2981 2698.4578 2598.2793 5.19_965.1560m/z 965.1560 5.19 1486.5700 1566.5849 1482.0835 1512.2773 1631.5018 1601.4315 5.20_115.0399m/z 115.0399 5.20 2181.6179 2429.6561 2271.8303 2266.2690 2337.5812 2293.1478 C5H8O3 2-Oxovaleric acid HMDB01865 HIGH 5.20_132.0780n 113.0601 5.20 1159.3409 1301.7077 1208.1110 1260.2384 1299.3182 1275.7205 C6H12O3 2-Ethyl-2-Hydroxybutyric acid 2-ethyl-2-hydroxy-butyric acid HMDB01975 HIGH 5.20_144.0452m/z 144.0452 5.20 13340.2910 13927.2517 13512.2194 13481.8361 13682.9179 13609.1164 C9H9NO2 4-Acetamidobenzaldehyde 4-Acetamidobenzaldehyde HIGH 5.20_146.0250m/z 146.0250 5.20 701.2070 776.5166 745.6255 708.2836 740.6829 713.4235 5.20_162.0556m/z 162.0556 5.20 4583.2768 4553.0235 4538.8146 4500.0329 4594.9137 4545.3503 5.20_176.0673n 175.0610 5.20 20546.8160 23212.6449 22108.2795 22139.8893 22830.3305 22630.9641 5.20_180.0120m/z 180.0120 5.20 4956.3251 5251.7938 5066.3435 5137.0946 5149.2689 5102.1805 5.20_188.0348m/z 188.0348 5.20 6066.9352 6262.0518 6129.0789 6157.2898 6211.9384 6110.9639 C10H7NO3 Kynurenic acid Kynurenic acid HMDB00715 HIGH 5.20_206.0449m/z 206.0449 5.20 7215.6948 7248.3883 7301.4594 7307.7911 7546.5029 7413.1403 5.20_228.0857m/z 228.0857 5.20 1573.5052 1706.5393 1612.1642 1583.7364 1518.3009 1432.0324 5.20_309.0553m/z 309.0553 5.20 1611.9029 1648.8061 1609.4713 1614.1672 1605.8932 1585.7350 5.20_366.0810m/z 366.0810 5.20 1120.4907 1098.6744 1079.9554 1094.9528 1103.3352 1063.1687 5.20_408.0988n 389.0810 5.20 7409.8227 7160.6059 7153.7455 7277.9649 7241.0578 7015.9402 5.20_514.0553m/z 514.0553 5.20 625.5377 633.9360 609.2084 656.0991 707.4947 655.0406 5.20_584.0994m/z 584.0994 5.20 1671.4876 1726.4818 1683.4714 1660.1553 1672.2839 1674.1188 5.20_85.0664m/z 85.0664 5.20 514.4921 574.1852 545.4270 551.5295 561.4045 557.6860 5.21_217.1070m/z 217.1070 5.21 502.5741 572.7358 584.7298 606.9908 603.7585 565.7278 5.21_230.9963m/z 230.9963 5.21 5534.7932 5444.6045 5353.0511 5234.5326 5247.7309 5277.7608 5.21_529.1184m/z 529.1184 5.21 1750.4624 1944.6357 1802.8487 1842.5168 1822.3019 1836.9692 5.22_129.0549m/z 129.0549 5.22 280.5542 271.6133 281.0728 275.2908 270.8557 283.8460 C6H10O3 Ketoleucine Ketoleucine HMDB00695 MEDIUM 5.22_151.0392m/z 151.0392 5.22 1373.1779 1341.7759 1311.3290 1250.6566 1264.9314 1217.6623 C8H8O3 p-Hydroxyphenylacetic acid P-Hydroxyphenylacetic acid HMDB00020 MEDIUM 5.22_192.0630n 191.0541 5.22 775.2379 800.8883 740.5364 741.3754 727.0377 691.4114 5.22_215.0915m/z 215.0915 5.22 984.9358 942.6251 947.4780 937.8274 970.8661 949.1613 5.22_270.9912m/z 270.9912 5.22 2543.9446 2473.1535 2446.0640 2465.7813 2457.1081 2404.2745 5.22_295.0049m/z 295.0049 5.22 856.8230 748.5425 813.0105 764.9268 756.6024 799.3723 5.22_308.0080m/z 308.0080 5.22 3577.0575 2579.2829 3037.7300 3081.6548 2946.8351 2916.7169 5.22_391.0334m/z 391.0334 5.22 6098.1871 6832.6857 6336.5997 6329.0417 6582.3434 6287.4815 5.22_413.0204m/z 413.0204 5.22 2816.1311 2566.1011 2601.6580 2646.3587 2571.3657 2495.9402 5.22_426.1037m/z 426.1037 5.22 4768.7219 4954.2835 4899.1510 4893.9600 4883.0790 4837.8512 5.23_170.0467m/z 170.0467 5.23 85.6776 120.3137 99.9813 96.5492 98.9634 131.7735 5.23_267.0975m/z 267.0975 5.23 980.5428 1029.1249 973.8789 942.3916 948.5361 906.7005 5.23_294.1242n 293.1143 5.23 2603.1547 2658.5269 2677.8495 2527.7811 2516.6710 2473.5291 5.23_349.0670m/z 349.0670 5.23 3363.7677 3433.5158 3270.7285 3379.4604 3331.2527 3242.6395 5.24_167.0687m/z 167.0687 5.24 224.8965 207.5713 196.9953 192.4774 198.4289 200.4987 5.24_255.0003m/z 255.0003 5.24 1213.9223 1150.1993 1119.9868 1201.6731 1141.6158 1151.7773 5.24_280.9374m/z 280.9374 5.24 81.5539 23.2094 71.2844 59.9839 93.6785 54.3256 5.24_291.0512m/z 291.0512 5.24 2827.3663 2797.7851 2688.3129 2745.6577 2743.7273 2726.1400 5.24_385.1121m/z 385.1121 5.24 2430.4076 2548.0948 2431.8297 2505.4903 2569.1411 2526.1375 5.24_391.1269m/z 391.1269 5.24 308.2990 349.2215 282.0096 270.5351 312.7630 374.6070 5.24_434.1274m/z 434.1274 5.24 2077.4453 2069.0759 2064.9128 2040.8496 2106.7760 2009.5449 5.26_133.0289m/z 133.0289 5.26 908.4694 1004.9715 982.4415 972.8935 1024.8935 1000.5578 C8H8O3 p-Hydroxyphenylacetic acid P-Hydroxyphenylacetic acid HMDB00020 MEDIUM 5.26_134.0366m/z 134.0366 5.26 2927.3293 3030.5791 2922.0691 3102.5621 3168.6715 3126.9156 5.26_146.9602m/z 146.9602 5.26 705.7472 478.2220 577.7627 542.2733 511.2595 526.3224 5.26_160.0392m/z 160.0392 5.26 2500.6940 2469.9468 2438.5836 2512.3934 2483.3169 2463.1831 5.26_168.8356m/z 168.8356 5.26 96.9711 55.1689 79.7277 75.9136 79.6048 72.0552 5.26_193.0496m/z 193.0496 5.26 9909.5514 11085.0111 10272.1570 10585.5071 10977.9666 11058.4115 5.26_239.9964m/z 239.9964 5.26 2826.6347 2682.3001 2777.4556 2833.3259 2797.5073 2789.8544 5.26_252.9837m/z 252.9837 5.26 451.6172 474.2023 454.2867 449.9636 479.2853 460.8247 5.26_258.9915m/z 258.9915 5.26 3008.1164 3297.1787 2780.2341 2724.8141 2466.1485 2539.5300 5.26_273.0066m/z 273.0066 5.26 52416.1624 58766.6297 54659.5835 56199.5484 58840.4092 59219.9948 5.26_301.0036m/z 301.0036 5.26 1132.9046 1036.0937 972.9370 1079.5861 1027.7259 1033.3176 5.26_569.0035m/z 569.0035 5.26 451.9252 551.7969 507.5412 548.5395 589.4780 547.7859 5.26_817.1359m/z 817.1359 5.26 1975.4851 2548.6154 2158.0740 2438.8662 2423.6882 2329.3808 5.27_145.9298m/z 145.9298 5.27 206.5969 136.9336 177.8033 158.9688 161.5964 152.0882 5.27_197.0480m/z 197.0480 5.27 873.9876 790.4214 795.9988 794.6808 832.9117 793.7040 5.27_242.0122m/z 242.0122 5.27 7383.6096 7249.2988 7276.5337 7590.2301 7707.3498 7721.4653 5.27_277.0015m/z 277.0015 5.27 1544.7387 1575.5604 1544.8554 1641.5900 1660.8662 1601.8885 5.27_543.1217m/z 543.1217 5.27 3267.4976 3723.7348 3448.4480 3561.9645 3701.6510 3607.2575 5.28_252.0866m/z 252.0866 5.28 1687.5680 1527.7096 1610.3787 1611.0967 1586.8957 1538.3773 5.28_260.1350n 241.1171 5.28 570.6652 611.4516 568.2733 577.2865 582.9259 600.2209 5.28_281.0590m/z 281.0590 5.28 2541.2604 2457.1785 2457.5179 2442.4198 2587.5152 2604.4223 5.28_297.0587m/z 297.0587 5.28 554.6144 511.2715 570.8090 542.3182 607.6636 577.2662 5.28_393.0589m/z 393.0589 5.28 1205.8729 920.8632 1105.0452 1037.2865 1066.3667 1040.7969 5.28_404.0356m/z 404.0356 5.28 538.7232 432.2041 526.1295 554.9985 510.8095 477.3561 5.28_526.0858m/z 526.0858 5.28 15473.2697 16076.9395 13339.0863 11323.4277 8483.4936 8287.1297 5.28_559.0993m/z 559.0993 5.28 1317.0766 1282.8170 1278.9409 1267.1576 1397.8373 1411.3849 5.29_191.0185m/z 191.0185 5.29 1688.4985 1703.4569 1646.1835 1636.0762 1611.7378 1586.7137 5.29_217.0113m/z 217.0113 5.29 620.1226 575.8225 546.4246 607.5945 576.4669 581.1192 5.29_343.0972m/z 343.0972 5.29 1302.7297 1320.1104 1318.5881 1317.8267 1292.5891 1299.3984 5.29_379.1587m/z 379.1587 5.29 1508.3548 1652.5425 1500.8582 1604.3964 1633.5916 1555.1929 5.29_381.0838m/z 381.0838 5.29 3647.8416 3556.1037 3603.3711 3584.4851 3641.6555 3613.2422 5.29_466.0945m/z 466.0945 5.29 3042.1647 3109.1046 3109.9443 3175.1785 3112.8256 3064.0634 5.29_538.1773m/z 538.1773 5.29 639.4177 599.0322 642.2272 641.0871 647.0581 564.2638 5.29_581.1327m/z 581.1327 5.29 2682.9747 2494.8298 2626.0046 2585.2843 2598.5892 2583.1584 5.29_663.1327m/z 663.1327 5.29 3240.5433 3102.2411 3165.1588 3021.6766 3098.1190 3075.3097 5.29_883.2384m/z 883.2384 5.29 1665.7282 1757.7121 1716.9707 1732.7563 1739.7327 1745.8054 5.30_591.1807m/z 591.1807 5.30 4635.9313 4132.1229 4396.0519 4472.0700 4386.2027 4302.2433 5.30_813.2922m/z 813.2922 5.30 8426.5598 7458.4344 7880.1919 7993.7635 7967.0770 7788.4271 5.30_845.2409m/z 845.2409 5.30 12707.5664 11442.0723 12221.1988 12379.6186 11960.4695 11991.4103 5.31_101.0712m/z 101.0712 5.31 301.6191 270.6577 293.0355 295.8779 293.0531 279.0025 5.31_128.0351m/z 128.0351 5.31 4547.2186 4330.8625 4384.9859 4436.7205 4365.5684 4357.3736 C5H9NO4 L-Glutamic acid Glutamic acid 16015 HIGH 5.31_128.0576n 127.0506 5.31 12838.3246 12409.7570 12506.7505 12742.7383 12462.1660 12446.4164 C5H8N2O2 Dihydrothymine Dihydrothymine 27468 HIGH 5.31_145.0616m/z 145.0616 5.31 162277.1119 150765.9077 157085.0024 157663.4485 157242.4870 157412.7529 C5H10N2O3 L-Glutamine Glutamine 18050 HIGH 5.31_145.1602m/z 145.1602 5.31 5017.6989 4632.6586 4571.3109 4341.5616 4507.7762 4889.9200 5.31_219.1131m/z 219.1131 5.31 1947.8329 1904.1411 1957.4830 1995.9879 2005.0416 1911.0740 C12H18N2O3 Secobarbital Secobarbital 9073 MEDIUM 5.31_229.5140m/z 229.5140 5.31 265.9101 337.0900 321.1665 318.2318 324.8047 336.0497 5.31_263.1856m/z 263.1856 5.31 11799.1256 11370.1397 11217.1566 11209.9068 10838.7422 10751.7624 5.31_263.2368m/z 263.2368 5.31 49049.1899 45124.0255 44895.4207 41977.2131 43767.1400 47423.4352 5.31_263.3191m/z 263.3191 5.31 22949.7861 24214.4942 22029.6419 19565.3400 19187.5111 15302.0242 5.31_264.1104n 263.1071 5.31 861210.4318 788753.8979 841999.7787 839539.5587 847266.0758 845052.8397 5.31_527.2140m/z 527.2140 5.31 124967.5182 120516.9843 121906.0134 122226.6224 124675.8464 123391.0380 5.31_791.3211m/z 791.3211 5.31 1800.7968 1711.6959 1750.2855 1736.0524 1810.5023 1746.6210 5.32_117.0340m/z 117.0340 5.32 185.9752 175.2870 175.2635 196.3838 177.8928 180.2914 C8H8O2 Phenylacetic acid Phenylacetic acid 30745 MEDIUM 5.32_145.0962m/z 145.0962 5.32 985.5174 904.7669 941.2209 930.6913 951.3759 884.5575 5.32_285.1437m/z 285.1437 5.32 2622.3782 2599.2593 2548.6293 2581.7102 2580.5851 2556.9364 5.32_361.0753m/z 361.0753 5.32 633.9575 571.6504 575.3317 497.2974 542.0951 465.8823 5.32_367.1016m/z 367.1016 5.32 6750.0275 7117.4513 6835.4992 6979.6708 6954.1006 6825.8533 5.32_580.2853m/z 580.2853 5.32 603.2630 693.2364 610.2461 631.5306 623.6901 592.2418 5.32_84.0460m/z 84.0460 5.32 257.3505 263.1125 252.8293 262.3674 247.7820 241.1167 C4H9NO2 Gamma-Aminobutyric acid Gamma-Aminobutyric acid 16865 MEDIUM 5.32_844.3959m/z 844.3959 5.32 2226.2117 2369.8925 2262.5256 2282.3488 2316.5406 2299.5507 5.32_866.3721m/z 866.3721 5.32 1004.5946 1113.9190 1057.9777 1076.4345 1045.8078 937.9258 5.34_150.0556m/z 150.0556 5.34 7189.4248 7100.5095 7089.8675 7144.9343 7050.3572 7055.0629 C8H9NO2 Acetaminophen Acetaminophen 2386 MEDIUM 5.34_230.0117m/z 230.0117 5.34 44284.8107 44058.3181 43427.8060 44119.8902 43863.2468 43871.5713 5.34_365.0482m/z 365.0482 5.34 1381.2125 1301.1990 1334.1073 1328.0868 1265.6446 1293.8532 5.34_549.1957m/z 549.1957 5.34 124549.3705 104973.9162 117112.1144 116473.7847 114615.4150 114276.4664 5.34_629.1418m/z 629.1418 5.34 1099.8290 1043.1830 1007.1591 1012.9804 1044.5894 990.8398 5.34_829.2708m/z 829.2708 5.34 52256.3512 46136.1028 50365.1309 51480.6651 50228.4511 50611.4677 5.34_933.2315m/z 933.2315 5.34 1416.8506 1639.5190 1512.5202 1613.9563 1553.6945 1591.0822 5.35_257.0139m/z 257.0139 5.35 1228.9945 1171.6105 1190.1756 1206.2613 1157.5467 1188.6691 5.35_565.1649m/z 565.1649 5.35 2287.3619 2119.8282 2165.9525 2222.8553 2216.5367 2217.8418 5.35_641.1747m/z 641.1747 5.35 671.2322 630.2138 646.8623 646.6776 645.5724 630.9100 5.35_707.2237m/z 707.2237 5.35 678.1174 699.9530 637.4813 634.3060 650.6762 629.9368 5.35_854.3053n 835.2875 5.35 44027.3712 38820.4398 41511.8306 42347.7557 41519.3112 41122.8395 5.35_861.2816m/z 861.2816 5.35 1032.2246 850.5160 945.5177 1025.3126 955.2296 945.8318 5.35_870.2699n 851.2520 5.35 2307.1262 2275.1191 2258.5524 2343.2371 2248.8624 2196.8365 5.35_927.2419m/z 927.2419 5.35 2377.8508 2342.3144 2400.6114 2320.9847 2307.4050 2305.0014 5.35_942.2153m/z 942.2153 5.35 1928.6778 2094.6771 1991.3526 2022.2019 2003.7075 2077.8575 5.35_956.1942m/z 956.1942 5.35 3257.1187 3559.0355 3402.1176 3712.8426 3424.2681 3519.4302 5.36_179.0544m/z 179.0544 5.36 1381.3979 1155.4802 1294.7274 1231.4464 1247.3282 1203.6802 5.36_259.0272m/z 259.0272 5.36 10158.2709 10217.7119 10020.1002 10320.3379 10483.9835 10413.4464 5.36_262.0273m/z 262.0273 5.36 363.5173 353.5621 348.3417 351.9599 330.5069 329.1170 5.36_263.5492m/z 263.5492 5.36 2694.6616 2712.6831 2855.5465 3047.2165 3293.5876 3290.1370 5.36_301.0400m/z 301.0400 5.36 3005.1265 2958.7477 2955.2168 3053.0409 2997.6612 2949.9349 5.36_333.0654m/z 333.0654 5.36 1173.5485 1233.8649 1190.2185 1179.1272 1126.2226 1143.4047 5.36_383.0965m/z 383.0965 5.36 18324.2577 19605.3224 18596.2807 18829.2919 19170.9722 18880.9261 5.36_412.1497n 411.1258 5.36 13042.0776 13716.0354 13297.1238 13130.2243 13472.9973 13260.0219 5.36_647.2054m/z 647.2054 5.36 2697.2965 2999.5771 2775.8328 2774.9957 2912.6386 2855.3206 5.36_675.2363m/z 675.2363 5.36 16019.3624 19168.3219 17072.8065 17939.1665 17947.4322 17846.3448 5.36_890.2389m/z 890.2389 5.36 1947.8081 1676.2755 1819.7397 1793.5870 1792.1638 1764.9293 5.36_911.2004m/z 911.2004 5.36 2912.0415 3277.7691 3066.2933 3248.3670 3098.1037 3207.1299 5.36_913.2324m/z 913.2324 5.36 1901.1278 1702.9478 1817.2528 1884.8788 1815.8358 1804.6684 5.36_940.2190m/z 940.2190 5.36 1273.0049 1230.9593 1358.6788 1269.2929 1309.7353 1238.4705 5.36_949.1977m/z 949.1977 5.36 4315.5340 4862.9485 4367.0439 4516.8303 4612.3470 4560.2659 5.36_961.2924m/z 961.2924 5.36 2009.7568 2479.9705 2264.8764 2357.0750 2318.0723 2365.4836 5.36_977.2880m/z 977.2880 5.36 2577.2325 2821.2226 2725.5900 2832.6571 2762.7304 2745.1610 5.36_983.2995m/z 983.2995 5.36 2704.9731 2876.8972 2698.7829 2936.5568 2852.1595 2857.6198 5.36_992.2467m/z 992.2467 5.36 2045.2414 2421.0549 2108.5941 2376.9698 2253.4147 2184.7408 5.37_118.0499m/z 118.0499 5.37 470.2625 523.3363 506.4293 493.6821 501.8004 512.9964 C4H9NO3 L-Threonine Threonine 16857 MEDIUM 5.37_122.0361m/z 122.0361 5.37 194.2891 163.8416 174.3148 171.2910 168.1068 193.0519 5.37_123.0448m/z 123.0448 5.37 3242.7361 3233.2568 3183.8064 3251.0190 3205.7252 3231.3769 C7H8O2 4-Methylcatechol 4-Methylcatechol HMDB00873 MEDIUM 5.37_163.0751m/z 163.0751 5.37 200.0283 257.9059 239.5930 240.2344 226.5426 232.4360 5.37_203.0011m/z 203.0011 5.37 31601.3567 33207.0320 32029.3038 32900.4654 32736.9728 32523.9375 5.37_218.0162m/z 218.0162 5.37 227.3759 262.8724 231.9796 256.4347 248.7196 222.1382 5.37_285.0074m/z 285.0074 5.37 1391.1189 1392.8437 1340.9248 1382.7915 1276.3614 1297.1240 5.37_605.1712m/z 605.1712 5.37 2101.4349 2194.5005 2011.8464 2170.8425 2062.3576 2080.7967 5.37_611.1650m/z 611.1650 5.37 10335.1125 8325.4366 9322.1593 9344.7376 9321.6272 9209.1555 5.37_626.1305m/z 626.1305 5.37 5731.2134 5047.4555 5385.8451 5297.9325 5345.8468 5264.6830 5.37_667.1654m/z 667.1654 5.37 3052.9850 2732.0047 2842.7543 2892.0502 2819.6295 2789.4995 5.37_669.1575m/z 669.1575 5.37 8885.8658 8632.7456 8729.3798 8901.8211 8848.9214 8673.5445 5.37_697.2169m/z 697.2169 5.37 5858.6258 6110.0795 5904.5735 6147.6007 6162.8003 5987.1635 5.37_759.1861m/z 759.1861 5.37 802.4579 811.8255 780.6136 828.2158 775.2215 780.7903 5.37_795.2213m/z 795.2213 5.37 1124.1717 1306.7251 1131.9776 1147.7957 1253.0518 1217.6311 5.37_817.2017m/z 817.2017 5.37 1314.1357 1732.9103 1404.2252 1538.7066 1478.5073 1444.4408 5.37_824.2372m/z 824.2372 5.37 1304.1416 1514.4473 1328.2194 1340.7062 1451.8518 1446.4721 5.37_897.2469m/z 897.2469 5.37 4374.2250 3728.2845 4076.4532 4163.9592 4131.8061 4043.2841 5.37_903.2499m/z 903.2499 5.37 1495.6196 1423.4253 1391.0127 1464.2518 1450.3507 1420.6175 5.37_955.1968m/z 955.1968 5.37 1249.3038 1392.2723 1372.0465 1425.1437 1356.8411 1376.2808 5.37_971.2361m/z 971.2361 5.37 1444.0670 1558.4382 1417.3446 1588.1888 1485.6584 1456.3930 5.38_153.0184m/z 153.0184 5.38 1571.4520 1555.2969 1651.1264 1652.9028 1607.5105 1618.2009 C7H6O4 Protocatechuic acid Protocatechuic acid HMDB01856 99-50-3 MEDIUM 5.38_173.0473m/z 173.0473 5.38 751.3813 664.5269 701.8845 712.9714 733.9613 716.4117 5.38_240.0496m/z 240.0496 5.38 312.7435 333.1620 295.7637 344.7605 355.5625 314.9029 5.38_301.1368m/z 301.1368 5.38 383.6443 459.5437 359.4328 425.9591 407.0873 388.4557 5.38_408.0335m/z 408.0335 5.38 1540.2979 1380.3684 1446.2065 1461.0168 1414.9644 1393.5995 5.38_617.1833m/z 617.1833 5.38 6877.7174 6015.5918 6351.4743 6424.4592 6321.0812 6219.7555 5.39_137.0598m/z 137.0598 5.39 80.5669 106.3513 98.8871 88.2225 80.2145 92.8909 C8H10O2 Tyrosol HMDB04284 MEDIUM 5.39_171.0640m/z 171.0640 5.39 121.1845 129.2371 117.9776 107.5843 91.7624 102.2810 5.39_230.1018m/z 230.1018 5.39 1662.6788 2045.1889 1827.4602 1846.6056 1902.3325 1899.1970 5.39_250.0708m/z 250.0708 5.39 562.4165 550.1914 523.3571 548.1438 565.9346 554.9760 5.39_270.0074m/z 270.0074 5.39 750.2209 841.7518 759.0299 797.3507 772.5744 782.7291 5.39_307.0698m/z 307.0698 5.39 2516.1342 2036.2639 2260.0422 2347.2388 2160.9824 2188.0534 5.39_321.0623m/z 321.0623 5.39 2422.9172 1920.3194 2172.1593 2181.5442 2055.4711 2112.8614 5.39_331.0855m/z 331.0855 5.39 13443.5188 11040.1405 12267.9003 12204.2513 11941.9664 11762.9420 C20H14NO4+ Sanguinarine 17183 MEDIUM 5.39_345.0282m/z 345.0282 5.39 37.4588 58.9165 24.8036 45.9378 40.5185 82.3964 5.39_347.0571m/z 347.0571 5.39 3140.3655 2726.3459 2963.7406 3034.0350 2853.3615 2940.3498 5.39_362.0194m/z 362.0194 5.39 1434.5715 1131.6605 1285.2086 1215.0130 1217.5554 1209.5566 5.39_383.0460m/z 383.0460 5.39 1919.4566 2106.5393 1990.6917 1953.1707 2111.4248 2096.8015 5.39_492.0859m/z 492.0859 5.39 977.9300 983.8311 953.4795 964.6785 959.5407 962.1254 5.39_536.1395m/z 536.1395 5.39 989.6236 888.1198 949.0443 1022.1497 1009.5140 983.2574 5.40_279.0170m/z 279.0170 5.40 4896.2085 4822.8275 4911.4266 5003.4935 4752.8667 4782.3674 5.40_396.9690m/z 396.9690 5.40 625.7872 420.8298 533.4359 566.2591 488.7866 481.8638 5.40_559.2329m/z 559.2329 5.40 865.4416 837.0895 798.9882 856.8457 812.1604 781.1104 5.41_166.0474n 165.0195 5.41 211.2306 247.2866 232.6092 234.2645 229.3960 233.9040 5.41_273.1444m/z 273.1444 5.41 4056.7800 4568.2114 4145.1968 4334.8980 4356.3751 4333.0081 5.41_313.0440m/z 313.0440 5.41 1135.9394 1045.7582 1080.3620 1113.3164 1016.2662 1044.2864 5.41_360.9933m/z 360.9933 5.41 279.7827 162.2174 217.1327 222.7546 210.8867 211.7852 5.41_377.1420m/z 377.1420 5.41 2722.1800 2690.7973 2713.8938 2667.2551 2744.9909 2716.0636 5.41_398.9665m/z 398.9665 5.41 893.5355 686.8126 704.3997 735.1657 653.7442 726.1347 5.41_400.9644m/z 400.9644 5.41 827.7871 487.0093 647.7248 645.7551 596.6999 529.8273 5.41_516.2189m/z 516.2189 5.41 2269.7812 2605.1610 2405.8831 2428.2858 2435.5242 2379.1481 5.41_530.1146m/z 530.1146 5.41 2119.5651 2060.4482 2118.5106 2121.3124 2129.3551 2093.9867 5.41_635.2049m/z 635.2049 5.41 3590.1601 4629.2116 3995.0445 4123.6645 4238.2646 4167.1351 5.41_657.1834m/z 657.1834 5.41 1763.3369 1953.4504 1832.5745 1936.3282 1893.4437 1881.0253 5.41_663.1748m/z 663.1748 5.41 4477.4143 4950.4296 4653.8427 4765.2062 4902.1426 4918.3380 5.41_679.1598m/z 679.1598 5.41 3142.3335 2784.4313 2967.3111 2980.4987 2872.8877 2863.0230 5.41_685.1664m/z 685.1664 5.41 2876.0777 2939.7095 2751.3134 2931.5308 2857.6308 2866.1123 5.41_764.1671m/z 764.1671 5.41 428.5941 453.9953 413.9399 449.9253 418.9427 399.2462 5.41_821.1750m/z 821.1750 5.41 471.8887 472.9812 465.2979 480.5602 410.8492 494.3697 5.41_937.2140m/z 937.2140 5.41 1146.8518 1284.2391 1162.9953 1201.7535 1210.3472 1190.3690 5.41_959.2346m/z 959.2346 5.41 1290.1523 1282.0657 1394.2949 1437.2412 1349.0885 1346.3119 5.41_965.2421m/z 965.2421 5.41 1724.0413 1743.7697 1799.6268 1801.9438 1750.8945 1719.2762 5.42_135.0442m/z 135.0442 5.42 598.0060 572.9800 567.8078 587.1733 580.9880 558.5459 C8H8O2 Phenylacetic acid Phenylacetic acid 30745 MEDIUM 5.42_137.0240m/z 137.0240 5.42 258.0731 274.9656 278.1654 273.2559 278.8378 245.0842 C7H6O3 4-Hydroxybenzoic acid 4-Hydroxybenzoic acid HMDB00500 MEDIUM 5.42_167.0372m/z 167.0372 5.42 3109.4240 3301.9734 3139.3381 3293.0935 3167.1779 3257.8127 5.42_199.0950m/z 199.0950 5.42 440.4805 378.8008 459.5419 443.3108 450.7068 415.2794 5.42_237.0672m/z 237.0672 5.42 402.6476 410.6065 335.4651 405.5807 345.9329 291.0535 5.42_254.9948m/z 254.9948 5.42 883.4221 762.8845 827.1189 827.2379 824.8112 798.6679 5.42_284.0261m/z 284.0261 5.42 414.2140 369.3139 378.7972 383.9532 370.6254 373.5836 5.42_294.0694m/z 294.0694 5.42 539.3098 550.5643 511.2437 511.9259 477.4045 473.3922 5.42_317.0864m/z 317.0864 5.42 4718.7897 4418.5977 4493.0472 4558.1926 4604.0481 4514.0400 5.42_369.0858m/z 369.0858 5.42 4888.9211 4466.6817 4540.6030 4642.6510 4387.7546 4402.6949 5.42_371.0970m/z 371.0970 5.42 21516.6955 22450.6706 21827.3337 22147.9500 22377.7238 22439.9452 5.42_393.0684m/z 393.0684 5.42 8772.5155 7234.0420 8063.1606 8179.1964 7982.8523 7860.5782 5.42_399.0882m/z 399.0882 5.42 7143.3619 7373.0121 6975.4466 7055.9482 6936.6167 6842.8148 5.42_403.1841m/z 403.1841 5.42 9936.2884 10308.8026 10149.8142 10132.1512 10006.7915 10006.8756 5.42_673.1649m/z 673.1649 5.42 2672.9987 2732.4571 2633.0818 2720.9839 2741.7786 2724.7648 5.42_743.1888m/z 743.1888 5.42 1267.8924 1230.5060 1113.8470 1247.8790 1186.0585 1159.9488 5.42_765.1798m/z 765.1798 5.42 1468.2386 1515.4426 1423.0295 1562.7665 1474.6783 1477.4666 5.42_806.1773m/z 806.1773 5.42 1168.7922 1305.4935 1239.8548 1234.7699 1259.3992 1237.1551 5.43_133.0280m/z 133.0280 5.43 236.9790 248.2019 224.4048 245.8084 271.0595 248.6156 5.43_240.9805m/z 240.9805 5.43 2854.2460 2926.0088 2765.6026 2913.1074 2782.2089 2646.1666 5.43_253.0715m/z 253.0715 5.43 1251.3788 1194.6449 1194.9916 1247.4293 1173.4705 1209.0944 5.43_268.0773m/z 268.0773 5.43 1617.2932 1471.9095 1528.6421 1557.1221 1496.8202 1548.8855 5.43_275.0220m/z 275.0220 5.43 9112.8128 11232.6917 9668.8632 10208.7494 10021.2004 10014.5325 5.43_297.0048m/z 297.0048 5.43 2447.6455 2128.2868 2285.9670 2341.3673 2244.0750 2273.3869 5.43_309.1178m/z 309.1178 5.43 4740.1742 4800.5020 4749.9926 4892.3397 4830.9049 4810.6250 5.43_333.0274m/z 333.0274 5.43 3695.8624 3819.5210 3751.8627 3899.3350 3778.4229 3848.5949 5.44_136.9832m/z 136.9832 5.44 162.4344 77.1635 122.6701 102.7623 108.1267 111.7225 5.44_139.0392m/z 139.0392 5.44 168.1612 159.2401 168.6763 185.7331 157.7117 171.1828 C7H10O4 Succinylacetone Succinylacetone MEDIUM 5.44_145.9298m/z 145.9298 5.44 304.9647 156.0681 239.5318 214.8827 207.6045 210.4657 5.44_146.9602m/z 146.9602 5.44 1036.0039 506.1574 785.9252 740.1010 703.3883 679.2608 5.44_184.9496m/z 184.9496 5.44 454.4671 182.7510 300.2393 271.8075 269.3026 270.8588 5.45_159.0498m/z 159.0498 5.45 83.4237 84.7542 84.0240 85.1914 91.2257 73.7091 5.45_191.0702m/z 191.0702 5.45 746.2128 644.3822 661.1359 695.8457 608.7291 628.4505 C11H12O3 Myristicin MEDIUM 5.45_216.0902n 215.0900 5.45 1170.9703 962.0035 1065.9393 1058.9021 1001.9735 1043.1299 5.45_216.1217m/z 216.1217 5.45 285.1321 248.1897 304.0005 292.1097 251.1001 261.9277 5.45_217.1056m/z 217.1056 5.45 695.7154 506.4061 637.2035 675.4992 705.2500 637.7060 5.45_257.0112m/z 257.0112 5.45 849.9358 713.2788 767.8343 799.6209 731.6529 735.2634 5.45_259.1185m/z 259.1185 5.45 430.9029 427.7384 476.8383 501.4833 463.4225 496.9687 5.45_271.0275m/z 271.0275 5.45 13878.0570 12141.4736 13673.8309 13767.1044 12996.3414 13292.5355 5.45_326.0862m/z 326.0862 5.45 3113.9143 2815.5649 2978.2780 3084.4290 3030.9790 2996.3156 5.45_341.0868m/z 341.0868 5.45 9275.9157 8435.2532 9222.7919 9284.3527 9219.5215 9235.1134 5.45_357.0965m/z 357.0965 5.45 1092.8606 861.3496 999.1950 992.0713 1002.8921 974.5409 5.45_435.0904m/z 435.0904 5.45 1428.7168 1278.8334 1362.3937 1328.6354 1318.7805 1279.8901 5.45_814.8415m/z 814.8415 5.45 756.6128 642.6844 713.4461 713.7535 674.7783 725.0074 5.45_815.3423m/z 815.3423 5.45 547.0812 450.9551 479.2800 539.1999 522.4739 518.4873 5.46_119.0523m/z 119.0523 5.46 570.4573 437.3946 543.9455 531.6118 497.1790 488.3445 5.46_153.0554m/z 153.0554 5.46 57.6698 37.4625 35.4820 48.5490 65.0343 61.6170 5.46_168.8356m/z 168.8356 5.46 221.2457 115.0879 169.6363 166.6072 165.5442 151.9218 5.46_184.0618m/z 184.0618 5.46 167.3142 121.2380 116.6053 154.2782 159.4527 151.2932 5.46_201.0727m/z 201.0727 5.46 558.0138 460.8467 495.4842 522.4991 519.1707 545.9625 5.46_228.0864m/z 228.0864 5.46 787.9909 598.0369 757.4263 746.4128 745.0127 729.7640 5.46_233.0114m/z 233.0114 5.46 697.6991 475.0970 585.7741 598.7928 558.6214 526.6708 5.46_234.9759m/z 234.9759 5.46 926.7185 599.6168 777.1437 759.9681 767.4532 711.3703 5.46_248.0951m/z 248.0951 5.46 2014.5836 1260.0580 1807.5859 1773.8497 1714.5806 1706.1248 5.46_282.0134m/z 282.0134 5.46 454.4857 245.8676 370.3725 377.7884 332.2307 322.1029 5.46_295.1388m/z 295.1388 5.46 3739.5047 2900.7653 3547.1418 3533.4288 3470.3376 3495.9168 5.46_303.1427m/z 303.1427 5.46 371.0881 264.7703 382.4834 421.6601 401.1845 417.4454 5.46_347.1005m/z 347.1005 5.46 854.9631 512.7292 799.7506 788.8321 779.7170 793.3572 5.46_395.1522m/z 395.1522 5.46 842.8425 688.6987 804.2983 839.3668 769.0779 786.5938 5.46_402.1029m/z 402.1029 5.46 2966.2767 2326.3501 2925.4080 2833.6049 2724.4450 2758.5999 5.46_417.1502m/z 417.1502 5.46 6023.3710 5958.8491 5889.0883 5962.8416 6004.0716 5844.5990 5.46_422.1020m/z 422.1020 5.46 1736.9311 1600.7175 1615.5992 1606.0360 1604.8820 1526.5136 5.46_427.1073m/z 427.1073 5.46 1580.7374 1331.2496 1469.5062 1466.2451 1417.7797 1421.4746 C22H22O10 Glycitin HMDB02219 HIGH 5.46_437.1127m/z 437.1127 5.46 1951.4276 1693.3513 1844.7274 1890.9175 1799.3492 1788.9952 5.47_162.0554m/z 162.0554 5.47 749.4414 458.5510 646.5597 622.8046 564.0565 572.7843 5.47_220.0608m/z 220.0608 5.47 1532.7462 870.0055 1277.6487 1220.8554 1127.5801 1114.1832 5.47_221.5167m/z 221.5167 5.47 82.9639 75.3869 73.5157 96.9619 83.9154 68.6275 5.47_227.0560m/z 227.0560 5.47 786.6655 541.5888 634.5584 658.5908 604.6541 594.7592 5.47_250.9654m/z 250.9654 5.47 174.5617 127.8702 170.7653 159.4417 125.1811 154.6182 5.47_314.1053m/z 314.1053 5.47 2045.0439 899.4739 1576.8445 1347.0410 1171.3459 1259.7929 5.47_369.0275m/z 369.0275 5.47 2276.4151 1535.0722 1945.1109 1966.6844 1772.1935 1761.5017 5.47_458.0812m/z 458.0812 5.47 310.0554 304.2095 315.0620 309.7528 307.2429 285.3470 5.48_217.0207m/z 217.0207 5.48 196.4876 162.3451 181.0566 167.5898 123.6517 151.8935 5.48_423.0132m/z 423.0132 5.48 901.4238 622.2781 823.7363 800.8484 861.3494 860.1252 5.48_473.0995m/z 473.0995 5.48 815.5891 923.8248 874.7466 959.6069 909.9283 940.2540 5.49_502.1187m/z 502.1187 5.49 1223.9135 1589.9084 1381.5377 1443.7590 1473.3274 1420.2680 5.49_559.1113m/z 559.1113 5.49 1984.1184 2063.8269 1979.6581 2025.9280 1941.7142 1935.2638 5.49_563.1406m/z 563.1406 5.49 885.3275 1204.3459 998.2012 1048.6943 1080.3183 1085.8562 5.49_712.1418m/z 712.1418 5.49 771.1514 792.8131 700.0412 777.8937 710.5899 730.8892 5.50_187.3471m/z 187.3471 5.50 6139.4521 5529.6609 7059.5937 7110.5890 6968.2027 7457.3117 5.50_375.0201m/z 375.0201 5.50 394.0114 447.0194 381.9177 344.9202 408.0480 364.1643 5.50_585.0036m/z 585.0036 5.50 3347.6298 3135.2667 3291.4052 3224.5811 3304.5367 3321.0397 5.50_628.9450m/z 628.9450 5.50 1459.8535 1235.8306 1354.3977 1308.7385 1395.2196 1285.6120 5.50_647.9734m/z 647.9734 5.50 1910.1752 1624.2587 1725.8109 1798.5624 1741.1142 1709.6373 5.50_775.0097m/z 775.0097 5.50 1423.0738 1362.5859 1339.5138 1434.7973 1397.3505 1386.9384 5.50_780.2421m/z 780.2421 5.50 1645.3244 2461.8620 1934.7269 2099.8230 2099.1160 2095.1140 5.50_810.9772m/z 810.9772 5.50 12620.7919 11923.2505 12551.2872 12831.5517 12555.3254 12728.4957 5.50_836.0118n 816.9940 5.50 9626.5879 9244.8521 9407.6407 9807.4204 9518.9097 9653.9644 5.50_990.2363m/z 990.2363 5.50 308.5426 413.4643 308.1290 376.7015 354.1091 373.3200 5.51_107.0497m/z 107.0497 5.51 126094.5296 125812.7544 124403.4866 127140.2804 125071.9241 126468.8909 C7H8O o-Cresol 28054 MEDIUM 5.51_107.1349m/z 107.1349 5.51 2416.9441 2428.3336 2107.9987 1959.3410 1943.3354 2318.4788 5.51_163.0402m/z 163.0402 5.51 1125.0323 1084.9010 1071.9266 1088.3937 1064.9183 1068.0445 5.51_187.0119m/z 187.0119 5.51 1565349.5097 1511692.9496 1557310.8207 1576466.3108 1580198.7574 1592948.7799 5.51_187.1202m/z 187.1202 5.51 108012.2869 106046.7169 102049.3950 97345.0265 100279.9484 109951.1237 5.51_188.0499m/z 188.0499 5.51 1440.2028 1602.8077 1395.1600 1533.3491 1406.4788 1341.8930 5.51_242.9969m/z 242.9969 5.51 5646.4031 5378.7185 5430.0725 5496.2904 5356.1440 5401.9442 5.51_397.0024m/z 397.0024 5.51 108905.8669 100728.7615 104620.1389 106236.9014 104748.7675 105699.9590 5.51_600.9815m/z 600.9815 5.51 33993.4696 34664.6441 34359.0273 35567.3897 34740.2451 35183.3258 5.51_616.9538m/z 616.9538 5.51 6722.8949 6791.2705 6651.3967 6815.5249 6680.9413 6629.0335 5.51_626.0161n 606.9982 5.51 18751.0487 17377.2996 18092.4768 18371.7123 17854.7912 18006.6571 5.51_626.9461m/z 626.9461 5.51 1921.7680 1954.7902 1824.0490 1911.4044 1766.8192 1826.2126 5.51_79.9579m/z 79.9579 5.51 19575.3873 19494.5437 19253.4669 19585.5158 19243.7160 19329.9409 5.51_795.0034m/z 795.0034 5.51 1578.1461 1534.1099 1550.4919 1612.9232 1550.0961 1547.2706 5.51_80.9654m/z 80.9654 5.51 7023.4736 7030.2939 6951.8816 7056.3910 6949.8184 7036.8539 5.51_81.9539m/z 81.9539 5.51 874.2072 869.8910 865.7827 882.7566 838.9763 862.2617 5.51_826.9507m/z 826.9507 5.51 3181.5663 3110.6778 3186.9082 3274.7321 3100.0988 3157.8818 5.52_106.0417m/z 106.0417 5.52 162.1584 157.7575 159.8124 150.5653 148.3284 157.6298 5.52_107.0799m/z 107.0799 5.52 804.7038 767.7039 785.3696 703.7639 702.5944 572.2764 5.52_191.0064m/z 191.0064 5.52 1984.1056 1887.1227 1954.8575 2025.2756 1931.5621 1915.0704 5.52_412.9764m/z 412.9764 5.52 1557.3950 1384.7728 1530.1407 1425.6407 1444.6563 1468.7405 5.52_510.9427m/z 510.9427 5.52 1009.6303 937.7382 991.0853 988.7651 949.3321 910.4323 5.52_513.0925m/z 513.0925 5.52 1179.0887 998.3216 1033.9512 1015.0786 1014.5157 1002.7016 5.52_661.1147m/z 661.1147 5.52 994.9134 1020.3662 998.6311 1052.9435 987.9041 1004.2730 5.52_836.9470m/z 836.9470 5.52 1389.4980 1428.1867 1396.8904 1438.7831 1367.5371 1427.6530 5.53_243.0313m/z 243.0313 5.53 2196.7420 2219.6796 2169.8225 2161.4334 2134.6773 2228.0198 5.53_394.9835m/z 394.9835 5.53 511.2221 472.4031 456.4307 458.6408 435.1819 441.4933 5.53_713.1363m/z 713.1363 5.53 1160.0951 1293.2704 1217.5050 1247.4721 1166.9298 1165.5898 5.53_82.9615m/z 82.9615 5.53 328.1181 321.2273 311.7826 318.5536 319.3657 305.1742 5.53_878.2338m/z 878.2338 5.53 1572.7295 2003.7649 1727.1774 1801.4635 1918.0512 1870.1063 5.54_187.1564m/z 187.1564 5.54 24105.9031 28767.7278 18214.2013 14316.1297 15169.2631 16119.4129 5.54_299.0726m/z 299.0726 5.54 1149.0844 1140.7563 1122.7285 1122.2024 1125.7845 1128.2537 5.54_397.1102m/z 397.1102 5.54 2071.2772 2248.1529 2072.2984 2067.5605 2084.0903 2060.7364 5.54_873.0569m/z 873.0569 5.54 2111.3813 2137.6852 2116.3502 2150.7243 2114.8353 2132.8908 5.54_959.1372m/z 959.1372 5.54 2007.7768 2362.8445 2216.0731 2348.4532 2218.0698 2264.1613 5.56_105.0342m/z 105.0342 5.56 94.7783 91.1581 98.0252 94.5773 103.6297 101.5752 C7H8O2 4-Methylcatechol 4-Methylcatechol HMDB00873 MEDIUM 5.56_179.8814m/z 179.8814 5.56 341.5576 277.5438 286.7746 321.1430 302.5461 299.5248 5.56_239.0526m/z 239.0526 5.56 513.4665 512.3550 531.7815 537.1292 491.5523 479.0096 5.56_284.9858m/z 284.9858 5.56 679.4872 559.7234 625.9861 607.4334 586.0830 553.2752 5.56_442.9966m/z 442.9966 5.56 1349.2903 1109.9956 1241.9494 1256.9525 1214.4533 1124.7629 5.56_458.9724m/z 458.9724 5.56 10194.6910 8228.0093 9221.1030 9124.3170 8794.5229 8932.2282 5.56_482.9422m/z 482.9422 5.56 711.2450 554.4608 608.9401 629.8069 542.1098 599.0088 5.56_484.9396m/z 484.9396 5.56 1049.2232 833.9938 973.6299 837.2128 993.1152 912.8034 5.56_668.9700m/z 668.9700 5.56 2500.4230 1836.7624 2180.2093 2115.0992 2074.2817 2027.0313 5.57_248.9816m/z 248.9816 5.57 943.1683 815.1659 816.0531 864.8956 809.4894 885.3807 C6H13MnO8 Manganese triacetate MEDIUM 5.57_301.1273m/z 301.1273 5.57 318.5543 322.3260 336.1915 332.5874 305.8352 327.4236 5.57_515.9518m/z 515.9518 5.57 1108.2799 814.4322 1001.3842 995.5164 910.0801 918.1246 5.57_775.1133m/z 775.1133 5.57 952.7947 902.1156 931.0474 988.2519 932.0593 972.4445 5.58_222.0397m/z 222.0397 5.58 1053.8797 1049.8775 1005.1545 1023.5921 1003.8507 1027.2617 5.58_263.0222m/z 263.0222 5.58 1624.3995 1788.5237 1706.2486 1703.2516 1717.2932 1694.3963 5.58_339.1069m/z 339.1069 5.58 1967.2931 2097.8324 1912.8185 1975.0519 1953.0603 2042.3998 5.58_339.9710m/z 339.9710 5.58 641.4200 387.8977 493.9947 510.7920 428.4326 513.9179 5.58_341.9689m/z 341.9689 5.58 634.4471 466.1849 519.4566 545.1628 483.4644 524.8393 5.58_472.9104m/z 472.9104 5.58 1374.3874 1001.5907 1187.6642 1143.8996 1089.9429 1051.2754 5.58_474.9286m/z 474.9286 5.58 2991.8333 2335.6974 2614.0068 2652.3487 2495.1442 2557.5799 5.58_476.9110m/z 476.9110 5.58 1792.0976 1362.1548 1567.7695 1543.1475 1445.9383 1460.8138 5.58_607.1123m/z 607.1123 5.58 521.0015 574.7236 600.5604 583.3933 512.1142 561.5909 5.58_612.7695m/z 612.7695 5.58 327.6951 139.7893 207.0983 226.0990 172.7644 167.8832 5.59_160.8414m/z 160.8414 5.59 233.8212 173.6444 218.5338 230.8566 211.2146 213.6628 5.59_162.8379m/z 162.8379 5.59 245.4386 153.5893 221.4753 215.9778 179.2251 218.9559 5.59_187.3898m/z 187.3898 5.59 7965.7909 6531.3952 7785.7670 7785.2338 7814.2864 7922.7499 5.59_419.9281m/z 419.9281 5.59 880.3196 544.4663 679.8729 723.1115 596.5795 634.3070 5.59_421.9256m/z 421.9256 5.59 602.9367 404.8251 509.2272 518.2905 434.4568 487.9529 5.59_526.9595m/z 526.9595 5.59 635.7498 417.1847 506.9272 508.7637 474.9504 441.1106 5.59_563.1421m/z 563.1421 5.59 4889.4435 5508.3338 5118.9259 5238.8370 5149.3173 5154.8215 5.59_704.2005m/z 704.2005 5.59 3291.8512 3670.6740 3421.8763 3425.9050 3403.4225 3481.3802 5.59_789.1060m/z 789.1060 5.59 1422.7921 1435.2736 1408.3516 1475.8645 1406.7654 1378.7376 5.59_914.1768m/z 914.1768 5.59 1462.7659 1765.8462 1448.9914 1623.4603 1620.1093 1707.5891 5.59_977.1363m/z 977.1363 5.59 1129.5680 1470.2572 1372.7783 1408.9949 1392.1582 1424.9621 5.60_375.1286m/z 375.1286 5.60 14038.4433 15434.5855 14388.9497 14508.1043 14629.6705 14483.2525 C17H20N4O6 Riboflavin Riboflavin 17015 MEDIUM 5.60_585.1245m/z 585.1245 5.60 2302.3378 2626.3074 2337.5014 2391.6345 2401.1252 2305.4313 5.60_587.1255m/z 587.1255 5.60 2877.4791 2899.0456 2827.9694 2864.4178 2918.5311 2863.9763 5.60_684.2053m/z 684.2053 5.60 473.8061 595.8508 541.6081 545.4871 560.5322 540.5482 5.61_116.0839n 115.0759 5.61 254.9511 273.5328 251.5234 267.6821 297.2064 278.9557 C6H12O2 Caproic acid Caproic acid 30776 MEDIUM 5.61_159.0654m/z 159.0654 5.61 1458.8690 1474.6870 1390.9744 1396.8739 1416.3469 1348.0766 C7H12O4 3-Methyladipic acid 3-methyl-adipic acid HMDB00555 HIGH 5.61_168.8355m/z 168.8355 5.61 485.1988 305.6208 390.2717 360.1546 332.5865 341.4146 5.61_236.5215m/z 236.5215 5.61 351.7366 368.6426 368.5177 377.6764 382.3199 364.0196 5.61_246.9908m/z 246.9908 5.61 683.5064 655.2111 652.4370 657.1021 660.0637 641.3651 5.61_385.0305m/z 385.0305 5.61 1234.7103 1152.8981 1134.4688 1169.6547 1143.2298 1066.1305 5.61_712.1768m/z 712.1768 5.61 1309.7338 1769.2875 1515.9477 1574.0330 1591.2009 1568.2868 5.61_946.0862m/z 946.0862 5.61 1072.0806 1073.7767 997.4450 1087.9413 983.8791 1075.1136 5.61_966.0670m/z 966.0670 5.61 745.7264 820.2095 872.7225 791.0294 777.6313 824.8576 5.62_131.0348m/z 131.0348 5.62 192.8345 207.7226 201.1556 192.7653 200.2652 214.7835 C5H10O5 D-Xylose Xylose 53455 HIGH 5.62_307.1204m/z 307.1204 5.62 398.8048 501.1008 415.3390 496.0475 446.7842 466.0388 5.62_321.1174m/z 321.1174 5.62 4416.6964 4834.9610 4434.5883 4448.8067 4573.4124 4434.3631 5.62_359.1327m/z 359.1327 5.62 2345.9188 2488.2937 2280.6002 2330.3002 2293.2000 2272.8877 5.62_524.0853m/z 524.0853 5.62 1905.8643 1972.7387 1917.3611 1952.8413 1865.0710 1890.8736 5.62_527.0503m/z 527.0503 5.62 5084.7913 4859.3219 4805.7635 4911.2600 4804.1002 4718.7590 5.62_543.1321m/z 543.1321 5.62 1324.6399 1460.5327 1327.9628 1362.7795 1341.7004 1332.3055 5.62_546.0683m/z 546.0683 5.62 5966.1388 5981.3271 5922.2451 6013.7285 5951.0143 5890.8289 5.62_568.0494m/z 568.0494 5.62 902.9930 778.8556 874.0958 888.7434 816.0685 831.6648 5.62_673.1491m/z 673.1491 5.62 1711.1963 2198.7213 1896.5968 1926.3433 1982.9893 1993.5212 5.62_695.1318m/z 695.1318 5.62 941.1114 1119.5578 988.5181 1011.9076 1029.2022 1009.1836 5.62_731.1476m/z 731.1476 5.62 1172.8754 1298.9880 1270.2338 1290.7402 1241.1904 1265.0573 5.62_750.0790m/z 750.0790 5.62 2981.4534 3173.0130 3029.3863 3213.6223 3066.6704 3175.4251 5.62_756.0717m/z 756.0717 5.62 1490.5424 1503.1743 1442.1773 1509.0073 1474.7193 1446.5654 5.62_899.1260m/z 899.1260 5.62 975.0243 1145.9356 1045.8518 1065.3632 1015.8152 1054.0993 5.63_303.1406m/z 303.1406 5.63 543.0216 505.8427 430.1651 418.5006 388.5273 381.2921 5.63_316.9639m/z 316.9639 5.63 5812.6914 4130.4546 4979.8145 4811.1933 4580.5344 4632.0950 5.63_446.1665m/z 446.1665 5.63 5189.6083 5320.0327 5179.0061 5234.6484 5167.0972 5213.0184 5.63_905.1374m/z 905.1374 5.63 1721.1171 2065.5340 1964.2869 1965.0783 2036.8177 2108.0078 5.64_160.0396m/z 160.0396 5.64 937.0808 1063.7319 935.7882 948.0608 937.2693 925.7164 C9H9NO3 Hippuric acid Hippuric acid HMDB00714 MEDIUM 5.64_170.0817m/z 170.0817 5.64 218.6065 201.6657 208.1968 210.8445 186.4441 184.6152 5.64_252.0847m/z 252.0847 5.64 942.1637 958.1967 915.4266 907.6526 883.7496 905.1645 5.64_254.9925m/z 254.9925 5.64 1318.6586 1012.4739 1110.8369 1111.0916 1095.6279 1051.7017 5.64_259.0269m/z 259.0269 5.64 2801.4869 2754.2598 2637.8017 2662.5979 2665.9369 2647.9569 5.64_305.0692m/z 305.0692 5.64 1461.7946 1496.1332 1472.9444 1491.0573 1420.4422 1411.8429 5.64_336.0727m/z 336.0727 5.64 9806.2134 10364.9863 9930.4355 10013.9044 10105.8207 10038.0820 5.64_358.0541m/z 358.0541 5.64 2764.6429 2763.8189 2754.8678 2716.3850 2688.6795 2741.0756 5.64_420.0259m/z 420.0259 5.64 1186.8264 1087.2167 1054.9482 1094.3062 1056.9396 1016.8247 5.64_559.1110m/z 559.1110 5.64 5005.3345 5363.1319 5090.0652 5145.3273 5218.2122 5105.9184 5.64_562.0399m/z 562.0399 5.64 603.7146 601.4217 590.7479 566.3314 568.7024 579.7131 5.65_214.1070m/z 214.1070 5.65 155.1878 143.2046 152.2277 146.6299 145.6230 113.7863 5.65_268.0391m/z 268.0391 5.65 767.1971 717.1221 714.5176 738.2008 683.5998 714.3432 5.65_371.0978m/z 371.0978 5.65 5553.2279 5951.1429 5601.2230 5560.1117 5703.8055 5614.5947 5.65_390.0664m/z 390.0664 5.65 2484.2669 2200.7818 2271.8945 2299.8403 2239.5499 2301.6224 5.65_581.1000m/z 581.1000 5.65 1398.4093 1397.7044 1356.7259 1440.2230 1414.1348 1380.6338 5.66_136.0760m/z 136.0760 5.66 250.3561 265.4290 238.7836 270.2213 267.2396 261.7187 C8H13NO2 Retronecine Retronecine MEDIUM 5.66_172.0971m/z 172.0971 5.66 1121.8488 1189.1556 1118.6067 1191.3681 1137.4125 1096.5203 5.66_180.0660m/z 180.0660 5.66 3357.0870 3314.3757 3141.6696 3315.6632 3285.0401 3250.2135 C9H11NO3 L-Tyrosine Tyrosine 17895 MEDIUM 5.66_231.0311m/z 231.0311 5.66 501.1097 427.2745 448.6343 423.9156 408.7042 374.2522 5.66_269.0223m/z 269.0223 5.66 766.0752 721.6732 722.2165 710.2520 715.1248 710.7919 5.66_310.0285m/z 310.0285 5.66 778.7441 710.9888 761.4945 693.3170 677.6342 695.2118 5.66_349.0716m/z 349.0716 5.66 1010.8573 1061.2104 972.2883 976.1780 997.3421 965.5946 5.66_490.1251m/z 490.1251 5.66 2265.0001 2547.7926 2370.3906 2490.4433 2441.6158 2431.6620 5.66_531.1260n 512.1082 5.66 12366.4084 12455.9536 12171.4195 12197.9410 12095.9066 12150.7042 5.66_639.1863m/z 639.1863 5.66 1802.3156 2173.0424 1890.4699 2016.0924 2024.6945 2053.9312 5.66_661.1595m/z 661.1595 5.66 2473.3092 2761.5541 2551.9439 2624.9277 2610.0305 2593.6882 5.66_815.2211m/z 815.2211 5.66 480.5182 583.6377 542.9173 572.0338 588.9907 590.2106 5.67_127.0505m/z 127.0505 5.67 149.1584 134.6709 150.3895 150.5802 132.9054 148.5385 C5H10N2O3 L-Glutamine Glutamine 18050 HIGH 5.67_156.0441m/z 156.0441 5.67 150.3352 188.2667 151.3613 165.0973 178.9275 156.9294 C10H9NO2 Indoleacetic acid Indoleacetic acid HMDB00197 HIGH 5.67_183.0635m/z 183.0635 5.67 428.0988 499.6620 410.9781 475.5177 426.2644 484.3374 5.67_252.0296n 233.0117 5.67 1802.4058 1817.3471 1684.0923 1731.6601 1677.7874 1658.9951 5.67_258.1233m/z 258.1233 5.67 1376.8344 1460.7883 1393.2651 1368.5234 1374.9965 1375.7097 5.67_282.0792m/z 282.0792 5.67 2018.8036 2044.8870 1963.9098 1976.3558 2038.3974 2046.8155 5.67_287.0763m/z 287.0763 5.67 1162.0876 1104.2032 1059.1577 1053.4469 1054.4904 1010.1793 5.67_301.9883m/z 301.9883 5.67 248.3880 270.6956 266.8958 273.0618 295.3487 290.5693 5.67_303.1196n 302.1144 5.67 42057.2746 44691.4151 42802.2252 42838.2592 43825.9278 43776.2244 5.67_324.0947m/z 324.0947 5.67 1056.7589 993.0010 974.9381 972.1091 950.2687 937.0353 5.67_367.1023m/z 367.1023 5.67 4905.7234 5337.2696 5080.9914 4996.6898 5014.7933 5082.8913 5.67_605.2339m/z 605.2339 5.67 2381.2985 3187.7442 2603.4182 2789.6347 2820.9033 2814.0541 5.67_627.2128m/z 627.2128 5.67 1327.5459 1559.4745 1421.9979 1485.8317 1480.7193 1537.7766 5.67_74.0255m/z 74.0255 5.67 196.9918 195.2253 180.9897 199.0813 202.3539 206.4964 5.67_837.1884m/z 837.1884 5.67 1941.2963 2459.5954 2109.5729 2257.3285 2162.7178 2386.8103 5.67_982.1232m/z 982.1232 5.67 1960.6482 2298.2613 2090.6292 2283.1362 2329.8235 2453.4700 5.68_404.0426m/z 404.0426 5.68 953.5939 839.5642 919.2749 920.8009 889.9260 874.3551 5.68_519.1399m/z 519.1399 5.68 1823.4855 1865.7878 1817.1438 1805.4645 1796.6760 1825.9515 5.69_122.0602m/z 122.0602 5.69 279.4501 295.1359 290.6560 305.0664 300.5181 292.2355 C7H11NO2 Ethosuximide Ethosuximide HMDB14731 MEDIUM 5.69_132.0355m/z 132.0355 5.69 323.9873 334.8434 305.6405 311.2539 318.2330 307.4179 5.69_151.0600m/z 151.0600 5.69 766.1843 802.8135 705.4269 682.0055 644.7351 608.9672 5.69_157.0855m/z 157.0855 5.69 248.6180 286.4996 222.7922 277.1399 236.0803 299.5409 5.69_277.9995m/z 277.9995 5.69 263.4959 228.7879 238.5400 213.3528 206.1952 223.9791 5.69_303.0518m/z 303.0518 5.69 420.6036 446.5137 439.5483 433.2020 435.2477 413.6233 5.69_465.1011m/z 465.1011 5.69 1899.9634 1931.8497 1863.0682 1849.3472 1872.7260 1866.4676 5.70_230.1023m/z 230.1023 5.70 925.9935 1029.6931 967.9779 966.9123 941.7718 990.9466 5.70_425.1054m/z 425.1054 5.70 806.0794 779.1851 798.6422 759.8362 760.8962 755.5604 5.70_93.0348m/z 93.0348 5.70 226.5425 249.9734 227.2434 237.7093 261.2245 272.1320 C6H8O2 "(2E,4E)-2,4-Hexadienoic acid" 38358 MEDIUM 5.71_116.0839n 97.0661 5.71 1314.2825 1343.9102 1291.4401 1283.4821 1302.4929 1297.1074 5.71_137.0239m/z 137.0239 5.71 648.0202 672.8312 660.5093 667.8232 656.7862 689.4724 5.71_145.0285m/z 145.0285 5.71 333.8010 390.4628 339.2627 341.8283 327.4347 349.6526 5.71_202.0502m/z 202.0502 5.71 1366.9437 1477.9618 1359.4319 1415.5857 1386.1759 1411.6593 5.71_221.0434m/z 221.0434 5.71 589.8458 599.4484 555.0060 617.4606 582.4357 616.3070 5.71_246.0394m/z 246.0394 5.71 6316.8472 6739.1739 6375.4520 6537.8397 6562.8069 6545.8592 5.71_314.0379m/z 314.0379 5.71 896.9324 859.5849 840.0129 864.7562 832.6000 822.1173 5.71_343.0979m/z 343.0979 5.71 2235.5043 2295.4498 2219.2477 2159.7510 2154.8674 2231.9430 5.71_497.2356m/z 497.2356 5.71 312.5285 304.7744 299.4809 355.7456 364.3551 364.4254 5.72_144.1024m/z 144.1024 5.72 192.2812 185.4768 196.0528 197.0376 182.3312 207.6440 5.72_160.0726n 159.0654 5.72 7094.2092 7175.0535 7124.0959 7292.0008 7234.9854 7232.9403 C7H12O4 Pimelic acid Pimelic acid HMDB00857 MEDIUM 5.72_189.1074m/z 189.1074 5.72 1070.0962 1096.5765 1066.9707 1079.9524 1094.5438 1072.1044 5.72_205.0478m/z 205.0478 5.72 354.5036 442.8448 327.4473 410.9129 382.9120 349.3490 5.72_232.0568m/z 232.0568 5.72 444.7453 450.4530 399.4408 437.3590 409.1595 402.2329 5.72_257.1011m/z 257.1011 5.72 655.1281 594.2964 610.5054 611.3074 614.6467 627.0596 5.72_272.0366m/z 272.0366 5.72 370.3059 383.4224 388.3652 352.2340 403.4070 437.5592 5.72_348.1367m/z 348.1367 5.72 2070.7008 2098.9305 2038.0763 2029.9044 1999.6815 1976.7347 5.73_124.0393m/z 124.0393 5.73 216.3771 306.4404 237.0436 258.9278 238.2033 282.5628 C6H9NO3 Trimethadione 131804 MEDIUM 5.73_130.0863m/z 130.0863 5.73 255.6135 292.4277 259.0899 282.3214 291.1670 260.0953 C6H15NO3 Triethanolamine Triethanolamine 28621 MEDIUM 5.73_165.0548m/z 165.0548 5.73 1892.3398 2015.6775 1871.2557 1922.2428 1877.8518 1930.5471 C9H10O3 Tropic acid HIGH 5.73_181.0485m/z 181.0485 5.73 3753.6152 3723.3188 3658.8307 3722.3023 3653.8696 3767.8288 5.73_210.0757m/z 210.0757 5.73 1164.9923 1309.0621 1234.9306 1206.8985 1188.3886 1132.7050 5.73_377.1399m/z 377.1399 5.73 1567.4897 1571.5815 1525.2750 1541.5219 1553.3230 1600.4738 5.74_137.0602m/z 137.0602 5.74 677.6216 659.7311 629.3705 680.8417 626.9812 633.3572 C8H10O2 Tyrosol HMDB04284 MEDIUM 5.74_249.0357m/z 249.0357 5.74 1868.4592 1643.1461 1720.0962 1791.3032 1682.2855 1745.2280 5.74_259.9720m/z 259.9720 5.74 475.7834 506.7319 491.3029 466.2824 472.5374 453.3894 5.74_292.1284m/z 292.1284 5.74 633.5768 685.4428 640.5217 670.3568 662.8890 684.5694 5.74_312.0318n 293.0140 5.74 2631.6213 2412.3689 2468.7006 2392.8377 2395.5515 2389.5598 5.74_317.0252m/z 317.0252 5.74 3267.2962 3026.6557 3128.7605 3086.5252 3151.7499 3131.3377 5.74_371.9770m/z 371.9770 5.74 336.7070 247.0174 293.1797 294.3671 278.4342 252.3382 5.75_147.0324m/z 147.0324 5.75 221.9059 239.5003 267.1123 278.5871 272.0945 262.1133 5.75_162.0554m/z 162.0554 5.75 1040.1641 1060.4452 1016.5320 1029.5890 1019.6149 964.6086 5.75_169.0861m/z 169.0861 5.75 892.9164 894.5160 872.2555 885.5138 879.4985 939.4810 5.75_213.0753m/z 213.0753 5.75 1033.7820 1073.2192 978.4319 1032.2312 1063.1494 1023.1852 5.75_227.0460m/z 227.0460 5.75 893.1726 886.4303 825.6399 811.3625 794.3183 833.4078 5.75_242.0122m/z 242.0122 5.75 8229.7225 8413.3472 8254.1854 8365.2936 8185.4542 8472.1531 5.75_255.0875m/z 255.0875 5.75 657.5741 632.5414 669.0848 676.3753 672.0539 681.6238 5.75_287.0276m/z 287.0276 5.75 1491.7529 1503.4382 1474.4148 1492.8934 1455.4364 1444.2000 5.75_301.0393m/z 301.0393 5.75 2296.9945 2284.5811 2185.4163 2239.2706 2275.4941 2140.2077 5.75_407.1472m/z 407.1472 5.75 2164.8289 2299.6235 2204.0759 2182.0893 2217.3095 2262.4674 5.75_419.0306m/z 419.0306 5.75 884.7834 901.2775 898.4010 821.2405 886.8084 830.4363 5.76_234.9826m/z 234.9826 5.76 1272.0272 1097.8317 1142.9090 1139.8619 1108.1205 1120.5308 5.76_239.0131m/z 239.0131 5.76 561.6365 556.4999 596.5344 622.9116 577.7317 570.0629 5.76_298.0742m/z 298.0742 5.76 2693.4633 2936.8922 2763.3274 2752.4247 2766.0088 2760.6315 5.76_392.1079m/z 392.1079 5.76 937.4960 952.2641 963.2131 980.2235 990.2746 985.4827 5.76_415.0322m/z 415.0322 5.76 9131.3660 9396.5646 9167.3605 9137.4103 9044.0693 9253.6581 5.78_177.0547m/z 177.0547 5.78 4685.4779 4985.6903 4744.3657 4866.2719 4808.6351 4845.9095 5.78_215.0078m/z 215.0078 5.78 592.8664 538.3954 551.8461 565.6842 515.2586 530.3518 5.78_241.0084m/z 241.0084 5.78 471.8346 347.3800 416.3215 406.5059 377.1101 354.8267 5.78_257.0114m/z 257.0114 5.78 4233.1016 4405.9738 4237.6614 4323.3859 4237.8358 4400.8557 5.78_291.0041m/z 291.0041 5.78 1365.2715 1383.1249 1357.2481 1400.7440 1348.2281 1407.0521 5.78_304.0837m/z 304.0837 5.78 2798.4093 3050.9485 2852.6159 3006.4947 2928.0695 2935.7951 5.78_382.1816n 363.1638 5.78 6294.3405 6641.7452 6342.1778 6497.5957 6355.7541 6372.8189 5.78_435.1219m/z 435.1219 5.78 9302.4188 9498.1268 9194.4339 9150.8932 8845.4350 8984.0730 5.80_116.0350m/z 116.0350 5.80 845.0171 867.3385 816.7033 862.1167 856.3628 850.6472 5.80_127.0506m/z 127.0506 5.80 1071.2938 1131.1104 1072.7779 1075.5497 1079.8632 1111.8066 C5H10N2O3 L-Glutamine Glutamine 18050 HIGH 5.80_147.0526n 146.0640 5.80 1474.1883 1640.4712 1504.0844 1589.0190 1553.3331 1555.0920 5.80_206.0797m/z 206.0797 5.80 359.0860 442.4234 362.8927 416.5959 360.9649 393.9293 5.80_236.0595m/z 236.0595 5.80 2410.6391 2543.2474 2427.9623 2494.9569 2421.5226 2454.7760 5.80_252.1193n 251.0692 5.80 2403.5118 2503.4479 2418.8353 2490.8933 2443.5376 2457.8370 5.80_261.0870m/z 261.0870 5.80 21193.8868 21822.7799 21075.4179 21367.9397 21794.1721 21905.0909 C13H16N2O5 Aspartyl-Phenylalanine Asp-Phe HMDB28760 HIGH 5.80_283.0688m/z 283.0688 5.80 2782.7953 2599.9212 2634.7656 2670.6896 2608.3673 2633.1012 5.80_313.0883m/z 313.0883 5.80 1265.7113 1333.2425 1263.5194 1340.0167 1273.1527 1253.0220 5.80_326.0857m/z 326.0857 5.80 5513.7361 5865.9902 5562.8165 5713.3021 5753.3410 5779.7624 5.80_345.0545m/z 345.0545 5.80 3762.8480 3614.0114 3568.8802 3637.0965 3564.1018 3517.9561 5.80_536.1432m/z 536.1432 5.80 1191.2245 1246.8824 1187.6542 1168.8550 1179.9603 1204.7354 5.80_556.1253m/z 556.1253 5.80 1120.2526 1224.9478 1171.2817 1179.2765 1195.4550 1211.8588 5.80_587.1422m/z 587.1422 5.80 1451.1034 1536.4788 1477.5940 1565.6847 1537.9610 1534.1547 5.80_614.1926m/z 614.1926 5.80 1711.9741 1999.0333 1831.1039 1893.1958 1921.6816 1891.5102 5.80_768.4337m/z 768.4337 5.80 395.3783 474.8703 447.5276 413.8527 461.4931 482.8485 5.80_943.1466m/z 943.1466 5.80 2007.4700 2223.2570 2151.8686 2104.6857 2354.0096 2180.0023 5.81_141.0549m/z 141.0549 5.81 346.1944 306.2992 330.5943 338.9910 335.5775 336.6235 C7H12O4 Pimelic acid Pimelic acid HMDB00857 MEDIUM 5.81_171.0649m/z 171.0649 5.81 603.0209 660.5699 563.2982 624.5911 606.4422 606.6601 5.81_198.1359n 197.1282 5.81 233.0694 287.0933 253.7042 287.9871 295.4112 281.6433 C10H18N2O2 Slaframine MEDIUM 5.81_242.1249n 241.1182 5.81 58469.1088 63508.6580 59892.6399 61045.3978 62323.4217 62462.3374 5.81_272.1302m/z 272.1302 5.81 837.3272 819.1149 763.8475 825.8538 879.2391 802.4422 5.81_275.0581m/z 275.0581 5.81 1605.9332 1773.3677 1594.0671 1664.7634 1740.2026 1711.3548 5.81_296.0374m/z 296.0374 5.81 1680.0358 1586.5303 1608.1797 1621.4209 1573.4933 1584.0420 5.81_309.1050m/z 309.1050 5.81 2505.7949 2213.5978 2361.2302 2292.9374 2304.2319 2295.2954 5.81_359.0550n 340.0372 5.81 2223.0435 2133.0005 2180.7578 2246.4580 2171.8994 2111.3163 5.81_361.0471m/z 361.0471 5.81 1158.7281 1081.5665 1124.4338 1113.6422 1074.6426 1086.5752 5.81_376.9816m/z 376.9816 5.81 325.5267 368.7857 380.1308 374.0557 342.4839 373.6640 5.81_394.0027n 393.0493 5.81 13139.5330 14528.2800 13598.4248 13696.8214 14015.8680 14013.3650 5.81_406.0565m/z 406.0565 5.81 1329.3281 1348.2155 1298.8323 1351.3179 1306.7301 1308.3558 5.81_505.2257m/z 505.2257 5.81 2546.1991 2925.7391 2630.2150 2762.3640 2809.9576 2719.4140 5.81_544.2118n 543.1327 5.81 5934.5199 6599.2207 6152.1431 6244.6465 6295.1474 6303.6319 5.82_181.0861m/z 181.0861 5.82 818.9590 933.7467 775.4561 811.3041 823.7635 789.8847 5.82_191.0291m/z 191.0291 5.82 1043.2003 1009.0910 962.3560 1002.7640 972.6554 961.5838 5.82_199.0965m/z 199.0965 5.82 4043.5174 4120.9107 3987.4441 4121.2058 4057.0518 4126.3921 5.82_209.0815m/z 209.0815 5.82 766.0676 820.6211 784.9525 769.3302 732.3692 779.3404 5.82_261.0426m/z 261.0426 5.82 2213.7893 2543.8101 2195.2855 2260.1549 2244.7782 2300.5834 5.82_275.1031m/z 275.1031 5.82 1415.6546 1433.8237 1353.8915 1400.2995 1349.1746 1351.0614 5.82_379.1630m/z 379.1630 5.82 3977.1618 4206.2980 4004.0069 3892.8575 4001.8689 4087.2271 5.83_163.0411m/z 163.0411 5.83 1373.9360 1420.5446 1366.7478 1369.6442 1343.6809 1359.8628 5.84_136.0160m/z 136.0160 5.84 136.9694 138.6945 159.6537 146.7961 143.3563 132.5522 5.84_151.0393m/z 151.0393 5.84 5019.7967 5263.2338 4965.0033 5114.2986 5196.1845 5111.0370 C8H8O3 Ortho-Hydroxyphenylacetic acid Ortho-Hydroxyphenylacetic acid HMDB00669 HIGH 5.84_166.0391m/z 166.0391 5.84 402.8588 413.4729 377.7329 399.2117 421.8051 416.5693 5.84_185.0269m/z 185.0269 5.84 471.7239 506.3890 493.5456 486.9939 493.3660 469.9812 C12H4N4 Tetracyanoquinodimethane 52445 MEDIUM 5.84_205.0491m/z 205.0491 5.84 456.7912 550.2780 441.8018 544.9889 492.8959 545.5207 C11H12O5 Sinapic acid Sinapic acid HMDB32616 HIGH 5.84_207.0651m/z 207.0651 5.84 172.8156 219.3792 196.7694 184.6155 212.7278 212.1654 5.84_230.9964m/z 230.9964 5.84 11432.5238 11734.2799 11244.2021 11687.2651 11729.8986 11728.3337 5.84_357.1168m/z 357.1168 5.84 4838.7449 5110.4450 4831.6031 4924.4432 5004.9430 5029.6758 5.84_421.1647m/z 421.1647 5.84 1391.3093 1420.2044 1373.6868 1378.2133 1397.3834 1404.9551 5.85_143.0703m/z 143.0703 5.85 133.1022 118.4658 142.5006 147.3879 148.7625 138.1200 5.85_179.0702m/z 179.0702 5.85 990.1381 1074.4872 1033.8933 1067.5436 1051.5950 1060.7280 5.85_189.1123m/z 189.1123 5.85 995.0155 1033.3567 972.8054 1020.6166 1012.4684 988.8499 5.85_283.1277m/z 283.1277 5.85 365.0834 385.1184 370.1483 391.4290 393.1983 382.0708 5.85_341.1225m/z 341.1225 5.85 6266.4577 6661.4056 6232.8212 6456.2569 6591.6147 6460.7771 5.86_189.0551m/z 189.0551 5.86 306.9868 370.3131 337.0824 323.3864 327.8909 337.9474 5.86_355.1018m/z 355.1018 5.86 2399.0377 2535.0393 2401.2611 2482.7999 2493.7178 2469.6599 5.86_359.1333m/z 359.1333 5.86 6708.6465 7438.0256 6995.4930 7078.9992 7091.8038 7190.1738 5.86_427.1132m/z 427.1132 5.86 5462.4709 5537.9269 5339.7750 5489.6582 5359.4323 5372.7566 5.86_476.1886m/z 476.1886 5.86 1901.0257 2167.8294 1940.7062 2068.8671 2083.5251 2058.2511 5.86_557.2568m/z 557.2568 5.86 843.9052 949.2660 966.0244 967.2985 932.1364 1057.6274 5.87_399.1281m/z 399.1281 5.87 2125.2796 2303.8396 2174.5349 2242.1295 2298.5519 2278.4035 5.88_157.0496m/z 157.0496 5.88 335.7064 396.3420 352.1377 352.0186 381.5263 370.8409 C7H10O4 Succinylacetone Succinylacetone MEDIUM 5.88_201.1122m/z 201.1122 5.88 1606.7546 1717.7278 1618.1026 1635.6478 1674.1984 1681.4705 C10H18O4 Sebacic acid Sebacic acid 41865 MEDIUM 5.88_234.0792m/z 234.0792 5.88 2134.6687 2335.4390 2151.0766 2270.3512 2256.0681 2211.5671 5.88_257.1013m/z 257.1013 5.88 1348.8215 1343.7090 1295.2144 1326.7690 1326.1287 1317.5049 C12H20O7 Triethyl citrate MEDIUM 5.88_275.0221m/z 275.0221 5.88 6187.0300 6491.1447 6179.4661 6323.6519 6214.6885 6356.0422 5.89_113.0600m/z 113.0600 5.89 135.1789 171.6862 150.7941 161.2361 169.8266 169.0678 C6H12O3 Leucinic acid Leucinic acid HMDB00665 MEDIUM 5.89_245.0478m/z 245.0478 5.89 11570.0660 12465.6664 11596.4104 12052.8782 11858.9623 12316.0498 C13H10O5 Isopimpinellin Isopimpinellin 28853 MEDIUM 5.89_322.0357m/z 322.0357 5.89 929.0960 940.9160 903.7695 940.3387 913.3762 934.9003 5.90_228.0841m/z 228.0841 5.90 194.6313 192.3408 193.7967 180.0157 172.7515 197.4027 5.90_239.0883m/z 239.0883 5.90 1280.6028 1396.6973 1288.6601 1362.6094 1290.6314 1336.6669 5.90_254.0167m/z 254.0167 5.90 1061.4049 1055.1559 938.9355 1055.9743 1000.1609 1019.3532 5.90_287.0499m/z 287.0499 5.90 1051.3252 1127.2723 980.1622 1056.6477 990.8459 1059.5522 5.91_121.0290m/z 121.0290 5.91 916.7667 910.7407 890.9170 898.7607 895.9238 935.7095 5.91_165.0181m/z 165.0181 5.91 706.4780 752.6766 746.6463 683.2900 729.0230 709.4598 C8H6O4 Terephthalic acid Terephthalic acid HMDB02428 HIGH 5.91_382.1660m/z 382.1660 5.91 1769.9623 1878.8788 1873.3680 1834.6949 2291.2288 1565.6140 5.92_131.0376m/z 131.0376 5.92 463.5571 528.5563 473.7548 517.6276 538.6928 549.8901 5.92_141.0549m/z 141.0549 5.92 356.0413 360.2082 359.6590 371.2314 333.4024 352.5974 C7H12O4 Pimelic acid Pimelic acid HMDB00857 MEDIUM 5.92_182.0233m/z 182.0233 5.92 955.2763 1027.3932 985.5770 947.9832 943.2497 971.2462 5.92_243.0798m/z 243.0798 5.92 1319.0227 1251.9157 1290.4329 1279.5071 1266.9692 1271.7748 5.92_270.0410m/z 270.0410 5.92 1985.6732 1976.2352 1868.9531 1920.1443 1858.8436 1887.4993 5.92_295.0289m/z 295.0289 5.92 1013.3857 941.4804 937.2580 934.2645 867.0551 932.8024 5.92_73.0122m/z 73.0122 5.92 158.0865 174.2266 169.0782 173.6658 183.1205 188.2389 5.93_158.0805m/z 158.0805 5.93 236.6620 238.8253 224.9213 243.7346 251.3516 255.2894 5.93_168.0080m/z 168.0080 5.93 111.8389 133.3406 159.3465 159.2586 159.0594 128.3900 5.93_184.9495m/z 184.9495 5.93 2181.0045 1326.0027 1832.4800 1716.6852 1656.6703 1596.3776 5.93_197.1281m/z 197.1281 5.93 557.4524 584.4256 552.4640 548.4710 541.9530 588.6686 C10H18N2O2 Slaframine MEDIUM 5.93_202.0531m/z 202.0531 5.93 6365.5825 6739.6390 6448.8844 6516.8454 6509.4362 6550.8212 5.93_417.0316m/z 417.0316 5.93 85.9008 113.8277 100.2713 79.9090 141.9565 135.4053 5.93_421.1295m/z 421.1295 5.93 3615.9963 3727.0009 3622.2654 3524.2920 3561.4385 3611.5737 5.93_520.1327m/z 520.1327 5.93 1292.1970 1399.1218 1266.9837 1347.7368 1282.2819 1325.4663 5.94_283.0340m/z 283.0340 5.94 1250.9934 1348.7455 1202.4839 1262.0467 1217.0474 1224.2583 5.94_301.1268m/z 301.1268 5.94 818.5517 838.7511 808.9130 776.8306 817.5782 812.8227 5.94_383.0429m/z 383.0429 5.94 8102.3822 8915.1789 8336.3045 8279.9659 8344.9976 8476.7855 5.94_425.1597m/z 425.1597 5.94 1608.8984 1747.5028 1612.4194 1599.3231 1615.2478 1673.7262 5.95_119.0492m/z 119.0492 5.95 62.7143 88.1939 99.3303 99.3084 90.7753 104.1311 C8H10O2 Tyrosol HMDB04284 MEDIUM 5.95_208.0605m/z 208.0605 5.95 7919.0908 8326.7472 8004.0547 7984.8955 7865.9752 8079.5310 5.95_220.0603m/z 220.0603 5.95 4974.2162 5316.3355 5054.1119 5066.2658 5094.4178 5097.7454 5.95_338.0217m/z 338.0217 5.95 1344.2779 1319.4399 1273.1282 1249.6812 1141.1898 1153.6859 5.95_485.1520m/z 485.1520 5.95 1710.6443 1765.9484 1726.8477 1726.6052 1696.9511 1725.5476 5.96_133.0246m/z 133.0246 5.96 560.8201 570.6997 556.6818 573.2933 576.9464 554.9732 5.96_244.1535m/z 244.1535 5.96 611.8473 572.9295 585.3841 609.0583 576.6096 587.7036 5.96_321.0582m/z 321.0582 5.96 1077.8166 917.2028 968.5386 913.7778 960.5507 973.4273 5.96_391.0639m/z 391.0639 5.96 2334.6734 2266.0323 2263.2433 2250.9133 2190.0858 2242.3350 5.96_453.0394m/z 453.0394 5.96 1225.6441 1186.6756 1194.9984 1197.3963 1195.8696 1231.9883 5.96_600.0858m/z 600.0858 5.96 852.3021 1001.7120 911.6491 912.3798 889.9675 941.7232 5.96_604.1208m/z 604.1208 5.96 3489.6304 4018.1197 3744.6681 3814.1056 3775.4826 3903.0686 5.97_115.0757m/z 115.0757 5.97 228.9055 264.7795 228.1445 224.6666 241.4907 260.7857 C6H14O3 "Polypropylene glycol (m w 1,200-3,000)" 53262 MEDIUM 5.97_137.0602m/z 137.0602 5.97 707.9471 829.8215 761.9411 759.5828 756.2619 764.0414 5.97_159.0647m/z 159.0647 5.97 2025.1257 2120.4884 1976.5799 2002.1416 1990.6738 1971.9600 C7H12O4 Pimelic acid Pimelic acid HMDB00857 HIGH 5.97_191.0259m/z 191.0259 5.97 979.9395 996.9283 945.9815 941.0889 885.1644 877.1248 5.97_217.0171m/z 217.0171 5.97 20034.2786 22325.3799 20284.3380 20248.6360 19959.8132 20633.8705 5.97_371.0960m/z 371.0960 5.97 22382.1370 24453.4194 22490.1106 22416.3147 22326.8721 22538.6090 5.97_393.0772m/z 393.0772 5.97 2460.5895 2494.2069 2372.9309 2418.7204 2358.2678 2432.0672 5.97_613.0326m/z 613.0326 5.97 1886.2484 2483.0558 2082.7235 2133.4924 1916.9531 2190.4289 5.97_615.0287m/z 615.0287 5.97 1752.7976 2317.8978 1891.4803 1984.5443 1960.8125 2069.7614 5.97_617.0274m/z 617.0274 5.97 1404.3565 1689.9914 1461.2893 1486.6863 1515.0996 1556.7412 5.97_763.1477m/z 763.1477 5.97 914.5346 1061.1402 972.1275 953.5287 962.0350 992.1909 5.99_118.0295m/z 118.0295 5.99 71.8087 67.5717 87.1120 77.8115 53.3064 66.6453 5.99_165.0549m/z 165.0549 5.99 1929.7287 2065.5824 1916.3746 2007.2390 1926.2157 1969.8157 C9H10O3 Tropic acid HIGH 5.99_245.0115m/z 245.0115 5.99 5278.1613 5737.5872 5471.7042 5620.8369 5705.6273 6068.1612 5.99_257.0111m/z 257.0111 5.99 1433.3143 1631.5308 1485.0582 1432.2345 1415.3352 1449.1431 5.99_353.1442m/z 353.1442 5.99 8398.9430 8719.8454 8262.6335 8265.3161 8402.7238 8393.4011 5.99_397.0033m/z 397.0033 5.99 2710.7453 2441.3318 2560.9093 2455.0943 2355.3217 2339.5890 5.99_399.0003m/z 399.0003 5.99 879.4310 743.6839 789.9469 829.7285 687.5619 743.7720 5.99_401.1083m/z 401.1083 5.99 2832.7116 3174.5229 2953.0337 2907.6969 3006.1200 3002.2898 5.99_430.9828m/z 430.9828 5.99 3833.4301 3923.3399 3708.8196 3697.7935 3698.9313 3798.0658 5.99_432.9798m/z 432.9798 5.99 5098.6128 5066.6840 5010.4358 4898.9174 4777.4994 5003.1307 5.99_434.9776m/z 434.9776 5.99 2476.0786 2630.8930 2581.1658 2418.3546 2371.9728 2492.3973 5.99_443.0091m/z 443.0091 5.99 1600.4094 1435.9922 1514.6734 1433.7763 1406.5919 1401.9201 5.99_445.0062m/z 445.0062 5.99 561.0462 445.0403 454.2293 443.5954 434.1320 430.2078 5.99_458.0038m/z 458.0038 5.99 1559.5569 1546.9459 1584.2985 1579.6102 1632.3585 1553.8499 5.99_460.0009m/z 460.0009 5.99 1648.3628 1572.2394 1631.0982 1543.3962 1511.5988 1596.9922 5.99_583.0240m/z 583.0240 5.99 1489.1842 1679.8742 1554.7155 1599.5021 1540.0182 1610.6153 5.99_585.0208m/z 585.0208 5.99 1667.7702 1824.4391 1744.4868 1750.2704 1713.3888 1787.7002 5.99_587.0362m/z 587.0362 5.99 1355.4572 1488.4489 1317.8692 1380.1629 1321.9241 1436.2592 6.00_147.0339m/z 147.0339 6.00 475.1300 524.2358 501.3499 507.5725 512.8628 526.8520 6.00_157.0860m/z 157.0860 6.00 86.4332 82.9817 62.0902 86.6187 70.8134 92.4413 6.00_185.0269m/z 185.0269 6.00 576.9577 745.7296 620.0768 658.4432 693.6798 652.3379 C12H4N4 Tetracyanoquinodimethane 52445 MEDIUM 6.00_217.1060m/z 217.1060 6.00 512.5584 578.1884 517.2963 565.8542 512.1995 573.2955 6.00_290.0991m/z 290.0991 6.00 1648.7016 1795.9770 1719.8084 1708.7731 1682.5211 1669.4219 6.00_358.0648m/z 358.0648 6.00 597.3979 625.5940 605.1962 612.3617 592.8894 576.9329 6.00_403.1936m/z 403.1936 6.00 3782.5862 4074.2614 3813.5436 3844.7427 4019.5810 3851.1352 6.00_425.2129m/z 425.2129 6.00 658.9621 704.7621 707.6849 772.3906 752.7145 797.1319 6.00_646.0897m/z 646.0897 6.00 1209.5037 1415.1290 1324.3420 1318.1258 1384.3505 1384.1319 6.00_648.0878m/z 648.0878 6.00 1114.3531 1270.9191 1218.0078 1262.8401 1331.8623 1359.4496 6.00_720.1715m/z 720.1715 6.00 1182.9395 1354.9727 1267.8074 1318.2214 1299.9834 1250.6449 6.00_742.1615m/z 742.1615 6.00 1384.9728 1652.8543 1504.3607 1495.6728 1536.5889 1593.1888 6.00_746.1075m/z 746.1075 6.00 1566.7635 2086.3197 1812.2124 1897.3722 1970.0218 2006.0001 6.00_748.1039m/z 748.1039 6.00 1831.0784 2331.2220 2146.0159 2079.1667 2254.1210 2311.3891 6.01_103.0031m/z 103.0031 6.01 176.0574 194.3225 178.2205 185.4410 208.8007 207.2794 6.01_117.0192m/z 117.0192 6.01 54.7446 71.0514 58.1121 59.7452 65.5869 66.0066 C4H6O4 Methylmalonic acid Methylmalonic acid 30860 HIGH 6.01_131.0347m/z 131.0347 6.01 877.4512 937.0466 888.1222 918.8665 925.4595 902.6981 6.01_143.0702m/z 143.0702 6.01 170.2820 195.3208 159.7573 197.0654 204.9401 194.1168 6.01_157.0513m/z 157.0513 6.01 195.0865 199.5790 198.5830 172.3751 175.8543 189.7836 6.01_163.0605m/z 163.0605 6.01 1228.0990 1232.9612 1193.4330 1203.3072 1247.9743 1289.2259 6.01_174.0547m/z 174.0547 6.01 1614.3800 1775.0263 1686.5083 1694.3882 1775.9147 1761.3252 C10H11NO3 2-Methylhippuric acid 2-Methylhippuric acid HMDB11723 HIGH 6.01_177.0546m/z 177.0546 6.01 1722.4603 1780.3459 1720.4079 1693.8730 1662.9155 1747.9533 6.01_179.0334m/z 179.0334 6.01 643.1014 695.4645 681.8077 665.4770 702.3346 717.8253 C9H8O4 Monomethyl phthalate HMDB02130 4376-18-5 HIGH 6.01_206.0809m/z 206.0809 6.01 2890.2448 2989.7110 3022.5938 2988.6223 3071.7124 3099.4278 C11H13NO3 N-Acetyl-L-phenylalanine N-Acetylphenylalanine HMDB00512 HIGH 6.01_210.0756m/z 210.0756 6.01 2199.4284 2412.5905 2278.6381 2257.7627 2318.1347 2359.1975 6.01_225.1210m/z 225.1210 6.01 118.5483 123.1204 101.5447 118.6879 119.4281 113.1425 6.01_250.0710m/z 250.0710 6.01 18691.2362 19746.8182 19631.2582 19623.7650 20596.0093 20516.3236 6.01_251.0119m/z 251.0119 6.01 1598.1539 1868.2473 1880.0400 1749.2095 1744.5349 1844.1444 6.01_251.5131m/z 251.5131 6.01 53.6095 128.0652 81.2620 82.4914 102.0787 78.3976 6.01_279.0962m/z 279.0962 6.01 9834.4127 10275.6067 10019.4701 10194.1047 10342.2520 10303.7446 C13H16N2O5 Aspartyl-Phenylalanine Asp-Phe HMDB28760 HIGH 6.01_287.0228m/z 287.0228 6.01 1520.2315 1775.6456 1612.8698 1574.2825 1642.8951 1626.1397 6.01_288.1307n 269.1129 6.01 11200.8090 12716.3187 11677.1299 11896.5051 12445.5707 12321.9997 6.01_299.0757m/z 299.0757 6.01 6942.8285 7602.8858 7079.7072 7176.3750 7332.4391 7330.3324 6.01_303.1411m/z 303.1411 6.01 1489.2242 1620.1427 1479.8468 1536.3914 1609.2062 1610.1869 6.01_309.1050m/z 309.1050 6.01 1586.1916 1588.5358 1623.0989 1605.2315 1600.7123 1611.8931 6.01_313.1371m/z 313.1371 6.01 805.3488 834.1619 795.7122 823.3895 840.6051 841.9667 6.01_318.0581m/z 318.0581 6.01 2876.2880 2670.7644 2839.4568 2694.0414 2762.1942 2831.3914 6.01_334.0275m/z 334.0275 6.01 1060.5496 1006.2035 1038.6816 972.4786 1039.8302 1013.9057 6.01_339.1647m/z 339.1647 6.01 6968.8298 7231.0226 6962.2423 7140.2740 7410.5548 7177.1812 6.01_350.0875m/z 350.0875 6.01 94797.4445 105640.3295 100313.2358 101379.9217 105078.0322 104438.2496 6.01_372.0698m/z 372.0698 6.01 6304.0767 5652.3649 6312.7348 6249.3547 6581.1460 6565.9853 6.01_380.0296m/z 380.0296 6.01 1224.7511 1049.0137 1118.6977 1132.1017 1113.2976 1121.7952 6.01_399.1614m/z 399.1614 6.01 4802.8211 5394.7215 5068.2289 5169.6011 5428.3712 5297.7495 6.01_408.0512m/z 408.0512 6.01 1016.8652 946.0962 982.9281 940.6350 928.7283 988.9712 6.01_418.0738m/z 418.0738 6.01 3561.6773 3268.2688 3477.3320 3352.2447 3359.5078 3393.4578 6.01_480.0523m/z 480.0523 6.01 8367.4382 7993.3924 8231.0789 8123.4834 8083.9949 8270.7292 6.01_493.0005m/z 493.0005 6.01 868.3772 829.9141 891.5328 833.5231 835.3232 830.2881 6.01_601.1614m/z 601.1614 6.01 3901.5823 4698.8296 4371.7153 4368.5788 4730.7782 4752.4316 6.01_623.1432m/z 623.1432 6.01 4339.9363 4743.7249 4650.9254 4668.4517 4906.3105 4890.6671 6.01_631.1850n 612.1671 6.01 3301.3930 3697.3752 3463.5547 3440.6381 3655.3298 3742.5643 6.01_639.1252n 620.1074 6.01 2953.8926 3588.1320 3106.4667 3217.3090 3318.8744 3336.8132 6.01_652.1696m/z 652.1696 6.01 1004.4836 1141.9501 1122.0469 1146.5031 1194.6611 1156.0526 6.01_660.1872m/z 660.1872 6.01 2587.5284 3066.3661 2749.8369 2772.8868 2857.2054 2973.7159 6.01_685.1211m/z 685.1211 6.01 1274.6725 1461.9748 1441.5871 1374.1519 1503.0596 1443.3640 6.01_691.1356m/z 691.1356 6.01 1111.4514 1199.5592 1153.4507 1167.5362 1156.2342 1156.9941 6.01_701.1814m/z 701.1814 6.01 11662.8471 16459.7700 13829.5162 14505.0238 15726.8503 15611.8116 6.01_710.2097m/z 710.2097 6.01 586.4713 695.9893 614.3923 608.7329 663.0225 633.8974 6.01_712.2366m/z 712.2366 6.01 934.1021 1060.1839 956.8693 984.0319 1124.5342 1076.0457 6.01_723.1635m/z 723.1635 6.01 9352.8596 11248.3699 10614.8011 10909.4799 11610.6523 11732.6992 6.01_739.1686m/z 739.1686 6.01 3594.0318 4641.5653 4213.3280 4192.7833 4398.3221 4490.9227 6.01_752.2491m/z 752.2491 6.01 614.0401 864.0994 789.2753 785.1909 909.8503 818.7911 6.01_754.1012m/z 754.1012 6.01 1751.9884 1949.7445 1938.6904 1884.3324 1987.0985 2033.7096 6.01_785.1378m/z 785.1378 6.01 1285.6111 1454.8525 1355.8058 1400.7044 1459.6276 1460.4606 6.01_791.1488m/z 791.1488 6.01 1245.1368 1398.3110 1362.0558 1341.4454 1370.3044 1414.4877 6.01_853.1545m/z 853.1545 6.01 2799.4614 4107.9441 3311.4344 3507.9392 3547.5678 3765.8907 6.01_890.1782m/z 890.1782 6.01 721.9283 843.4661 743.9133 772.8669 874.5119 842.2885 6.01_896.1774m/z 896.1774 6.01 925.2145 1234.3206 1061.9237 1194.4297 1182.8787 1176.2045 6.01_964.1750m/z 964.1750 6.01 300.7855 409.0078 390.1397 359.1418 456.4285 457.5863 6.01_990.2012m/z 990.2012 6.01 788.8920 1053.2171 971.6306 985.0810 1020.0193 960.1310 6.01_996.2203m/z 996.2203 6.01 969.0258 1192.0947 1146.5267 1199.2600 1233.9870 1219.1232 6.02_167.0662m/z 167.0662 6.02 395.3492 382.6732 383.3197 367.2616 385.3147 397.7921 6.02_247.0267m/z 247.0267 6.02 4292.1559 4841.6654 4419.8491 4417.6685 4566.6429 4654.6355 6.02_338.0867m/z 338.0867 6.02 2543.6111 2724.2981 2671.0491 2544.6240 2683.0726 2700.5141 6.02_401.1766m/z 401.1766 6.02 8924.5165 10155.1656 9365.2639 9391.3077 9686.6297 9749.1770 6.02_434.0389m/z 434.0389 6.02 1686.9618 1524.8879 1626.9699 1724.8832 1797.4993 1756.4366 6.02_85.0299m/z 85.0299 6.02 194.1456 203.2504 177.9198 166.2518 197.5725 190.1541 C4H8O3 3-Hydroxybutyric acid beta-hydroxybutyric acid HMDB00357 MEDIUM 6.02_954.1827m/z 954.1827 6.02 392.3093 608.3670 402.8817 459.2707 501.3905 490.1955 6.04_170.0809m/z 170.0809 6.04 265.5290 260.6231 266.9700 262.5601 257.5723 266.1590 6.04_273.0064m/z 273.0064 6.04 16003.1154 17234.5255 16795.4695 16491.5468 16889.6749 17173.1377 6.04_341.1226m/z 341.1226 6.04 2163.3517 2375.1580 2207.8785 2233.3247 2193.9474 2211.2877 6.04_502.2052m/z 502.2052 6.04 1228.4674 1428.2940 1343.9710 1304.6560 1372.7224 1350.0775 6.05_161.0592m/z 161.0592 6.05 647.8317 703.5164 709.4355 710.9432 794.8169 763.9868 6.05_229.1063m/z 229.1063 6.05 779.6176 741.1806 776.2721 720.1787 715.4872 759.1919 6.05_235.0321m/z 235.0321 6.05 1975.0126 2038.4333 2013.1979 1933.3409 1924.7283 1948.8500 6.05_241.0163m/z 241.0163 6.05 1976.3084 2108.8124 1966.8082 1903.6997 1975.9953 1991.6823 6.05_254.0984m/z 254.0984 6.05 504.9972 610.9762 452.9005 510.5090 501.1439 507.8173 6.05_415.0337m/z 415.0337 6.05 4614.5597 4931.1587 4823.7422 4748.3273 4927.0060 4842.1851 6.05_560.1046m/z 560.1046 6.05 1777.5706 1929.7080 1816.8531 1812.7388 1768.2235 1858.4247 6.06_128.0829n 127.0756 6.06 794.8626 851.6591 800.2007 853.2761 835.8382 845.7639 C7H12O2 Dihydro-5-propyl-2(3H)-furanone MEDIUM 6.06_168.8354m/z 168.8354 6.06 728.3710 510.3190 585.6055 570.9908 562.3540 586.1888 6.06_171.0653m/z 171.0653 6.06 3659.0136 3969.3277 3755.4465 3721.7022 3775.1745 3815.7756 6.06_248.0948m/z 248.0948 6.06 987.3831 990.6984 955.5216 993.6020 1040.5011 970.1261 6.06_255.0175m/z 255.0175 6.06 1633.6058 1512.7777 1597.3050 1483.6665 1438.8114 1531.1805 6.06_294.1003m/z 294.1003 6.06 3874.0168 4424.1990 3973.0048 4020.0944 4047.5692 4096.5522 6.06_341.0330m/z 341.0330 6.06 483.3350 531.5834 513.8985 536.8779 529.5361 550.4300 6.08_124.0373m/z 124.0373 6.08 65.2393 110.9412 102.2517 105.0514 82.0910 95.4767 6.08_261.0171m/z 261.0171 6.08 1776.1627 1651.2971 1691.5929 1657.1995 1662.2091 1719.2378 6.08_397.1060m/z 397.1060 6.08 6853.7895 7758.4629 7389.9147 7456.9718 7812.2718 7763.4529 6.08_485.0836m/z 485.0836 6.08 2741.1862 2603.0050 2676.5499 2666.6043 2701.0084 2663.3897 6.09_198.0835m/z 198.0835 6.09 67.1133 78.8953 81.2153 89.0885 78.7940 95.4122 6.09_215.0912m/z 215.0912 6.09 7457.0919 6740.3276 7040.1584 7044.7401 6920.0802 6932.2977 6.09_291.9350m/z 291.9350 6.09 1078.6797 900.6650 966.9234 875.9976 874.7950 967.2191 6.09_293.9326m/z 293.9326 6.09 970.8235 756.5595 776.1214 706.4849 718.6504 769.7485 6.09_295.9305m/z 295.9305 6.09 663.9419 510.0388 542.1271 518.8321 517.7415 497.4752 6.10_118.0295m/z 118.0295 6.10 77.0652 90.0538 85.5762 87.9983 70.2077 62.8147 C7H7NO2 2-Aminobenzoic acid 2-Aminobenzoic acid 30754 MEDIUM 6.10_238.9429m/z 238.9429 6.10 200.0455 169.8864 183.4526 177.3747 159.7713 157.0200 6.10_255.9586m/z 255.9586 6.10 2481.9726 1968.0706 2241.2532 2129.4123 2091.5946 2075.4025 C8H10AsNO5 Acetarsol MEDIUM 6.10_257.9554m/z 257.9554 6.10 1261.6752 1036.3500 1136.2243 1099.8469 1030.1299 1050.8987 6.10_292.9616m/z 292.9616 6.10 390.6911 278.5261 399.0016 345.0291 326.4895 305.5760 6.10_304.0850m/z 304.0850 6.10 3280.8754 3609.6533 3465.6710 3386.4409 3480.6820 3523.0665 6.10_345.9843m/z 345.9843 6.10 354.5466 224.4772 299.0676 304.8325 282.8795 279.5414 6.10_390.1497n 371.1318 6.10 5834.9775 6289.8127 6016.0519 6050.3783 6166.4138 6116.1230 C17H26O10 Loganin Loganin HIGH 6.10_568.1168m/z 568.1168 6.10 1963.0791 2217.1191 2046.3810 2098.6353 2103.5379 2167.0568 6.11_121.0291m/z 121.0291 6.11 710.5976 817.3023 757.7570 807.2143 786.2470 766.1950 6.11_137.0238m/z 137.0238 6.11 477.4643 527.7420 515.0486 515.6898 489.2568 533.7818 C7H6O3 4-Hydroxybenzoic acid 4-Hydroxybenzoic acid HMDB00500 HIGH 6.11_144.0448m/z 144.0448 6.11 248.3703 269.4895 274.0563 253.3621 256.3067 253.9141 C9H9NO2 4-Acetamidobenzaldehyde 4-Acetamidobenzaldehyde HIGH 6.11_146.0535m/z 146.0535 6.11 3519.1994 3709.0116 3663.3376 3551.6051 3578.9117 3665.0632 6.11_148.0423m/z 148.0423 6.11 782.6047 823.7354 815.5315 808.5275 776.7562 813.2410 6.11_150.0559m/z 150.0559 6.11 57291.8665 63438.0514 60729.1143 60824.0139 61742.1344 62074.1569 C8H9NO2 Acetaminophen Acetaminophen 2386 HIGH 6.11_150.1569m/z 150.1569 6.11 1123.5749 1437.4732 1218.9406 1097.1075 1165.0522 1395.9881 6.11_190.0499m/z 190.0499 6.11 6345.1395 6187.2046 6356.0837 6163.8551 6243.4220 6276.0139 6.11_194.0454m/z 194.0454 6.11 98580.0226 107906.0054 105064.4473 104987.2878 106017.3023 107459.1284 C9H9NO4 Salicyluric acid Salicyluric acid HMDB00840 HIGH 6.11_194.1596m/z 194.1596 6.11 2255.1815 2670.4701 2472.1506 2302.4076 2445.6662 2793.5136 6.11_239.0380n 238.0091 6.11 5193.2116 4744.0249 5141.9506 4888.7272 4928.3171 5019.3818 6.11_247.9637m/z 247.9637 6.11 2624.0505 2296.9981 2521.5652 2305.1918 2201.9393 2295.1462 6.11_264.0085m/z 264.0085 6.11 1118.3745 879.4956 996.3965 921.9306 921.1496 910.3805 6.11_277.9979m/z 277.9979 6.11 3401.4027 2804.7082 3115.3713 2888.5905 2840.8657 2920.0432 6.11_284.0177m/z 284.0177 6.11 2319.6370 2299.2938 2366.4401 2345.6049 2358.8323 2304.6187 6.11_313.9954m/z 313.9954 6.11 1266.9451 998.5181 1258.3717 1022.9256 1084.6813 1092.8222 6.11_329.0882m/z 329.0882 6.11 1948.8459 2067.2863 2007.3442 2029.3290 1961.0118 1995.5859 6.11_411.0800m/z 411.0800 6.11 7053.8668 7239.4928 7242.0223 7127.5852 7233.9415 7353.2296 6.11_427.0447m/z 427.0447 6.11 1743.8211 1570.5986 1675.4566 1678.5647 1588.3700 1689.5773 6.11_433.0611m/z 433.0611 6.11 2972.0865 2791.5097 2913.5648 2837.7423 2728.2007 2776.7341 6.11_442.0193m/z 442.0193 6.11 1772.7704 1703.1054 1705.4241 1666.4390 1681.5731 1695.9959 6.11_559.2213m/z 559.2213 6.11 2149.5351 2364.9694 2190.8997 2135.5747 2153.8209 2237.3341 6.11_628.1181m/z 628.1181 6.11 3002.8516 3232.7906 3117.1822 3076.4356 3031.6577 3171.7215 6.11_778.1484m/z 778.1484 6.11 884.5128 1069.5994 1044.5961 963.0535 1003.9063 1063.5703 6.11_838.1565m/z 838.1565 6.11 2204.2662 3005.5543 2473.9518 2647.5777 2678.3225 2728.5630 6.11_93.0349m/z 93.0349 6.11 2671.9746 2948.7698 2805.4630 2806.5622 2825.8791 2761.9606 C6H8O2 "(2E,4E)-2,4-Hexadienoic acid" 38358 MEDIUM 6.12_198.0196m/z 198.0196 6.12 635.2369 584.4552 641.9140 583.0725 565.4178 552.2774 6.12_225.0749m/z 225.0749 6.12 1785.9035 1858.1937 1892.4237 1890.7738 1840.8714 1844.8892 6.12_252.0050m/z 252.0050 6.12 978.9113 869.8370 1031.5394 966.5966 902.1294 927.6330 6.12_545.2424m/z 545.2424 6.12 613.8850 689.5127 628.8573 682.7811 607.5112 678.3476 6.12_576.1636m/z 576.1636 6.12 1202.0827 1301.7621 1300.5207 1229.3047 1323.9531 1313.6634 6.13_183.1010m/z 183.1010 6.13 387.5525 424.3194 412.0126 367.7948 412.6015 396.0814 C10H18O4 Sebacic acid Sebacic acid 41865 MEDIUM 6.13_208.0609m/z 208.0609 6.13 2535.8351 2571.8796 2571.5043 2488.0638 2584.6342 2548.5733 6.13_227.0057m/z 227.0057 6.13 1175.5173 1236.6669 1212.1964 1200.9489 1183.2371 1208.8077 6.13_359.1334m/z 359.1334 6.13 9524.4085 10208.1254 9950.8739 9937.7417 9992.4887 10111.3313 6.13_427.1176m/z 427.1176 6.13 4558.1530 4434.4397 4554.0891 4464.8821 4491.1920 4636.0012 6.13_435.1388m/z 435.1388 6.13 3102.1504 3404.3047 3264.7700 3149.1287 3072.9672 3141.0346 6.13_535.1756m/z 535.1756 6.13 1629.2594 1779.4967 1733.0261 1640.2466 1637.0122 1676.7210 6.13_732.2011m/z 732.2011 6.13 822.4487 954.3514 902.3169 912.4463 903.7753 937.3792 6.14_288.1182m/z 288.1182 6.14 875.9517 938.5305 893.6030 860.3968 824.6821 939.9728 6.14_418.0763m/z 418.0763 6.14 3117.6213 2984.9034 3115.4192 3021.3693 3127.6507 3160.3903 6.14_661.1708m/z 661.1708 6.14 2165.2310 2365.4615 2241.3264 2212.8835 2251.2125 2330.0769 6.15_124.0397m/z 124.0397 6.15 95.2996 137.2088 140.7265 145.5102 120.3468 127.8956 C6H9NO3 Trimethadione 131804 MEDIUM 6.15_128.0349m/z 128.0349 6.15 668.2415 731.1453 670.7193 697.0410 664.9570 722.4523 6.15_133.0344m/z 133.0344 6.15 468.4585 481.9879 518.8852 481.1859 487.0195 496.2986 6.15_135.0442m/z 135.0442 6.15 3116.4307 3212.4447 3229.1475 3122.9433 3168.0371 3214.8517 C8H8O2 Phenylacetic acid Phenylacetic acid 30745 MEDIUM 6.15_201.0212m/z 201.0212 6.15 2086.4698 2069.5420 2184.8155 2048.9829 2044.9442 2058.2387 6.15_215.0012m/z 215.0012 6.15 8671.4257 9370.2824 9274.5768 8839.4465 8794.5633 9190.0101 6.15_229.1042m/z 229.1042 6.15 668.8778 694.1048 622.0669 685.6342 684.9261 686.3572 6.15_257.1015m/z 257.1015 6.15 553.9558 632.7259 546.1290 574.7364 576.1057 579.1024 6.15_265.0894m/z 265.0894 6.15 2367.4065 2718.8248 2512.5241 2462.8623 2491.2070 2551.1084 6.15_273.0907m/z 273.0907 6.15 6496.6590 6628.4343 6613.4709 6464.0289 6652.6562 6724.8595 6.15_317.0334m/z 317.0334 6.15 944.4998 999.9621 978.1174 916.3406 992.3340 1038.4420 6.15_341.0856m/z 341.0856 6.15 1873.7408 1902.6345 1922.0866 1827.7588 1889.5521 1871.2609 6.15_383.0437m/z 383.0437 6.15 1632.6314 1702.5288 1632.8491 1673.7796 1695.8333 1605.6043 6.15_423.9874m/z 423.9874 6.15 890.8617 555.4543 830.9517 692.6616 660.6571 686.3335 6.15_516.2199m/z 516.2199 6.15 1213.1802 1357.4860 1283.6350 1242.0884 1292.7970 1183.8393 6.16_114.0547m/z 114.0547 6.16 58.0342 89.1158 75.1057 68.4583 86.1955 87.8885 6.16_168.0278m/z 168.0278 6.16 117.5773 138.0162 160.9688 140.8786 137.9386 118.7581 6.16_348.0442m/z 348.0442 6.16 993.9700 1025.7366 1045.8135 1038.1876 1082.5530 1012.0328 6.16_387.1249m/z 387.1249 6.16 2755.6330 2891.7654 2822.7274 2715.2168 2810.3825 2821.9446 6.17_152.9779m/z 152.9779 6.17 352.3599 202.1006 346.8952 275.1555 292.0684 246.7001 6.17_435.0624m/z 435.0624 6.17 1211.4099 1403.5323 1347.5355 1309.1597 1335.7648 1373.4009 6.17_926.3941m/z 926.3941 6.17 750.5854 916.4592 775.4966 945.6855 832.3762 858.3296 6.17_926.8961m/z 926.8961 6.17 547.6816 603.5540 540.8208 613.1360 581.7965 564.7225 6.18_131.0702m/z 131.0702 6.18 452.5285 492.3083 502.6026 474.7739 477.1457 470.3838 C6H12O3 Leucinic acid Leucinic acid HMDB00665 MEDIUM 6.18_157.0857m/z 157.0857 6.18 536.6920 585.0196 544.3424 589.1257 570.7260 603.5525 6.18_301.1261m/z 301.1261 6.18 2110.6119 2214.2587 2074.7155 2110.4913 2121.2585 2039.1747 6.18_319.0480m/z 319.0480 6.18 1871.9526 1909.3457 1920.8999 1886.6662 1834.0445 1859.4699 6.19_139.0756m/z 139.0756 6.19 329.5470 338.8098 340.4923 341.4340 326.7959 370.1579 6.19_177.0542m/z 177.0542 6.19 1854.0009 1884.0630 1964.6854 1870.6405 1891.6784 1886.4087 6.19_213.0752m/z 213.0752 6.19 1462.0582 1539.2431 1519.3620 1502.8320 1534.3524 1523.0562 6.19_241.0159m/z 241.0159 6.19 1669.4750 1807.4776 1846.2465 1719.7312 1772.5432 1790.8507 6.19_253.1139m/z 253.1139 6.19 1251.6469 1423.0569 1365.4684 1335.9641 1339.5341 1367.3899 6.19_295.1287m/z 295.1287 6.19 20061.7920 23240.9916 21470.9016 21582.0942 22139.1824 22331.7473 C18H20N2S Methdilazine 774910 MEDIUM 6.19_363.1154m/z 363.1154 6.19 1275.1492 1215.5946 1184.9824 1190.6703 1222.3994 1233.2110 6.19_379.0805m/z 379.0805 6.19 1106.6600 1142.5018 1095.2845 1071.0846 1152.8655 1161.8918 6.19_379.1586m/z 379.1586 6.19 2990.5349 3157.9875 3006.5235 3001.3828 3089.7165 3023.3095 6.19_433.1447m/z 433.1447 6.19 8493.4758 9452.9345 8967.9927 8974.6903 9177.1830 9267.8400 6.19_557.2562m/z 557.2562 6.19 541.4402 664.8273 713.3416 666.6099 704.2924 664.9225 6.19_571.0436m/z 571.0436 6.19 1355.9255 1505.3270 1463.6146 1389.9095 1369.1416 1466.5045 6.20_197.1280m/z 197.1280 6.20 329.7723 415.7326 363.5687 363.2358 374.7671 368.2193 C10H18N2O2 Slaframine MEDIUM 6.20_200.0922m/z 200.0922 6.20 243.5933 279.7657 276.5463 264.2887 263.7170 268.8890 6.20_217.1067m/z 217.1067 6.20 487.6124 565.1864 506.2609 517.4428 521.2256 525.8127 6.20_229.0166m/z 229.0166 6.20 2159.0139 2328.3164 2311.5776 2131.5319 2106.2712 2191.2296 6.20_260.1145m/z 260.1145 6.20 1148.2934 1259.6017 1216.8820 1229.6402 1204.7125 1289.3141 6.20_425.1390m/z 425.1390 6.20 3314.6988 3530.4479 3416.7079 3464.3989 3551.0564 3491.7764 C22H24N2O8 Doxycycline Doxycycline 50845 MEDIUM 6.20_511.2152m/z 511.2152 6.20 1277.6635 1437.5054 1322.4350 1334.5780 1481.5092 1503.6976 6.21_206.1141n 187.0963 6.21 357.0959 352.6667 343.8521 341.5344 355.3533 358.6042 6.21_281.0224m/z 281.0224 6.21 1828.6114 1832.8969 1863.5161 1849.1226 1800.1115 1845.5609 6.21_329.0331m/z 329.0331 6.21 2666.5634 3130.8398 2976.0160 2909.0115 3042.7018 3080.3668 6.22_113.0602m/z 113.0602 6.22 59.8771 73.8099 59.3718 58.8284 55.6906 55.2002 C6H12O3 Leucinic acid Leucinic acid HMDB00665 HIGH 6.22_157.0475m/z 157.0475 6.22 363.0872 418.1398 388.1925 380.5923 357.3716 365.6644 6.22_399.1650m/z 399.1650 6.22 21766.8799 25674.8111 23131.4600 23337.9286 24216.1970 24426.1642 6.22_431.1186m/z 431.1186 6.22 3203.1597 3212.6157 3236.0238 3176.2973 3174.9597 3158.2515 6.22_515.1072m/z 515.1072 6.22 1989.6348 2098.2298 2043.0520 1990.2602 2011.6252 2056.1962 6.23_169.0851m/z 169.0851 6.23 221.4514 351.7136 291.0004 298.7717 340.3893 319.6105 6.23_363.1644m/z 363.1644 6.23 3849.6426 4108.4304 3894.7474 3906.9325 4082.8857 4002.6264 6.23_423.2007m/z 423.2007 6.23 3614.8466 3532.4757 3620.5385 3603.0897 3608.0781 3698.5202 C22H32O8 HT-2 Toxin MEDIUM 6.24_322.0908m/z 322.0908 6.24 2832.6464 2966.2684 2851.2862 2876.8823 2954.9477 2946.6937 6.24_360.0687m/z 360.0687 6.24 2203.0731 2183.9566 2303.8983 2264.7585 2112.3553 2143.0130 6.26_248.9882m/z 248.9882 6.26 915.5953 910.2502 978.6888 920.5860 928.4104 957.3704 6.26_338.0869m/z 338.0869 6.26 14354.7278 15640.4896 15034.1270 15082.4517 15263.4149 15346.8836 6.26_399.0906m/z 399.0906 6.26 1553.9118 1789.9362 1834.0511 1698.7617 1721.6593 1786.6260 6.26_431.1010m/z 431.1010 6.26 1654.8632 1756.2338 1732.0471 1711.6474 1799.1728 1789.5825 6.26_489.1240m/z 489.1240 6.26 2709.1984 2856.5310 2715.3596 2701.1481 2705.0216 2782.7689 6.27_234.9320m/z 234.9320 6.27 115.9841 61.2982 76.5865 69.9796 66.3963 54.2564 6.27_235.0279m/z 235.0279 6.27 679.5503 740.1582 684.2079 689.9539 692.7840 712.6525 6.27_271.0317m/z 271.0317 6.27 2327.3329 2405.1376 2387.6758 2330.2121 2310.7323 2355.6041 6.27_405.0481m/z 405.0481 6.27 2986.0652 3142.4989 3068.5354 3061.9567 3077.4693 3089.6677 6.27_644.1546m/z 644.1546 6.27 1451.9020 1665.4430 1547.3616 1483.4668 1545.6602 1542.3223 6.27_661.2806m/z 661.2806 6.27 984.3572 1372.3393 1188.4082 1129.8205 1146.2733 1220.2792 6.27_705.1650m/z 705.1650 6.27 5130.5943 6284.9934 5579.8398 5722.3687 5678.2300 5831.1476 6.27_950.2163m/z 950.2163 6.27 824.1381 1164.5306 940.8125 993.5964 1029.2282 1054.4272 6.28_220.0609m/z 220.0609 6.28 1569.1095 1735.2341 1626.1736 1601.0519 1719.2839 1744.1948 6.28_239.0923m/z 239.0923 6.28 1501.3237 1531.9974 1532.4346 1565.1095 1618.8419 1621.3921 6.28_250.0714m/z 250.0714 6.28 1094.0006 1141.1158 1091.9012 1110.2126 1117.7971 1106.4308 6.28_392.9984m/z 392.9984 6.28 744.9726 510.4485 618.8060 640.4328 573.7574 593.9173 6.28_413.0390m/z 413.0390 6.28 5111.1284 4453.6290 4910.4413 4785.2737 4849.6800 4810.1049 6.28_449.0411m/z 449.0411 6.28 964.6523 812.9732 897.8282 861.0284 863.8788 882.2248 6.28_477.9860m/z 477.9860 6.28 496.7809 329.9303 416.6807 331.1515 346.1764 384.4625 6.28_969.2088m/z 969.2088 6.28 308.1902 524.3919 365.4221 410.1234 409.5990 368.8451 6.28_985.1709m/z 985.1709 6.28 981.6263 1268.2690 1114.2748 1136.3727 1081.8314 1250.1287 6.29_103.0032m/z 103.0032 6.29 564.2297 620.6240 606.4064 609.9406 607.9085 647.9809 6.29_108.0524m/z 108.0524 6.29 77.8122 91.3393 73.2623 83.0074 77.2173 95.3188 6.29_114.0314n 113.0239 6.29 10442.8721 11290.3432 10790.1374 10861.8016 11122.9493 11163.4309 6.29_118.0265n 99.0086 6.29 840.4126 940.7031 895.2866 885.1689 882.4144 959.3279 C4H6O4 Methylmalonic acid Methylmalonic acid 30860 HIGH 6.29_145.0589m/z 145.0589 6.29 290.3756 299.2024 287.9692 313.6806 271.1838 298.3746 6.29_148.0364n 147.0387 6.29 993.0944 1117.3713 996.0599 971.8319 990.0919 1034.3777 C5H8O5 L-2-Hydroxyglutaric acid 2-hydroxyglutaric acid 32797 HIGH 6.29_176.0313n 175.0291 6.29 33416.1786 35886.4051 34482.0176 34589.0102 35413.9834 35401.5880 6.29_196.9754m/z 196.9754 6.29 243.5959 197.2872 223.1019 210.1112 201.2938 218.5977 6.29_244.1363m/z 244.1363 6.29 267.9443 276.5066 246.7362 267.3393 284.6915 262.1443 6.29_254.9963m/z 254.9963 6.29 15554.6119 16013.6407 15868.4702 16013.8360 16104.6269 16082.0625 6.29_275.0223m/z 275.0223 6.29 2558.2436 2620.6932 2538.6771 2552.9727 2503.6551 2613.3734 6.29_283.2211m/z 283.2211 6.29 3973.8167 4667.1985 4048.4747 3935.5230 4317.4162 4720.0754 6.29_284.0885n 283.0823 6.29 155278.3772 166462.4862 160721.1769 162138.1549 166293.4400 166250.2604 6.29_347.0510m/z 347.0510 6.29 1144.2871 1240.2289 1238.7741 1151.2020 1189.2526 1224.2243 6.29_351.0686m/z 351.0686 6.29 12453.8936 10980.3165 11822.1117 11536.3011 11557.8052 11705.0237 6.29_373.0509m/z 373.0509 6.29 2729.9536 2436.4416 2638.2418 2604.4514 2510.0853 2574.3941 6.29_384.9706m/z 384.9706 6.29 943.8525 786.5455 853.4615 754.0788 813.3304 794.2697 6.29_391.0024m/z 391.0024 6.29 912.2244 714.5439 827.5421 775.2542 754.8972 842.3050 6.29_403.0332m/z 403.0332 6.29 1281.1522 1125.6646 1143.4193 1083.4261 1002.5812 1015.7600 6.29_416.9471m/z 416.9471 6.29 492.1876 488.7754 544.2237 509.8441 531.9199 526.1751 6.29_418.9448m/z 418.9448 6.29 706.4642 722.6588 738.4660 699.2370 690.6083 705.2322 6.29_420.9424m/z 420.9424 6.29 548.3829 575.9774 592.8337 532.3283 586.2152 614.1395 6.29_423.0331m/z 423.0331 6.29 2276.0893 2102.7567 2268.0767 2156.1286 2149.9264 2135.7290 6.29_425.9968m/z 425.9968 6.29 1102.2705 1030.4514 1025.5945 1028.8769 989.7347 1030.6857 6.29_428.0036m/z 428.0036 6.29 4038.6975 3647.3829 3855.7787 3802.3267 3727.0554 3833.9287 6.29_549.1277m/z 549.1277 6.29 4638.3454 4698.7117 4688.5829 4647.2605 4633.5764 4738.2552 6.29_556.1260m/z 556.1260 6.29 1993.8991 2097.2582 2017.6935 2018.7621 2067.5156 2066.7512 6.29_567.1707m/z 567.1707 6.29 15668.0442 22899.6977 18185.4649 19203.9054 19794.7363 20123.8137 6.29_589.1507m/z 589.1507 6.29 21817.3241 24552.6539 23151.8511 23247.8441 23855.0552 24274.5438 6.29_59.0152m/z 59.0152 6.29 120.8818 124.2559 124.6929 133.2257 126.1426 127.6597 6.29_611.1346m/z 611.1346 6.29 2256.8740 2623.5257 2359.1853 2377.0415 2438.3420 2458.1736 6.29_620.0821m/z 620.0821 6.29 4606.8083 5198.0005 4959.0303 4758.9562 4965.7546 4956.3923 6.29_627.2141m/z 627.2141 6.29 1111.9354 1470.4179 1173.2299 1306.7114 1262.2946 1305.6587 6.29_651.1228m/z 651.1228 6.29 4770.8975 4917.5363 4842.5486 4700.1212 4764.5987 4736.5045 6.29_657.1404m/z 657.1404 6.29 2209.1127 2129.6324 2167.0650 2154.2831 2145.0653 2212.0563 6.29_719.1145m/z 719.1145 6.29 1846.6954 1810.8337 1843.2238 1837.3190 1867.0385 1837.4678 6.29_75.0094m/z 75.0094 6.29 190.1456 203.9738 198.5613 210.4019 218.4896 215.7313 C2H4O3 Glycolic acid Glycolic acid 29805 MEDIUM 6.29_85.0299m/z 85.0299 6.29 558.3903 637.3129 602.2761 624.0227 632.7243 643.6355 C4H8O3 3-Hydroxybutyric acid beta-hydroxybutyric acid HMDB00357 HIGH 6.29_873.2071m/z 873.2071 6.29 648.9807 1140.1622 921.0110 936.0693 1066.1764 1019.3244 6.29_889.2049m/z 889.2049 6.29 2744.6991 3758.7992 3257.7098 3225.5294 3472.8476 3471.8875 6.29_905.1760m/z 905.1760 6.29 904.5140 1516.1034 1080.2020 1203.1656 1238.6124 1312.7998 6.29_914.2383n 895.2205 6.29 3923.8974 5486.2553 4613.8512 4857.1359 4778.2188 5164.6282 6.29_917.1802m/z 917.1802 6.29 908.5209 1166.3117 1014.4130 1076.4040 971.9734 1106.3437 6.29_926.1541m/z 926.1541 6.29 803.4105 1079.5935 848.8880 919.9920 1015.3445 920.3050 6.29_949.1906m/z 949.1906 6.29 139.4239 247.4993 166.4597 222.3061 195.5316 247.5850 6.29_956.1967m/z 956.1967 6.29 147.7503 250.9759 212.8518 203.1022 240.1208 244.0807 6.29_958.1993n 957.1916 6.29 2479.8938 3206.5326 2976.1184 2906.5453 2893.5753 3131.8248 6.29_974.2125n 973.1703 6.29 860.4771 1275.1195 1053.4963 1084.2679 1325.1936 1274.8339 6.29_982.2265n 963.2087 6.29 1646.7985 2232.1884 2073.1749 2054.6914 2162.5855 2320.4493 6.29_993.1784m/z 993.1784 6.29 173.0516 259.6467 232.7437 218.4818 245.8621 220.4034 6.29_994.1535m/z 994.1535 6.29 741.1656 854.1639 864.8262 848.7992 853.4583 854.9622 6.30_183.0634m/z 183.0634 6.30 648.6355 797.3962 789.3657 682.4971 692.6538 699.4482 6.30_285.1368m/z 285.1368 6.30 803.5295 918.5469 865.7129 874.0872 870.8425 821.8702 6.30_343.0419m/z 343.0419 6.30 463.6713 379.4394 483.4170 414.6455 453.9589 492.0820 6.30_343.1377m/z 343.1377 6.30 5144.9432 5375.2681 5194.5165 5201.8428 5280.5392 5314.5410 6.30_525.1217m/z 525.1217 6.30 1553.5968 1689.7874 1572.3703 1556.7333 1566.7892 1630.0617 6.30_934.1733m/z 934.1733 6.30 504.3604 799.6613 598.9140 635.3459 704.1366 832.3064 6.31_153.0549m/z 153.0549 6.31 744.7902 768.1206 733.3269 759.1235 728.5938 713.5385 6.31_180.0760n 179.0341 6.31 2637.2236 3086.9948 2861.3241 2833.3082 2852.6071 2926.1624 6.31_356.0438m/z 356.0438 6.31 3046.6807 3592.8018 3162.7157 3086.2294 3089.3213 3183.1856 6.31_419.1518m/z 419.1518 6.31 3895.7403 3918.9085 3864.0870 3818.5989 3879.8095 3928.7243 6.31_435.0237m/z 435.0237 6.31 714.2887 532.5871 607.1149 618.6201 571.2559 669.8657 6.31_631.2558m/z 631.2558 6.31 679.0181 989.9199 848.5975 854.5003 827.8766 863.1519 6.32_170.0809m/z 170.0809 6.32 217.2499 223.1554 234.3709 194.3733 214.2442 219.5848 6.32_192.0652m/z 192.0652 6.32 5780.7009 6219.3756 5922.3404 5918.0797 6089.9022 6023.9696 C10H11NO3 2-Methylhippuric acid 2-Methylhippuric acid HMDB11723 MEDIUM 6.32_232.5596m/z 232.5596 6.32 207.7274 233.7749 210.1833 223.0626 231.6446 251.3060 6.32_248.0946m/z 248.0946 6.32 3644.7367 4341.8368 3864.7616 3962.4296 4014.1554 4041.3041 6.32_255.0857m/z 255.0857 6.32 432.7663 557.1843 469.7005 461.2820 483.9640 433.9700 6.32_347.1692m/z 347.1692 6.32 6989.1479 7576.5794 7165.4052 7342.1602 7318.4786 7436.6806 6.32_653.1338m/z 653.1338 6.32 1337.5581 1520.1730 1547.1630 1477.2208 1604.6499 1684.2304 6.33_152.0704m/z 152.0704 6.33 148.0606 177.6325 169.6913 166.6842 156.6938 152.1464 C8H11NO2 Dopamine Dopamine 18243 MEDIUM 6.34_121.0290m/z 121.0290 6.34 370.2544 382.3399 399.9591 385.7284 390.2770 389.9677 C7H6O2 2-Hydroxybenzaldehyde 2-Hydroxybenzaldehyde 16008 MEDIUM 6.34_236.0912m/z 236.0912 6.34 2504.2967 2805.8842 2690.1005 2656.5408 2734.4000 2728.7881 6.34_259.1265m/z 259.1265 6.34 10661.8373 11573.9078 11003.1606 11089.9275 11354.8123 11351.7558 6.34_274.1066m/z 274.1066 6.34 1634.8136 1648.6408 1658.9804 1684.9371 1634.3951 1608.1114 6.34_295.0377m/z 295.0377 6.34 829.4196 863.7239 861.7816 804.7337 800.2726 826.9908 6.34_376.1306m/z 376.1306 6.34 1414.8917 1508.0870 1419.0687 1432.9519 1466.7006 1469.6418 6.34_389.1092m/z 389.1092 6.34 3987.5791 4045.8278 3975.1916 3973.8648 4046.4178 4061.2270 6.34_421.1604m/z 421.1604 6.34 3187.1475 3496.7037 3296.0541 3325.5109 3413.2639 3355.9945 6.35_118.0501m/z 118.0501 6.35 613.4526 693.0114 667.8293 687.3438 704.6828 688.2996 6.35_273.0420m/z 273.0420 6.35 698.4835 709.5522 712.0548 668.0329 699.3080 737.6629 6.35_319.0492m/z 319.0492 6.35 2522.0393 2782.7307 2711.9558 2643.4472 2658.5392 2719.4981 6.36_144.0305m/z 144.0305 6.36 158.1278 172.3294 182.3043 177.0031 189.8813 188.9198 6.36_215.0911m/z 215.0911 6.36 1186.3530 1208.3757 1190.2366 1206.9514 1165.7689 1204.3429 6.36_363.1185m/z 363.1185 6.36 2017.7657 2156.0392 2109.5678 2081.3137 2129.3625 2167.9496 6.36_457.1121m/z 457.1121 6.36 2949.1642 3243.1971 3097.8255 3077.7224 3061.9067 3185.6288 6.37_131.0369m/z 131.0369 6.37 496.0081 640.5668 556.5480 543.3369 585.3000 644.6550 6.37_139.0752m/z 139.0752 6.37 263.1109 267.3393 276.2456 259.4913 259.4429 250.5769 6.37_146.0597m/z 146.0597 6.37 244.0853 325.5104 271.8760 267.9087 236.3526 206.7565 C9H11NO2 Metolcarb 38537 HIGH 6.37_226.0170m/z 226.0170 6.37 18732.1549 20176.5083 19830.6849 19116.0815 19706.0922 19729.4578 6.37_79.9578m/z 79.9578 6.37 95.3398 102.3274 102.7723 98.5284 97.2793 100.4413 6.38_130.0865m/z 130.0865 6.38 2019.9811 2227.2528 2058.3379 2095.2553 2153.0362 2136.0766 C6H13NO2 L-Leucine Leucine 15603 HIGH 6.38_165.0548m/z 165.0548 6.38 1460.4674 1666.7315 1571.8913 1567.3420 1630.0650 1628.5016 6.38_172.0973m/z 172.0973 6.38 4616.3486 5117.2232 4791.9242 4801.2812 4963.1204 4990.5062 C8H15NO3 Swainsonine HIGH 6.38_186.1121m/z 186.1121 6.38 338.5486 361.1404 340.6498 346.9526 346.7790 318.3186 6.38_199.0059m/z 199.0059 6.38 1255.9768 1165.9107 1243.2437 1226.1012 1207.7228 1228.6398 6.38_245.0119m/z 245.0119 6.38 2297.4123 2357.7673 2377.3857 2358.1767 2364.8644 2410.6804 6.38_269.9889m/z 269.9889 6.38 309.9075 459.3955 371.4506 384.9360 327.6202 333.0384 6.38_281.0973m/z 281.0973 6.38 1165.3043 1197.3937 1154.5274 1108.0653 1084.0424 1139.2197 6.38_327.0711m/z 327.0711 6.38 1599.8001 1714.4833 1693.3245 1688.0405 1684.6713 1698.7356 6.39_200.0588m/z 200.0588 6.39 536.0492 558.5513 615.5725 537.3828 582.3182 563.1499 6.39_307.9605m/z 307.9605 6.39 159.9573 218.5379 188.9774 190.6166 188.6027 201.1991 6.39_391.1328m/z 391.1328 6.39 2204.5608 2355.7830 2272.1083 2220.6595 2277.6291 2313.6067 6.39_416.1207m/z 416.1207 6.39 5414.1131 6067.7489 5680.1773 5701.4088 5840.2349 5822.7299 6.39_427.2287m/z 427.2287 6.39 562.2031 729.0998 650.8262 598.4614 699.8573 681.5267 6.39_516.2174m/z 516.2174 6.39 2403.6936 2708.4915 2588.5295 2505.6047 2617.3497 2639.0553 6.39_559.1360m/z 559.1360 6.39 2818.6991 3023.0621 2938.2586 2841.4079 2919.4870 2930.5184 6.39_569.1746m/z 569.1746 6.39 1462.9764 1531.0447 1465.8388 1488.5756 1475.7239 1512.2225 6.40_187.0970m/z 187.0970 6.40 200.0624 195.4794 196.2276 201.0336 180.2806 179.5355 6.40_191.0545m/z 191.0545 6.40 1370.3421 1477.6306 1449.9958 1366.9209 1366.6565 1365.3426 6.40_208.9490m/z 208.9490 6.40 330.5838 279.8271 293.9725 247.9988 266.6421 294.2202 6.40_241.0161m/z 241.0161 6.40 733.7880 794.1178 826.1021 747.8449 794.0728 790.0674 6.40_315.1533m/z 315.1533 6.40 1870.4809 2037.9076 1889.2878 1844.8879 1934.6958 1950.5020 C21H22N2O2 Strychnine 28973 MEDIUM 6.40_341.1106m/z 341.1106 6.40 2301.7799 2398.2920 2312.2847 2419.1694 2405.7954 2472.3318 6.40_367.1020m/z 367.1020 6.40 7769.4818 8794.3336 8207.0727 8232.9730 8316.8591 8401.0997 6.40_435.0917m/z 435.0917 6.40 3340.2051 3510.2447 3453.8071 3486.1068 3327.4098 3446.4465 6.41_173.0445m/z 173.0445 6.41 1592.1114 1727.6944 1707.7823 1664.9123 1611.2938 1604.1629 6.41_177.0544m/z 177.0544 6.41 3445.5149 3712.3850 3629.6871 3599.3542 3656.1894 3681.1137 6.41_212.0916m/z 212.0916 6.41 295.7041 338.8521 333.4726 334.1605 333.6007 363.8141 6.41_229.0929n 210.0750 6.41 1387.8285 1598.4653 1423.9218 1460.0066 1429.5036 1466.3082 6.41_387.0970m/z 387.0970 6.41 3839.3530 4151.7426 3973.8920 3922.1441 3875.1122 3980.7038 6.42_160.0401m/z 160.0401 6.42 857.9368 1009.1688 840.1864 812.4562 779.2820 806.5205 6.42_228.5099m/z 228.5099 6.42 70.0606 170.3063 151.0579 113.7314 112.7047 159.9129 6.43_206.0776m/z 206.0776 6.43 524.4101 635.0384 549.5362 567.9886 554.4267 577.4462 6.43_217.1063m/z 217.1063 6.43 746.2171 874.8781 773.1863 829.9883 781.0770 872.8707 6.43_399.1630m/z 399.1630 6.43 3473.4472 3897.6775 3545.0778 3512.0403 3436.4056 3431.6625 6.44_281.0104m/z 281.0104 6.44 919.8528 1015.8061 974.9809 959.4629 1024.5584 977.9082 6.44_320.1154m/z 320.1154 6.44 3649.6944 3982.4024 3763.1817 3747.2673 3843.6326 3804.3225 6.44_387.1623m/z 387.1623 6.44 2050.3823 2265.0778 2151.3583 2066.6172 2178.6408 2203.0493 6.44_456.1793m/z 456.1793 6.44 795.5101 870.9348 853.2697 832.9080 881.1432 874.7655 6.45_138.0914m/z 138.0914 6.45 427.5670 483.8366 477.1469 469.1660 503.6009 500.4401 6.45_153.0548m/z 153.0548 6.45 206.4491 265.2731 214.9828 245.5864 218.8488 228.6374 6.45_159.0317m/z 159.0317 6.45 921.5868 998.5413 963.9625 995.3452 1084.4647 1080.4775 6.45_182.0817m/z 182.0817 6.45 8829.1526 9413.9112 9144.3985 9155.1364 9287.1582 9341.7015 6.45_201.0695m/z 201.0695 6.45 602.8238 680.3455 704.4313 712.7244 684.7634 684.9956 C16H12O 1-Hydroxypyrene MEDIUM 6.45_217.0166m/z 217.0166 6.45 1513.1302 1664.7899 1576.4320 1508.7794 1613.4284 1649.9442 6.45_218.0448m/z 218.0448 6.45 1831.0687 1999.5600 1907.0650 1838.8816 1827.0452 1919.2147 6.45_221.0789m/z 221.0789 6.45 504.4907 594.4670 564.4047 552.0205 542.7586 545.1903 6.45_239.0923m/z 239.0923 6.45 3056.9711 3131.5129 3127.3450 3042.6491 3107.6759 3201.2619 6.45_250.0690m/z 250.0690 6.45 2433.7174 2362.9954 2461.2454 2338.2397 2361.2767 2349.4856 6.45_271.0384m/z 271.0384 6.45 1764.7701 1769.8871 1761.8446 1694.6694 1730.3901 1739.7968 6.45_296.0481m/z 296.0481 6.45 4880.4726 5140.5746 4986.7192 4745.5215 4706.1353 4737.1311 6.45_355.0997m/z 355.0997 6.45 2528.5791 2738.3290 2610.1222 2635.1315 2694.8619 2676.9660 6.45_356.0441m/z 356.0441 6.45 1304.9858 1591.7295 1466.7557 1553.8203 1571.2162 1610.0240 6.46_126.0919m/z 126.0919 6.46 340.1652 353.3494 354.8832 354.6585 385.0495 365.9854 6.46_145.0609m/z 145.0609 6.46 1451.5814 1579.9740 1585.7686 1519.6031 1603.1722 1564.5268 6.46_170.0815m/z 170.0815 6.46 4841.2292 5182.3009 5000.4302 5009.5592 5055.6596 5041.0423 6.46_234.9315m/z 234.9315 6.46 74.5955 59.6133 46.9888 36.1468 28.0683 42.3081 6.46_281.1367m/z 281.1367 6.46 816.6338 856.6485 861.3806 844.8638 835.5084 835.5856 C15H22O5 Octyl gallate MEDIUM 6.46_303.0949m/z 303.0949 6.46 2261.3756 2407.6944 2324.9844 2292.1411 2346.2844 2359.6651 6.48_128.0363m/z 128.0363 6.48 221.6218 262.0959 248.3925 245.3541 225.8729 243.8975 6.48_200.1515n 181.1337 6.48 1194.5374 1350.1995 1283.5252 1228.1897 1232.3260 1252.9085 6.48_244.1400n 243.1345 6.48 44460.2585 48869.8272 46454.5824 46379.2949 47666.2463 47509.4636 6.48_342.0582m/z 342.0582 6.48 3550.5880 3654.0802 3620.0211 3476.0660 3552.5146 3530.2337 6.48_378.9975m/z 378.9975 6.48 203.1278 326.9980 278.3243 257.6910 276.4071 242.2235 6.48_397.1699m/z 397.1699 6.48 12494.5534 13873.0564 13222.9695 13276.1140 13668.1856 13464.7081 6.48_420.1918n 401.1740 6.48 16154.3039 17964.3626 16741.2026 16852.5844 16954.6370 17205.7657 6.48_509.2558m/z 509.2558 6.48 939.0552 1139.5272 1049.1781 1109.9263 1224.4755 1201.0989 6.49_202.9597m/z 202.9597 6.49 278.1785 229.4872 265.1856 222.7585 259.5915 232.7363 6.49_373.1115m/z 373.1115 6.49 15199.2093 16445.2915 15561.2192 15737.9398 15694.0784 15781.2001 6.49_416.1195m/z 416.1195 6.49 16598.8345 18650.7020 17539.8066 17686.7748 18006.4121 17971.8043 6.50_124.0396m/z 124.0396 6.50 107.0429 169.6238 145.6932 165.0953 157.5365 151.0594 6.50_135.0442m/z 135.0442 6.50 183.6927 194.2616 200.5786 208.1064 192.9527 210.1477 C8H8O2 Phenylacetic acid Phenylacetic acid 30745 MEDIUM 6.50_181.0853m/z 181.0853 6.50 129.7444 188.1555 152.4152 193.7669 140.8076 161.5455 C6H10N6O Dacarbazine Dacarbazine 4305 MEDIUM 6.50_363.1637m/z 363.1637 6.50 4519.1696 5045.6034 4684.4908 4751.4365 4789.9645 4893.0830 6.50_603.2484m/z 603.2484 6.50 6244.2563 7336.4605 6882.2334 6797.8886 7046.8848 7004.4414 6.50_625.2244m/z 625.2244 6.50 1503.6911 1724.7586 1646.3779 1630.5365 1681.0582 1687.0617 6.51_285.1677m/z 285.1677 6.51 1276.7571 1338.5972 1343.2749 1322.6018 1315.7986 1363.1145 6.51_380.0844m/z 380.0844 6.51 5990.1061 6525.5987 6261.7007 6168.0551 6310.3261 6322.5234 6.51_383.1910m/z 383.1910 6.51 11629.1638 12619.5748 12164.2364 12115.6934 12426.7619 12359.2440 6.51_429.0828m/z 429.0828 6.51 4073.4764 4382.8180 4116.3274 4214.3219 4307.1169 4272.0066 C21H20O11 Astragalin HMDB37429 MEDIUM 6.51_589.2690m/z 589.2690 6.51 3538.3416 4059.6260 3705.6527 3728.6230 3826.7528 3904.4842 6.52_221.0463m/z 221.0463 6.52 666.4042 780.0139 752.5481 726.6675 741.8093 746.1754 6.52_253.0540m/z 253.0540 6.52 1810.0032 2037.0146 1981.3582 1857.3370 1910.0095 1978.5248 6.52_257.1126m/z 257.1126 6.52 7501.8248 7945.8418 7847.2638 7763.5446 7919.7157 8039.9056 6.53_147.0435m/z 147.0435 6.53 62.2468 134.3616 87.3924 84.2160 102.2524 100.1773 6.53_163.0416m/z 163.0416 6.53 1798.5447 1917.1630 1905.8826 1825.3469 1798.8372 1894.3235 6.53_208.0627m/z 208.0627 6.53 720.2235 845.6523 819.3966 784.4064 741.7375 713.9626 6.53_247.5426m/z 247.5426 6.53 1301.9783 1441.1976 1341.4093 1334.8881 1387.3293 1411.1327 6.53_255.0876m/z 255.0876 6.53 2400.4131 2604.7148 2556.9634 2334.4920 2417.3318 2607.4784 6.53_305.1062m/z 305.1062 6.53 4174.1857 4609.7433 4364.3346 4314.7167 4473.2028 4425.7036 6.53_421.1226m/z 421.1226 6.53 3755.1332 4058.6030 3859.1170 3794.2767 3844.5228 3910.1672 6.53_502.2046m/z 502.2046 6.53 952.3290 1138.3812 1063.2646 1044.9467 1034.3753 1078.1572 6.53_559.2030m/z 559.2030 6.53 560.8284 625.3507 615.4092 608.0194 657.9111 640.8842 6.54_119.0494m/z 119.0494 6.54 77.5690 119.9008 116.4932 112.1269 114.6852 103.1858 C8H10O2 Tyrosol HMDB04284 MEDIUM 6.54_123.0446m/z 123.0446 6.54 144.0169 157.7893 148.6797 160.3952 143.9020 172.7735 C7H8O2 4-Methylcatechol 4-Methylcatechol HMDB00873 MEDIUM 6.54_206.0804m/z 206.0804 6.54 635.0312 779.3084 695.5700 616.5350 660.5491 743.6677 6.54_215.0911m/z 215.0911 6.54 2185.6986 2231.0831 2196.7845 2105.0994 2159.9746 2206.3829 6.54_237.0732m/z 237.0732 6.54 965.2660 925.3270 987.4659 888.1463 916.8568 964.2761 6.54_301.1332m/z 301.1332 6.54 1122.2287 1212.3615 1082.4218 1197.5690 1165.8049 1179.3960 6.55_185.0809m/z 185.0809 6.55 256.5643 213.9484 214.0769 225.3031 243.3933 222.8042 6.55_427.1291m/z 427.1291 6.55 15555.5531 16731.6507 15831.3338 15707.4539 15150.2415 15654.5171 6.56_151.0371m/z 151.0371 6.56 113.5164 158.8010 115.6974 122.6719 132.4450 109.6949 6.56_283.0261m/z 283.0261 6.56 1155.1197 1236.7711 1162.3192 1125.5727 1212.2014 1173.5956 6.56_299.0758m/z 299.0758 6.56 3677.5745 3980.6620 3835.3813 3809.1819 3866.6315 3836.5663 6.56_325.0369m/z 325.0369 6.56 349.6897 397.5497 361.4173 327.1752 377.6772 380.0706 6.56_353.0341m/z 353.0341 6.56 1380.6970 1438.1269 1411.3295 1382.8097 1457.5798 1466.8959 6.57_113.0601m/z 113.0601 6.57 57.7591 63.7793 65.1568 64.5253 71.1257 78.7752 6.57_139.0756m/z 139.0756 6.57 93.1138 120.5735 92.8011 113.7888 114.5158 90.6928 6.57_252.0840m/z 252.0840 6.57 1145.0869 1135.3624 1120.1097 1084.0292 1108.6933 1088.1419 6.57_288.1163n 269.0984 6.57 1149.0553 1174.5687 1243.7425 1178.7358 1139.4469 1190.0194 6.58_127.0755m/z 127.0755 6.58 2321.6271 2499.3454 2400.4737 2394.1212 2448.7101 2452.7253 C7H14O3 Butyl lactate MEDIUM 6.58_133.0259m/z 133.0259 6.58 176.7128 182.5747 181.3041 208.6348 188.8648 200.1866 6.58_157.0858m/z 157.0858 6.58 300.8267 351.9141 313.9674 320.0762 332.6510 361.1716 6.58_179.0699m/z 179.0699 6.58 270.7272 420.6073 335.9818 339.7099 377.0914 326.5151 6.58_256.0295m/z 256.0295 6.58 521.2632 571.4266 565.5735 533.6638 545.1700 568.5608 6.58_257.0113m/z 257.0113 6.58 868.0057 974.4826 958.6280 904.0656 967.2308 873.3209 6.58_259.0274m/z 259.0274 6.58 1738.2339 1916.3638 1877.6718 1857.5007 1836.1651 1872.9604 6.58_261.0417m/z 261.0417 6.58 3934.9328 4213.1534 4141.1954 3969.4906 4078.3734 4098.3747 6.58_315.9902m/z 315.9902 6.58 554.0890 510.2884 477.6479 452.0017 502.7120 563.3080 6.58_340.0695m/z 340.0695 6.58 5036.4509 5330.1833 5135.1198 5147.3340 5265.2208 5178.0473 6.59_159.0647m/z 159.0647 6.59 864.0659 1047.6612 952.3897 970.1506 1049.5041 999.4659 C7H12O4 Pimelic acid Pimelic acid HMDB00857 MEDIUM 6.59_161.0238m/z 161.0238 6.59 3016.4019 2753.8520 2938.6299 2896.1507 2913.3576 2950.3798 C9H8O4 Monomethyl phthalate HMDB02130 4376-18-5 HIGH 6.59_273.0992m/z 273.0992 6.59 844.0362 855.7597 863.7421 864.9258 842.5968 845.0806 6.60_121.0291m/z 121.0291 6.60 124.1782 117.3464 114.8112 101.3335 107.6811 99.2074 C7H6O2 2-Hydroxybenzaldehyde 2-Hydroxybenzaldehyde 16008 MEDIUM 6.60_130.0864m/z 130.0864 6.60 982.1670 1076.2525 1070.6810 1062.7231 1060.3087 1084.6958 C6H13NO2 L-Isoleucine Isoleucine 17191 HIGH 6.60_172.0970m/z 172.0970 6.60 1948.6463 2109.9941 2033.3972 1979.8633 2041.0990 2101.7685 C8H15NO3 Swainsonine MEDIUM 6.60_191.0329m/z 191.0329 6.60 1856.4275 1829.3766 1849.7838 1834.3535 1843.4375 1825.3727 6.60_289.1186m/z 289.1186 6.60 2413.9400 2509.7147 2475.5718 2366.0149 2423.0867 2457.0184 6.60_301.0469m/z 301.0469 6.60 2836.1259 2978.8534 2843.2080 2876.8250 2948.5458 2877.7716 6.60_361.1485m/z 361.1485 6.60 8220.7098 9123.9871 8652.6522 8724.4049 8977.4969 8983.8414 6.60_370.0944m/z 370.0944 6.60 36300.3293 40507.4876 39047.3492 38585.9632 39405.4144 40309.7910 6.60_390.0614m/z 390.0614 6.60 1193.1381 1257.8350 1224.1552 1205.9481 1153.6367 1186.0948 6.60_429.1379m/z 429.1379 6.60 1603.4851 1653.1862 1602.3168 1613.1962 1592.0684 1662.6596 6.60_557.2568m/z 557.2568 6.60 1080.0720 1265.2472 1135.5207 1143.9797 1156.7367 1272.4232 6.61_121.0652m/z 121.0652 6.61 815.6696 846.1264 834.1300 823.7127 832.7642 832.8611 C8H10O "2,6-Dimethylphenol" MEDIUM 6.61_165.0550m/z 165.0550 6.61 4346.1555 4623.5201 4514.7181 4443.6313 4634.6852 4481.6855 6.61_249.0080m/z 249.0080 6.61 1179.7186 1107.8769 1178.4009 1128.8938 1065.9955 1087.5567 6.61_261.1327m/z 261.1327 6.61 1986.4682 2119.3448 2003.7397 1965.9159 1933.0820 2021.0844 6.61_300.9202m/z 300.9202 6.61 314.9258 325.2962 337.7792 295.9871 307.4370 342.2699 6.61_302.9170m/z 302.9170 6.61 268.2652 294.5643 341.0127 291.0298 297.0641 311.9531 6.62_175.0965m/z 175.0965 6.62 670.1053 821.7768 707.2530 721.7623 798.6710 770.3249 C8H18O5 Tetraethylene Glycol Tetraethylene glycol 44920 MEDIUM 6.62_267.0322m/z 267.0322 6.62 3578.7417 3734.9831 3688.6694 3523.0750 3506.2716 3624.6728 6.62_270.0467m/z 270.0467 6.62 3061.6159 3120.5037 3084.6046 3031.2115 3149.5072 3053.0588 6.62_278.0989m/z 278.0989 6.62 2048.8434 2104.0359 2089.9300 1962.6452 1981.3887 2045.8735 6.62_377.1437m/z 377.1437 6.62 9987.2763 11245.2186 10490.5215 10454.2430 10661.9326 10679.3222 6.62_588.2480m/z 588.2480 6.62 1453.3009 1673.1523 1597.3997 1559.2329 1606.0347 1622.3057 6.63_225.1120m/z 225.1120 6.63 2130.8005 2256.2145 2163.6214 2176.9230 2163.4080 2176.5193 6.63_295.1279m/z 295.1279 6.63 1620.7409 1821.4027 1824.8545 1769.2215 1798.1773 1757.4757 C18H20N2S Methdilazine 774910 MEDIUM 6.63_332.0107m/z 332.0107 6.63 341.5491 253.6174 306.3160 270.0520 275.7956 241.5345 6.63_337.0879m/z 337.0879 6.63 958.7147 987.4222 949.9405 931.8658 951.9067 944.9941 6.63_373.1117m/z 373.1117 6.63 4444.5327 4941.8164 4652.2915 4737.6550 4746.1668 4848.7322 6.63_394.0923m/z 394.0923 6.63 3817.3785 4205.1706 4002.9442 3961.1667 4012.3381 4081.6673 6.63_431.2452m/z 431.2452 6.63 532.8816 679.1209 682.3316 632.4866 664.1179 676.3621 6.63_73.0121m/z 73.0121 6.63 131.1777 132.8514 112.4924 129.4185 120.4577 132.9310 6.64_119.0494m/z 119.0494 6.64 4197.1438 4538.1572 4387.4780 4281.4125 4381.1122 4470.7071 C8H10O2 Tyrosol HMDB04284 MEDIUM 6.64_199.0066m/z 199.0066 6.64 29420.0568 31398.6102 30744.7360 29818.6648 30776.8659 31085.9832 6.64_319.0476m/z 319.0476 6.64 369.5753 476.1948 460.6798 426.0216 457.7532 462.7847 6.64_324.0615m/z 324.0615 6.64 1938.1880 2059.6579 2047.5702 1925.6640 2066.9156 2052.3805 6.64_401.1735m/z 401.1735 6.64 6577.0712 7487.8853 7010.8747 6928.7190 7000.3207 7100.1093 6.64_79.9578m/z 79.9578 6.64 78.2617 87.4284 88.9650 92.3556 96.0721 90.2470 6.65_139.0755m/z 139.0755 6.65 270.9724 306.6639 267.4387 304.6967 278.2212 287.4757 6.65_147.0396m/z 147.0396 6.65 699.8393 846.8204 729.0179 769.2236 795.4395 772.7567 6.65_181.0856m/z 181.0856 6.65 265.6996 352.6956 364.2499 321.7779 342.6659 363.5304 C6H10N6O Dacarbazine Dacarbazine 4305 MEDIUM 6.65_183.0652m/z 183.0652 6.65 1716.5888 1861.2930 1801.3303 1739.2717 1759.0182 1793.4755 6.65_205.0478m/z 205.0478 6.65 1430.9756 1568.3174 1415.1230 1403.7134 1343.8647 1352.4973 6.65_218.1139n 217.1069 6.65 5445.4406 6162.7266 5534.1961 5621.2239 5778.0447 5745.4380 6.65_232.9939m/z 232.9939 6.65 5219.2759 5587.5221 5531.2078 5314.2082 5380.9265 5486.5689 6.65_240.0943n 239.0861 6.65 2233.0942 2415.8311 2368.3162 2231.8878 2339.6371 2303.6877 6.65_469.1623m/z 469.1623 6.65 2311.6722 2465.0576 2286.1321 2312.5545 2329.0783 2302.0675 6.65_471.1785m/z 471.1785 6.65 2530.2487 2748.2804 2587.5350 2615.7740 2662.9165 2648.7252 6.65_548.2331m/z 548.2331 6.65 1082.0895 1280.3885 1115.7783 1185.1107 1215.8032 1221.7050 6.66_229.1060m/z 229.1060 6.66 1027.6306 1143.8398 1161.8558 1096.8922 1044.1590 1103.0420 6.66_273.0396m/z 273.0396 6.66 2347.1959 2450.7074 2429.9894 2352.7110 2464.1060 2505.4967 6.66_295.0223m/z 295.0223 6.66 5603.4764 6189.1874 5816.5433 5693.2203 5494.3527 5573.2119 6.66_322.0906m/z 322.0906 6.66 3067.4825 3240.6190 3126.0685 3150.2130 3164.6360 3169.0115 6.66_541.2089m/z 541.2089 6.66 528.3852 637.9594 616.0676 596.1181 641.3632 614.3095 6.66_558.1099m/z 558.1099 6.66 1584.0146 1851.9344 1723.9068 1733.4821 1827.2334 1752.2813 6.67_195.0652m/z 195.0652 6.67 5876.3769 6492.7436 6160.4205 5913.7455 6104.4263 6272.6224 6.67_330.9287m/z 330.9287 6.67 356.7752 419.1660 361.8288 326.5305 370.5390 374.6597 6.68_163.0388m/z 163.0388 6.68 1136.8226 1175.8703 1181.1417 1143.7094 1155.8326 1164.2030 C9H10O4 Isohomovanillic acid HMDB00333 HIGH 6.68_354.0803m/z 354.0803 6.68 2467.0275 2617.7901 2520.8632 2512.6166 2624.5287 2551.3992 6.68_364.1687m/z 364.1687 6.68 733.0369 818.4862 760.1313 778.9785 795.0313 780.6576 6.69_201.0599m/z 201.0599 6.69 456.9077 510.3903 486.9717 513.1067 579.4036 506.2113 6.69_291.0243m/z 291.0243 6.69 938.1038 965.8767 941.5618 885.8514 994.2188 918.1735 6.69_347.1321m/z 347.1321 6.69 12668.2374 13525.5935 12991.8731 12962.1517 13129.1890 13171.6479 6.71_208.0606m/z 208.0606 6.71 731.5744 814.6936 713.5369 763.7672 790.7705 740.6489 6.71_215.0910m/z 215.0910 6.71 2516.3302 2678.3008 2589.5457 2509.4547 2566.8083 2566.4497 6.71_299.0382m/z 299.0382 6.71 1253.5447 1308.3349 1296.1433 1233.6738 1247.8724 1262.8072 6.71_343.0873m/z 343.0873 6.71 1680.1560 1813.9557 1675.0056 1748.1514 1753.4344 1736.7940 6.71_367.1018m/z 367.1018 6.71 6371.8089 7129.9319 6609.1628 6654.0123 6805.3901 6759.4090 6.71_442.0862m/z 442.0862 6.71 2161.1574 2464.1217 2322.0626 2329.9606 2386.3438 2408.3048 6.71_452.1148m/z 452.1148 6.71 6791.5938 7227.6720 7002.2719 7121.5654 7070.0211 7102.9476 6.72_173.0478m/z 173.0478 6.72 829.8137 926.0594 830.5754 872.5823 902.5252 867.2227 6.72_275.1020m/z 275.1020 6.72 3266.8566 3443.4251 3298.4839 3284.6122 3359.8932 3255.5614 6.72_377.1438m/z 377.1438 6.72 12897.5270 14424.5181 13291.2848 13667.4751 14123.1103 13717.1002 6.73_215.1276m/z 215.1276 6.73 479.4832 509.4151 469.2589 510.2954 487.9322 485.9067 6.73_245.0477m/z 245.0477 6.73 6859.7995 7803.0317 7161.4688 7079.4660 7256.4663 7245.9879 6.73_259.1174m/z 259.1174 6.73 3887.6128 4230.2392 3988.1231 3962.0507 3957.7030 4019.7616 6.73_285.1311m/z 285.1311 6.73 1090.6643 1150.5895 1070.4644 1151.0442 1064.3173 1002.6680 6.73_333.0579m/z 333.0579 6.73 427.1793 458.0168 431.1591 426.9163 402.8161 447.6363 6.73_489.1349m/z 489.1349 6.73 2507.2696 2833.4063 2583.1864 2589.2574 2559.4190 2564.1198 6.74_206.0805m/z 206.0805 6.74 1348.9630 1504.0318 1389.2980 1430.1755 1483.1923 1436.8655 6.74_336.0388m/z 336.0388 6.74 805.5165 744.9284 733.1372 712.7323 743.5085 794.3436 6.74_403.0652m/z 403.0652 6.74 1881.3067 2159.0932 2011.5277 1992.3121 2075.6398 2025.3257 6.74_88.0407m/z 88.0407 6.74 138.1912 142.9686 138.9336 144.2045 155.0896 141.6536 C3H7NO2 Ethyl carbamate 17967 MEDIUM 6.74_924.3583m/z 924.3583 6.74 714.1905 1064.0398 810.8041 863.0221 772.9121 886.3598 6.76_227.0003m/z 227.0003 6.76 347.1329 362.4858 341.8334 351.9244 362.5695 333.2670 6.76_239.9022m/z 239.9022 6.76 309.4571 190.5033 255.3978 221.7709 230.9640 220.5738 6.77_122.0366m/z 122.0366 6.77 293.3307 359.9481 294.5741 279.3771 336.7736 318.5550 6.77_137.0603m/z 137.0603 6.77 3012.3265 3199.4596 3067.7238 3086.1157 3234.8036 3222.1783 C8H10O2 Tyrosol HMDB04284 MEDIUM 6.77_172.0974m/z 172.0974 6.77 780.3566 789.8373 805.1778 843.0460 879.7486 862.1673 C8H15NO3 Swainsonine MEDIUM 6.77_217.0173m/z 217.0173 6.77 33705.0020 37276.3660 35190.8106 35363.7342 37922.4273 37073.9692 6.77_281.1121m/z 281.1121 6.77 9230.4370 9728.5507 9398.7126 9422.6102 9848.3995 9722.6120 6.77_497.2349m/z 497.2349 6.77 767.3605 880.9539 898.8151 845.5695 923.6202 933.4541 6.78_127.0510m/z 127.0510 6.78 167.7716 176.3177 154.9362 176.8155 163.3596 167.9907 6.78_295.1282m/z 295.1282 6.78 5183.1956 5664.9192 5358.2160 5533.6785 5703.3489 5702.6210 C18H20N2S Methdilazine 774910 MEDIUM 6.78_373.1125m/z 373.1125 6.78 4647.4796 5054.4352 4816.5267 4865.9920 4924.8406 4925.6750 6.78_413.1454m/z 413.1454 6.78 22751.7660 25535.7575 23650.6906 24026.0757 24817.4112 24645.3380 6.78_482.2039n 481.1302 6.78 3146.3045 3245.9421 3146.5098 3227.6705 3321.9986 3350.7757 6.78_79.9578m/z 79.9578 6.78 210.2737 221.5578 232.4833 211.3871 217.2898 210.5893 6.79_158.0603m/z 158.0603 6.79 1254.0867 1393.4829 1265.5598 1299.2041 1315.5796 1259.4996 6.79_334.0260m/z 334.0260 6.79 551.3884 427.0318 531.2869 524.8042 484.0121 456.6627 6.80_130.0677m/z 130.0677 6.80 134.0780 146.9359 125.0126 126.5800 153.8422 155.1892 6.80_142.0653m/z 142.0653 6.80 250.1114 333.4653 274.9175 271.5261 282.2779 292.9807 6.80_171.1012m/z 171.1012 6.80 1255.3344 1297.0988 1226.5421 1264.8302 1287.0168 1324.7713 6.80_205.0728n 204.0661 6.80 8631.5749 9180.4203 8735.7726 8820.5634 9100.1306 8983.6561 C11H11NO3 o-(2-Propynyloxy)phenyl methylcarbamate MEDIUM 6.80_284.0274m/z 284.0274 6.80 1458.4038 1511.0268 1473.0958 1382.9701 1469.5715 1385.6007 6.80_294.0369m/z 294.0369 6.80 628.1856 608.8626 627.4517 558.1087 592.4260 579.1744 6.80_301.0383m/z 301.0383 6.80 1602.6623 1650.5147 1630.4013 1634.8947 1636.2059 1588.9242 6.80_321.1446m/z 321.1446 6.80 726.0228 786.7844 738.8000 763.0815 753.2934 763.6704 6.80_331.1317m/z 331.1317 6.80 3209.5728 3320.8692 3208.0372 3223.5279 3144.3034 3163.9058 6.80_337.1406m/z 337.1406 6.80 437.1137 438.8091 425.8400 440.5200 405.7290 487.2836 6.80_425.0926m/z 425.0926 6.80 953.5443 1025.6077 1025.2935 973.0805 1008.6556 1022.9352 6.81_140.1072m/z 140.1072 6.81 308.2316 372.9222 318.6589 338.4275 375.1411 376.0594 6.81_179.0701m/z 179.0701 6.81 769.7669 898.7053 789.8284 837.6591 806.8013 833.7768 6.81_184.0975m/z 184.0975 6.81 18689.8967 20001.9711 18905.3297 19075.3791 19657.5080 19465.9920 6.81_229.1439m/z 229.1439 6.81 83.5984 107.2841 89.6473 99.6619 91.5219 91.5380 6.81_252.0840m/z 252.0840 6.81 2170.5015 2010.1675 2077.7036 2043.8634 2111.0104 2034.6348 6.81_259.0273m/z 259.0273 6.81 6722.6905 7351.7359 7044.5167 6979.5807 7112.6532 6971.8390 6.81_281.9890m/z 281.9890 6.81 1217.2867 1255.3696 1181.0309 1152.3650 1269.9962 1182.2892 6.81_287.0247m/z 287.0247 6.81 797.6693 838.8973 813.4845 744.5924 790.8502 649.4787 6.81_314.0541m/z 314.0541 6.81 1658.6511 1558.7359 1576.3182 1627.6810 1576.2538 1602.8216 6.81_329.0229m/z 329.0229 6.81 1085.0495 1146.9115 1006.3819 942.5386 850.0270 850.3374 6.81_335.1307m/z 335.1307 6.81 2695.1882 2889.6907 2742.4146 2759.4140 2814.2298 2729.2728 6.81_399.1529m/z 399.1529 6.81 8000.1401 8691.1437 8119.6308 8282.4890 8499.6076 8272.2484 6.81_489.2103m/z 489.2103 6.81 2149.2781 2329.9340 2321.4011 2314.8699 2336.4029 2307.6641 6.81_74.0255m/z 74.0255 6.81 514.8390 546.6235 520.3037 553.8948 539.9008 546.6794 C2H5NO2 Glycine Glycine 15428 MEDIUM 6.82_159.1016m/z 159.1016 6.82 171.6187 202.5397 193.2947 201.3450 218.7460 204.4506 6.82_401.1777m/z 401.1777 6.82 6622.9433 7259.2237 6873.0105 6911.4301 7105.4219 7017.8248 6.82_557.0595m/z 557.0595 6.82 6619.5126 7653.9186 6954.9781 7030.2948 7113.6889 7177.7388 6.82_579.0436m/z 579.0436 6.82 1983.9498 2144.6063 2118.8454 2035.3974 2078.8612 2077.0698 6.82_703.2167m/z 703.2167 6.82 2127.5611 2487.9745 2292.2942 2313.0468 2391.0553 2439.8475 6.83_121.0647m/z 121.0647 6.83 107.7853 106.7244 94.2409 100.5953 96.4964 89.7123 C8H10O "2,6-Dimethylphenol" MEDIUM 6.83_202.0271m/z 202.0271 6.83 1241.8426 1299.6935 1229.6524 1131.5424 1192.5993 1180.3446 6.84_187.0757m/z 187.0757 6.84 737.9045 840.0696 755.0282 763.2444 778.2088 773.3382 6.84_225.1103m/z 225.1103 6.84 834.0864 788.1565 744.2087 712.1106 651.1412 670.4751 6.84_257.0167m/z 257.0167 6.84 1423.8149 1498.9424 1397.8901 1398.0186 1480.8624 1368.5009 6.84_261.1328m/z 261.1328 6.84 560.1629 550.4859 524.7141 512.9667 586.0199 532.2014 6.84_313.0916m/z 313.0916 6.84 2945.1924 3135.7749 3052.3724 3053.1662 3230.8158 3159.9497 6.85_149.0596m/z 149.0596 6.85 2073.0054 2338.5275 2123.2562 2054.8849 2183.3105 2185.0781 6.85_177.0495m/z 177.0495 6.85 2008.7195 2187.1127 2093.5589 2075.7218 2152.6445 2119.2162 6.85_192.0654m/z 192.0654 6.85 6274.5173 6385.7642 6251.6346 6075.5963 6387.4499 6208.5964 6.85_229.0169m/z 229.0169 6.85 11859.0287 12803.1616 12144.0747 11953.6788 12522.1345 12195.5263 6.85_254.5727m/z 254.5727 6.85 98.4114 110.1372 113.7082 137.3315 121.4177 126.2257 6.85_317.0708m/z 317.0708 6.85 1427.3532 1492.2659 1493.0534 1433.2180 1437.3549 1462.6720 6.85_322.0308m/z 322.0308 6.85 2005.2886 1978.9728 1921.9168 1970.5994 2041.7490 1935.2600 6.85_329.0693m/z 329.0693 6.85 3370.4982 3726.3828 3567.2409 3492.2699 3627.2826 3774.7790 6.85_333.0572m/z 333.0572 6.85 372.8127 355.9146 335.5435 349.5599 325.0270 382.7765 6.85_361.1458m/z 361.1458 6.85 5956.2429 6530.0187 6102.8282 6089.9743 6270.2707 6236.7732 6.85_647.2729m/z 647.2729 6.85 1938.1004 2309.7125 2082.0639 2142.9160 2258.6611 2167.3217 6.86_215.0913m/z 215.0913 6.86 4380.0112 4712.8544 4513.3344 4505.7339 4577.7576 4443.7474 6.86_221.0765m/z 221.0765 6.86 920.1893 940.7543 922.1321 886.3773 880.1288 888.8749 6.86_254.0712m/z 254.0712 6.86 2056.9225 2185.5478 2140.3500 2167.3536 2221.8328 2063.2849 6.86_343.1375m/z 343.1375 6.86 2990.9196 3094.4944 3052.1200 3049.0834 3120.3949 3115.9486 6.86_464.9403m/z 464.9403 6.86 340.9897 368.8535 342.4014 339.8806 375.2142 333.8249 6.86_543.0972m/z 543.0972 6.86 6404.2724 6658.9404 6499.1075 6474.7686 6603.6507 6571.4720 6.86_633.2940m/z 633.2940 6.86 1105.9024 1353.4995 1250.4143 1265.0305 1347.8764 1302.0029 6.87_153.0910m/z 153.0910 6.87 223.2169 245.2623 237.8514 261.1359 253.0193 245.6937 6.87_155.0704m/z 155.0704 6.87 225.4130 250.4012 262.5264 232.7088 256.6227 262.4130 C8H14O4 Suberic acid Suberic acid HMDB00893 MEDIUM 6.87_219.0650m/z 219.0650 6.87 1023.8480 1070.1111 1027.9475 974.9699 1097.0116 1013.9288 6.87_237.0728m/z 237.0728 6.87 3641.2967 3666.1240 3442.3111 3444.5858 3459.3472 3358.2997 6.87_245.9760m/z 245.9760 6.87 273.7048 257.3800 253.9649 233.2083 275.6266 263.8400 6.87_273.0426m/z 273.0426 6.87 8228.8096 8588.1056 8358.6015 8223.2543 8532.0822 8507.9436 6.87_297.0420m/z 297.0420 6.87 7007.2976 7243.1108 7050.9769 7018.9566 7278.7532 7053.7215 6.87_297.0973m/z 297.0973 6.87 8718.7245 9255.8620 9089.1545 8954.2573 9036.6517 9087.8832 6.87_311.1600m/z 311.1600 6.87 319.6880 337.3138 276.5881 292.1813 288.8597 297.9551 6.87_365.0899m/z 365.0899 6.87 5111.1322 5468.2850 5173.4758 5254.1815 5244.3861 5225.7349 6.87_365.1794m/z 365.1794 6.87 3454.6340 3760.0578 3626.1698 3674.0189 3696.9152 3616.5862 C23H28O5 "6,7-Dihydroxybergamottin" MEDIUM 6.88_134.0290m/z 134.0290 6.88 841.7502 912.0268 890.1645 852.1141 878.9861 863.0134 C4H9NO2S Homocysteine Homocysteine 17230 MEDIUM 6.88_152.0105m/z 152.0105 6.88 192.9785 230.1795 197.3194 177.8699 215.9255 189.5462 6.88_178.0137m/z 178.0137 6.88 1136.1513 1301.7843 1218.4941 1212.4106 1243.5162 1284.0119 6.88_181.0495m/z 181.0495 6.88 555.9761 588.3718 554.3352 552.9439 598.1999 541.1429 6.88_248.9990m/z 248.9990 6.88 3309.0064 3357.7686 3231.5711 3235.4578 3262.7591 3140.7259 6.89_209.0799m/z 209.0799 6.89 1678.3580 1877.6432 1721.7601 1732.2908 1713.1098 1737.6966 6.89_229.1062m/z 229.1062 6.89 452.0779 404.8038 380.4766 422.7188 408.8214 402.0133 6.89_289.0377m/z 289.0377 6.89 3050.1202 3387.1092 3022.4498 3034.6587 3159.1995 2982.6299 6.89_311.0185m/z 311.0185 6.89 420.7940 453.3202 399.6596 388.5677 462.7199 417.7011 6.89_467.1239m/z 467.1239 6.89 9132.1486 9592.4722 9152.8216 9211.5067 9288.9389 9268.0400 6.89_747.2077m/z 747.2077 6.89 3131.8462 3778.9549 3420.7880 3550.7206 3565.8660 3627.1349 6.90_108.0213m/z 108.0213 6.90 129.1499 127.2449 125.7177 121.0440 133.6858 115.3130 6.90_135.0440m/z 135.0440 6.90 1305.5665 1460.9196 1327.7886 1352.9500 1398.7750 1398.9400 6.90_285.1387m/z 285.1387 6.90 2496.2880 2613.0818 2586.8948 2496.4940 2609.2617 2584.0874 6.90_292.1542m/z 292.1542 6.90 4621.5605 5312.2760 4743.1538 4465.3239 4537.6810 4269.6907 C17H19N5 Anastrozole Anastrozole 2704 MEDIUM 6.90_372.1115m/z 372.1115 6.90 82431.0817 92718.6948 85750.6166 85887.1954 91204.6102 88759.3843 6.90_425.1627m/z 425.1627 6.90 5302.8930 5706.8929 5451.4585 5498.8364 5637.3642 5661.0233 6.90_441.1901m/z 441.1901 6.90 10935.9462 12078.3164 11332.6866 11434.3884 11785.6357 11670.9722 C25H32O8 Aurovertin B MEDIUM 6.90_463.1715m/z 463.1715 6.90 3335.4662 3543.3545 3436.1278 3446.1990 3577.6578 3438.7431 6.90_897.3368m/z 897.3368 6.90 786.4978 1227.8868 1077.9541 953.7694 1128.0442 1078.5800 6.91_123.0446m/z 123.0446 6.91 194.4350 190.0197 171.0838 173.7132 189.7570 164.6539 C7H8O2 4-Methylcatechol 4-Methylcatechol HMDB00873 MEDIUM 6.91_129.0539m/z 129.0539 6.91 99.9314 132.4914 104.7134 121.4831 124.5808 121.5556 6.91_157.0859m/z 157.0859 6.91 664.8836 643.7774 617.3486 624.7019 633.7689 635.4591 6.91_268.0753m/z 268.0753 6.91 1014.1049 1051.0577 1012.5896 1003.7112 1054.4612 997.5943 6.91_379.1016m/z 379.1016 6.91 5201.6244 5605.0692 5347.1954 5375.6313 5491.2274 5437.1378 6.92_147.0424m/z 147.0424 6.92 267.3918 310.3674 293.1435 297.0164 343.5888 321.9093 6.92_166.0598m/z 166.0598 6.92 322.5326 350.9291 334.6038 308.4989 326.7585 311.6653 6.92_206.0808m/z 206.0808 6.92 2754.5379 3056.8743 2780.4539 2810.6078 2956.2180 2854.7246 C11H13NO3 N-Acetyl-L-phenylalanine N-Acetylphenylalanine HMDB00512 MEDIUM 6.92_244.0934n 225.0756 6.92 3747.6962 3763.0827 3542.3081 3600.4316 3817.9626 3741.4095 6.92_246.0758m/z 246.0758 6.92 1997.3715 2116.8620 2047.4999 2015.6992 2052.4568 2036.6031 6.92_286.0710m/z 286.0710 6.92 1556.8225 1596.3810 1539.9546 1526.2133 1586.3141 1601.3305 6.92_288.1200m/z 288.1200 6.92 1272.3350 1285.7336 1270.2512 1199.5674 1210.4141 1233.2255 6.92_293.0623m/z 293.0623 6.92 422.5339 401.1516 418.2726 391.8719 405.7949 420.3071 6.92_317.0344m/z 317.0344 6.92 987.2902 1015.9668 908.3866 945.1066 881.7207 954.2188 6.92_368.0796m/z 368.0796 6.92 12015.5997 12977.4887 12390.7879 12100.5325 12351.8368 12147.4290 6.92_427.2157m/z 427.2157 6.92 14284.7363 15366.9905 14618.6150 14892.2395 15156.3572 15118.9771 6.92_530.1575m/z 530.1575 6.92 5966.7886 6465.2220 6122.4039 6254.9961 6479.7908 6436.9020 6.93_120.0451m/z 120.0451 6.93 877.9461 898.6490 870.8277 888.5927 920.5767 907.1878 6.93_153.0541m/z 153.0541 6.93 176.5244 196.5242 181.3684 165.1637 193.5112 180.5523 6.93_213.0754m/z 213.0754 6.93 5105.0417 5226.4506 5087.9808 5076.0159 5183.8810 5135.2405 6.93_248.5502m/z 248.5502 6.93 157.5858 180.5475 169.3594 181.5758 181.8245 171.0238 6.93_283.0270m/z 283.0270 6.93 10400.2666 11334.4360 10408.7244 10552.2734 10836.8911 10746.7964 C15H10O7 Quercetin Quercetin 16243 MEDIUM 6.94_169.0859m/z 169.0859 6.94 706.4132 750.1531 743.9932 726.9568 769.3028 739.1467 C9H16O4 Azelaic Acid Azelaic acid 48131 MEDIUM 6.94_235.0580m/z 235.0580 6.94 2082.8422 2236.6401 2062.7953 2071.6767 2060.5925 2085.1292 6.94_271.0307m/z 271.0307 6.94 2945.9411 2839.0250 2863.7430 2748.2493 2954.9717 2873.7027 6.94_303.0577m/z 303.0577 6.94 1498.9096 1550.9256 1443.8913 1395.3048 1473.3468 1428.4845 6.94_335.0214m/z 335.0214 6.94 1566.6039 1488.4836 1575.6444 1474.8819 1532.5257 1509.5731 6.94_345.1545m/z 345.1545 6.94 48148.3115 52921.7007 49556.5306 50055.6642 51737.7983 51538.6921 6.94_413.1447m/z 413.1447 6.94 4473.7613 4506.6330 4554.4281 4549.3650 4825.5979 4852.9542 6.94_475.1330m/z 475.1330 6.94 12493.1238 13029.4413 12589.1364 12653.7585 12895.7680 12807.5398 6.94_557.1352m/z 557.1352 6.94 3799.3811 3979.7156 3831.6461 3857.9440 4004.3739 3978.0904 6.94_691.3142m/z 691.3142 6.94 629.0775 1124.5710 858.7750 880.6337 905.1772 922.5161 6.95_107.0496m/z 107.0496 6.95 393.5023 402.8725 389.5253 371.6660 384.0833 374.9918 C7H8O o-Cresol 28054 MEDIUM 6.95_151.0390m/z 151.0390 6.95 2600.0173 2618.4536 2564.9150 2570.7478 2635.8148 2620.3344 C8H8O3 Methylparaben Methylparaben HMDB32572 99-76-3 HIGH 6.95_151.0752m/z 151.0752 6.95 346.1061 375.6194 339.1424 374.2689 342.8841 350.2479 6.95_211.0452m/z 211.0452 6.95 753.1856 782.5428 766.6968 731.2190 784.2056 745.3570 6.95_215.1275m/z 215.1275 6.95 1496.6697 1624.7073 1514.4909 1479.1957 1443.9978 1480.1663 6.95_219.0259m/z 219.0259 6.95 983.3387 806.9924 936.2436 940.0271 883.3923 817.7669 6.95_259.1170m/z 259.1170 6.95 11345.4782 11685.6011 11422.6582 11330.4499 11507.6258 11502.5395 6.95_280.9966m/z 280.9966 6.95 1101.5912 1001.6445 1083.0109 1014.4507 1001.5353 993.2058 6.95_287.0208m/z 287.0208 6.95 947.5654 978.6590 944.1059 878.8214 918.9840 949.7697 6.95_288.9013m/z 288.9013 6.95 435.2465 309.3673 363.9084 358.6489 327.6094 324.5292 6.95_290.9993m/z 290.9993 6.95 721.1793 805.4327 728.0125 726.2718 759.4809 778.7540 6.95_314.0765m/z 314.0765 6.95 1439.9589 1392.0110 1365.8769 1393.1983 1443.7361 1412.3422 6.95_409.1118m/z 409.1118 6.95 4096.7324 4319.4214 4130.1027 4132.2696 4256.5269 4174.9246 6.95_519.1655m/z 519.1655 6.95 2796.2548 2977.5872 2833.4494 2812.0080 2969.0709 2839.1926 6.95_537.1888m/z 537.1888 6.95 2419.8556 2649.5907 2494.1235 2470.1845 2517.7560 2518.6380 6.95_93.0348m/z 93.0348 6.95 724.5982 757.9059 758.7879 765.3651 752.5811 765.4612 C6H8O2 "(2E,4E)-2,4-Hexadienoic acid" 38358 HIGH 6.96_282.0996m/z 282.0996 6.96 700.4267 689.2658 716.1962 654.6332 722.9503 714.1408 6.96_335.1325m/z 335.1325 6.96 2538.6037 2842.0508 2643.3590 2596.0518 2720.4194 2688.2766 6.96_340.0576m/z 340.0576 6.96 2269.0845 2410.5378 2276.9139 2315.0464 2420.6659 2343.6106 6.96_399.1624m/z 399.1624 6.96 4444.3436 4802.9846 4418.0969 4432.2511 4664.5616 4608.8523 6.96_435.1350m/z 435.1350 6.96 3570.8849 3807.7022 3614.3090 3648.8605 3753.4659 3680.4622 6.98_208.0658m/z 208.0658 6.98 693.0536 780.1595 746.5368 704.2371 752.8218 704.9445 6.98_74.0255m/z 74.0255 6.98 433.0078 458.3436 460.8355 450.9949 463.0153 456.4407 C2H5NO2 Glycine Glycine 15428 MEDIUM 6.99_119.0494m/z 119.0494 6.99 93.1696 85.1994 89.3640 99.8537 97.1707 101.8803 C8H10O2 2-Phenoxyethanol 64275 MEDIUM 6.99_227.0005m/z 227.0005 6.99 925.5012 998.6431 937.0726 895.7709 917.3611 879.0198 6.99_295.0812m/z 295.0812 6.99 5920.1967 6254.9590 5809.9905 5916.5224 6058.9865 6022.3152 6.99_327.1013m/z 327.1013 6.99 4279.9919 4354.3879 4216.1822 4256.9693 4304.6206 4313.6936 6.99_363.0674m/z 363.0674 6.99 621.3793 568.7729 575.2815 611.2199 590.1940 621.3443 6.99_437.1355m/z 437.1355 6.99 803.4381 855.4010 817.0467 831.6157 846.2520 834.1839 7.00_144.0449m/z 144.0449 7.00 1303.1280 1283.3260 1297.4032 1295.3355 1311.7837 1326.0212 7.00_220.0938m/z 220.0938 7.00 2045.2826 2239.3031 2012.3961 2029.6961 2114.0623 2080.8669 7.00_261.0324m/z 261.0324 7.00 2181.5193 2274.5693 2162.5324 2129.0274 2203.4610 2152.3747 7.00_396.1241m/z 396.1241 7.00 12212.4969 13206.2891 12417.0563 12487.4420 12808.2639 12743.1480 7.00_421.1399m/z 421.1399 7.00 2416.0534 2601.6065 2392.8575 2386.4900 2444.1249 2491.0449 7.01_244.1177m/z 244.1177 7.01 329.9042 352.7931 370.5704 323.2961 315.4088 345.4732 7.01_253.0708m/z 253.0708 7.01 1381.2728 1445.9254 1358.8914 1364.0698 1402.6959 1384.7079 7.01_269.0134m/z 269.0134 7.01 338.1240 381.0937 331.5545 321.7920 388.9926 305.6804 7.01_401.1654m/z 401.1654 7.01 10612.2216 11867.1369 10941.3368 10822.4659 11316.0526 11257.2633 7.02_116.0495m/z 116.0495 7.02 314.5131 336.8218 329.5477 323.5219 337.0556 316.8118 C8H7N Benzeneacetonitrile 25979 MEDIUM 7.02_121.0290m/z 121.0290 7.02 92.9605 97.7573 78.6439 95.0179 95.6092 94.8611 7.02_121.0647m/z 121.0647 7.02 161.7872 161.4518 153.7353 168.0897 172.2882 168.5244 C8H10O "2,6-Dimethylphenol" MEDIUM 7.02_160.0455m/z 160.0455 7.02 1350.2096 1419.8107 1387.4063 1376.3828 1366.3891 1353.0253 7.02_201.0214m/z 201.0214 7.02 3791.3735 4034.9928 3669.8747 3680.2151 3779.4406 3813.6732 7.03_111.0809m/z 111.0809 7.03 628.3994 686.0208 668.2802 622.8914 659.1993 648.9084 C7H14O2 Heptanoic acid Heptylic acid 45571 MEDIUM 7.03_173.0808m/z 173.0808 7.03 3927.7862 4265.2696 3904.6061 3919.7901 4119.8996 4068.4963 C8H14O4 Suberic acid Suberic acid HMDB00893 HIGH 7.03_257.0339m/z 257.0339 7.03 1477.2939 1404.8836 1354.4378 1353.9044 1416.2523 1324.5065 7.03_301.0373m/z 301.0373 7.03 759.6015 760.4794 693.2141 740.4706 749.3959 733.9474 7.03_330.1194m/z 330.1194 7.03 2257.9339 2276.7313 2264.3001 2186.3136 2257.1428 2255.0661 7.03_521.1887m/z 521.1887 7.03 21769.8881 23480.5176 22504.1123 22461.8299 22785.9067 22963.3754 7.03_589.1801m/z 589.1801 7.03 1150.8059 1224.7444 1215.0366 1219.3203 1194.7904 1193.0900 7.04_245.0920m/z 245.0920 7.04 7777.1071 8348.7046 7764.8914 7752.8309 7930.5049 7883.7212 7.04_267.0769m/z 267.0769 7.04 2768.1983 2800.9725 2670.4254 2615.6978 2607.1405 2667.2268 7.04_335.0636m/z 335.0636 7.04 1701.5029 1701.0590 1673.0738 1655.6895 1722.2111 1654.5897 7.05_352.0833m/z 352.0833 7.05 2955.3687 3064.7091 2896.7131 2897.9959 2994.1147 2952.8792 7.05_469.1342m/z 469.1342 7.05 4934.7954 5338.2078 4983.7080 5079.1480 5208.2587 5195.0588 7.06_177.0532m/z 177.0532 7.06 488.1371 548.9203 497.6043 472.1873 476.1143 509.3601 7.06_240.1196m/z 240.1196 7.06 509.2726 598.1140 545.5056 561.4807 570.7280 584.5580 7.06_250.1029m/z 250.1029 7.06 4067.3054 4332.8549 4014.5381 4014.1994 4114.1072 4060.5666 7.06_349.0697m/z 349.0697 7.06 2413.1114 2522.2284 2455.9591 2335.8339 2485.3847 2411.3221 7.07_128.0349m/z 128.0349 7.07 200.0015 209.7375 200.6837 197.2628 199.3807 206.5576 C5H9NO4 L-Glutamic acid Glutamic acid 16015 MEDIUM 7.07_146.0684n 145.0608 7.07 8388.6178 9127.8675 8587.2167 8611.0617 8827.1389 8735.2550 C5H10N2O3 L-Glutamine Glutamine 18050 HIGH 7.07_197.1170m/z 197.1170 7.07 350.1954 397.7944 400.0253 403.7102 394.9963 416.3910 7.07_202.9590m/z 202.9590 7.07 176.6116 127.0968 129.1809 133.9120 120.2932 114.8063 7.07_255.1345m/z 255.1345 7.07 41819.5263 45254.3749 42627.9562 43187.0741 44671.3354 44451.5900 7.07_323.1206m/z 323.1206 7.07 2666.6390 2406.8834 2587.7270 2486.8485 2440.4274 2521.9990 7.07_354.0652m/z 354.0652 7.07 6153.7538 6238.8456 6009.6610 6108.2312 6197.4166 6170.8604 7.07_389.0001m/z 389.0001 7.07 317.7589 353.2653 320.8764 340.9185 341.7813 336.3612 7.07_390.9980m/z 390.9980 7.07 374.5832 467.4504 368.6917 380.9764 395.1747 397.8739 7.07_533.2560m/z 533.2560 7.07 1409.0705 1693.0672 1448.9319 1511.0302 1483.0823 1558.8928 7.08_359.1329m/z 359.1329 7.08 18448.3426 20444.3991 19098.6364 19365.2851 19706.2038 19744.5150 7.08_407.1245m/z 407.1245 7.08 3040.0517 3176.0832 3045.9612 3046.6287 3026.3036 3048.6146 7.08_427.1257m/z 427.1257 7.08 5049.2510 5419.5615 5152.7167 5151.5252 5232.0615 5196.5688 7.08_653.1354m/z 653.1354 7.08 2666.9340 3186.2403 2820.4858 2909.2535 2944.1226 2897.2038 7.09_196.0241m/z 196.0241 7.09 2102.1201 1616.3681 1824.1519 1915.8180 1830.0131 1810.2818 7.09_202.1186n 201.1127 7.09 20894.8523 22423.7948 21022.4905 21650.5257 22273.9163 21857.6839 C10H18O4 Sebacic acid Sebacic acid 41865 MEDIUM 7.09_274.0495n 273.0064 7.09 5633.6350 6001.1787 5598.8361 5604.8329 5883.0434 5816.4970 7.09_322.0178n 321.0662 7.09 3528.2988 3620.2533 3343.0645 3398.4555 3491.4877 3481.3772 7.09_336.9764m/z 336.9764 7.09 848.0742 798.4360 785.5937 776.4677 861.2411 737.8667 7.09_338.9733m/z 338.9733 7.09 445.9787 516.1185 438.7535 497.9353 544.6576 485.2025 7.09_498.2513n 497.2135 7.09 3609.8446 3967.0429 3779.9845 3753.8216 3812.3695 3875.4295 7.10_113.0601m/z 113.0601 7.10 363.4117 380.9698 355.2198 336.9975 375.7500 349.9290 C6H10O2 3-methyl-4-pentenoic acid MEDIUM 7.10_133.0264m/z 133.0264 7.10 268.6071 301.5572 290.5685 313.2249 314.4486 295.3680 7.10_140.1193n 139.1120 7.10 645.4507 702.0763 650.9516 650.9514 685.3064 690.2556 C9H16O 2-Nonenal MEDIUM 7.10_156.1142n 155.1065 7.10 567.9471 532.4487 525.5295 521.0398 539.7440 532.6059 C9H16O2 4-Hydroxynonenal 58968 HIGH 7.10_157.1223m/z 157.1223 7.10 168.9479 189.9034 188.9712 206.9247 218.3101 191.6258 C9H18O2 Isoamyl butyrate MEDIUM 7.10_235.0550m/z 235.0550 7.10 1779.9552 1795.4336 1791.6663 1788.2849 1852.3569 1789.0274 7.10_269.0994m/z 269.0994 7.10 3102.6867 2895.8044 2886.0565 2922.3538 2903.7843 2891.3749 7.10_271.0740m/z 271.0740 7.10 2038.1754 1943.9638 1892.9784 1955.2783 1920.6013 1851.2211 7.10_299.0177m/z 299.0177 7.10 5652.3720 5534.6394 5334.5853 5326.5927 5553.4512 5439.3067 7.10_334.9797m/z 334.9797 7.10 744.8316 756.9499 724.3196 737.8078 818.0954 736.5199 7.10_87.0450m/z 87.0450 7.10 567.7914 578.5515 557.0633 563.6312 581.3371 566.2057 C4H8O2 "1,4-Dioxane" 47032 MEDIUM 7.11_137.0600m/z 137.0600 7.11 331.3191 408.0419 359.3195 410.3325 398.0891 413.0558 C8H10O2 2-Phenoxyethanol 64275 MEDIUM 7.11_265.0177m/z 265.0177 7.11 525.1283 494.3548 471.6404 472.9809 498.3344 500.8254 7.11_309.0432m/z 309.0432 7.11 2474.8199 2505.9138 2434.1643 2429.8157 2471.3976 2440.1607 7.11_341.1219m/z 341.1219 7.11 2627.8835 2788.7345 2644.1678 2611.1222 2704.2303 2662.1895 7.11_407.0955m/z 407.0955 7.11 10170.7326 10726.9700 10246.6867 10419.9412 10637.6067 10531.5942 7.12_111.0079m/z 111.0079 7.12 483.5810 501.0611 475.9990 493.7469 502.0959 470.6116 C5H6O4 Glutaconic acid Glutaconic acid 15670 MEDIUM 7.12_227.1269m/z 227.1269 7.12 1203.4567 1303.5720 1142.2606 1110.5229 1284.2963 1188.4363 7.13_130.0622n 129.0551 7.13 888.3755 968.1383 918.9133 904.4754 934.1200 923.1347 C6H10O3 Ketoleucine Ketoleucine 48430 MEDIUM 7.13_135.0435m/z 135.0435 7.13 189.6629 269.1389 238.6989 243.3202 245.2312 222.0566 7.13_157.0494m/z 157.0494 7.13 2212.9670 2391.9047 2252.8834 2271.0749 2354.1971 2329.4761 C7H10O4 Succinylacetone Succinylacetone MEDIUM 7.13_159.0306m/z 159.0306 7.13 1238.6174 1425.8268 1310.3574 1288.6665 1341.0816 1278.6612 7.13_183.0285m/z 183.0285 7.13 1445.1178 1486.5556 1402.4111 1449.6041 1473.0472 1426.3930 C8H10O6 Succinyl acetoacetate HIGH 7.13_186.0708m/z 186.0708 7.13 81.8660 133.2350 94.7396 118.2584 108.2322 115.5484 7.13_247.0812m/z 247.0812 7.13 2563.7578 2761.7803 2510.6850 2617.6317 2661.9513 2638.4557 7.13_288.1200m/z 288.1200 7.13 2270.0550 2286.7502 2213.4237 2156.1676 2262.3662 2225.9271 7.13_315.0693m/z 315.0693 7.13 1866.4620 1842.3481 1816.5589 1823.7683 1855.4586 1847.9280 7.13_323.0591m/z 323.0591 7.13 2623.7449 2646.6858 2588.3762 2661.8826 2829.4417 2774.0035 7.13_363.1283m/z 363.1283 7.13 24257.6195 27439.7565 25019.8397 25741.8985 25865.1337 26211.1780 7.13_368.0794m/z 368.0794 7.13 8380.0191 9246.3219 8619.2483 8942.1757 9515.2785 9280.6000 7.13_377.0430m/z 377.0430 7.13 1265.8644 1273.1167 1281.2522 1330.4483 1340.8335 1293.0678 7.13_517.1465m/z 517.1465 7.13 3158.9329 3378.4707 3208.9063 3233.9021 3296.0680 3236.5897 7.14_205.0493m/z 205.0493 7.14 686.1353 732.1918 674.5464 712.6268 709.8303 722.5130 7.15_121.0651m/z 121.0651 7.15 478.3287 540.0859 492.6537 495.4997 514.2563 528.6642 C8H10O "2,6-Dimethylphenol" MEDIUM 7.15_201.0215m/z 201.0215 7.15 9416.1287 9895.6709 9056.1794 9356.1614 9460.5051 9487.7328 7.15_236.0242m/z 236.0242 7.15 418.3059 429.7571 414.6596 435.9370 393.8088 410.9066 7.15_304.1204m/z 304.1204 7.15 2694.3871 3009.8312 2677.5302 2711.7353 2825.5443 2750.6650 C17H15N5O Zaleplon 10102 MEDIUM 7.15_79.9576m/z 79.9576 7.15 69.1830 78.1787 75.5137 74.8134 79.3940 91.0326 7.16_225.1091m/z 225.1091 7.16 508.2813 521.3672 501.9496 489.3574 479.0737 485.3607 7.16_239.9017m/z 239.9017 7.16 197.5672 135.6260 168.0226 152.3657 160.0614 151.7747 7.16_307.1386m/z 307.1386 7.16 21625.0422 23531.5303 21681.5009 22021.5027 22581.4529 22527.0573 7.16_405.1167m/z 405.1167 7.16 1270.9083 1424.0057 1279.1082 1296.5963 1467.6846 1383.9870 7.16_437.0930m/z 437.0930 7.16 1221.8326 1251.2232 1202.8995 1196.4391 1254.0925 1226.0351 7.17_119.0494m/z 119.0494 7.17 165.9514 162.2613 157.0949 177.7950 167.2392 179.6326 C8H10O2 2-Phenoxyethanol 64275 MEDIUM 7.17_127.0509m/z 127.0509 7.17 108.8765 112.6069 111.3712 109.5629 103.1764 120.9997 C5H10N2O3 L-Glutamine Glutamine 18050 MEDIUM 7.17_163.0387m/z 163.0387 7.17 830.1906 861.0262 827.3582 796.7406 840.9650 784.1294 C9H10O4 Isohomovanillic acid HMDB00333 MEDIUM 7.17_177.0543m/z 177.0543 7.17 576.8332 670.2781 555.2345 631.9866 628.3592 623.7340 7.17_227.0009m/z 227.0009 7.17 1519.4324 1611.7350 1517.5842 1432.8010 1438.3465 1455.4704 7.17_274.1032m/z 274.1032 7.17 535.7679 575.2410 517.4057 519.3772 513.8953 489.9788 7.17_343.1375m/z 343.1375 7.17 9042.7529 9595.3723 9018.1184 9165.8078 9232.4968 9282.0186 7.18_158.9499m/z 158.9499 7.18 208.5366 153.3568 176.5390 187.7294 188.6700 175.7580 7.18_215.0909m/z 215.0909 7.18 3455.5959 3417.6703 3218.8731 3307.0995 3304.4947 3282.9784 7.18_267.1334m/z 267.1334 7.18 5239.0147 5580.4334 5263.9680 5209.5945 5338.9902 5441.0091 7.18_317.1149m/z 317.1149 7.18 11219.4407 11513.7945 10962.9861 10924.1144 10968.7565 11132.1564 7.20_155.0703m/z 155.0703 7.20 266.6586 324.5339 316.9110 289.7557 283.6758 283.4889 C8H14O4 Suberic acid Suberic acid HMDB00893 MEDIUM 7.20_291.0170m/z 291.0170 7.20 499.4794 695.6661 661.5445 611.4736 623.3540 642.3661 7.21_121.0289m/z 121.0289 7.21 246.6258 231.0199 233.0934 241.1496 240.5386 237.9727 C7H6O2 2-Hydroxybenzaldehyde 2-Hydroxybenzaldehyde 16008 MEDIUM 7.21_122.0387m/z 122.0387 7.21 161.0637 179.1795 157.0541 131.3042 180.4009 147.9259 7.21_165.0909m/z 165.0909 7.21 1590.4645 1829.5676 1597.1497 1526.2557 1619.7743 1615.7365 C10H14O2 "2-tert-Butyl-1,4-benzenediol" 78886 MEDIUM 7.21_197.1166m/z 197.1166 7.21 560.3109 470.0440 517.7358 487.7447 495.2590 440.8363 7.21_210.0744m/z 210.0744 7.21 1563.8958 1762.2429 1617.2443 1599.5285 1688.9989 1654.3751 7.21_245.0478m/z 245.0478 7.21 24612.2757 27491.0311 25485.2082 25317.2752 26288.2163 26661.6183 C13H10O5 Isopimpinellin Isopimpinellin 28853 MEDIUM 7.21_269.1084m/z 269.1084 7.21 4444.9634 4531.6369 4382.3113 4421.5245 4512.9056 4411.3311 7.21_375.1275m/z 375.1275 7.21 6047.0475 6434.1018 6164.5517 6113.0900 6014.2259 6092.1584 7.21_405.2085m/z 405.2085 7.21 2099.7136 2265.7977 2156.8720 2121.2278 2131.2526 2107.6763 7.21_466.1338m/z 466.1338 7.21 1177.4816 1271.7338 1197.2240 1246.8786 1274.5912 1226.8071 7.22_111.0810m/z 111.0810 7.22 3323.2704 3468.3626 3362.3926 3329.2520 3461.6187 3418.7947 C7H12O 2-Heptenal HIGH 7.22_129.0914m/z 129.0914 7.22 756.8763 841.7892 772.1490 761.5658 827.4375 780.4289 7.22_173.0808m/z 173.0808 7.22 20927.9244 22077.4819 20962.6528 21130.7278 21740.2377 21630.4670 C8H14O4 Suberic acid Suberic acid HMDB00893 HIGH 7.22_181.0500m/z 181.0500 7.22 668.6813 710.2069 685.1543 641.7612 665.4813 682.9125 C9H10O4 Isohomovanillic acid HMDB00333 HIGH 7.22_187.0961m/z 187.0961 7.22 570.6190 612.0045 576.4060 535.1926 566.1450 568.2389 7.22_195.0632m/z 195.0632 7.22 5378.3111 5180.1611 5243.6411 5125.3067 5191.0424 5160.5705 7.22_206.0459m/z 206.0459 7.22 233.6221 281.1218 271.2464 256.5886 287.6734 299.6650 7.22_241.0534m/z 241.0534 7.22 391.3926 384.7630 407.6664 378.5043 427.1899 336.1416 7.22_257.0337m/z 257.0337 7.22 4930.8328 4755.4423 4622.1929 4544.0871 4743.1910 4475.6432 7.22_261.0586m/z 261.0586 7.22 748.3110 782.3798 747.0435 741.0327 789.7275 774.1242 7.22_263.0505m/z 263.0505 7.22 2113.5423 1950.5122 2058.7701 1885.6575 1924.8209 1923.3476 7.22_270.9714m/z 270.9714 7.22 601.2818 643.7045 569.5979 532.9106 608.4837 567.3746 7.22_272.9686m/z 272.9686 7.22 450.1433 591.3220 511.7997 471.2976 525.3416 495.5801 7.22_274.9670m/z 274.9670 7.22 369.5713 545.3373 408.4257 406.2653 526.7007 381.7238 7.22_318.0035m/z 318.0035 7.22 619.6955 473.6748 559.9519 551.6409 515.4349 587.2003 7.22_329.1205m/z 329.1205 7.22 5838.9839 6097.7581 5871.0635 5923.7614 5941.6281 5965.0626 7.22_332.0542n 331.1209 7.22 13916.3637 15625.0011 14521.9771 14465.7059 15173.9708 15094.8290 7.23_134.0389m/z 134.0389 7.23 149.5194 186.0091 163.7683 140.1770 166.2106 159.9478 7.23_158.1172m/z 158.1172 7.23 270.7166 273.9760 270.1968 285.1584 282.6020 254.9156 7.23_177.0206m/z 177.0206 7.23 477.6084 499.1405 474.8374 506.1753 525.4683 513.4277 7.23_199.0071m/z 199.0071 7.23 110.1573 80.9753 149.9839 135.9626 105.4095 109.7716 7.23_202.1075m/z 202.1075 7.23 10019.5167 11137.8722 10124.9112 10212.2489 10459.0468 10627.9145 7.23_399.1615m/z 399.1615 7.23 6087.5599 6582.6258 6123.9224 6345.2509 6351.4545 6377.8404 7.24_107.0497m/z 107.0497 7.24 100.4584 124.3447 97.1857 110.7454 105.0261 135.0421 C7H8O o-Cresol 28054 HIGH 7.24_108.0216m/z 108.0216 7.24 320.4248 308.4969 322.8256 315.4821 304.1976 322.3019 7.24_152.0107m/z 152.0107 7.24 206.8336 201.4107 197.4715 205.2285 213.3308 216.9806 C3H8NO4P Fosamine MEDIUM 7.24_165.0548m/z 165.0548 7.24 2278.9095 2657.7738 2496.6630 2542.9273 2708.7289 2579.7277 C9H10O3 3-(2-Hydroxyphenyl)propanoic acid 3-(2-Hydroxyphenyl)propanoic acid HMDB33752 HIGH 7.24_198.0223m/z 198.0223 7.24 380.9485 406.0289 376.5890 353.1244 408.1951 386.1697 7.24_226.1019m/z 226.1019 7.24 187.2800 194.9190 186.0095 189.9229 175.0814 193.9713 7.24_240.0546m/z 240.0546 7.24 225.1823 310.8909 267.7193 295.1288 290.2329 267.8721 7.24_245.0106m/z 245.0106 7.24 1704.2500 1825.7443 1694.4691 1799.4510 1717.1756 1936.4141 7.24_294.0543m/z 294.0543 7.24 6250.0889 6588.4164 6155.4075 6209.9287 6355.3200 6268.5705 7.24_341.1207m/z 341.1207 7.24 3805.8790 3993.1644 3724.9986 3825.6471 3849.3539 3791.3821 7.24_549.1440m/z 549.1440 7.24 6625.2769 6969.2672 6761.7052 6801.8155 6874.3095 6731.3140 7.24_837.4133m/z 837.4133 7.24 334.2152 453.7460 376.9943 380.4338 428.1391 445.1903 7.25_137.0252m/z 137.0252 7.25 124.4632 167.4226 169.9905 138.4086 177.2541 136.0714 7.25_203.0667m/z 203.0667 7.25 500.4866 600.5426 500.7985 535.4461 552.0837 488.1203 7.25_349.1485m/z 349.1485 7.25 8318.0323 8705.7065 8229.3844 8479.0132 8544.0532 8505.1667 7.25_361.0581m/z 361.0581 7.25 3775.9072 4278.4060 3910.5814 4019.2582 4127.5647 4046.0480 C16H15N2O6P Fosphenytoin 775287 MEDIUM 7.25_403.1635m/z 403.1635 7.25 4061.0873 4524.6871 4163.1705 4355.3504 4235.1532 4295.2565 7.25_530.1524m/z 530.1524 7.25 3572.3538 3768.0589 3648.9225 3640.8570 3697.1743 3674.6926 7.26_100.0037m/z 100.0037 7.26 2425.9622 2682.3279 2519.0293 2581.3729 2483.4538 2536.5746 C3H5NO4 Bovinocidin Bovinocidin 16348 MEDIUM 7.26_140.0495m/z 140.0495 7.26 367.5230 401.4305 363.8267 402.1760 362.3614 353.7854 7.26_142.0655m/z 142.0655 7.26 2944.2568 3222.0093 2901.5983 3015.9146 2981.6190 2993.4456 C10H11NO Tryptophanol Tryptophanol HMDB03447 MEDIUM 7.26_168.0437m/z 168.0437 7.26 1463.5886 1533.2866 1454.1092 1449.3014 1423.7619 1430.3126 7.26_199.0901m/z 199.0901 7.26 1669.6388 1739.1168 1565.1762 1577.3894 1683.9504 1663.2196 C9H18N2O2S Thiofanox 38549 MEDIUM 7.26_243.0762m/z 243.0762 7.26 10981.0569 11793.0192 11047.1469 11017.3472 11074.1228 11073.5973 7.26_265.0592m/z 265.0592 7.26 9785.3516 10339.3946 9329.0030 9239.9791 8271.9180 8764.5921 7.26_373.0342m/z 373.0342 7.26 1202.5550 1138.5082 1208.8277 1182.2174 1144.7200 1153.9348 7.26_388.0000m/z 388.0000 7.26 601.4738 493.9595 622.7326 544.3921 510.3486 570.9765 7.26_429.0429m/z 429.0429 7.26 672.0146 719.5246 660.6638 656.0488 681.1751 680.6012 7.26_445.0757m/z 445.0757 7.26 774.5767 811.3794 847.5083 832.4733 784.2143 770.9398 C21H20O12 Isoquercitrin HMDB37362 MEDIUM 7.26_465.1926m/z 465.1926 7.26 1750.0568 1992.8478 1848.1547 1914.6672 1874.8521 1911.9060 C27H32O8 Verrucarin J MEDIUM 7.26_509.1427m/z 509.1427 7.26 1461.6677 1676.6988 1498.5864 1531.4133 1538.5787 1594.5230 7.26_661.1520m/z 661.1520 7.26 8232.4872 9536.0052 8564.1986 8858.9931 9241.2135 9056.4699 7.26_729.1917m/z 729.1917 7.26 2504.7453 3243.9847 2878.6165 2937.8445 3004.4111 3006.3212 7.27_170.0596m/z 170.0596 7.27 203.9335 204.9100 203.3999 176.9372 200.3759 194.9085 7.27_254.0856m/z 254.0856 7.27 554.4152 615.5205 564.1335 574.8836 588.7715 593.6696 7.27_303.0537m/z 303.0537 7.27 1673.8297 1835.5315 1672.8039 1700.2261 1679.4719 1711.3881 C15H12O7 Taxifolin Taxifolin MEDIUM 7.27_373.1129m/z 373.1129 7.27 17849.0130 20051.2130 18616.1147 19018.7717 19313.4359 19296.9912 7.27_457.0825m/z 457.0825 7.27 2430.5405 2471.4329 2405.5587 2448.3102 2400.9551 2443.2184 7.28_158.9512m/z 158.9512 7.28 617.4198 483.2997 524.0922 546.3021 530.8734 504.9982 7.28_220.0963m/z 220.0963 7.28 1860.0185 1888.7011 1738.4569 1769.0511 1862.3189 1787.9706 7.28_309.0539m/z 309.0539 7.28 1944.1314 2152.2855 1989.5834 1945.5685 2041.3862 2013.1673 7.28_421.1625m/z 421.1625 7.28 8129.0817 8628.8674 8187.1710 8214.7337 8403.9894 8332.9531 7.28_485.2212m/z 485.2212 7.28 5955.9324 6529.0282 6058.1022 6115.8661 6334.6047 6303.5590 7.29_219.1223m/z 219.1223 7.29 1201.1657 1315.0049 1217.5470 1207.6682 1198.9754 1225.8487 7.29_225.1112m/z 225.1112 7.29 554.3773 550.4866 522.4056 481.6047 531.6744 550.5403 7.29_227.0818m/z 227.0818 7.29 607.9689 539.5898 498.8415 543.1036 521.7029 517.6253 7.29_271.0582m/z 271.0582 7.29 2363.8939 2508.4797 2412.0900 2415.6564 2370.4102 2340.9140 7.29_291.9766m/z 291.9766 7.29 1588.8294 1732.7604 1547.5184 1619.2968 1633.4274 1643.8505 7.30_159.1014m/z 159.1014 7.30 741.4074 737.4572 754.6486 722.8055 750.7889 722.0020 7.30_218.0209m/z 218.0209 7.30 192.3983 224.7463 188.8842 205.7752 222.5721 225.8641 7.30_255.0312m/z 255.0312 7.30 209.7839 233.5732 201.1482 170.2048 230.0102 209.4502 7.30_321.1512m/z 321.1512 7.30 1506.9458 1654.3829 1584.2100 1530.3975 1548.3804 1597.4300 7.30_347.1331m/z 347.1331 7.30 4241.9806 4624.6282 4215.3523 4235.5780 4134.8809 4279.2429 7.30_429.0813m/z 429.0813 7.30 2066.8505 2133.6610 2036.4985 2114.5825 2127.0095 2097.4586 C21H20O11 Astragalin HMDB37429 MEDIUM 7.30_471.2426m/z 471.2426 7.30 11675.3068 12700.1700 12002.1498 12183.6303 12532.7327 12574.0449 7.30_482.1950m/z 482.1950 7.30 1227.0937 1272.2009 1261.7430 1221.1429 1277.1783 1242.9078 7.30_539.2272m/z 539.2272 7.30 1359.8638 1329.1808 1285.8819 1288.8272 1309.2191 1292.9187 7.31_185.0603m/z 185.0603 7.31 1687.2497 1805.7093 1696.2178 1733.4106 1770.1317 1813.7132 7.31_204.1350n 203.1266 7.31 1483.6103 1577.6216 1470.8980 1504.4226 1572.2982 1530.3546 7.31_265.0172m/z 265.0172 7.31 4437.0017 4697.0096 4499.6508 4522.2928 4577.3046 4658.3526 7.31_265.1178m/z 265.1178 7.31 12058.2281 13174.2595 12307.2051 12735.1827 12757.5725 12989.7190 C13H18N2O4 Chlorprocarb MEDIUM 7.31_280.9760m/z 280.9760 7.31 914.3187 922.2606 860.2403 895.9381 894.3340 882.4150 7.32_121.0650m/z 121.0650 7.32 605.3447 648.1337 608.7174 632.2239 656.7798 610.4712 C8H10O "2,6-Dimethylphenol" HIGH 7.32_135.0438m/z 135.0438 7.32 156.3972 203.4278 160.7936 191.3021 205.7070 191.4660 C8H8O2 Phenylacetic acid Phenylacetic acid 30745 MEDIUM 7.32_201.0214m/z 201.0214 7.32 20037.9182 21867.5040 19979.0985 20645.8447 20794.3398 20477.4751 7.32_261.1327m/z 261.1327 7.32 549.4055 658.2863 587.7152 610.2704 612.7851 619.5292 7.32_283.1119m/z 283.1119 7.32 1442.6122 1503.8413 1387.7112 1418.3259 1327.0391 1394.4708 7.32_363.0742m/z 363.0742 7.32 21939.7527 25262.2693 23125.1862 23305.8140 23549.4990 23697.5810 7.32_385.0594m/z 385.0594 7.32 4252.9434 4407.1968 4228.9098 4309.1859 4264.7955 4244.2748 7.33_137.0234m/z 137.0234 7.33 46.1279 92.9223 76.9019 60.4466 63.1148 66.8882 7.33_155.0703m/z 155.0703 7.33 320.9593 324.1839 308.9725 327.9017 311.7679 333.5595 C8H14O4 Suberic acid Suberic acid HMDB00893 HIGH 7.33_215.1275m/z 215.1275 7.33 445.7617 458.4243 431.5441 435.7264 454.4134 473.5365 7.33_245.1372m/z 245.1372 7.33 1144.8609 1107.4888 1068.7034 1166.1457 1131.6692 1133.9479 7.33_271.1531m/z 271.1531 7.33 266.5216 297.0794 296.6339 287.6990 279.9366 294.3747 7.33_453.1730m/z 453.1730 7.33 9755.9300 10795.5204 10072.2749 10298.6166 10377.9217 10282.2936 7.34_273.0429m/z 273.0429 7.34 3186.8906 3349.2019 3170.3293 3153.6568 3093.4082 3143.8114 7.34_286.0761m/z 286.0761 7.34 2005.8367 2104.3682 1959.1293 1920.0229 1962.4748 1956.3137 7.35_134.0145m/z 134.0145 7.35 216.9566 208.3624 196.5303 211.6598 193.8986 205.2704 7.35_155.1065m/z 155.1065 7.35 643.7780 692.2136 656.8724 638.7678 649.7288 635.4048 C9H16O2 4-Hydroxynonenal 58968 MEDIUM 7.35_157.0861m/z 157.0861 7.35 2508.8581 2622.9173 2485.2248 2447.5445 2535.7623 2451.4485 7.35_193.0859m/z 193.0859 7.35 113.0705 148.5824 103.9426 122.7842 124.5022 116.2417 7.35_217.1075m/z 217.1075 7.35 12630.2998 14094.0089 12801.6727 13039.5004 13425.9671 13188.5853 7.35_239.0887m/z 239.0887 7.35 2718.2920 2637.3621 2568.2817 2597.1564 2638.8794 2635.6524 7.35_301.0564m/z 301.0564 7.35 4212.3052 4243.5302 4121.6891 4101.3065 4136.3691 4071.5392 7.35_347.1694m/z 347.1694 7.35 8119.8033 9159.8215 8370.4299 8611.9697 8836.7995 8667.5793 7.35_465.1930m/z 465.1930 7.35 2375.4322 2644.2543 2489.7413 2531.8726 2513.8159 2531.9440 7.36_285.1313m/z 285.1313 7.36 1908.6461 1866.3787 1820.5787 1932.7842 1799.1050 1874.2441 7.36_359.1331m/z 359.1331 7.36 7980.8422 8644.2243 8198.8192 8314.8406 8406.7214 8343.7813 7.36_459.1466m/z 459.1466 7.36 8289.2876 9005.9905 8482.6131 8572.3310 8663.5172 8714.4785 7.37_181.0855m/z 181.0855 7.37 185.1465 229.6912 197.9488 176.4958 204.5839 198.4820 C6H10N6O Dacarbazine Dacarbazine 4305 MEDIUM 7.38_255.0324m/z 255.0324 7.38 446.9104 427.1703 356.0548 412.6126 432.3695 411.6521 7.38_288.1258m/z 288.1258 7.38 2073.9528 2183.0326 2028.6388 2065.2454 2101.4420 2047.1348 7.38_341.0327m/z 341.0327 7.38 1682.1043 1998.7837 1752.1021 1875.6520 1862.0334 1807.4277 7.38_361.0577m/z 361.0577 7.38 1085.3285 1213.1281 1151.8602 1093.0343 1174.2384 1106.5592 7.38_543.1130m/z 543.1130 7.38 3030.0874 3249.6623 3085.3075 3089.0101 3080.6656 3041.1051 7.39_147.0445m/z 147.0445 7.39 93.4196 174.9131 119.5171 138.7430 104.2826 133.9091 C9H10O3 3-(2-Hydroxyphenyl)propanoic acid 3-(2-Hydroxyphenyl)propanoic acid HMDB33752 HIGH 7.39_179.0694m/z 179.0694 7.39 962.4021 1044.9328 908.0976 981.4527 965.1307 919.5945 7.39_253.0532m/z 253.0532 7.39 1786.7781 1812.3821 1690.0391 1706.0146 1765.1083 1651.7170 7.39_261.0438m/z 261.0438 7.39 2640.6359 2856.1186 2748.2733 2740.9856 2897.9888 2776.6412 7.39_308.1203m/z 308.1203 7.39 2039.2813 2345.9639 2018.6649 2206.9466 2016.7403 2124.7034 7.39_325.0352m/z 325.0352 7.39 1235.1755 1444.8836 1250.2379 1323.7807 1314.1118 1315.1662 7.41_128.0499m/z 128.0499 7.41 231.8191 226.1118 204.1837 225.0399 212.7003 217.9319 7.41_149.0596m/z 149.0596 7.41 1817.4625 2082.1535 1923.1593 1960.3519 2000.5410 1907.9543 C9H10O2 2-Phenylpropionate 2-Phenylpropionate HMDB11743 MEDIUM 7.41_153.0912m/z 153.0912 7.41 229.4176 210.5647 251.3014 286.9052 227.0144 263.0614 7.41_171.1016m/z 171.1016 7.41 1623.9583 1725.9292 1593.5839 1646.0346 1688.7521 1677.6223 7.41_215.0912m/z 215.0912 7.41 5458.1455 5701.0150 5488.6133 5543.7615 5643.8541 5502.3062 7.41_227.0113m/z 227.0113 7.41 1846.2415 1789.8812 1644.9987 1699.3914 1721.7288 1655.6236 7.41_229.0167m/z 229.0167 7.41 6921.8352 7694.2894 7038.3855 7041.1762 7296.4096 6986.4977 7.41_237.0732m/z 237.0732 7.41 734.6595 702.5750 727.6495 696.1693 696.3035 632.8603 7.41_242.0629m/z 242.0629 7.41 1312.8152 1299.2519 1312.2160 1346.7978 1343.0780 1337.1798 7.41_304.0119m/z 304.0119 7.41 1664.9157 1493.0779 1565.7908 1558.7662 1569.5882 1477.7923 7.41_337.1464m/z 337.1464 7.41 1935.0539 2090.2475 1970.7554 2033.8737 2017.8498 1925.8086 7.42_130.0656m/z 130.0656 7.42 1126.0681 1098.5395 1097.8692 1103.6433 1127.8914 1040.7350 7.42_135.0439m/z 135.0439 7.42 284.2763 338.8849 314.5389 311.9733 280.2481 302.7743 7.42_159.1016m/z 159.1016 7.42 1468.5571 1517.5160 1445.3177 1504.3420 1506.6603 1435.0431 7.42_257.1462m/z 257.1462 7.42 515.1254 661.4852 558.2975 536.3345 567.0872 597.4008 7.42_287.0255m/z 287.0255 7.42 1323.4386 1216.5077 1240.5348 1163.2695 1211.8053 1109.3045 7.42_309.0424m/z 309.0424 7.42 3338.8515 3312.9346 3257.8789 3287.7969 3273.2555 3191.2453 7.42_335.1328m/z 335.1328 7.42 8493.6181 9070.4534 8648.8534 8823.3869 8965.2138 8846.0301 7.43_117.0700m/z 117.0700 7.43 138.7804 173.7074 158.6051 160.4443 151.3978 157.2359 C9H12O 2-Isopropylphenol 38506 MEDIUM 7.43_132.0810m/z 132.0810 7.43 309.4951 342.3099 296.1360 339.6585 277.0221 339.2318 C9H11N Tranylcypromine MEDIUM 7.43_160.0755m/z 160.0755 7.43 4580.4719 5082.5953 4657.1348 4673.2365 4843.9538 4712.6895 7.43_204.0660m/z 204.0660 7.43 13859.1082 14968.2163 14189.2236 14409.3327 14693.3178 14647.4109 C11H13NO4 Dioxacarb MEDIUM 7.43_263.0045m/z 263.0045 7.43 1319.8512 1498.0958 1402.5583 1348.4713 1345.6751 1380.1307 7.43_267.0269m/z 267.0269 7.43 544.7046 560.9147 520.8064 552.8776 592.1971 551.0456 7.43_325.0923m/z 325.0923 7.43 11928.1369 13268.6984 12564.2089 12629.5408 12976.4300 12656.2782 7.43_334.0213m/z 334.0213 7.43 1618.0192 1389.6886 1588.4318 1572.3167 1431.9675 1494.4865 7.43_348.9882m/z 348.9882 7.43 367.6506 260.5639 322.3255 238.1722 342.1399 345.2752 7.43_552.1492m/z 552.1492 7.43 1413.2607 1608.3870 1456.8482 1558.5460 1564.2753 1485.8751 7.44_137.0600m/z 137.0600 7.44 232.2953 297.5726 266.1432 251.3260 274.1278 270.1686 C8H10O2 2-Phenoxyethanol 64275 MEDIUM 7.44_159.0441m/z 159.0441 7.44 636.0726 746.4753 661.5542 712.6193 669.5979 715.2786 7.44_164.0069m/z 164.0069 7.44 132.3890 106.0726 135.4840 95.8604 104.9785 119.0903 7.44_185.0815m/z 185.0815 7.44 17469.8170 19082.0155 17793.0439 18040.3351 18611.7770 18186.4789 7.44_239.0003m/z 239.0003 7.44 3749.8031 4036.3749 3780.0913 3771.6662 3792.7292 3765.1937 7.44_251.0893m/z 251.0893 7.44 2075.9582 1870.5783 1846.8604 1763.3994 1811.3576 1762.0686 C7H17N4O4P Anatoxin-a(s) MEDIUM 7.44_284.9690m/z 284.9690 7.44 728.6118 891.3977 780.4922 691.3710 777.2758 696.5174 7.44_313.0920m/z 313.0920 7.44 13874.4122 15182.2727 14174.0626 14606.2426 14627.0001 14463.9838 7.44_379.1754m/z 379.1754 7.44 2359.5966 2646.1176 2528.4267 2527.5316 2613.3681 2691.1111 7.44_427.1235m/z 427.1235 7.44 11006.8269 12207.3999 11464.7557 11599.8125 11670.9733 11512.3172 7.44_434.1253m/z 434.1253 7.44 8426.9587 8810.8531 8299.5162 8603.3664 8463.3282 8540.1601 7.44_447.1834m/z 447.1834 7.44 4292.1678 4676.8904 4430.4917 4364.0176 4462.3826 4487.9646 7.44_478.1679m/z 478.1679 7.44 3018.3686 3418.4590 3134.6410 3064.9536 2915.0345 2925.1152 7.44_496.1169m/z 496.1169 7.44 2478.0465 2592.7766 2493.8587 2527.5261 2521.5858 2493.4186 7.44_530.1295m/z 530.1295 7.44 3076.2054 3269.4320 3088.9924 3177.3340 3106.3504 3077.0188 7.44_661.1747m/z 661.1747 7.44 2199.4263 2556.6141 2347.2857 2375.1319 2349.8147 2287.9119 7.45_142.0985n 123.0807 7.45 3098.7567 3406.3096 3112.2697 3174.6193 3291.7322 3211.0510 C8H14O2 4-Hydroxyoctenal HIGH 7.45_151.0751m/z 151.0751 7.45 253.0573 309.9181 297.6775 294.9479 283.4307 290.9292 7.45_167.0701m/z 167.0701 7.45 960.4117 1019.2609 1004.0205 985.1317 1007.3177 958.9824 7.45_175.0965m/z 175.0965 7.45 509.4010 657.0384 553.0146 601.7637 591.9711 569.4309 C8H18O5 Tetraethylene Glycol Tetraethylene glycol 44920 MEDIUM 7.45_207.0630m/z 207.0630 7.45 4673.8688 4667.5163 4487.0383 4565.8782 4692.6913 4560.7335 7.45_231.0317m/z 231.0317 7.45 10068.0085 10777.5544 10124.2694 10143.2359 10366.5179 10153.0843 7.45_269.0330m/z 269.0330 7.45 3411.8117 3188.5410 3201.6244 3217.3573 3183.4926 3101.2298 7.45_330.0031m/z 330.0031 7.45 417.5214 301.1962 372.6227 370.1757 350.1746 355.1146 7.45_335.0722m/z 335.0722 7.45 1331.4516 1353.1823 1335.6158 1394.9931 1553.0391 1408.3202 7.45_427.1945m/z 427.1945 7.45 1509.8519 1691.8636 1585.9783 1461.8306 1572.6677 1602.4082 7.45_96.9604m/z 96.9604 7.45 364.0068 323.7654 349.0133 341.1499 317.6078 322.2138 H2O4S Sulfuric acid Trichilin A 26836 MEDIUM 7.46_347.1341m/z 347.1341 7.46 4347.6535 4712.9942 4429.1161 4518.5073 4512.0196 4421.6420 7.48_121.0290m/z 121.0290 7.48 1370.1003 1196.7786 1232.1964 1291.5633 1284.1238 1249.6718 C7H6O2 2-Hydroxybenzaldehyde 2-Hydroxybenzaldehyde 16008 MEDIUM 7.48_219.1221m/z 219.1221 7.48 2362.4766 2562.1256 2375.0170 2427.2386 2410.6234 2372.7672 7.48_234.0445m/z 234.0445 7.48 525.6356 520.6418 498.1873 513.7423 519.4389 498.2450 7.48_236.0917m/z 236.0917 7.48 4190.2865 4627.7343 4201.5159 4182.6982 3951.2249 4041.5285 7.48_250.9872m/z 250.9872 7.48 1804.9108 1431.6497 1529.0106 1502.6345 1537.3065 1496.6556 7.48_254.8949m/z 254.8949 7.48 289.5541 205.0047 242.0804 245.9227 239.9047 235.5075 7.48_256.8921m/z 256.8921 7.48 444.8666 255.9109 329.4955 345.5489 341.3923 317.2639 7.48_257.0057m/z 257.0057 7.48 1780.0284 1642.9651 1581.6122 1636.0441 1695.6254 1639.6739 7.48_258.8900m/z 258.8900 7.48 324.7505 183.8082 289.9354 247.7245 272.1221 295.7809 7.48_281.0089m/z 281.0089 7.48 943.3064 840.4510 942.2415 896.6467 865.2650 958.4276 7.48_283.1160m/z 283.1160 7.48 3610.5227 3649.6298 3498.3730 3579.5279 3498.4901 3601.9180 7.48_306.9867m/z 306.9867 7.48 652.3005 627.1910 622.8940 633.2730 638.4940 614.2401 7.48_383.0173m/z 383.0173 7.48 328.7223 333.0473 332.7287 329.0597 327.3745 332.3244 7.50_183.0650m/z 183.0650 7.50 134.8870 145.2546 112.8963 152.9368 139.4570 133.6382 7.50_211.0602m/z 211.0602 7.50 5032.3372 5424.6202 5048.6141 5099.7265 5141.6868 5141.0743 C10H12O5 Propyl gallate MEDIUM 7.50_248.0907m/z 248.0907 7.50 4766.3287 5066.5903 4580.2815 4828.5758 4868.6604 4751.9760 7.50_281.1025m/z 281.1025 7.50 4775.1373 4993.3663 4759.7944 4866.4000 4981.2548 4905.5550 7.50_401.1085m/z 401.1085 7.50 2923.5940 3308.8486 3071.5597 3078.7765 3269.0118 3230.6075 7.50_412.1321m/z 412.1321 7.50 11848.7704 12640.0107 12279.0419 12407.1863 12828.9763 12762.6618 7.50_436.2171m/z 436.2171 7.50 1446.4786 1636.1100 1575.4497 1535.4725 1585.7909 1621.4639 7.50_480.1259m/z 480.1259 7.50 4976.9227 5149.6218 4982.5781 5154.3395 5200.4925 5196.6778 7.50_542.0955m/z 542.0955 7.50 1305.1908 1222.4149 1250.3807 1282.9989 1246.1213 1295.8654 7.50_556.1393m/z 556.1393 7.50 3374.4518 3771.8351 3455.5196 3549.3268 3635.6305 3565.7518 7.51_146.0686n 145.0609 7.51 1174.2692 1256.8781 1218.0038 1257.2365 1339.8269 1345.6354 7.51_195.1123m/z 195.1123 7.51 1119.0072 1149.9077 1106.3019 1123.7842 1114.1073 1146.1175 C10H18N2O3 Dethiobiotin Dethiobiotin HMDB03581 HIGH 7.51_198.9619m/z 198.9619 7.51 271.7258 185.2038 240.5671 223.6959 224.7902 211.5837 7.51_202.9588m/z 202.9588 7.51 226.8835 186.8661 203.0940 208.7949 171.7666 201.5976 7.51_217.0164m/z 217.0164 7.51 1667.9063 1707.9473 1708.4416 1663.0163 1668.2002 1737.4427 7.51_237.1232m/z 237.1232 7.51 5950.6119 6493.5293 6173.8422 6284.4156 6567.8960 6528.2132 C12H18N2O3 Secobarbital Secobarbital 9073 MEDIUM 7.51_267.1334m/z 267.1334 7.51 6768.9334 7329.3505 7003.4558 6970.2401 7294.5803 7268.9944 7.51_305.1060m/z 305.1060 7.51 1347.5482 1594.1807 1550.3128 1550.4629 1596.4303 1589.8818 7.51_459.1491m/z 459.1491 7.51 8973.4473 9888.9291 9278.8240 9377.7873 9746.5969 9693.2044 7.51_495.2214m/z 495.2214 7.51 5300.1919 6036.7345 5716.9194 5719.4096 5953.1608 5930.9192 7.51_517.1846m/z 517.1846 7.51 3157.7568 3349.5431 3266.0070 3320.3544 3373.5776 3249.3716 7.52_227.1268m/z 227.1268 7.52 2238.4071 2467.2054 2235.8401 2311.3347 2280.5715 2351.0382 7.52_243.0309m/z 243.0309 7.52 176.1270 207.5618 245.7946 242.4325 234.5809 220.1018 7.52_341.1228m/z 341.1228 7.52 18061.1960 19548.6547 18587.1156 18857.8099 19169.7946 19517.1950 7.52_349.2003m/z 349.2003 7.52 378.3095 468.8682 418.8613 458.1908 446.9774 447.0901 7.52_423.0906m/z 423.0906 7.52 13171.1003 14087.8941 13531.6284 13587.7065 13812.3443 13528.4757 7.52_525.2307m/z 525.2307 7.52 2668.9332 2983.4977 2809.3909 2817.8169 2922.3147 2870.2822 7.53_143.0497m/z 143.0497 7.53 236.3416 306.2324 263.4769 250.6111 281.6949 309.8544 C10H10O2 Safrole 8994 MEDIUM 7.53_204.1352n 203.1272 7.53 1633.3434 1755.1523 1683.5596 1669.9599 1690.7560 1718.8520 7.53_223.0050m/z 223.0050 7.53 1373.7460 1330.0521 1325.9214 1385.0672 1392.4466 1399.7287 7.53_225.1098m/z 225.1098 7.53 596.0121 635.8312 629.3292 609.5511 662.0276 673.9214 7.53_275.1472m/z 275.1472 7.53 341.0009 388.0224 397.6192 373.7327 320.5171 375.5829 7.53_290.1016m/z 290.1016 7.53 1657.3268 1844.2997 1727.8419 1722.9860 1708.7164 1750.2378 7.53_349.1476m/z 349.1476 7.53 4304.2171 4720.8654 4503.7010 4540.5918 4610.0328 4549.5031 7.54_492.1783m/z 492.1783 7.54 4954.7885 5972.4744 5254.3798 5319.6858 5547.8533 5745.9709 7.55_271.1027m/z 271.1027 7.55 1372.6711 1403.4873 1317.3250 1362.4417 1353.5478 1377.0858 C10H18N4O6 Argininosuccinic acid Argininosuccinic acid 15682 MEDIUM 7.56_341.0316m/z 341.0316 7.56 179.1844 272.1722 186.2827 203.1513 156.8981 126.6210 7.56_497.1199m/z 497.1199 7.56 1384.7786 1451.1563 1356.5703 1388.3146 1427.0179 1407.2931 7.57_221.0779m/z 221.0779 7.57 742.1198 853.6417 748.8120 704.8741 709.6445 750.5774 7.57_253.0566m/z 253.0566 7.57 1633.0196 1733.9397 1612.1348 1671.1056 1622.9924 1685.0766 7.57_333.0062m/z 333.0062 7.57 1107.1222 1249.3193 1192.9193 1172.2538 1190.1582 1131.5741 7.57_375.1284m/z 375.1284 7.57 25808.8952 28456.0720 26450.2495 26850.1789 27488.9931 27568.0779 C17H20N4O6 Riboflavin Riboflavin 17015 MEDIUM 7.57_446.1114m/z 446.1114 7.57 11809.0808 13106.6527 12205.9338 12401.6062 12500.7964 12577.1766 7.58_194.9150m/z 194.9150 7.58 284.2742 206.0162 222.5705 254.9054 177.2558 238.8242 7.58_243.9739m/z 243.9739 7.58 280.7740 240.8191 318.9425 265.6069 246.6965 255.0713 7.58_257.1451m/z 257.1451 7.58 1054.0484 1166.4107 1101.0696 1131.7676 1158.8806 1155.0270 7.58_259.1134m/z 259.1134 7.58 1886.1887 1943.5712 1902.7953 1944.5789 1875.6039 1951.1559 7.58_307.1380m/z 307.1380 7.58 4777.4979 5250.3433 4914.2544 4982.0372 5066.4807 5154.9165 7.59_137.0239m/z 137.0239 7.59 3947.7117 4119.4781 3966.3970 4006.6234 4041.6670 4047.8006 C7H6O3 4-Hydroxybenzoic acid 4-Hydroxybenzoic acid HMDB00500 99-96-7 HIGH 7.59_191.0217m/z 191.0217 7.59 806.1052 772.9099 800.5768 757.6666 774.9741 720.0949 7.59_213.1102m/z 213.1102 7.59 755.4123 783.6261 751.3278 800.4247 785.5924 749.1216 7.59_234.9142m/z 234.9142 7.59 697.4690 698.1761 676.4225 658.1679 647.9726 673.3466 7.59_236.9109m/z 236.9109 7.59 609.4378 578.8357 577.8761 556.0002 561.4139 572.4060 7.59_236.9888m/z 236.9888 7.59 455.3600 477.1231 470.4011 487.8415 445.4154 452.7190 7.59_238.9084m/z 238.9084 7.59 828.7589 564.3476 687.0876 653.8340 664.9930 610.7165 7.59_261.1323m/z 261.1323 7.59 1295.8358 1418.6582 1294.3144 1325.5082 1292.9923 1384.6765 7.59_463.1133m/z 463.1133 7.59 5299.7156 5586.2692 5308.7036 5339.7744 5390.0752 5384.7984 7.59_93.0348m/z 93.0348 7.59 901.2225 949.7413 890.4693 904.2777 920.4731 888.3888 C6H8O2 "(2E,4E)-2,4-Hexadienoic acid" 38358 MEDIUM 7.60_273.1270m/z 273.1270 7.60 3422.2643 3503.0246 3310.5350 3282.7467 3205.8213 3460.5951 7.60_292.1234m/z 292.1234 7.60 2067.0305 2296.1480 2071.7756 2104.0526 2141.1475 2229.0868 7.60_394.1243m/z 394.1243 7.60 13005.0771 13593.3748 12957.8050 13135.5697 13332.2745 13279.7713 7.61_165.0532m/z 165.0532 7.61 352.3742 424.8376 328.8827 329.8008 332.2689 366.3736 7.61_209.0455m/z 209.0455 7.61 1469.4233 1603.3355 1446.6516 1447.8531 1484.7305 1472.4574 7.61_237.0732m/z 237.0732 7.61 1301.6645 1408.1253 1372.6259 1366.6680 1361.8644 1438.3250 7.61_314.1364n 313.1622 7.61 1566.7999 1597.1641 1517.2528 1598.0852 1572.8109 1540.3148 7.61_421.1158m/z 421.1158 7.61 1007.0556 1085.4659 986.0826 1005.5161 1033.5335 1074.7546 7.61_529.2471m/z 529.2471 7.61 4482.9251 5069.6872 4607.5561 4796.1929 4806.5040 4821.5111 7.61_551.2166m/z 551.2166 7.61 1120.5392 1214.4422 1130.2398 1145.6515 1151.4674 1237.5443 7.61_613.1754m/z 613.1754 7.61 1053.6559 1144.6516 1051.1995 1150.5222 1055.8445 1120.3178 7.62_586.2227m/z 586.2227 7.62 1414.7308 1520.1812 1375.2920 1444.8497 1427.7325 1448.9577 7.63_215.1267m/z 215.1267 7.63 1289.5545 1458.2023 1324.6012 1246.4261 1225.5736 1294.4474 7.63_219.1217m/z 219.1217 7.63 1393.1424 1507.3881 1357.7334 1404.9741 1563.3870 1473.1903 7.63_272.1232n 271.0577 7.63 3186.8889 3328.9219 3124.4407 3165.2054 3259.3154 3361.6438 7.63_374.0634m/z 374.0634 7.63 1457.8201 1630.4690 1411.5753 1547.6933 1503.4037 1514.9293 7.63_449.1966m/z 449.1966 7.63 1062.7891 1154.1141 1107.6626 1154.4352 1155.4110 1161.3264 7.64_130.0990n 129.0914 7.64 668.8337 768.1509 743.8402 704.3904 761.6444 758.7747 C7H14O2 Heptanoic acid Heptylic acid 45571 HIGH 7.64_173.0806m/z 173.0806 7.64 2445.7943 2810.3699 2531.5586 2554.3073 2617.6753 2624.1111 C8H14O4 Suberic acid Suberic acid HMDB00893 HIGH 7.64_183.1016m/z 183.1016 7.64 1042.3814 1057.8836 1028.0628 1060.7879 1032.0189 1015.5573 7.64_257.0334m/z 257.0334 7.64 760.0213 755.1779 761.1916 713.6309 705.1819 730.2957 7.64_269.0906m/z 269.0906 7.64 1261.5375 1320.7274 1260.1709 1257.4566 1291.7525 1252.3959 7.64_515.2689m/z 515.2689 7.64 8001.4078 8815.3570 8191.1334 8333.3133 8552.9255 8657.6438 7.64_732.2838m/z 732.2838 7.64 836.8948 1115.1856 912.2063 946.7087 1001.8467 1016.9147 7.65_141.0913m/z 141.0913 7.65 674.0530 693.4545 623.4466 685.4956 652.2203 685.5096 C8H14O2 4-Hydroxyoctenal MEDIUM 7.65_155.0710m/z 155.0710 7.65 177.7094 180.0412 156.9065 169.8239 180.3481 165.3030 C8H14O4 Suberic acid Suberic acid HMDB00893 MEDIUM 7.65_165.0906m/z 165.0906 7.65 710.1516 795.7077 735.0825 706.3736 713.5036 786.4926 C10H14O2 "2-tert-Butyl-1,4-benzenediol" 78886 MEDIUM 7.65_202.9591m/z 202.9591 7.65 404.7358 262.3943 364.7745 365.6208 340.3021 366.5622 7.65_223.0063m/z 223.0063 7.65 441.5187 385.7177 398.6990 404.2307 417.3356 429.7720 7.65_313.0379m/z 313.0379 7.65 1120.7114 1142.7864 1037.9423 1104.9238 1046.1612 1115.4498 7.65_319.1899m/z 319.1899 7.65 1707.6873 1907.7709 1797.0789 1742.5377 1679.8603 1811.6847 C19H30O5 Dodecyl gallate MEDIUM 7.65_447.2164m/z 447.2164 7.65 1719.8413 1846.5212 1712.2268 1704.5461 1780.0547 1811.5750 7.65_475.1552m/z 475.1552 7.65 2726.3340 2801.1613 2694.6259 2661.0491 2705.3874 2740.7647 7.65_495.2221m/z 495.2221 7.65 37626.4828 42264.3849 39234.8149 39657.6567 40639.3886 40857.5915 7.65_563.1932m/z 563.1932 7.65 10533.5336 10851.4681 10633.3724 10575.4572 10678.2304 10856.7627 7.65_625.1757m/z 625.1757 7.65 1850.3886 1991.2614 1926.1702 1908.0930 1913.4583 1976.1202 7.65_741.2701m/z 741.2701 7.65 538.8588 779.7661 607.8583 639.8497 665.8611 709.7032 7.65_780.4143m/z 780.4143 7.65 2275.6926 3136.5546 2555.9823 2706.8460 2738.0025 2780.6054 7.65_910.3480m/z 910.3480 7.65 460.0462 889.2755 663.2273 629.2053 694.5707 745.6251 7.65_916.3549m/z 916.3549 7.65 414.8776 651.8656 584.4658 519.3957 474.0173 630.3413 7.65_925.3217m/z 925.3217 7.65 410.7956 682.3844 449.3992 455.7273 515.1502 558.3047 7.65_965.3082m/z 965.3082 7.65 172.8332 419.5320 264.3182 262.0103 270.1225 345.7424 7.66_158.9517m/z 158.9517 7.66 1295.2127 1032.8514 1173.4105 1091.9517 1111.8759 1120.2419 7.66_178.0500m/z 178.0500 7.66 684.2169 691.7330 685.5501 661.3255 686.0719 671.5182 7.66_179.0703m/z 179.0703 7.66 597.1208 640.3499 576.1100 586.6048 611.7769 617.4261 7.66_215.0086m/z 215.0086 7.66 479.0685 602.3749 481.2142 497.9437 512.8922 605.5400 7.66_229.1009m/z 229.1009 7.66 1432.5819 1538.9562 1419.7865 1425.5989 1489.4622 1492.7927 7.66_245.0479m/z 245.0479 7.66 39966.3793 42513.4582 39802.9025 40502.9232 41450.7739 42199.4396 C13H10O5 Isopimpinellin Isopimpinellin 28853 MEDIUM 7.66_251.0845m/z 251.0845 7.66 1255.0848 1220.0142 1161.7266 1149.0139 1100.8351 1130.0461 C15H12N2O2 Oxcarbazepine Oxcarbazepine HMDB14914 MEDIUM 7.66_281.1143m/z 281.1143 7.66 732.0452 784.7314 678.2609 716.8229 740.1598 740.6226 7.66_423.1755m/z 423.1755 7.66 1672.7274 1644.7060 1583.6679 1698.6680 1645.3623 1675.0284 7.66_500.2112m/z 500.2112 7.66 1248.0440 1332.3533 1304.9087 1299.7517 1263.6551 1338.6724 7.66_640.1479m/z 640.1479 7.66 997.7537 1157.5342 980.8987 1129.7479 1082.1659 1082.7125 7.66_646.1771m/z 646.1771 7.66 3080.2674 3521.7562 3205.3513 3371.6600 3423.4577 3347.3443 7.66_661.2909m/z 661.2909 7.66 1154.8159 1285.7088 1168.9725 1218.2265 1262.5110 1248.7963 7.66_763.2532m/z 763.2532 7.66 575.9384 688.7927 600.7649 649.7256 664.3007 666.0862 7.68_181.0859m/z 181.0859 7.68 164.3731 225.6208 170.9054 171.1951 228.0315 156.7046 C6H10N6O Dacarbazine Dacarbazine 4305 MEDIUM 7.68_259.0658m/z 259.0658 7.68 1137.8509 1090.7200 1068.1481 1045.8342 1047.7544 1097.9347 7.68_283.0271m/z 283.0271 7.68 789.6276 807.1544 774.7791 730.4362 746.6572 756.7654 C15H10O7 Quercetin Quercetin 16243 MEDIUM 7.68_328.1205m/z 328.1205 7.68 6805.3952 7174.8759 6808.9094 6849.1192 6984.2074 7043.5071 7.68_355.0491m/z 355.0491 7.68 845.5418 840.9225 876.5881 861.2368 848.0045 930.7487 7.68_358.1938m/z 358.1938 7.68 704.3452 812.1842 752.5225 709.5354 749.5157 741.9148 7.68_427.1948m/z 427.1948 7.68 11690.8053 12737.1512 11864.1307 12110.1880 12314.1359 12433.5765 7.68_559.1673m/z 559.1673 7.68 5184.3373 5529.5811 5228.7131 5258.1503 5369.4081 5347.9428 7.69_240.0953n 239.0912 7.69 2551.9282 2858.0512 2518.6773 2648.2900 2564.1624 2650.8149 7.69_287.1472m/z 287.1472 7.69 4198.0908 4389.5720 4103.9761 4243.5567 4203.5546 4305.0565 7.70_191.0691m/z 191.0691 7.70 708.7478 716.2108 694.0714 714.2309 729.8418 797.7579 7.70_199.1329m/z 199.1329 7.70 310.6350 335.6266 324.5953 329.3511 331.9304 333.7569 7.70_294.1351m/z 294.1351 7.70 2942.0540 3275.7946 2189.7949 2174.3410 1702.7839 1860.5907 7.70_307.0831m/z 307.0831 7.70 1312.8193 1366.5224 1247.6778 1269.8532 1317.1693 1337.9071 7.71_135.0440m/z 135.0440 7.71 281.6340 330.9774 327.4007 275.6081 274.0366 354.7635 7.71_160.9562m/z 160.9562 7.71 3042.9314 2972.0360 2988.1066 2908.7566 2937.6212 3004.3373 7.71_162.9531m/z 162.9531 7.71 1915.2295 1883.6001 1874.7670 1838.5899 1907.1676 1866.5524 7.71_167.0698m/z 167.0698 7.71 621.5377 685.6034 636.5632 616.1498 591.1251 618.2244 7.71_231.0503m/z 231.0503 7.71 8939.3756 9575.0711 9087.4818 9358.4318 9406.2612 9440.9866 7.71_231.5516m/z 231.5516 7.71 1639.9180 1810.3496 1651.8889 1739.3546 1815.8520 1847.2057 7.71_240.9127m/z 240.9127 7.71 6180.3487 6274.9416 6034.1020 5979.3748 6013.4801 6304.0256 7.71_242.9099m/z 242.9099 7.71 4642.4939 4667.2453 4632.8716 4466.0152 4616.5790 4736.0660 7.71_244.9065m/z 244.9065 7.71 734.2370 719.7174 708.5931 681.5827 672.7729 741.7428 7.71_255.0757m/z 255.0757 7.71 752.9792 690.9710 624.2704 691.4207 662.3802 706.7852 7.71_343.1374m/z 343.1374 7.71 6084.6741 6481.8879 6100.0330 6055.0039 6053.1181 6185.4767 7.71_347.1694m/z 347.1694 7.71 9462.7267 10111.4650 9489.6046 9624.0461 9945.7008 9961.8650 7.71_657.2507m/z 657.2507 7.71 1865.3675 2057.9833 1909.5469 1960.9830 1917.9242 2028.9761 7.72_152.0850n 151.0753 7.72 2049.1887 2306.2181 2073.1283 2161.6594 2165.6732 2234.2119 7.72_342.1003m/z 342.1003 7.72 15064.1242 16715.1289 15433.9147 15503.2267 16210.2650 16613.9591 7.73_156.0574m/z 156.0574 7.73 899.8331 1124.1371 1035.8557 1002.9050 966.7992 1067.8100 7.73_580.2183m/z 580.2183 7.73 2949.9174 3693.9062 3147.2611 3192.5903 3261.6715 3321.2803 7.73_602.1747m/z 602.1747 7.73 14109.5587 15492.7384 14589.6242 14745.2471 15099.6374 15081.6622 7.73_876.2508m/z 876.2508 7.73 369.1214 738.1497 549.0346 578.1383 562.0224 565.4176 7.74_143.0498m/z 143.0498 7.74 1322.1957 1487.2275 1317.5246 1340.2026 1302.1701 1432.1904 7.74_169.0649m/z 169.0649 7.74 10802.5745 13245.4148 11646.0627 11801.2306 11923.6595 12644.3511 C12H10O 4-Phenylphenol 34422 MEDIUM 7.74_171.0806m/z 171.0806 7.74 4396.8845 5292.3755 4451.9859 4408.1053 4375.8953 5009.6050 7.74_215.0705m/z 215.0705 7.74 7203.8322 8265.8354 7367.8913 7257.2578 7532.2100 8037.3459 7.74_251.0370m/z 251.0370 7.74 1270.9700 1245.3666 1237.2448 1133.1743 1152.5935 1208.6585 7.74_257.0982m/z 257.0982 7.74 1023.4833 943.7296 977.5368 1009.7589 906.7564 951.1682 7.74_273.0199m/z 273.0199 7.74 795.1960 791.9069 760.3179 758.2163 687.3101 822.9771 7.74_295.0282m/z 295.0282 7.74 138056.1629 156634.2576 146661.5241 145724.0102 151390.5769 153289.5017 7.74_295.1697m/z 295.1697 7.74 3315.5490 4182.0669 3437.8537 3202.6325 3483.3119 3914.9399 7.74_317.0096m/z 317.0096 7.74 2224.8436 2076.5404 2172.1329 2136.6091 2112.1158 2166.9888 7.74_378.9816m/z 378.9816 7.74 475.4593 384.7591 373.8150 286.6551 352.6883 432.4998 7.74_384.9963m/z 384.9963 7.74 641.2854 544.9857 613.0224 579.3037 587.0161 602.3734 7.74_424.9852m/z 424.9852 7.74 570.9786 590.8558 582.4163 558.4449 556.2708 585.7876 7.74_436.1254m/z 436.1254 7.74 6741.7981 6937.2908 6706.9945 6680.0574 6762.0093 6842.2902 7.75_139.1116m/z 139.1116 7.75 127.0567 97.1018 131.9803 109.2649 115.9898 107.6810 C9H18O2 Isoamyl butyrate MEDIUM 7.75_234.0758m/z 234.0758 7.75 1171.9366 1162.5523 1166.1698 1127.2233 1166.3713 1222.7177 7.75_236.0903m/z 236.0903 7.75 155.4964 189.9015 197.9318 188.8048 131.9731 182.5629 7.75_276.0890m/z 276.0890 7.75 4622.3048 5044.6879 4575.5055 4560.2247 4718.4192 4744.2343 7.75_480.1280m/z 480.1280 7.75 1990.8719 1985.3519 1949.6036 1893.8311 1798.5444 1930.3544 7.75_501.9737m/z 501.9737 7.75 1681.8991 1662.7158 1604.4395 1657.3740 1571.2823 1720.6620 7.75_503.9702m/z 503.9702 7.75 1940.4755 1880.6397 1962.6768 1841.4059 1910.6084 2066.1889 7.75_505.9681m/z 505.9681 7.75 2367.6261 2179.2844 2317.4866 2255.8374 2243.9745 2487.2482 7.76_128.0349m/z 128.0349 7.76 347.0951 441.4062 406.0365 409.2715 455.2572 463.2450 7.76_164.0470m/z 164.0470 7.76 882.3370 1028.0402 904.9540 965.7615 1000.3729 1002.8868 7.76_227.0900m/z 227.0900 7.76 1437.8553 1323.9383 1301.1121 1354.8773 1329.3224 1317.9608 7.76_259.0274m/z 259.0274 7.76 6781.1841 7471.9172 7043.2433 6964.9607 6991.7802 7295.8301 7.76_447.0919m/z 447.0919 7.76 9139.3501 10304.8955 9599.9076 9620.5928 9667.4676 9932.4809 7.76_469.0762m/z 469.0762 7.76 2028.1666 2032.6437 1930.0567 1917.5763 1924.2175 2030.0708 7.77_149.0596m/z 149.0596 7.77 840.6897 900.2241 829.7294 835.0241 843.6830 913.9721 C9H10O2 2-Phenylpropionate 2-Phenylpropionate HMDB11743 MEDIUM 7.77_183.1013m/z 183.1013 7.77 667.6222 704.0266 677.1151 730.4500 639.8322 735.1699 C10H18O4 Sebacic acid Sebacic acid HMDB00792 MEDIUM 7.77_242.1138m/z 242.1138 7.77 411.7558 457.1812 419.1295 425.0814 452.0868 450.2310 7.77_319.1888m/z 319.1888 7.77 488.8242 476.4745 508.9501 548.6416 517.1340 612.2686 7.77_421.1652m/z 421.1652 7.77 5042.9622 5349.9702 5107.4037 5084.0035 5097.1841 5191.6101 7.78_141.0911m/z 141.0911 7.78 1520.8672 1599.2284 1492.4614 1465.9706 1469.2913 1549.4584 C8H14O2 2-Propenyl 3-methylbutanoate MEDIUM 7.78_159.0443m/z 159.0443 7.78 360.0742 497.8013 441.2394 462.8882 447.3270 430.2816 7.78_186.0838m/z 186.0838 7.78 141.7022 240.9725 158.3766 155.1894 148.1808 211.1736 7.78_297.0959m/z 297.0959 7.78 13758.8206 15106.1355 14222.0903 14442.7009 15251.0262 15342.7407 7.78_517.1949m/z 517.1949 7.78 7579.1612 7751.3512 7636.7688 7558.3444 7707.8799 7810.3503 7.78_527.2478m/z 527.2478 7.78 6255.8658 6473.6245 6369.7137 6360.5113 6356.2221 6614.5182 7.78_544.1919m/z 544.1919 7.78 4655.6163 4700.3471 4582.0324 4696.0843 4683.5079 4825.4068 7.78_624.1903m/z 624.1903 7.78 2626.6723 3070.0436 2798.5564 2746.8121 2669.0784 2738.9698 7.78_646.1624m/z 646.1624 7.78 4730.9217 5384.6497 5062.8652 5152.2846 5184.2020 5456.1422 7.79_147.0436m/z 147.0436 7.79 134.6386 153.1411 156.8830 150.0034 160.2351 182.9559 C9H10O3 3-Phenoxypropionic acid HMDB02229 MEDIUM 7.79_154.0984n 153.0913 7.79 6847.9948 7611.3910 7056.7430 6988.8518 7244.4335 7238.1533 7.79_155.0718m/z 155.0718 7.79 153.9714 191.6887 169.7616 154.7379 198.4317 175.0648 C8H14O4 Suberic acid Suberic acid HMDB00893 MEDIUM 7.79_198.0883n 197.0815 7.79 29870.7600 33264.3225 30803.5511 30837.4710 31636.8920 32286.4423 C10H14O4 Guaifenesin Guaifenesin MEDIUM 7.79_219.0631m/z 219.0631 7.79 6434.7892 6269.3203 6292.9935 6099.6504 6177.3743 6288.9938 7.79_259.1158m/z 259.1158 7.79 2903.6251 3117.0784 3015.1737 2995.0845 3140.6723 3115.1122 7.79_281.0336m/z 281.0336 7.79 3936.5072 3653.2271 3686.7397 3552.1792 3530.0720 3803.2935 7.79_294.9706m/z 294.9706 7.79 748.0318 1015.4927 828.3632 834.9575 852.1503 943.4160 C8H10AsN2NaO4 Tryparsamide MEDIUM 7.79_298.9675m/z 298.9675 7.79 707.4078 1029.3579 802.7468 765.2485 738.4754 836.3247 7.79_301.1528m/z 301.1528 7.79 1397.8623 1448.9316 1434.2703 1380.6704 1394.8564 1447.1657 7.79_342.0029m/z 342.0029 7.79 653.2334 567.3697 642.2546 563.9459 605.8347 572.4512 C16H12CoF2N2O2 Bis(3-fluorosalicylaldehyde)-ethylenediimine-cobalt MEDIUM 7.79_349.0217m/z 349.0217 7.79 677.8561 586.3035 673.7556 637.5063 611.1150 683.1705 7.79_399.1515m/z 399.1515 7.79 8828.2390 9733.6920 9161.9461 9265.1652 9401.5057 9456.3475 7.79_96.9603m/z 96.9603 7.79 815.1578 745.7159 803.1741 751.6394 741.6504 744.8243 H2O4S Sulfuric acid Trichilin A 26836 MEDIUM 7.80_111.0444m/z 111.0444 7.80 211.6470 230.4620 224.7798 215.6168 222.8105 211.9930 C6H10O3 Ketoleucine Ketoleucine 48430 MEDIUM 7.80_159.1016m/z 159.1016 7.80 1835.4125 1927.2083 1808.3359 1855.6468 1902.6153 1883.3144 7.80_244.1201m/z 244.1201 7.80 226.2878 276.2347 245.5806 203.1306 210.2181 264.0364 7.80_255.0336m/z 255.0336 7.80 326.5245 346.8079 340.6178 333.3267 329.7152 360.1056 7.80_287.0507m/z 287.0507 7.80 2461.3148 2465.7876 2323.9883 2336.6788 2301.8793 2409.7911 7.80_296.9678m/z 296.9678 7.80 783.7315 1062.7850 792.5424 824.5311 837.9146 933.2811 7.80_337.0411m/z 337.0411 7.80 4217.3244 4555.0821 4129.0157 4059.4001 3788.1433 3947.2313 7.80_419.1307m/z 419.1307 7.80 1928.9629 2197.9561 1995.3362 1998.9652 2059.7884 2107.8985 7.80_528.1203m/z 528.1203 7.80 10524.6537 11238.8050 10619.1085 10740.9691 10643.1565 10797.4294 7.81_258.1561n 257.1494 7.81 14228.9019 15368.1581 14505.9898 14760.5193 15024.0448 15083.5775 7.81_335.1335m/z 335.1335 7.81 5857.4075 6303.2590 6060.1237 6077.1436 6171.2990 6259.8196 7.81_355.1022m/z 355.1022 7.81 4469.3755 4561.8607 4459.2888 4391.0847 4511.5084 4665.7946 7.81_417.1570m/z 417.1570 7.81 13324.4090 13876.9634 13271.0271 13395.5286 13591.9960 13546.9808 7.81_663.1696m/z 663.1696 7.81 4313.0949 4841.3344 4290.1452 4490.4396 4522.2659 4716.7224 7.82_127.0502m/z 127.0502 7.82 278.9409 300.9150 271.0669 278.1796 286.2797 262.9573 C5H10N2O3 L-Glutamine Glutamine 18050 MEDIUM 7.82_205.0513m/z 205.0513 7.82 573.1049 943.9555 709.5706 739.3967 688.1513 793.6212 7.82_273.0781m/z 273.0781 7.82 1694.4920 1772.4956 1619.3167 1644.6418 1564.5012 1655.6588 7.82_349.1392m/z 349.1392 7.82 1881.7068 2064.6464 1913.3228 1921.6607 1952.3820 1990.9938 7.82_390.0578m/z 390.0578 7.82 8638.9499 9573.1106 8484.3450 8497.6632 8951.8281 9128.7803 7.82_447.2024m/z 447.2024 7.82 9464.7596 10676.4527 9946.9868 10112.7459 10413.0835 10534.3410 C24H34O9 T2 Toxin MEDIUM 7.82_475.2447m/z 475.2447 7.82 1155.8523 1215.7516 1172.8735 1197.6016 1199.7737 1215.8593 7.83_427.1950m/z 427.1950 7.83 15367.6171 17065.4164 15956.7337 16040.6320 16339.0336 16524.5096 7.83_477.1749m/z 477.1749 7.83 5323.5008 5823.3929 5401.6718 5577.6181 5482.3632 5627.1990 7.83_481.2312m/z 481.2312 7.83 2166.4774 2196.1687 2144.9925 2161.2849 2151.6146 2223.3252 7.83_505.0348m/z 505.0348 7.83 1014.6311 1049.0585 1080.0642 958.3273 930.0424 1017.7888 7.83_612.1637m/z 612.1637 7.83 2574.1987 2801.2272 2667.5110 2763.9303 2716.8238 2768.9381 7.85_211.1323m/z 211.1323 7.85 340.1693 349.2999 375.5805 298.5821 353.5092 323.7185 7.85_235.0932m/z 235.0932 7.85 590.2537 774.9719 657.9124 652.5660 645.0127 704.1707 7.85_255.1197m/z 255.1197 7.85 3111.1271 3034.1925 2952.2497 2949.0741 2960.6937 2921.7156 7.85_269.0994m/z 269.0994 7.85 146.9728 188.8647 209.1129 195.8220 201.4269 158.9379 7.85_379.1599m/z 379.1599 7.85 44036.4323 50044.2273 46503.3391 47079.9180 48206.2784 48011.7976 7.85_401.1449m/z 401.1449 7.85 6877.6506 7030.8223 6916.0137 7029.4049 7016.0512 7020.0041 7.85_487.6654m/z 487.6654 7.85 282.5194 315.5202 264.5278 254.8599 284.2441 307.3279 7.85_489.1394m/z 489.1394 7.85 3649.4611 3932.3141 3786.6849 3799.7086 3876.4332 3912.6831 7.85_532.1485m/z 532.1485 7.85 6967.8976 7680.7159 7287.8465 7388.0682 7494.2526 7570.8618 7.85_554.1360m/z 554.1360 7.85 2259.9248 2473.0502 2348.7058 2337.3943 2361.5291 2439.8883 7.85_975.3339m/z 975.3339 7.85 1947.5325 2910.7729 2345.5613 2614.3799 2455.1908 2555.0995 7.85_997.3098m/z 997.3098 7.85 274.2030 464.5072 367.8244 330.1767 420.2865 442.0739 7.86_161.0210m/z 161.0210 7.86 2879.6531 2996.2172 2895.0518 2973.2336 2995.8530 3060.4556 7.86_178.0471m/z 178.0471 7.86 228.9706 289.2555 266.3995 276.9207 241.9883 258.1558 7.86_210.0549m/z 210.0549 7.86 1183.8740 1291.4357 1186.6878 1215.1883 1193.2252 1214.4189 7.86_240.9781m/z 240.9781 7.86 15666.7132 16283.1557 15517.0565 15785.3947 16031.8218 15997.8452 7.86_248.0957m/z 248.0957 7.86 21271.6010 23586.2630 21873.2108 21877.1352 22482.1444 22503.6219 7.86_305.0324m/z 305.0324 7.86 3070.7038 3574.1426 3274.8809 3323.1821 3415.1870 3439.4309 7.86_361.0941m/z 361.0941 7.86 3051.2004 3600.4542 3423.1997 3376.6144 3642.6549 3458.0507 7.86_361.1490m/z 361.1490 7.86 23311.8805 25496.1857 23762.7413 24059.3078 24315.9174 24624.5866 7.86_383.1541m/z 383.1541 7.86 5025.3301 5396.1550 5173.7020 5150.4386 5227.6942 5202.0995 7.86_384.0464m/z 384.0464 7.86 352.7980 424.9922 397.2866 394.8336 443.4283 459.1918 7.86_395.1168m/z 395.1168 7.86 2693.6158 2919.8198 2689.9416 2691.9156 2720.5340 2857.4203 7.86_469.1386m/z 469.1386 7.86 3278.0821 3335.2379 3283.4030 3284.0772 3329.1670 3406.6987 7.87_189.0539m/z 189.0539 7.87 1351.2777 1489.7569 1327.6010 1373.1269 1385.4588 1422.2679 7.87_253.0992m/z 253.0992 7.87 1362.3366 1432.3433 1388.4632 1308.9598 1337.7484 1342.8742 7.87_269.0127m/z 269.0127 7.87 3344.9023 3482.3758 3332.6728 3325.4658 3328.9569 3392.3957 7.87_273.1341m/z 273.1341 7.87 868.6103 882.6147 851.7180 910.0636 876.2490 875.8951 7.87_385.1220m/z 385.1220 7.87 11118.2957 11651.6445 10981.4010 11128.5669 11091.1296 11324.9885 7.87_427.1151m/z 427.1151 7.87 2686.5302 2882.6568 2741.2113 2802.5142 2714.8700 2744.0492 7.87_514.1372m/z 514.1372 7.87 3838.4759 4235.5173 3972.9703 3892.8220 3782.4391 4002.4270 7.87_549.1546m/z 549.1546 7.87 5476.7840 5772.3599 5457.0617 5564.3895 5637.7946 5754.9170 7.88_163.0366m/z 163.0366 7.88 558.7755 566.1633 575.1498 512.7194 579.3287 567.9505 7.88_191.0678m/z 191.0678 7.88 560.0945 564.5384 557.3363 602.4210 499.6482 553.3855 7.88_193.1225m/z 193.1225 7.88 152.2196 155.8223 155.8048 150.4829 151.3938 150.0074 7.88_237.1030m/z 237.1030 7.88 1419.3333 1544.1244 1431.2740 1443.5146 1440.8453 1465.9346 7.88_273.0431m/z 273.0431 7.88 4491.6574 5031.7201 4705.2925 4823.0920 4800.3539 4944.6879 7.88_287.0911m/z 287.0911 7.88 2105.1283 2112.4483 2072.3684 2086.4440 2081.3882 2110.9549 7.88_336.0294m/z 336.0294 7.88 298.0534 310.6444 265.6753 255.7587 254.0321 288.0425 7.88_372.9762m/z 372.9762 7.88 174.0775 268.9067 219.9884 245.3978 236.1043 261.7026 7.88_501.6405m/z 501.6405 7.88 913.2263 1032.9800 1015.4563 918.5281 1026.8291 1026.3913 7.90_133.0652m/z 133.0652 7.90 267.0109 402.4328 279.7628 363.1038 322.1490 361.5093 7.90_213.0218m/z 213.0218 7.90 4782.6182 5151.6283 4913.0020 4898.7671 4810.3812 5010.6304 7.90_230.0816m/z 230.0816 7.90 1056.1170 1142.2539 1105.1449 1156.8680 1151.9801 1165.7208 7.90_364.0512m/z 364.0512 7.90 907.7909 1115.9333 977.7324 994.7246 953.9673 931.0387 7.90_370.9786m/z 370.9786 7.90 138.3903 222.1144 160.2616 199.4391 204.0194 193.3628 7.90_783.4753m/z 783.4753 7.90 1047.8378 1712.5933 1597.3175 1813.0132 1500.2674 1653.4080 7.90_793.5046m/z 793.5046 7.90 2884.3120 4151.3038 4260.3923 4609.4046 3844.5009 4151.4833 7.91_203.1272m/z 203.1272 7.91 664.1262 669.2872 692.8661 624.9823 646.0667 670.7427 7.91_207.0634m/z 207.0634 7.91 1505.2194 1608.6190 1529.6210 1489.5752 1452.9429 1650.6994 7.91_317.1475m/z 317.1475 7.91 5098.4044 5267.5521 5075.6752 5132.7865 5103.3075 5155.2441 7.92_171.0812m/z 171.0812 7.92 820.0898 866.8530 823.1622 814.5189 781.7653 837.3573 7.92_186.0884m/z 186.0884 7.92 448.9043 511.8395 477.6300 459.7382 428.7207 463.2112 7.92_213.1120m/z 213.1120 7.92 286.6511 284.3314 282.7737 273.5479 262.9062 253.2663 7.92_231.1224m/z 231.1224 7.92 704.6256 779.6755 720.1245 723.7711 751.1197 761.9978 7.92_241.0528m/z 241.0528 7.92 1135.9969 1099.4131 1157.3729 1044.2007 1062.6817 1106.3696 7.92_391.1043m/z 391.1043 7.92 55813.0956 61250.1136 57632.3937 58155.1761 59193.7438 59421.3325 7.92_421.1663m/z 421.1663 7.92 2884.2011 3055.1248 2909.0771 2984.4874 3000.6616 2949.1097 7.92_459.0915m/z 459.0915 7.92 3373.9488 3379.7489 3352.4998 3405.3377 3363.3463 3346.7955 7.92_475.0563m/z 475.0563 7.92 1555.3783 1478.1811 1535.3629 1519.5037 1524.4162 1516.1065 7.92_481.0738m/z 481.0738 7.92 1246.0276 1105.6783 1219.7955 1216.4206 1171.0425 1183.0725 7.92_481.2399m/z 481.2399 7.92 446.2627 585.5613 521.1023 517.5631 541.3626 524.6634 7.92_490.0207m/z 490.0207 7.92 1031.1604 934.2325 1058.3409 1057.6955 1082.6937 938.6876 7.92_573.2729m/z 573.2729 7.92 2133.7694 2428.1084 2231.4815 2313.7503 2301.1847 2328.0375 7.92_783.2104m/z 783.2104 7.92 1165.1806 1808.9257 1385.1496 1580.5991 1474.3608 1619.5795 7.92_805.1960m/z 805.1960 7.92 1111.9489 1505.2761 1285.7462 1319.1511 1369.2344 1379.3283 7.92_827.2161m/z 827.2161 7.92 1921.0081 3290.9101 2336.2931 2667.6880 2776.6551 2856.1782 7.93_100.0038m/z 100.0038 7.93 217.0983 242.1591 248.8194 287.6658 350.2950 324.5604 C3H5NO4 Bovinocidin Bovinocidin 16348 MEDIUM 7.93_114.0278m/z 114.0278 7.93 255.1325 347.5613 281.0483 293.2935 280.0036 308.5548 7.93_142.0657m/z 142.0657 7.93 425.2627 460.1788 409.2285 502.6644 580.0477 552.4324 C10H11NO Tryptophanol Tryptophanol HMDB03447 HIGH 7.93_367.2220m/z 367.2220 7.93 3250.7292 3637.7168 3395.1180 3482.4301 3488.8844 3773.8522 7.93_821.2304m/z 821.2304 7.93 1177.7382 1937.4501 1407.7255 1516.3232 1614.0859 1545.6999 7.93_843.2203m/z 843.2203 7.93 550.2841 837.9520 701.3010 778.4991 765.7121 793.0199 7.94_103.0028m/z 103.0028 7.94 109.4650 155.8862 158.0412 167.1411 135.1838 147.7014 7.94_160.9563m/z 160.9563 7.94 1321.1660 1308.4201 1326.6634 1322.9450 1290.2750 1270.4072 7.94_162.9531m/z 162.9531 7.94 777.5442 818.3878 760.7958 758.1547 759.1412 770.8391 7.94_217.1065m/z 217.1065 7.94 12245.2366 13361.7747 12371.8405 12520.4125 12419.4966 12884.8027 7.94_239.0889m/z 239.0889 7.94 2112.9040 2195.2474 2018.4708 2115.8185 2103.2992 2048.7679 7.94_262.0941n 243.0762 7.94 4699.1560 4946.8328 4588.2319 4888.1643 4641.9767 5065.8022 7.94_294.1343m/z 294.1343 7.94 1042.7707 1249.6457 1108.4952 1068.8151 1127.0713 1221.2942 7.94_301.0656m/z 301.0656 7.94 2576.7366 2585.4829 2536.1637 2510.7460 2490.2192 2566.7381 7.94_336.9880m/z 336.9880 7.94 6051.1667 6632.5825 6167.0554 6227.6609 6268.1528 6422.0578 7.94_338.9853m/z 338.9853 7.94 4796.0104 5455.1602 5005.4187 5000.2180 5230.6856 5215.8420 7.94_358.1959m/z 358.1959 7.94 992.3796 1070.4148 1042.8741 996.1639 970.3261 1019.4507 7.94_404.9747m/z 404.9747 7.94 739.8815 715.7038 693.2152 651.6876 683.5839 681.5221 7.94_406.9720m/z 406.9720 7.94 547.8388 500.2778 484.0403 487.8234 493.1255 520.8857 7.94_429.1304m/z 429.1304 7.94 22149.7200 23770.8388 22753.8706 22806.8484 23136.6517 23120.0036 7.94_497.1173m/z 497.1173 7.94 1811.6289 1698.9719 1769.3166 1808.7170 1680.4607 1721.7977 7.95_271.0575m/z 271.0575 7.95 820.2352 833.0481 765.3445 799.5093 814.6983 849.2640 7.95_275.1472m/z 275.1472 7.95 498.9363 487.7576 461.3590 430.6201 459.6550 423.3333 7.95_292.1174m/z 292.1174 7.95 2319.6359 2458.1095 2242.2200 2330.2718 2325.3957 2376.5299 7.95_381.1029m/z 381.1029 7.95 2440.0452 2787.6049 2555.7680 2479.1431 2458.0406 2578.9250 7.95_477.1736m/z 477.1736 7.95 3707.4866 4161.4612 3877.3679 3971.5369 4086.8797 4127.8310 7.95_559.2947m/z 559.2947 7.95 5545.1768 6079.1128 5705.8469 5797.6316 5909.0908 6020.3656 7.96_159.1016m/z 159.1016 7.96 672.9155 675.8503 648.7667 673.1830 660.7889 636.3793 7.96_204.1353n 185.1175 7.96 2429.4090 2743.3140 2495.4618 2527.4100 2619.7615 2564.3193 7.96_247.1537m/z 247.1537 7.96 1708.8448 1873.8371 1842.3377 1739.2538 1763.7169 1768.8512 7.96_321.1537m/z 321.1537 7.96 5219.9426 5824.6113 5417.7818 5513.0833 5498.7510 5564.5235 7.96_363.1641m/z 363.1641 7.96 8743.7187 9537.1381 8823.1130 8947.1429 9137.9029 9164.0568 7.97_148.0520m/z 148.0520 7.97 1328.8462 1543.0612 1345.0772 1351.4818 1403.0469 1447.5280 7.97_163.0756m/z 163.0756 7.97 921.1099 1076.7318 992.6008 944.6330 944.4750 977.1821 C10H12O2 3-Phenylbutyric acid 3-Phenylbutyric acid HMDB01955 HIGH 7.97_243.0328m/z 243.0328 7.97 28242.5734 31976.1210 28615.9763 29165.6321 29718.0231 30065.7478 7.97_365.1363m/z 365.1363 7.97 2141.3048 2248.8922 2131.8938 2145.9278 2139.6308 2136.6982 7.97_591.3199m/z 591.3199 7.97 569.6788 565.9546 544.1573 573.4555 561.2556 585.4316 7.97_79.9578m/z 79.9578 7.97 116.9368 136.3475 110.2907 134.5305 127.4769 127.9312 7.98_135.0805m/z 135.0805 7.98 93.0534 128.4974 100.0716 131.9141 89.7384 116.6887 C9H12O 2-Isopropylphenol 38506 MEDIUM 7.98_411.1995m/z 411.1995 7.98 3001.5748 3223.5978 2976.4145 3209.5997 3186.7800 3223.8318 7.98_445.0764m/z 445.0764 7.98 1023.5009 1188.7926 1162.5834 1159.6623 1134.7885 1200.3654 C21H20O12 Isoquercitrin HMDB37362 MEDIUM 7.98_661.3028m/z 661.3028 7.98 1167.5928 1324.5989 1207.9326 1298.3381 1309.5213 1372.9395 7.99_171.1013m/z 171.1013 7.99 1153.8739 1187.0188 1115.2539 1173.6677 1168.1842 1150.1662 7.99_179.0705m/z 179.0705 7.99 645.0535 883.8003 718.3453 749.0144 784.6407 742.3162 C10H12O3 3-Methoxybenzenepropanoic acid 3-Methoxybenzenepropanoic acid HMDB11751 HIGH 7.99_187.0965m/z 187.0965 7.99 262.5410 306.8420 261.6973 282.1331 267.3082 271.9682 C9H16O4 Azelaic Acid Azelaic acid 48131 MEDIUM 7.99_196.0264m/z 196.0264 7.99 75.7287 102.8238 75.1847 56.2850 32.9889 110.4124 7.99_259.0273m/z 259.0273 7.99 3026.4788 3263.4577 2985.4019 2937.4106 3081.3580 3022.2445 7.99_269.0377m/z 269.0377 7.99 433.6513 475.2416 387.5936 430.2107 441.3180 470.6384 7.99_305.1487m/z 305.1487 7.99 275.7435 295.3935 280.2176 267.2706 270.3789 287.5260 7.99_437.0960m/z 437.0960 7.99 2742.5540 2981.2219 2822.0329 2773.0625 2800.1505 2836.4647 7.99_523.2106m/z 523.2106 7.99 9657.2393 10308.2157 9864.3466 9927.8798 10077.6113 10155.7840 8.00_116.0349m/z 116.0349 8.00 238.0357 249.0661 238.0670 266.1049 278.1869 259.3005 8.00_183.1015m/z 183.1015 8.00 1901.4984 2219.3126 1945.5062 1991.6677 2003.8359 2001.4931 C10H18O4 Sebacic acid Sebacic acid HMDB00792 HIGH 8.00_189.1109m/z 189.1109 8.00 384.1587 379.2605 310.0427 334.3957 411.5639 368.2889 8.00_253.1396m/z 253.1396 8.00 492.1123 473.9934 479.4260 453.0985 473.4641 521.9920 8.00_337.0486m/z 337.0486 8.00 963.5443 964.2706 940.3085 1003.5066 1090.0844 1024.7272 8.00_340.0845m/z 340.0845 8.00 3118.3944 3402.6851 3083.8224 3233.7727 3319.0907 3206.3976 8.00_427.1208m/z 427.1208 8.00 1666.5335 1636.1385 1603.5619 1538.2263 1653.8519 1618.8365 8.00_628.2220m/z 628.2220 8.00 1222.8156 1353.9523 1255.5477 1319.8854 1313.4802 1295.7695 8.01_282.9909m/z 282.9909 8.01 524.2549 647.9337 525.3937 560.0914 569.3073 556.7761 8.02_235.0933m/z 235.0933 8.02 858.3094 872.8469 836.4959 798.1599 879.4786 831.9210 8.02_345.0637m/z 345.0637 8.02 966.3240 1132.9293 935.7661 896.3489 902.3759 1012.1398 8.02_367.0157m/z 367.0157 8.02 1791.8228 1948.8178 1857.7038 1767.9713 1791.5559 1841.9039 8.02_421.1666m/z 421.1666 8.02 2249.0672 2420.8566 2219.2991 2296.6016 2249.8861 2320.1520 8.02_449.1071m/z 449.1071 8.02 1494.4628 1586.8991 1504.0434 1530.6663 1588.5608 1547.5021 8.02_463.1224m/z 463.1224 8.02 5275.2276 5703.1181 5361.4397 5513.6521 5510.9988 5525.0113 8.03_175.0965m/z 175.0965 8.03 289.9249 285.7216 257.9107 267.7768 273.6378 256.9756 C8H18O5 Tetraethylene Glycol Tetraethylene glycol 44920 MEDIUM 8.03_359.1338m/z 359.1338 8.03 13331.7667 14472.5703 13637.6919 13851.3895 14248.5127 14144.5431 8.03_361.0680m/z 361.0680 8.03 716.8364 935.4913 817.9607 787.4479 942.3778 863.1923 8.03_557.8691m/z 557.8691 8.03 168.3044 64.2336 85.1384 84.4330 76.7008 128.8675 8.04_159.0449m/z 159.0449 8.04 128.7427 249.1427 193.5229 191.2564 240.3314 221.9644 8.04_285.1299m/z 285.1299 8.04 7117.5171 7234.9818 6917.9104 7037.4553 7040.5992 7119.5740 8.04_313.1623m/z 313.1623 8.04 2226.5582 2214.9553 2085.4988 2053.6191 2097.6483 2197.9543 8.04_353.1014m/z 353.1014 8.04 5127.2654 5312.3419 5049.5003 5112.5770 5151.3924 5208.1459 8.04_497.2342m/z 497.2342 8.04 7595.5250 8285.6742 7592.6346 7873.4667 8049.6331 7999.5047 8.05_213.1118m/z 213.1118 8.05 288.4524 282.7835 241.7208 267.1158 304.5717 279.1081 8.05_231.5519m/z 231.5519 8.05 39.2997 48.8590 52.2545 48.3583 50.7287 40.0212 8.05_289.1263m/z 289.1263 8.05 1901.0799 1820.1287 1831.9337 1832.6555 1829.7109 1801.4532 8.05_349.1474m/z 349.1474 8.05 6387.9754 6884.4432 6458.0262 6506.9701 6746.7868 6725.8715 8.05_364.0484m/z 364.0484 8.05 2572.7885 2748.8026 2589.7068 2773.3280 2931.0538 2838.2105 8.05_449.1996m/z 449.1996 8.05 3277.2692 3492.3366 3317.1350 3330.5067 3366.3662 3441.3597 8.05_465.1947m/z 465.1947 8.05 3394.2038 3695.0151 3367.1057 3457.2266 3557.6154 3582.5678 8.05_96.9601m/z 96.9601 8.05 251.4301 227.2167 227.5730 222.4032 232.7109 225.0550 H2O4S Sulfuric acid Trichilin A 26836 MEDIUM 8.06_503.1509m/z 503.1509 8.06 1652.4907 1731.4463 1622.7392 1656.2774 1673.6871 1675.6337 8.07_203.1269m/z 203.1269 8.07 694.9328 830.6620 708.4434 713.6353 724.0380 764.2782 8.07_287.1480m/z 287.1480 8.07 2279.1737 2346.2255 2232.1256 2295.3035 2225.5225 2252.0545 8.07_427.1929m/z 427.1929 8.07 14157.6576 15191.8250 14313.4152 14658.4819 14667.0494 15040.6912 8.08_220.9674m/z 220.9674 8.08 469.9936 482.3480 450.4577 436.3731 432.0260 456.7920 8.08_244.1253m/z 244.1253 8.08 1803.4336 2047.6175 1758.6558 1796.6187 1808.3641 1959.9534 8.08_331.0384m/z 331.0384 8.08 2881.4024 3305.8401 2828.5273 2827.2597 2936.2559 2990.8638 8.08_572.1506m/z 572.1506 8.08 1927.2028 2039.2790 1937.7574 1951.4208 2022.9236 1957.8767 8.09_141.0913m/z 141.0913 8.09 1373.6508 1405.2933 1343.1757 1374.6809 1423.3146 1411.0930 C8H14O2 4-Hydroxyoctenal MEDIUM 8.09_166.0324m/z 166.0324 8.09 363.8706 413.1019 411.8298 465.9668 490.5512 486.3841 8.09_196.0278m/z 196.0278 8.09 72.3878 90.7623 101.4437 55.8226 86.6310 88.5839 8.09_197.1168m/z 197.1168 8.09 126.6554 185.3243 122.9417 143.0151 148.0057 165.4122 8.09_207.0637m/z 207.0637 8.09 2415.3677 2570.1323 2339.6219 2406.0275 2414.7514 2521.3954 8.09_215.1271m/z 215.1271 8.09 569.9356 588.4660 580.8011 585.5046 627.0571 630.3647 8.09_269.0361m/z 269.0361 8.09 1274.4776 1284.7882 1186.6131 1137.0618 1250.9807 1233.8698 8.09_283.1514m/z 283.1514 8.09 342.7561 329.8681 352.6544 313.7157 329.6391 340.3724 8.09_310.0899m/z 310.0899 8.09 994.2899 1055.4375 942.0980 940.1082 934.1747 976.4033 8.09_348.0794m/z 348.0794 8.09 473.6086 475.4077 468.1528 430.2361 439.2689 429.3228 8.09_373.1491m/z 373.1491 8.09 4077.6403 4331.5272 4053.7244 4188.9393 4152.1927 4216.0958 8.09_557.2547m/z 557.2547 8.09 1529.5875 1743.1746 1587.4876 1635.5252 1636.9138 1674.9709 8.10_253.1423m/z 253.1423 8.10 296.3189 314.5971 278.2177 266.2107 329.6031 301.9494 8.10_273.0434m/z 273.0434 8.10 5596.9049 6156.2300 5648.1249 5634.4654 5860.1669 6029.4901 8.10_327.1070m/z 327.1070 8.10 4308.7813 4638.1530 4261.4584 4401.3370 4424.0282 4483.4768 C15H20O8 Anisatin MEDIUM 8.12_259.1165m/z 259.1165 8.12 2280.3496 2170.0458 2141.8604 2204.5372 2243.4070 2198.8765 8.12_307.9993m/z 307.9993 8.12 1348.3083 1463.8548 1313.2899 1346.3770 1394.3654 1370.6171 8.12_477.1056m/z 477.1056 8.12 4168.1309 4551.1507 4172.6084 4345.6064 4404.6245 4379.4965 8.12_838.9740m/z 838.9740 8.12 422.0659 907.0995 649.3508 716.9236 752.1638 810.3736 8.12_839.4755m/z 839.4755 8.12 169.9314 532.1202 316.4428 354.3176 335.2216 416.6772 8.13_308.1464m/z 308.1464 8.13 273.1085 341.9904 272.0856 309.0942 302.8087 310.4205 8.13_392.1770m/z 392.1770 8.13 657.6395 708.3572 667.4303 730.0175 715.7894 694.5284 8.14_187.0960m/z 187.0960 8.14 285.7111 377.1096 334.7708 350.2558 346.8598 368.2277 C9H16O4 Azelaic Acid Azelaic acid 48131 MEDIUM 8.14_253.0638m/z 253.0638 8.14 1343.9674 1339.0020 1287.3937 1299.2890 1302.0625 1378.3535 8.14_253.5650m/z 253.5650 8.14 10.1709 34.5639 34.6441 35.5426 23.2380 30.0448 8.15_205.0883m/z 205.0883 8.15 440.9741 536.7907 439.2658 489.3437 515.0987 549.8851 8.15_361.1495m/z 361.1495 8.15 19378.5262 21396.9889 20138.6652 20347.1019 20727.8783 21079.8198 C20H23F3N2O2 CP-122721 MEDIUM 8.15_403.1635m/z 403.1635 8.15 9714.8937 10670.3432 10020.3571 10128.8279 10211.4163 10461.1417 8.15_457.1366m/z 457.1366 8.15 6735.1927 7319.3938 6849.2455 6962.9874 7031.4761 7088.4406 8.16_211.0626m/z 211.0626 8.16 809.2146 877.6212 797.5640 775.6285 758.1746 797.8895 8.16_249.1120m/z 249.1120 8.16 1207.4078 1246.6914 1167.2253 1160.1857 1195.1937 1206.4374 8.16_291.0178m/z 291.0178 8.16 716.6238 776.0689 753.4226 763.2294 806.0721 827.0436 8.16_304.1197m/z 304.1197 8.16 1918.5541 2292.9013 2069.6336 2048.0892 2103.3763 2173.9383 8.16_322.0927m/z 322.0927 8.16 5859.4671 6382.4573 6052.2611 6031.3254 6230.8459 6206.0635 8.16_340.0887m/z 340.0887 8.16 2367.9407 2434.2188 2314.8252 2365.6374 2432.3976 2487.6681 8.16_365.0920m/z 365.0920 8.16 5895.3186 6147.2228 5947.8143 5963.0025 6014.2368 6236.7464 8.16_394.0977m/z 394.0977 8.16 6282.2937 6760.0270 6362.4916 6385.2004 6384.9636 6629.8535 8.17_134.9873m/z 134.9873 8.17 626.6650 438.8997 503.8175 496.2972 498.4031 505.9709 8.17_313.1587m/z 313.1587 8.17 2920.5862 2965.5318 2847.4315 2837.7216 2828.5393 2860.1092 8.17_387.0767m/z 387.0767 8.17 5632.2645 6032.3718 5560.5493 5633.4909 5713.9760 5814.1006 C17H18N4O6S Oxasulfuron MEDIUM 8.17_451.2138m/z 451.2138 8.17 1240.5001 1375.4663 1225.6184 1252.5303 1245.4850 1314.3455 8.18_152.0830n 133.0652 8.18 395.5240 471.2511 436.2725 442.2475 445.3544 491.2481 8.18_211.1329m/z 211.1329 8.18 516.4018 611.8953 555.2522 537.1949 588.0498 600.4330 8.18_213.0200m/z 213.0200 8.18 7011.6912 6874.1155 6778.4751 6947.6246 6862.5471 7013.7693 C12H8O5 9-Hydroxy-4-methoxypsoralen MEDIUM 8.18_215.0373m/z 215.0373 8.18 3242.5101 3356.7670 3162.0505 3165.9343 3144.0014 3261.2496 8.18_225.1113m/z 225.1113 8.18 754.4058 833.4972 777.5439 779.9157 772.6881 791.0561 8.18_529.2614m/z 529.2614 8.18 1819.2344 1886.3380 1881.3155 1906.2429 1895.9130 1913.4131 8.19_255.1206m/z 255.1206 8.19 6229.8251 6328.9684 6060.5505 6205.9084 6059.7009 6329.3331 8.19_327.1889m/z 327.1889 8.19 585.2265 600.0575 542.9441 579.5024 546.1009 596.7493 8.19_425.1447m/z 425.1447 8.19 39580.9278 43587.6743 41001.9210 41960.5611 42470.6236 43084.6370 8.19_447.1260m/z 447.1260 8.19 4758.2299 5006.2789 4834.2250 4896.1000 5022.2293 5274.8891 8.19_524.0693m/z 524.0693 8.19 1966.5677 2059.5802 1968.1097 1964.5133 1984.9242 2031.1505 8.19_558.1879m/z 558.1879 8.19 4495.4225 4872.8038 4662.3672 4810.8409 4707.4112 4917.8951 8.19_617.2988m/z 617.2988 8.19 1183.4145 1459.3371 1274.0596 1400.9487 1398.6969 1400.4804 8.19_851.2877m/z 851.2877 8.19 448.8962 652.3707 523.5037 530.5986 624.1178 598.0545 8.19_873.2684m/z 873.2684 8.19 392.6675 813.2998 598.5522 758.7757 733.2167 794.0752 8.20_135.0806m/z 135.0806 8.20 104.2256 108.7467 105.2364 120.1515 125.0894 135.5370 C9H12O 2-Isopropylphenol 38506 MEDIUM 8.20_189.0513m/z 189.0513 8.20 1115.4497 1289.5369 1064.6361 1091.8294 1042.0566 1179.5588 8.20_281.0333m/z 281.0333 8.20 565.8685 498.7310 480.3895 415.7954 437.2792 542.7046 8.20_283.1148m/z 283.1148 8.20 2547.4241 2586.4016 2505.8856 2486.5304 2502.6025 2603.7803 8.20_377.1439m/z 377.1439 8.20 3634.0469 3908.4493 3670.3432 3736.4377 3814.9498 3889.2574 8.20_459.1499m/z 459.1499 8.20 10569.3908 11426.9434 10720.0872 10896.6030 11001.8315 11318.9537 8.20_543.1309m/z 543.1309 8.20 3141.9596 3074.8422 3049.6726 3174.9135 3137.7307 3141.1484 8.21_235.0942m/z 235.0942 8.21 293.7081 320.2070 278.7134 264.4498 283.1470 295.2273 8.21_295.1262m/z 295.1262 8.21 2692.8990 2887.9784 2695.3006 2729.9297 2775.7877 2814.4517 8.22_176.1039n 175.0967 8.22 1106.6718 1210.2542 1087.0308 1072.1470 1065.8982 1234.6225 8.22_287.1479m/z 287.1479 8.22 4661.4992 4625.0564 4633.7713 4672.4016 4761.5977 4684.2306 8.22_297.1145m/z 297.1145 8.22 2240.3914 2325.2530 2144.9965 2069.6773 2153.3826 2315.4415 8.22_377.0690m/z 377.0690 8.22 6388.3129 7089.2088 6553.4642 6605.8576 6710.7349 7061.2916 8.22_473.1447m/z 473.1447 8.22 28236.8234 32687.4209 29675.0783 29778.3589 30298.5431 31395.2109 8.22_603.3210m/z 603.3210 8.22 2902.7924 3332.3425 3128.3097 3237.8430 3170.4015 3317.8385 8.23_159.0451m/z 159.0451 8.23 78.8501 203.8113 108.6304 90.8120 156.3924 127.7260 8.23_189.1109m/z 189.1109 8.23 610.6119 692.8666 635.3369 675.8545 659.6884 700.5435 8.23_247.1534m/z 247.1534 8.23 1101.5181 1149.7868 1112.9050 1068.2850 1060.5162 1166.0883 8.23_294.6131m/z 294.6131 8.23 210.6972 242.8696 203.1864 233.2440 220.2519 229.9973 8.23_347.0758m/z 347.0758 8.23 843.6671 915.1865 895.7789 904.4562 897.8189 940.8497 8.23_407.1884m/z 407.1884 8.23 783.4248 797.3822 762.3824 809.7478 758.4533 784.3514 8.23_465.1938m/z 465.1938 8.23 1452.8456 1550.0224 1481.0425 1536.6046 1491.6504 1591.3270 C27H32O8 Verrucarin J MEDIUM 8.23_471.0605m/z 471.0605 8.23 299.1286 428.4083 314.0587 351.1958 407.3519 362.2784 8.25_272.1801m/z 272.1801 8.25 1311.0107 1327.2606 1336.1770 1286.0932 1284.0289 1340.8343 8.25_588.2458m/z 588.2458 8.25 4832.9745 5562.2948 5246.0493 5331.8052 5415.3002 5541.3357 8.25_635.3457m/z 635.3457 8.25 430.4004 565.1832 571.4921 542.8498 567.3387 602.6968 8.26_203.0685m/z 203.0685 8.26 464.7679 837.3088 685.9664 786.6262 746.1342 719.4910 8.26_213.1117m/z 213.1117 8.26 105.7216 129.7739 97.1166 98.0792 83.2463 81.9576 8.26_262.1363m/z 262.1363 8.26 609.4707 647.2110 658.9393 635.3668 635.4365 644.3014 8.26_301.1561m/z 301.1561 8.26 1924.2854 1899.5731 1845.5871 1879.1122 1894.3413 1980.5171 8.26_355.1043m/z 355.1043 8.26 1615.3005 1684.1985 1636.8481 1679.7525 1717.1561 1718.7364 8.27_237.1168m/z 237.1168 8.27 1726.0238 1824.5017 1834.1122 1804.7545 1795.7629 1811.8253 8.27_279.1337m/z 279.1337 8.27 9687.7789 10359.2039 9948.3222 10084.2185 10343.0318 10314.1148 8.27_347.1230m/z 347.1230 8.27 1336.8674 1373.6726 1409.5293 1418.7542 1446.0622 1432.7176 8.27_447.1977m/z 447.1977 8.27 5244.6609 5506.2174 5314.2868 5364.1479 5483.5695 5624.0145 8.27_449.2014m/z 449.2014 8.27 15402.3462 17118.8274 16274.8882 16475.9686 16859.8191 17066.6988 8.27_471.1812m/z 471.1812 8.27 2287.1320 2442.1638 2435.3995 2397.2363 2470.3135 2411.5104 8.28_149.0592m/z 149.0592 8.28 229.8310 258.2096 234.8248 229.7726 288.4306 256.4076 8.28_177.0023m/z 177.0023 8.28 554.2183 568.1095 556.3293 580.7361 555.3465 558.4236 8.28_185.0603m/z 185.0603 8.28 145.6895 181.0315 170.4639 170.5372 197.4235 181.0361 8.28_317.1312m/z 317.1312 8.28 3611.0693 3630.8379 3720.0767 3684.7893 3624.2127 3729.8755 8.28_514.1593m/z 514.1593 8.28 3305.7020 3514.1866 3442.5812 3464.0800 3346.3997 3482.4530 8.29_121.0293m/z 121.0293 8.29 191.9036 180.7630 169.3355 170.0676 163.9081 170.6997 C7H6O2 2-Hydroxybenzaldehyde 2-Hydroxybenzaldehyde 16008 MEDIUM 8.29_161.0238m/z 161.0238 8.29 658.6693 732.1691 698.1286 734.7236 697.2899 738.9339 C9H8O4 Monomethyl phthalate HMDB02130 4376-18-5 HIGH 8.29_215.1275m/z 215.1275 8.29 134.9192 167.0262 176.0350 153.3265 180.4462 192.3836 8.29_217.1433m/z 217.1433 8.29 2144.9306 2233.7062 2129.8063 2189.2243 2206.4339 2287.9951 8.29_268.1180m/z 268.1180 8.29 385.9228 405.7312 402.3656 454.4698 419.2820 437.5969 8.29_310.0800m/z 310.0800 8.29 1517.2326 1526.8230 1531.0601 1508.8503 1513.6753 1568.3375 8.29_343.1371m/z 343.1371 8.29 11989.4570 12714.7471 12163.6214 12221.3387 12307.2395 12506.8465 8.29_349.0020m/z 349.0020 8.29 1083.5712 1155.7323 1173.7855 1174.4160 1190.3945 1158.5575 8.29_586.2286m/z 586.2286 8.29 1701.3225 1768.1753 1793.9353 1775.0605 1750.9238 1823.3130 8.30_207.0661m/z 207.0661 8.30 676.4835 893.4045 749.0277 824.0351 768.9130 801.1738 C11H12O4 (R)-2-Benzylsuccinate HMDB12127 MEDIUM 8.30_287.0228m/z 287.0228 8.30 771.7084 848.5389 853.7713 862.3740 800.8806 834.9511 C18H15As Triphenylarsine MEDIUM 8.30_429.1953m/z 429.1953 8.30 10412.3586 11062.2166 10843.6887 10946.7511 10958.9550 11139.2897 8.30_493.1364m/z 493.1364 8.30 2741.2864 2876.7963 2856.1126 2785.4820 2791.5567 2900.2046 8.31_273.1262m/z 273.1262 8.31 2023.1457 1864.2646 1975.3242 1934.8489 1927.2351 1975.0447 8.31_291.0358m/z 291.0358 8.31 1728.5721 1953.3343 1877.0680 1858.3010 1857.2011 1917.4840 8.31_297.0438m/z 297.0438 8.31 689.6723 774.3173 758.9180 718.9283 782.7209 698.4721 8.31_361.1498m/z 361.1498 8.31 19694.0602 22075.8151 20834.2548 21224.8354 21531.6170 21537.1040 C20H23F3N2O2 CP-122721 MEDIUM 8.31_557.2499m/z 557.2499 8.31 901.2854 937.0311 972.7765 948.2157 987.6881 940.2183 8.32_329.0697m/z 329.0697 8.32 9854.9777 10870.1583 10376.9864 10507.9867 10725.0711 10733.8090 C17H14O7 Aflatoxin M2 MEDIUM 8.32_351.0663m/z 351.0663 8.32 3164.0981 3278.5187 3368.1104 3300.5178 3243.3171 3326.0160 8.32_523.1824m/z 523.1824 8.32 3402.8188 3288.4060 3367.5913 3266.3479 3277.1685 3372.6360 8.33_184.1086n 183.1015 8.33 1070.7293 1196.6161 1102.1547 1097.0028 1170.4257 1133.5667 8.33_283.0278m/z 283.0278 8.33 517.6526 516.8497 512.0589 524.3127 541.1506 508.7823 C15H10O7 Quercetin Quercetin 16243 MEDIUM 8.33_349.1971m/z 349.1971 8.33 525.8228 665.3869 533.3977 522.2509 616.4586 547.3602 8.33_421.1754m/z 421.1754 8.33 1335.8699 1385.4176 1373.4856 1526.1712 1328.9299 1417.6395 8.33_525.2320m/z 525.2320 8.33 6779.1210 7224.1296 6996.0032 7255.1025 7147.0690 7228.5605 8.34_261.1554m/z 261.1554 8.34 666.9805 666.1721 651.0019 680.0157 708.6327 695.0227 8.34_280.0956m/z 280.0956 8.34 3433.3478 3378.5827 3392.6809 3482.1139 3580.7834 3481.5721 8.34_280.5976m/z 280.5976 8.34 321.1615 330.8491 336.2308 363.9990 341.0840 320.9749 8.34_289.1115m/z 289.1115 8.34 1996.8046 2077.9336 2101.9340 2066.7412 2058.7904 2097.3928 8.34_375.0743m/z 375.0743 8.34 1433.6543 1702.1807 1553.3720 1651.3640 1522.9454 1564.4782 8.34_421.1139m/z 421.1139 8.34 18399.3858 18754.0548 18462.5510 18521.2081 18546.0551 18767.3258 8.35_159.0444m/z 159.0444 8.35 264.4009 336.0193 278.7975 272.4726 232.4920 251.9108 C10H10O3 Methyl 4-hydroxycinnamate MEDIUM 8.35_189.0528m/z 189.0528 8.35 295.6545 272.7540 255.3207 244.1691 221.0622 224.4318 8.35_209.0790m/z 209.0790 8.35 1649.8590 1602.6695 1652.3882 1676.0323 1631.5862 1711.5216 8.35_225.1110m/z 225.1110 8.35 1308.2805 1343.2328 1321.6622 1317.2597 1331.1318 1304.4352 8.35_241.0163m/z 241.0163 8.35 1170.1641 1235.3377 1199.0213 1243.5253 1208.1104 1182.6803 8.35_258.1152m/z 258.1152 8.35 2557.1140 2684.7926 2638.9003 2635.3063 2502.6382 2622.4953 8.35_338.0743m/z 338.0743 8.35 10364.9439 10571.2321 10705.0108 10368.6533 9873.7951 10106.5625 8.35_453.1424m/z 453.1424 8.35 3288.6862 3302.0434 3267.6341 3318.9380 3333.6763 3298.0060 8.35_614.2587m/z 614.2587 8.35 9113.0680 9453.5748 9386.3152 9490.8548 9648.8917 9755.6049 8.36_163.0752m/z 163.0752 8.36 168.6532 169.8325 187.5639 184.6581 192.1372 195.7478 C10H12O2 3-Phenylbutyric acid 3-Phenylbutyric acid HMDB01955 HIGH 8.36_250.1109m/z 250.1109 8.36 7748.9489 9024.0563 8286.2131 8515.2547 8661.5681 8716.6439 8.36_252.1144m/z 252.1144 8.36 1471.9947 1550.9867 1460.7367 1498.4230 1382.6080 1442.9213 8.36_292.1162m/z 292.1162 8.36 4455.2330 4463.6556 4370.8493 4596.6005 4652.7547 4604.9579 8.36_643.2873m/z 643.2873 8.36 2055.8877 2322.8158 2157.1967 2195.3111 2229.1077 2278.3857 8.37_151.0752m/z 151.0752 8.37 689.5728 691.4150 759.8986 721.7607 748.9596 748.7072 8.37_231.0329m/z 231.0329 8.37 5417.4788 5760.1191 5671.8857 5789.4197 5644.8680 5760.7115 8.37_305.1130m/z 305.1130 8.37 2936.4982 2882.9006 3082.9594 2956.2588 3006.8235 3076.8160 8.37_344.0714m/z 344.0714 8.37 964.0696 1018.3606 988.7285 1022.2001 1022.7382 1034.0021 8.37_505.1687m/z 505.1687 8.37 4030.1650 3994.0376 4042.1007 4019.6388 3978.7966 4109.3339 8.37_542.2294m/z 542.2294 8.37 1261.0918 1264.3759 1323.7760 1286.8367 1251.5577 1281.9924 8.39_125.0966m/z 125.0966 8.39 423.6182 465.5216 444.7866 480.0466 462.2935 457.8465 C8H16O2 Caprylic acid Caprylic acid 28837 MEDIUM 8.39_186.1244n 185.1076 8.39 3589.5804 3631.8578 3736.8576 3629.0759 3614.1189 3636.3259 8.39_188.0988m/z 188.0988 8.39 1061.0349 1117.8345 1080.3161 1114.2927 1054.8658 1113.6309 8.39_307.1303m/z 307.1303 8.39 4580.6092 5037.3567 4786.7432 4781.0999 4832.8356 4856.5697 8.39_337.1365m/z 337.1365 8.39 6230.5943 5078.5994 5824.2035 5659.0127 5577.1443 5623.6901 8.39_368.0693m/z 368.0693 8.39 5766.1347 5504.4620 5745.1911 5695.7668 5522.7083 5647.2002 8.39_372.1214n 353.1036 8.39 7243.8813 7130.6784 7282.0633 7246.1216 7232.2784 7388.5831 8.39_379.0662m/z 379.0662 8.39 666.6307 559.8033 619.7661 635.0141 622.0346 641.0044 8.39_399.1363m/z 399.1363 8.39 16034.7211 16556.1104 16070.9772 16196.1347 15984.7844 16285.0827 8.39_405.1229m/z 405.1229 8.39 3051.4759 2768.8422 2920.6969 2893.9210 2948.8356 3021.0911 8.39_414.0781m/z 414.0781 8.39 973.6718 939.7730 947.7087 928.6476 937.3885 896.3725 8.39_561.2888m/z 561.2888 8.39 6360.4561 6606.6110 6585.7290 6679.7417 6653.5823 6908.1474 8.39_623.2553m/z 623.2553 8.39 2821.8407 2678.6633 2825.0102 2812.0299 2753.0129 2863.9922 8.40_113.0967m/z 113.0967 8.40 98.5056 105.9888 113.7774 125.8994 119.0372 132.7355 C7H14O 5-Methyl-2-hexanone MEDIUM 8.40_128.0357m/z 128.0357 8.40 439.3812 431.1840 448.8040 439.9589 443.1207 442.1418 8.40_146.0685n 145.0611 8.40 4959.2615 5080.8834 5073.0297 5083.0658 5010.4817 5065.5973 C5H10N2O3 L-Glutamine Glutamine 18050 HIGH 8.40_225.9239m/z 225.9239 8.40 108.9828 130.5322 157.0550 134.4730 117.3437 121.0610 8.40_226.1668n 207.1490 8.40 3344.0352 3691.4653 3595.4772 3664.5230 3748.1579 3873.4965 8.40_246.9631m/z 246.9631 8.40 283.5605 156.2103 255.3809 234.4314 232.6979 243.0073 8.40_248.9591m/z 248.9591 8.40 465.2183 269.6839 392.6259 382.4397 377.8197 349.8077 8.40_250.9581m/z 250.9581 8.40 239.2900 160.2443 218.5864 198.1146 186.9458 206.2822 8.40_269.2861m/z 269.2861 8.40 5952.9654 6673.7354 6010.8486 5713.4758 5966.5187 6679.7645 8.40_270.1542n 269.1503 8.40 253867.5315 267239.7199 262120.1129 264390.8259 270228.5596 269616.9175 8.40_273.0758m/z 273.0758 8.40 708.1218 693.8655 709.6058 687.1687 700.3045 723.4383 8.40_314.1420m/z 314.1420 8.40 6293.9713 6773.2022 6471.7429 6749.1062 6658.7239 6744.5926 C18H21NO4 Oxycodone 7852 MEDIUM 8.40_328.1157n 327.1090 8.40 6019.6655 5960.9643 6128.7016 6067.5273 6090.3878 6119.5342 8.40_403.0153m/z 403.0153 8.40 1863.6785 2075.3495 2150.2069 2104.8527 2093.6276 2164.2914 8.40_405.0132m/z 405.0132 8.40 2053.1652 2400.6744 2444.0925 2348.6063 2370.8544 2448.8456 8.40_407.0114m/z 407.0114 8.40 1649.7367 1896.6054 1806.8291 1843.2277 1817.9804 1985.1991 8.40_409.0090m/z 409.0090 8.40 452.3901 540.3111 545.0482 515.8383 537.0247 513.5346 8.40_495.2103m/z 495.2103 8.40 25507.3772 25269.5506 25174.4050 25482.8306 25245.0098 25646.8083 8.40_539.3067m/z 539.3067 8.40 2858.7982 3715.2348 3180.9057 3330.1436 3376.7228 3434.9477 8.40_584.2960m/z 584.2960 8.40 595.5471 901.0228 789.7440 782.6940 850.0088 820.6222 8.40_601.1502m/z 601.1502 8.40 17868.4808 17375.1133 18001.1998 17906.7654 17975.0343 18294.7351 8.40_606.2618m/z 606.2618 8.40 1866.0396 1940.7639 1959.0891 1994.1850 1886.1543 1937.7398 8.40_627.2258m/z 627.2258 8.40 2332.7990 2285.6184 2282.8805 2253.0777 2368.9370 2350.7575 8.40_629.2713m/z 629.2713 8.40 1886.2588 1942.4934 1955.6074 1926.5534 1959.2366 1979.7142 8.40_655.3070m/z 655.3070 8.40 2742.0972 3251.4835 3043.4752 3115.3374 3200.8482 3254.4591 8.40_679.2295m/z 679.2295 8.40 3572.4623 3742.1678 3792.5817 3749.5430 3881.8220 3911.7034 8.40_692.2555m/z 692.2555 8.40 968.1013 1067.5588 1011.1945 1062.8908 1010.3936 1065.9110 8.40_719.2339m/z 719.2339 8.40 4783.3209 5358.4910 5095.4020 5046.4352 4999.8324 5163.4750 8.40_725.2475m/z 725.2475 8.40 2133.8766 2185.5652 2159.4198 2132.2588 2129.2113 2203.8015 8.40_726.3649m/z 726.3649 8.40 825.2245 1016.9123 889.9112 937.2522 860.8461 925.1060 8.40_740.3396m/z 740.3396 8.40 4062.7521 4449.8014 4218.1965 4305.2469 4204.3197 4364.2816 8.40_765.3765m/z 765.3765 8.40 1853.9001 2438.0015 2150.3438 2188.4628 2139.2711 2229.8049 8.40_915.3382m/z 915.3382 8.40 1915.8989 2434.5123 2253.8777 2229.0053 2214.8027 2373.3785 8.40_981.4135m/z 981.4135 8.40 1068.3670 1224.9547 1183.9634 1170.4662 1185.0124 1279.6351 8.41_229.1423m/z 229.1423 8.41 1634.7248 1702.3017 1535.3475 1751.3731 1660.4032 1620.2436 8.41_667.3041m/z 667.3041 8.41 2607.4113 3091.6339 2749.9826 2945.8181 2830.6588 2859.8746 8.41_751.2605m/z 751.2605 8.41 2120.8217 2241.8836 2215.2169 2229.0931 2246.2788 2290.7175 8.41_776.2931n 775.2939 8.41 6990.9404 7952.8576 7440.1546 7637.6119 7818.7770 7894.3368 8.41_793.2428m/z 793.2428 8.41 2277.0735 3334.1536 2517.6524 2900.8703 2712.9353 2948.3914 8.41_959.3582m/z 959.3582 8.41 578.2229 890.5680 656.7955 769.3688 789.9553 780.1247 8.41_998.4466m/z 998.4466 8.41 605.7016 770.4288 731.5632 706.7326 566.5747 720.6859 8.42_165.0907m/z 165.0907 8.42 399.0453 394.2993 435.5437 399.3656 418.0920 433.4430 C10H14O2 2-Methoxy-4-propylphenol MEDIUM 8.42_191.0326m/z 191.0326 8.42 356.5808 328.8393 326.0979 359.4820 343.7828 329.7073 8.42_199.0213m/z 199.0213 8.42 469.5662 397.1841 446.6932 445.8908 375.5661 438.3231 8.42_301.0800m/z 301.0800 8.42 5415.0345 5450.1309 5392.2473 5448.7978 5474.8469 5558.2199 8.42_381.0279m/z 381.0279 8.42 12093.6264 13633.6923 12975.9125 12950.5353 13266.8619 13378.9248 8.42_706.3401m/z 706.3401 8.42 1992.6353 2306.1666 2181.5505 2171.4011 2278.7102 2308.6129 8.42_778.2785m/z 778.2785 8.42 968.3229 1072.0645 1055.3663 1047.0819 1038.9555 1070.5256 8.43_135.0804m/z 135.0804 8.43 119.1036 135.6112 177.7609 161.6031 184.0637 167.2160 8.43_203.1276m/z 203.1276 8.43 1332.2889 1304.7490 1360.0683 1282.7201 1425.6951 1357.6725 8.43_215.0373m/z 215.0373 8.43 6119.4032 6101.5913 6214.8787 6199.4202 6080.1240 6244.8937 8.43_392.1739m/z 392.1739 8.43 952.4394 977.0611 958.6406 951.7980 915.1942 979.8226 8.43_449.2010m/z 449.2010 8.43 4841.7335 5215.4462 4928.9525 4971.3584 5131.5966 5180.2966 8.43_450.0611m/z 450.0611 8.43 6710.1515 5566.4960 6188.9386 6084.7432 5941.1161 6052.3212 8.43_485.1655m/z 485.1655 8.43 63447.1486 71904.3390 66819.0359 67807.7939 68859.4978 69343.1332 8.43_507.1480m/z 507.1480 8.43 4051.6031 3676.7294 3893.1725 4044.8789 3896.5416 4001.9929 8.43_549.1454m/z 549.1454 8.43 7547.9059 7303.6307 7486.6797 7398.0889 7464.5439 7564.5236 8.43_584.1001m/z 584.1001 8.43 2184.7052 2005.5808 2122.2121 2037.7514 2119.4033 2138.3492 8.43_633.3136m/z 633.3136 8.43 1193.8820 1476.9652 1315.9014 1397.9173 1415.7628 1466.3503 8.43_883.3067m/z 883.3067 8.43 7237.4591 8997.9966 8018.8836 8321.1877 8005.7561 8433.4559 8.43_905.2899m/z 905.2899 8.43 6463.6746 7848.2223 7249.0748 7390.3951 7410.7644 7750.2336 8.43_927.2680m/z 927.2680 8.43 7458.0017 9310.6546 8680.7860 8776.9529 8972.2660 9661.3467 8.43_971.2740m/z 971.2740 8.43 2007.0924 2645.5928 2398.2225 2522.0014 2522.9220 2481.1733 8.43_993.2760m/z 993.2760 8.43 1756.6025 2199.6147 2037.3255 1895.6841 2030.6193 2312.9457 8.44_133.0130m/z 133.0130 8.44 464.7694 456.1967 472.8600 461.1904 464.8612 470.4550 8.44_153.0912m/z 153.0912 8.44 1088.8006 1160.9837 1103.9573 1120.0842 1149.7170 1127.4083 8.44_166.0317m/z 166.0317 8.44 374.9675 418.5610 397.8011 432.2861 382.5743 407.6216 8.44_221.0785m/z 221.0785 8.44 375.8058 409.2752 394.3196 420.1810 337.4060 347.6561 8.44_255.0589m/z 255.0589 8.44 818.5039 682.7920 712.6397 692.2494 708.8258 714.2293 8.44_703.2588m/z 703.2588 8.44 2906.2018 3126.4206 3099.6452 3101.6954 3155.7187 3181.2121 8.44_720.3195m/z 720.3195 8.44 5651.5881 6357.1349 6089.7792 6027.5853 6268.9924 6349.5058 8.44_919.2724m/z 919.2724 8.44 9898.4729 12336.1012 11148.6080 11548.2778 11830.7325 12348.7450 8.44_935.2515m/z 935.2515 8.44 7491.6092 9610.8219 8698.4769 8573.7404 8765.7673 9417.0886 8.44_941.2577m/z 941.2577 8.44 6833.8168 9157.5707 8150.9741 8324.5447 8763.6972 9017.1051 8.44_957.2404m/z 957.2404 8.44 6063.1389 7178.7499 6848.3337 6769.0324 7046.1767 7118.2548 8.44_963.2473m/z 963.2473 8.44 2475.8636 2545.6556 2415.6215 2488.0304 2583.1389 2803.5849 8.44_973.2386m/z 973.2386 8.44 3220.2584 4054.4814 3894.6611 3892.3729 4131.1666 4161.6515 8.45_203.0660m/z 203.0660 8.45 258.1081 315.9814 220.3641 308.8154 208.7542 223.0305 8.45_205.0868m/z 205.0868 8.45 901.5420 1030.6464 949.7338 971.1570 979.9251 957.5582 8.45_207.0648m/z 207.0648 8.45 209.2572 238.4905 229.8761 215.0076 216.7496 219.0359 C11H12O4 (R)-2-Benzylsuccinate HMDB12127 HIGH 8.45_229.0489m/z 229.0489 8.45 836.7767 789.2943 809.1959 734.9234 780.9576 791.7468 8.45_285.0428m/z 285.0428 8.45 2517.5712 2929.9842 2627.0939 2704.9831 2717.7128 2746.1533 8.45_343.0008m/z 343.0008 8.45 103.9482 152.0121 124.3417 138.2135 131.1390 79.7863 8.45_363.1647m/z 363.1647 8.45 41791.1259 44823.2251 43021.6653 43419.7641 44213.6317 44564.0639 8.45_479.1945m/z 479.1945 8.45 3642.6425 3395.9022 3564.9505 3500.4768 3463.3808 3528.9054 8.45_482.2133m/z 482.2133 8.45 9133.4363 8959.1744 9053.9736 9106.5367 8921.3560 9131.2909 8.45_814.2570m/z 814.2570 8.45 2276.6167 2476.1491 2329.6369 2459.5137 2410.9904 2546.1998 8.45_828.2605m/z 828.2605 8.45 6218.4174 7972.7423 6884.0433 7289.6424 7556.3733 7676.4007 8.45_897.2941m/z 897.2941 8.45 5976.2377 7952.2700 6719.3463 7088.0197 6869.3854 7349.4393 8.46_171.0445m/z 171.0445 8.46 657.8924 666.5011 618.3051 648.9784 640.2749 627.4932 C11H8O2 Menadione Menadione 28869 MEDIUM 8.46_175.0241m/z 175.0241 8.46 71513.0995 78433.3528 74434.2761 75016.1271 76968.1921 77148.0575 8.46_191.1066m/z 191.1066 8.46 883.1997 966.0968 951.3158 935.6449 953.8808 995.8645 8.46_235.0965m/z 235.0965 8.46 2784.2429 3043.9580 2978.9620 2942.3700 2982.1878 3056.8691 C13H16O4 Bis(2-methoxyethyl) phthalate MEDIUM 8.46_347.0760m/z 347.0760 8.46 1274.3975 1308.6277 1350.7234 1346.6829 1379.2108 1375.0703 8.46_411.1293m/z 411.1293 8.46 359837.6138 402847.0829 380631.8538 384291.7373 395353.0240 394851.0779 8.46_411.2970m/z 411.2970 8.46 6977.4900 8970.0038 7191.7895 6886.1999 7484.6096 8472.5580 8.46_433.1108m/z 433.1108 8.46 48850.1887 44923.1566 47767.5974 47266.6077 47036.9755 47662.7991 8.46_455.0962m/z 455.0962 8.46 17606.7045 16957.5225 17631.6380 17298.9124 17411.1387 17623.7809 8.46_464.0433m/z 464.0433 8.46 4560.0318 4056.1830 4431.4793 4270.1845 4159.8761 4281.5337 8.46_473.0439m/z 473.0439 8.46 2419.4525 1970.8590 2255.2692 2189.6627 2086.0000 2087.1891 8.46_500.0220m/z 500.0220 8.46 1927.2753 1844.5231 1906.5553 1950.2790 1855.2688 1949.6068 8.46_500.1182n 499.2139 8.46 9055.5094 8110.0673 8605.1927 8406.8547 8335.8772 8561.4203 8.46_506.0681m/z 506.0681 8.46 2104.2474 1751.5094 1944.8965 1827.8558 1877.8840 1912.3833 8.46_509.0197m/z 509.0197 8.46 12273.7776 12603.2454 12590.2022 12376.9347 12473.2432 12690.6315 8.46_532.0339n 513.0161 8.46 4973.4917 5059.1898 4994.2769 4926.5751 5144.4087 5319.5173 8.46_560.0314m/z 560.0314 8.46 1281.5344 940.6359 1138.1976 1099.7539 1053.6924 1064.7685 8.46_563.0710m/z 563.0710 8.46 5611.5920 4307.5444 4974.6101 4874.3114 4776.2604 4924.4827 8.46_564.2983m/z 564.2983 8.46 109.1042 246.9878 177.7830 182.9703 191.7242 238.7198 8.46_823.2647m/z 823.2647 8.46 19083.2203 25506.2026 21647.6217 21942.1926 23054.6757 23262.1029 8.46_845.2467m/z 845.2467 8.46 42534.2623 49666.4690 46491.8483 47167.6132 48458.8869 50210.0199 8.46_861.2188m/z 861.2188 8.46 21685.9640 24952.8882 23606.0080 24105.9163 24438.3142 25261.3196 8.46_867.2308m/z 867.2308 8.46 10952.1422 11383.7759 11575.3056 11486.7399 11793.6878 12116.6551 8.46_876.1890m/z 876.1890 8.46 12701.9271 14177.3427 13386.5324 13530.1611 13823.7186 14281.7695 8.46_883.1947m/z 883.1947 8.46 9485.1362 9453.4368 9627.8165 9412.6678 9609.0147 9907.1765 8.46_908.2325n 907.2062 8.46 16858.5234 20441.1311 18848.1731 19342.5679 19853.4841 20918.0215 8.46_914.1956m/z 914.1956 8.46 813.7795 1124.6052 948.1427 919.8949 1014.6126 1094.4022 8.46_946.2528m/z 946.2528 8.46 768.1378 855.5102 812.0385 923.8310 809.1380 946.2320 8.47_113.0239m/z 113.0239 8.47 14970.0066 16436.8982 15615.9069 15752.3116 15971.3559 16149.8169 C5H8O4 Ethylmalonic acid Ethylmalonic acid 741548 MEDIUM 8.47_117.0176m/z 117.0176 8.47 193.8979 228.1824 202.2230 226.4754 227.3659 217.2142 8.47_137.0241m/z 137.0241 8.47 211.1442 290.3431 255.7488 268.6642 272.4393 266.4845 C7H6O3 4-Hydroxybenzoic acid 4-Hydroxybenzoic acid HMDB00500 99-96-7 HIGH 8.47_139.0757m/z 139.0757 8.47 457.8908 436.1331 476.2015 444.1062 458.3783 453.7650 8.47_175.0640m/z 175.0640 8.47 162.6051 256.3931 222.0635 225.7260 196.5043 198.0638 8.47_315.1082m/z 315.1082 8.47 5089.5024 5063.0560 5106.8812 5050.3231 5043.9522 5026.6934 8.47_339.1073m/z 339.1073 8.47 9346.2549 9250.7777 9339.9274 9176.9045 9420.2150 9368.7942 8.47_475.1932m/z 475.1932 8.47 3427.5150 3265.6718 3276.3408 3211.0824 3130.5980 3283.7538 8.47_517.2162m/z 517.2162 8.47 1088.2927 860.6520 998.9925 906.9447 962.0785 933.2973 8.47_527.2476m/z 527.2476 8.47 3231.1020 3056.3499 3157.7917 3140.1920 3152.4078 3185.8958 8.47_544.2276m/z 544.2276 8.47 3135.1247 2777.7100 3003.3659 3000.3195 2931.2836 2964.4346 8.47_647.3462m/z 647.3462 8.47 965.3531 1040.1149 1054.1999 1041.0965 1057.0364 1106.5513 8.47_893.3504m/z 893.3504 8.47 6649.4822 8146.9072 7374.7109 7597.6155 7395.7747 7789.1007 8.47_967.2356m/z 967.2356 8.47 3373.9277 4132.4173 4010.2416 4031.2405 4024.8166 4480.1487 8.48_148.0743m/z 148.0743 8.48 403.8963 359.8535 398.9502 398.6449 398.1619 411.5755 8.48_157.0133m/z 157.0133 8.48 665.0147 717.3070 695.1632 689.3586 711.2271 712.4147 8.48_220.0966m/z 220.0966 8.48 2872.8311 2555.5141 2881.3359 2793.3469 2816.4714 2877.9130 8.48_347.1689m/z 347.1689 8.48 14067.2990 14346.1921 14323.2774 14445.1808 14522.7244 14579.1286 8.48_735.2424m/z 735.2424 8.48 2454.9661 2411.7951 2430.0423 2428.5770 2460.8198 2496.4117 8.48_745.2314m/z 745.2314 8.48 4509.3049 6151.5265 5270.9310 5420.3985 5579.5110 5822.8363 8.48_759.2477m/z 759.2477 8.48 3261.8734 3499.3328 3395.9130 3444.2459 3423.1485 3601.7436 8.48_831.2668m/z 831.2668 8.48 35784.5361 41028.4448 38549.6241 39649.5615 40014.0325 41104.4693 8.48_85.0300m/z 85.0300 8.48 682.9112 732.4656 735.1924 709.6811 714.3985 739.1738 C4H6O2 Gamma-Butyrolactone Gamma-Butyrolactone 42639 MEDIUM 8.48_872.2676n 853.2497 8.48 33428.0772 40073.1415 37067.1981 38092.8924 38871.7196 40360.5008 8.48_879.3985m/z 879.3985 8.48 1711.7711 1892.2111 1852.1626 1816.4145 1886.2439 1862.9648 8.48_915.2301m/z 915.2301 8.48 6869.7462 8345.0162 7605.9509 7838.2179 8078.0754 8453.8306 8.49_103.0032m/z 103.0032 8.49 800.1595 782.4247 783.2975 752.9704 781.1867 810.0977 8.49_216.1229m/z 216.1229 8.49 588.4485 544.7850 577.2570 546.9562 518.4876 585.0625 8.49_237.0728m/z 237.0728 8.49 1242.0288 1236.4998 1312.0449 1226.4421 1231.3517 1302.4455 8.49_252.9662m/z 252.9662 8.49 493.1802 470.6720 494.4662 460.5138 505.8585 462.0957 8.49_59.0149m/z 59.0149 8.49 127.2184 144.1041 133.2810 131.9599 151.5433 136.6755 8.49_667.3034m/z 667.3034 8.49 2638.1445 3065.3848 2785.9215 2865.0855 2951.2977 2953.5942 8.49_737.2571m/z 737.2571 8.49 2429.9465 2673.9147 2567.2082 2581.7079 2636.7339 2680.5679 8.49_761.3183m/z 761.3183 8.49 4381.2651 5451.2776 4862.8790 4963.1701 5090.3059 5273.7298 8.49_809.2854m/z 809.2854 8.49 27408.8219 37651.6561 31221.8761 32433.0110 33918.4979 34056.5182 8.49_95.0135m/z 95.0135 8.49 145.1974 158.1147 157.1776 151.6371 152.4385 161.2397 8.49_99.0088m/z 99.0088 8.49 207.5980 219.5626 197.3088 207.6807 204.3434 210.2800 C4H6O4 Succinic acid Succinic acid 15741 MEDIUM 8.50_131.0342m/z 131.0342 8.50 706.6996 729.1185 681.2825 691.3228 702.7193 724.0069 C5H10O5 D-Xylose Xylose 53455 HIGH 8.50_165.0184m/z 165.0184 8.50 92.1283 113.3205 106.4830 114.6478 109.6968 104.6113 8.50_177.1272m/z 177.1272 8.50 2172.9931 2234.5064 2092.0088 2143.9574 2240.0250 2207.7482 C12H20O2 Linalyl acetate MEDIUM 8.50_179.1063m/z 179.1063 8.50 112.5948 140.8055 167.0971 131.8917 148.5746 175.2530 8.50_193.0348m/z 193.0348 8.50 35566.1078 37127.3957 36559.1862 36413.6704 37502.5198 37463.0264 8.50_207.1014m/z 207.1014 8.50 866.7233 1006.0275 945.6457 969.5504 1006.2548 1015.1758 8.50_221.1170m/z 221.1170 8.50 8865.3261 9008.4921 9047.4833 8965.1083 9159.8653 9312.4714 8.50_238.9943m/z 238.9943 8.50 470.0450 450.4674 469.4046 415.7106 417.6460 442.4942 8.50_264.9938m/z 264.9938 8.50 1211.3850 910.8943 990.1206 958.5629 974.1414 956.0071 8.50_285.0779m/z 285.0779 8.50 2573.0682 2708.3859 2615.8853 2721.4089 2897.5095 2786.1133 C13H18O5S Ethofumesate MEDIUM 8.50_308.1519m/z 308.1519 8.50 3080.8430 3381.8361 3126.7237 3188.1580 3305.5636 3313.1293 8.50_397.1493m/z 397.1493 8.50 594284.0204 627962.8231 614864.3789 616664.1438 631924.3071 631070.3420 8.50_397.3145m/z 397.3145 8.50 13175.9136 14656.8155 13025.8920 12213.6052 13024.3648 14746.2889 8.50_397.4187m/z 397.4187 8.50 2678.9316 2862.1114 2998.7430 2843.7374 2780.8105 2103.3062 8.50_397.6935m/z 397.6935 8.50 1113.5309 1577.9036 1274.6859 1344.0163 1413.9082 1451.9597 8.50_441.1158m/z 441.1158 8.50 12884.5607 12320.8318 12719.5623 12555.5804 12763.8446 12763.9477 8.50_461.1197m/z 461.1197 8.50 3321.0279 3060.9647 3391.8198 3168.8521 3208.1569 3302.1602 8.50_486.0371m/z 486.0371 8.50 2886.2274 2478.1864 2772.7568 2750.4524 2622.8038 2732.5162 8.50_492.0796m/z 492.0796 8.50 1241.9252 1043.7475 1252.1598 1062.1327 1140.9778 1235.4753 8.50_531.0171m/z 531.0171 8.50 8582.6958 8406.7072 8741.3648 8593.4546 8702.0373 8835.5891 8.50_533.0139m/z 533.0139 8.50 7227.3789 7354.3981 7519.8374 7395.9650 7606.1272 7817.8624 8.50_535.0121m/z 535.0121 8.50 8076.1312 7903.3048 8132.7763 8239.4745 8268.0573 8482.1207 8.50_537.1025m/z 537.1025 8.50 4808.1253 4317.3202 4715.8975 4552.1136 4724.3932 4722.6121 8.50_540.0581m/z 540.0581 8.50 3538.2974 2975.4593 3354.8490 3316.6746 3170.5235 3315.1458 8.50_661.2343m/z 661.2343 8.50 2532.6566 2236.1254 2407.2133 2313.5212 2322.3125 2425.2775 8.50_72.9940m/z 72.9940 8.50 128.0529 124.8919 134.6758 128.9424 146.6029 143.1558 8.50_793.2427m/z 793.2427 8.50 2358.9108 2680.0381 2568.0934 2596.9563 2764.6830 2745.1480 8.50_795.3069m/z 795.3069 8.50 112123.8540 155368.9528 129604.9090 135566.5173 143196.5888 144174.2105 8.50_802.3237n 783.3059 8.50 10425.9663 12755.5826 11313.5325 11531.7245 11950.8134 12126.7493 8.50_817.2886m/z 817.2886 8.50 55504.7348 57782.0003 57914.7413 58882.0398 60140.6409 61691.4063 8.50_839.2692m/z 839.2692 8.50 8881.9481 9571.1473 9200.4780 9345.7671 9380.4219 9793.0610 8.50_843.3083m/z 843.3083 8.50 1317.0201 1450.8151 1406.8595 1362.7413 1443.7374 1391.1807 8.50_880.2635m/z 880.2635 8.50 3970.6801 4059.8492 4138.4118 4138.9158 4416.5497 4383.6740 8.50_893.2132m/z 893.2132 8.50 4266.6422 5439.8477 4899.5312 5115.8267 5130.1094 5499.6173 8.50_895.2148m/z 895.2148 8.50 10736.5836 13248.8397 12373.4962 12679.1720 13531.1693 13414.5678 8.50_904.2857n 885.2679 8.50 9721.4067 11400.5496 10594.8560 11097.9269 11522.5328 11845.3693 8.50_925.2395m/z 925.2395 8.50 2701.5269 3847.0568 3365.8706 3540.2293 3772.8659 3785.0909 8.51_159.0463m/z 159.0463 8.51 34.4665 119.2635 54.4314 86.8447 87.1900 116.4259 8.51_178.0330m/z 178.0330 8.51 506.0008 562.3564 519.3605 504.4614 524.3531 498.2329 8.51_180.0419m/z 180.0419 8.51 512.0175 644.7059 566.8733 540.3640 568.1950 524.1653 C5H12NO4P Glufosinate Phosphinothricin 52136 MEDIUM 8.51_202.0282n 183.0104 8.51 435.0276 497.9656 502.1463 428.9118 432.9932 504.6708 8.51_203.0332m/z 203.0332 8.51 803.8293 806.3745 816.2532 820.0579 783.3962 841.5063 8.51_263.1257m/z 263.1257 8.51 585.9382 522.2237 574.4543 552.1895 551.4382 604.8174 8.51_389.0905m/z 389.0905 8.51 99590.7155 130584.4676 111522.0142 113556.2053 120490.3045 119244.8850 8.51_437.1133m/z 437.1133 8.51 5003.8870 5080.1747 5060.8992 4994.6787 4958.1798 5182.1317 8.51_459.0651m/z 459.0651 8.51 5199.7608 4437.7679 4806.3588 4812.1073 4550.0467 4645.0402 8.51_465.1368m/z 465.1368 8.51 42926.7383 34852.3630 39740.9715 38693.7173 38477.7676 38320.5728 8.51_496.0683m/z 496.0683 8.51 13662.2978 11345.7606 12706.8256 12137.6342 12174.4032 12379.8865 8.51_527.1078m/z 527.1078 8.51 13291.6058 11142.3267 12449.3051 12092.2789 12070.1368 12166.0007 8.51_573.0547m/z 573.0547 8.51 687.4034 525.0547 624.9933 574.3683 475.3934 520.6642 8.51_706.3407m/z 706.3407 8.51 3523.8610 3865.1628 3704.6285 3759.0180 3858.9982 3904.6392 8.51_715.2580m/z 715.2580 8.51 1481.6696 1593.2861 1547.5009 1529.1870 1561.9679 1602.0477 8.51_743.3073m/z 743.3073 8.51 3682.2170 4406.7374 4084.8235 4169.2570 4603.1190 4421.1987 8.51_806.2693n 805.2841 8.51 7458.0523 8265.6103 7928.9002 7988.8495 8282.8772 8347.1310 8.51_807.2756m/z 807.2756 8.51 3674.7743 4333.2002 3985.5068 4040.8300 4188.1072 4249.5122 8.51_939.2339m/z 939.2339 8.51 1613.1921 2127.5966 1774.0808 1851.1769 2073.3823 2060.1633 8.51_947.2497m/z 947.2497 8.51 9791.9771 11777.9594 10911.0409 11244.1687 11370.3288 11634.0936 8.51_953.2500m/z 953.2500 8.51 3872.4080 4081.2457 4037.5678 4048.0554 4116.6427 4234.2019 8.52_255.1144m/z 255.1144 8.52 1304.8963 1116.6315 1228.4324 1197.1690 1233.4478 1210.0787 8.52_319.0342m/z 319.0342 8.52 745.6405 671.3499 742.3807 738.8227 723.3265 720.8955 8.52_559.1895m/z 559.1895 8.52 745.2075 698.0375 719.1162 712.2188 653.7760 705.8526 8.52_575.0719m/z 575.0719 8.52 3399.1573 2804.1689 3043.1932 3071.7472 3039.4387 3179.6308 8.52_689.2475m/z 689.2475 8.52 3418.3425 3848.1799 3495.6537 3598.8285 3547.8032 3706.6077 8.52_765.2570m/z 765.2570 8.52 5734.5277 6166.0671 6011.6667 6183.3702 6211.0727 6248.9166 8.53_205.0879m/z 205.0879 8.53 405.9836 433.4165 462.1996 410.8962 464.8417 441.2287 C13H12N4 "1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine" 76290 MEDIUM 8.53_247.1539m/z 247.1539 8.53 3709.6354 3698.9893 3683.5765 3629.8751 3709.0587 3740.0563 8.53_259.1119m/z 259.1119 8.53 4032.8466 3902.7461 3845.7671 3703.6327 3562.5275 3668.2751 8.53_267.1211m/z 267.1211 8.53 3708.2038 3712.2702 3764.5101 3716.4602 3773.9044 3767.7214 8.53_289.1078m/z 289.1078 8.53 1400.0343 1338.3293 1446.3913 1372.5279 1414.1219 1432.6956 8.53_322.1323m/z 322.1323 8.53 6047.4174 6294.4425 6232.7745 6177.3045 6249.9218 6260.9647 8.53_370.1313m/z 370.1313 8.53 5279.8459 5760.2190 5474.5676 5425.2191 5626.6997 5731.8573 8.53_627.1957m/z 627.1957 8.53 1770.4571 1687.6378 1757.1752 1755.4978 1771.0474 1773.6011 8.53_711.2333m/z 711.2333 8.53 3783.6070 4070.5246 3953.3967 4029.4675 4060.0994 4124.0704 8.53_977.3885m/z 977.3885 8.53 499.5219 691.7938 565.2935 585.4727 732.9381 732.0354 8.54_123.0266m/z 123.0266 8.54 124.0406 123.2524 118.8500 118.2768 124.7189 116.6637 8.54_277.0192m/z 277.0192 8.54 707.2761 715.1234 730.0511 663.3430 743.1591 740.6188 8.54_297.1054m/z 297.1054 8.54 759.9869 701.6965 721.1326 681.4582 675.4051 729.7399 8.54_342.1006m/z 342.1006 8.54 3275.7385 3376.6167 3406.8928 3371.0059 3374.3791 3508.0216 8.54_468.1950m/z 468.1950 8.54 4215.4933 4130.9372 4168.6250 4137.2669 4252.2935 4207.2176 8.54_477.1031m/z 477.1031 8.54 16870.7350 18478.3768 17645.6583 17629.9455 18180.7995 18380.1641 8.54_518.0996n 517.1189 8.54 12730.8081 11848.4572 12501.8632 12263.4845 12358.6576 12480.3895 8.54_557.2586m/z 557.2586 8.54 10621.7912 11375.4800 11427.4857 11373.8387 11797.8563 12032.3671 8.55_183.1014m/z 183.1014 8.55 930.1456 1066.1080 1054.2381 1039.7807 1020.4543 971.2238 C10H18O4 Sebacic acid Sebacic acid HMDB00792 HIGH 8.55_355.0485m/z 355.0485 8.55 1099.7457 1114.7511 1077.4974 1098.3287 1134.6695 1174.1582 8.55_361.1495m/z 361.1495 8.55 15428.9161 17058.1144 16158.1926 16246.7538 16504.8156 16631.1563 8.55_413.2155m/z 413.2155 8.55 357.1059 411.0224 329.6437 348.8667 357.5067 411.1522 8.55_429.0715m/z 429.0715 8.55 1392.0614 1499.0278 1382.8779 1398.0679 1452.9332 1384.9604 8.56_249.1134m/z 249.1134 8.56 250.9407 269.1811 248.9641 275.1749 295.3034 275.9924 8.56_273.1224m/z 273.1224 8.56 3905.1514 3696.8791 3902.7475 3702.6754 3794.9442 3901.5399 8.56_431.0728m/z 431.0728 8.56 968.2446 1236.0633 1109.4474 1087.9239 1217.6215 1211.5015 8.56_555.2414m/z 555.2414 8.56 2943.1996 3023.2577 2955.7726 2880.7212 3067.1600 3114.0160 8.57_179.0706m/z 179.0706 8.57 1219.6736 1245.4073 1317.2811 1193.7144 1274.8092 1248.0924 C10H12O3 3-Methoxybenzenepropanoic acid 3-Methoxybenzenepropanoic acid HMDB11751 HIGH 8.57_365.0726m/z 365.0726 8.57 1890.2953 1918.2051 1948.8554 1857.4968 1918.5484 1964.0936 8.57_607.2326m/z 607.2326 8.57 6055.9880 6144.5794 6128.9284 6182.5622 6220.0699 6189.5845 8.57_629.2113m/z 629.2113 8.57 2637.5989 2428.9879 2498.7963 2460.0750 2508.4409 2577.0400 8.57_638.1690m/z 638.1690 8.57 3012.7060 3041.7438 2948.6548 2957.1700 3011.4831 3025.1163 8.57_669.2309m/z 669.2309 8.57 4170.3593 4480.3213 4365.7533 4357.3885 4638.1652 4588.3683 8.57_691.1907m/z 691.1907 8.57 1339.7018 1464.0065 1447.6126 1420.2534 1460.3177 1506.9544 8.57_696.3576m/z 696.3576 8.57 2118.8415 3077.1853 2586.8297 2496.2372 2722.2840 2715.7466 8.58_123.0803m/z 123.0803 8.58 144.7214 134.7309 130.0620 134.5166 136.8592 147.6277 C8H14O2 2-Propenyl 3-methylbutanoate MEDIUM 8.58_135.0804m/z 135.0804 8.58 306.1789 356.3500 321.9617 376.4619 370.6860 361.2277 C9H12O 2-Isopropylphenol 38506 MEDIUM 8.58_144.1149n 125.0970 8.58 7879.7225 8000.7052 7949.0137 7796.3933 8097.3917 7848.4494 C8H16O2 Caprylic acid Caprylic acid 28837 MEDIUM 8.58_171.1004m/z 171.1004 8.58 357.8592 396.2554 374.5709 372.9912 382.5293 350.2940 8.58_188.1041n 187.0969 8.58 60432.6683 62847.3424 62398.6250 61312.0375 63709.7223 62039.7082 C9H16O4 Azelaic Acid Azelaic acid 48131 HIGH 8.58_190.1038m/z 190.1038 8.58 270.0626 330.3899 266.0447 282.7257 302.0255 301.8987 8.58_201.1122m/z 201.1122 8.58 3419.3282 3463.7706 3488.2473 3450.3776 3581.5554 3619.9156 C10H18O4 Sebacic acid Sebacic acid HMDB00792 HIGH 8.58_209.0788m/z 209.0788 8.58 8747.2278 7596.6612 8425.6531 8117.4924 8294.5391 8094.1826 8.58_216.1232m/z 216.1232 8.58 810.1401 845.8094 797.1464 772.5854 839.7746 854.9487 8.58_225.1101m/z 225.1101 8.58 1595.0502 1647.7674 1554.2309 1458.3582 1367.5052 1477.0926 8.58_231.1227m/z 231.1227 8.58 1450.2669 1489.5430 1519.4412 1429.3678 1445.7350 1425.9738 8.58_242.0238m/z 242.0238 8.58 2122.3916 1961.3744 2128.8566 1835.4725 1928.8780 1884.3017 8.58_251.0703m/z 251.0703 8.58 3990.8480 3934.1234 3940.4253 3865.0025 3808.9638 3945.4299 8.58_255.0700m/z 255.0700 8.58 1665.3378 1437.6715 1590.2978 1479.9735 1527.2487 1519.2329 8.58_259.0275m/z 259.0275 8.58 5024.4514 5072.5199 5167.1341 5012.0195 5170.0804 5051.7255 8.58_272.0394n 271.0494 8.58 4762.6830 3768.9207 4372.5815 4027.5378 4332.2946 4157.3968 8.58_284.9869m/z 284.9869 8.58 2305.3137 2425.2337 2440.0444 2256.5650 2403.6626 2420.6847 8.58_286.9844m/z 286.9844 8.58 2721.1572 2890.6269 2950.0408 2839.6002 2794.9773 2753.1123 8.58_288.9823m/z 288.9823 8.58 1702.4632 1676.4029 1730.5732 1608.3627 1747.5418 1699.0372 8.58_290.9838m/z 290.9838 8.58 494.4844 491.1130 518.0206 493.2240 496.3390 520.8911 8.58_296.0843n 277.0665 8.58 5833.3791 5473.6744 5723.3696 5481.2133 5680.7856 5801.0043 8.58_318.0402m/z 318.0402 8.58 303.0210 208.4217 270.5685 255.9486 263.9890 249.3621 8.58_332.0188m/z 332.0188 8.58 1329.9240 1040.9069 1189.9011 1190.6145 1126.9740 1137.0343 8.58_401.1499m/z 401.1499 8.58 4172.9989 4393.1075 4279.9653 4282.3979 4399.1502 4292.8325 8.58_623.2006m/z 623.2006 8.58 3199.0812 3122.6990 3181.7880 3223.2567 3294.1356 3271.9849 8.58_643.1916m/z 643.1916 8.58 1545.4299 1513.8829 1597.8043 1557.6355 1523.4320 1578.8579 8.58_97.0660m/z 97.0660 8.58 166.6820 161.9819 180.0750 169.0369 161.7494 161.4918 C6H12O2 "2,2-Dimethylbutyric acid" MEDIUM 8.59_659.1661m/z 659.1661 8.59 2460.4615 2244.9655 2373.6584 2456.3644 2493.4468 2468.2911 8.61_215.0373m/z 215.0373 8.61 6396.2164 6520.3762 6623.2527 6423.9076 6716.2044 6514.5221 8.61_246.0737m/z 246.0737 8.61 54344.7702 57266.0336 55780.2497 56654.3749 57723.9047 56782.7368 C8H15N3O7 Streptozocin 9288 MEDIUM 8.61_246.5754m/z 246.5754 8.61 12784.4230 13528.5590 12997.9472 13417.3986 13378.1195 13289.2589 8.61_395.1847m/z 395.1847 8.61 4919.3521 5265.5413 5081.2540 5178.2454 5294.1721 5244.0376 8.61_549.2809m/z 549.2809 8.61 341.3351 467.4550 414.2716 444.3565 400.0324 521.1831 8.62_251.1221m/z 251.1221 8.62 2666.2899 2691.2691 2770.9504 2725.9171 2843.0553 2809.5515 8.62_533.1397m/z 533.1397 8.62 9967.5436 9281.7034 10086.7419 9828.9037 10057.3243 10090.1148 8.62_535.2074m/z 535.2074 8.62 2453.8291 2442.8126 2490.5313 2569.3207 2522.5228 2552.6775 8.62_710.3346m/z 710.3346 8.62 2128.9892 2709.4857 2446.1384 2503.4711 2642.9790 2650.7378 8.63_155.1067m/z 155.1067 8.63 1694.7376 1688.6444 1711.5865 1707.9283 1763.2305 1730.5792 8.63_159.0443m/z 159.0443 8.63 175.6781 260.1714 227.5741 215.4444 259.2138 274.9117 C10H10O3 Methyl 4-hydroxycinnamate MEDIUM 8.63_246.2028m/z 246.2028 8.63 124.9681 213.2634 95.7491 114.8660 40.0474 166.1247 8.63_257.0999m/z 257.0999 8.63 4074.3055 4283.7803 4136.8190 4129.3351 4283.3092 4334.6701 8.63_280.0754m/z 280.0754 8.63 1815.0470 1638.5977 1673.4874 1658.3152 1656.6337 1709.2557 8.63_280.5695m/z 280.5695 8.63 178.1688 136.3812 152.8436 113.5502 132.1762 159.9943 8.63_307.0316m/z 307.0316 8.63 2506.4585 2525.6848 2498.9987 2410.7548 2514.1699 2520.4835 8.63_338.0695m/z 338.0695 8.63 6326.9881 7138.2078 6893.7475 7159.0660 7876.8413 7657.4533 8.63_340.0740m/z 340.0740 8.63 1508.3100 1536.5860 1490.2063 1525.8382 1644.6251 1582.4363 8.63_381.1364m/z 381.1364 8.63 10322.4500 11744.5017 10966.5904 11112.0725 11607.2140 11508.4005 8.63_394.0970m/z 394.0970 8.63 5653.3415 5855.5674 5764.9059 5795.4289 5916.8295 6057.1792 8.63_450.1766m/z 450.1766 8.63 5252.9084 5570.4525 5426.5977 5388.4582 5527.0504 5688.6902 8.64_199.0965m/z 199.0965 8.64 2054.3733 2248.0588 2093.1881 2090.4132 2141.5006 2158.8775 8.65_169.0497m/z 169.0497 8.65 359.6022 364.1409 373.0683 334.0725 404.9828 355.5412 C8H10O4 Penicillic acid MEDIUM 8.65_283.1165m/z 283.1165 8.65 6485.4761 6322.2715 6342.2486 6316.2865 6463.1994 6398.3793 8.65_421.1101m/z 421.1101 8.65 1162.5219 1285.7292 1283.7139 1239.9229 1283.6696 1278.2797 8.65_449.1429m/z 449.1429 8.65 1135.5091 1305.4155 1347.8473 1233.9006 1304.1760 1324.1270 8.65_549.1366m/z 549.1366 8.65 3214.0566 3320.9573 3366.7485 3250.8453 3377.0559 3459.3404 8.66_214.0011m/z 214.0011 8.66 376.4838 342.2058 343.8904 363.0138 341.4257 356.8873 8.66_353.0590m/z 353.0590 8.66 1676.6198 1847.8895 1806.7573 1725.2861 1850.7986 1868.0450 8.66_459.1499m/z 459.1499 8.66 33009.3894 35816.4262 34375.7501 34234.1456 35232.6999 35255.2739 8.66_481.1338m/z 481.1338 8.66 11276.0800 11328.4862 11417.3878 11352.7601 11609.9066 11638.6245 8.66_485.1650m/z 485.1650 8.66 29864.9960 33077.0361 31403.5240 31619.8416 32412.7568 32563.5625 8.66_507.1493m/z 507.1493 8.66 2961.7630 3039.8430 2994.1881 3010.5097 3023.0964 3055.3510 8.67_277.1611m/z 277.1611 8.67 795.5697 877.7492 868.0578 826.1107 856.3991 810.0167 8.67_422.1760m/z 422.1760 8.67 6400.3253 6560.7804 6472.0525 6481.1855 6570.1528 6505.4292 8.67_705.3451m/z 705.3451 8.67 396.3486 615.7681 443.0555 473.0628 550.7132 569.6028 8.68_137.0966m/z 137.0966 8.68 238.4821 254.9870 222.3525 229.1036 247.8408 245.9481 C9H16O2 4-Hydroxynonenal 58968 MEDIUM 8.68_159.1011m/z 159.1011 8.68 358.3655 376.2781 406.0019 407.0097 367.8201 394.8304 8.68_217.1429m/z 217.1429 8.68 1344.1510 1397.9998 1336.4577 1403.0169 1367.6202 1401.4438 8.68_225.0759m/z 225.0759 8.68 3518.2712 3541.4520 3533.6161 3606.1966 3549.3451 3643.1240 8.68_281.1425m/z 281.1425 8.68 1853.9381 1826.8198 1842.9960 1854.9919 1859.4089 1919.8808 8.68_407.1801m/z 407.1801 8.68 3128.9178 3189.6137 3201.5671 3180.0441 3181.8268 3223.5140 8.69_471.1824m/z 471.1824 8.69 11894.6957 12411.0244 12335.1861 12250.1839 12484.4689 12675.5172 8.69_486.0702m/z 486.0702 8.69 1463.1647 1515.8006 1468.7214 1441.1917 1461.5515 1528.1760 8.69_539.2425m/z 539.2425 8.69 4769.5668 4975.5191 4984.2125 5014.6731 5199.3224 5154.0275 8.70_205.0859m/z 205.0859 8.70 652.2689 738.0649 675.9832 707.2490 707.3412 659.8540 8.70_285.0425m/z 285.0425 8.70 1459.0476 1499.8483 1457.8103 1486.4776 1464.0312 1502.8865 C15H12O7 Taxifolin Taxifolin MEDIUM 8.70_383.1541m/z 383.1541 8.70 88674.6345 95372.5367 91931.5547 92305.0713 93883.7479 95071.1635 8.70_691.3713m/z 691.3713 8.70 878.1627 1025.1856 1011.7920 988.1137 1022.9923 1026.6093 8.71_227.1274m/z 227.1274 8.71 4408.9963 4389.3705 4561.7951 4288.0895 4649.3491 4539.4051 8.71_451.1438m/z 451.1438 8.71 2989.7236 3087.5916 3033.2090 3063.5099 3006.5441 3047.4130 8.71_557.2558m/z 557.2558 8.71 4435.8083 4645.6430 4597.9016 4698.6970 4687.1507 4767.9214 8.72_158.1302n 157.0850 8.72 257.0755 319.7853 316.2316 283.5535 283.2372 301.4603 C9H18O2 Isoamyl butyrate MEDIUM 8.72_211.1326m/z 211.1326 8.72 786.7582 754.8232 794.3105 805.7009 815.2977 777.0353 8.72_253.1401m/z 253.1401 8.72 681.6415 732.3775 657.7536 717.5875 711.2257 655.6542 8.72_287.1481m/z 287.1481 8.72 6540.9493 6745.2206 6724.3322 6627.9200 6733.2922 6663.0773 8.72_385.1653m/z 385.1653 8.72 63913.7807 68894.7768 66355.6122 66612.8103 67388.9286 68089.9976 8.72_387.1713m/z 387.1713 8.72 38233.3915 41168.7345 39584.1532 39755.0026 40416.7658 40473.7548 8.72_431.1930m/z 431.1930 8.72 15904.7168 16726.8869 16470.9658 16370.2150 16764.5542 16845.3798 8.72_455.1547m/z 455.1547 8.72 5548.1699 5772.3500 5777.3425 5714.4855 5814.3504 5808.1078 8.72_477.2042m/z 477.2042 8.72 3469.0287 3684.0186 3660.1609 3639.2202 3730.3607 3700.1328 8.72_497.2251m/z 497.2251 8.72 6621.6048 6803.4217 6822.5272 6819.4429 6858.0611 6963.5758 8.73_229.1406m/z 229.1406 8.73 3086.0799 3069.5526 3029.1521 3069.8436 3160.8258 3105.6987 8.73_246.1420m/z 246.1420 8.73 117.6993 126.5913 118.9939 112.3489 102.6421 125.3979 8.73_297.1353m/z 297.1353 8.73 2766.7820 2829.9388 2794.5847 2782.2447 2849.9314 2829.6964 C15H22O6 Toxin T2 tetrol MEDIUM 8.74_173.1159m/z 173.1159 8.74 231.8462 250.2046 247.0500 226.1325 274.3882 213.1982 8.74_237.0258m/z 237.0258 8.74 727.2612 715.6050 713.8961 730.0995 717.0284 719.6156 C8H6N4O5 Nitrofurantoin 1039679 MEDIUM 8.74_272.0975m/z 272.0975 8.74 3531.5658 3589.5092 3671.5038 3666.0138 3761.8335 3776.2446 8.74_276.1491n 257.1312 8.74 3520.4601 3532.1188 3627.5837 3529.5812 3521.2605 3598.4277 8.74_349.1472m/z 349.1472 8.74 6629.1891 6771.5595 6834.6455 6783.3110 6749.5082 6783.0320 8.74_369.1191m/z 369.1191 8.74 3630.2581 3817.7268 3733.6151 3752.0066 3703.9609 3750.9485 8.74_485.2740m/z 485.2740 8.74 348.4203 390.9423 385.4320 374.1456 382.3522 383.8542 8.74_500.2230m/z 500.2230 8.74 2513.3614 2674.7421 2590.5019 2594.9634 2651.2669 2711.6245 8.74_583.1287m/z 583.1287 8.74 2299.8496 2397.8135 2355.0569 2346.3570 2418.6822 2359.5524 8.75_204.1329n 203.1278 8.75 5318.5447 5520.8442 5578.1813 5415.8039 5518.5010 5639.7648 8.75_209.1170m/z 209.1170 8.75 221.6227 262.2909 256.0484 203.0276 262.9737 214.3639 8.75_327.1073m/z 327.1073 8.75 3324.4555 3307.8079 3311.5143 3247.2516 3277.9381 3274.5483 8.75_328.9994m/z 328.9994 8.75 1144.2006 1267.4139 1247.4411 1211.2258 1250.5056 1238.6806 8.75_330.9965m/z 330.9965 8.75 456.1015 516.2681 498.8683 437.9978 483.3948 479.4219 8.75_479.2227m/z 479.2227 8.75 3817.8172 4118.0003 4011.6006 4053.9302 4050.7144 4136.2852 8.76_148.0429m/z 148.0429 8.76 388.2426 371.5504 401.7870 377.6344 376.7009 350.3426 8.76_167.1057m/z 167.1057 8.76 328.4776 299.4307 241.6594 333.1782 298.5216 281.5177 8.76_184.0884m/z 184.0884 8.76 56.4740 62.7854 56.6903 32.9754 58.4255 64.6736 8.76_223.1057m/z 223.1057 8.76 812.8763 838.7627 874.0302 846.0747 865.3126 844.6582 8.76_266.0855m/z 266.0855 8.76 2124.5269 2229.7700 2220.3626 2180.5396 2200.3897 2187.7061 8.76_361.2216m/z 361.2216 8.76 227.8711 200.6666 203.9306 214.3644 222.4575 211.4775 8.76_375.1642m/z 375.1642 8.76 12070.1989 12733.4887 12309.7342 12330.6865 12733.5247 12631.4350 C21H27FO6 Triamcinolone 481691 MEDIUM 8.76_451.0706m/z 451.0706 8.76 688.5079 746.4368 765.3940 721.6810 748.2991 832.2451 8.77_171.1018m/z 171.1018 8.77 1483.9254 1201.5521 1342.7897 1316.1152 1253.2738 1329.7939 8.77_197.1151m/z 197.1151 8.77 251.7482 267.6489 262.9582 226.1139 263.0117 270.5759 8.77_329.1056m/z 329.1056 8.77 3740.3556 3988.5040 3775.7359 3867.6920 4007.8884 3955.1854 C21H18NO4+ Chelerythrine CHEBI:78373 MEDIUM 8.77_427.1929m/z 427.1929 8.77 16039.2948 17064.4861 16911.0945 16818.7710 17158.3831 17089.9558 8.77_616.2769m/z 616.2769 8.77 1778.2464 1936.4307 1922.3731 1942.3252 1992.2007 1967.4980 8.78_165.0910m/z 165.0910 8.78 1259.5877 1275.6825 1278.9535 1284.8070 1296.6011 1258.4208 C10H14O2 "2-tert-Butyl-1,4-benzenediol" 78886 MEDIUM 8.78_198.9642m/z 198.9642 8.78 1442.0832 972.6285 1217.7384 1230.3187 1195.0129 1182.0867 8.78_199.0968m/z 199.0968 8.78 3554.7938 3650.9068 3742.5636 3634.3334 3677.6287 3739.1385 8.78_202.9590m/z 202.9590 8.78 443.6247 308.4607 376.0007 350.3395 342.7865 372.3557 8.78_221.0792m/z 221.0792 8.78 1701.3298 1690.3000 1773.0746 1759.7904 1746.8403 1719.9914 8.78_234.0773m/z 234.0773 8.78 545.7230 583.2593 543.6358 566.9541 595.5346 622.5640 8.78_242.9440m/z 242.9440 8.78 1168.5107 599.8009 914.5137 851.9176 891.0727 760.6476 8.78_419.0984m/z 419.0984 8.78 1538.8942 1635.5435 1626.3141 1596.9073 1568.6654 1681.5007 8.79_219.1097m/z 219.1097 8.79 707.0723 782.7444 827.7142 734.0902 788.5631 827.0401 8.79_527.2353m/z 527.2353 8.79 1795.5831 2027.6017 1964.5793 1916.8771 2013.0908 2032.0290 8.80_289.1632m/z 289.1632 8.80 2637.9359 2727.3542 2666.8757 2758.7464 2862.8393 2850.6916 8.80_408.1132m/z 408.1132 8.80 3047.9158 3319.6527 3192.8966 3182.8159 3364.1001 3383.9951 8.80_475.1327m/z 475.1327 8.80 1615.2318 1654.8076 1678.4354 1667.8582 1710.4993 1749.6895 8.80_574.1852m/z 574.1852 8.80 4084.5295 4210.7897 4165.9352 4121.5341 4206.3710 4359.6894 8.80_596.1695m/z 596.1695 8.80 2488.4245 2564.5400 2667.2961 2660.7994 2703.2186 2663.2426 8.81_134.8745m/z 134.8745 8.81 1034.2912 682.1522 888.2350 828.2093 815.1582 811.1663 8.81_215.0386m/z 215.0386 8.81 1837.9040 1965.7681 2008.4966 1964.8328 2022.5859 2019.3700 8.81_355.1364m/z 355.1364 8.81 3284.3709 3664.2661 3319.2453 3180.0805 2915.5022 3246.7543 8.81_403.1622m/z 403.1622 8.81 4119.9860 4500.7716 4285.0586 4370.8729 4447.2279 4510.0894 8.81_447.2065m/z 447.2065 8.81 8933.6395 9643.8359 9428.5117 9300.6743 9465.6449 9730.0817 8.83_181.0864m/z 181.0864 8.83 182.0471 234.5888 219.5444 246.4684 233.9385 265.9707 8.83_260.1094m/z 260.1094 8.83 2060.7893 2110.6921 2198.2099 2204.2268 2218.2717 2217.9308 8.83_314.1419m/z 314.1419 8.83 3390.0120 3642.7643 3507.6449 3560.7913 3634.1640 3656.2248 C18H21NO4 Oxycodone 7852 MEDIUM 8.83_340.0876m/z 340.0876 8.83 4989.3540 5238.1988 5226.0741 5405.6540 5857.7915 5669.2266 8.83_343.0853m/z 343.0853 8.83 3398.3595 3628.4453 3580.6946 3515.7598 3590.1091 3661.1034 8.84_221.1168m/z 221.1168 8.84 297.1913 337.4594 282.6864 311.7018 323.8413 337.5731 8.84_232.0582m/z 232.0582 8.84 7659.0671 8051.5406 7926.3123 8046.2329 8048.1862 8060.5386 8.84_385.1687m/z 385.1687 8.84 131834.5901 144393.7883 140581.5392 140826.8952 145991.0569 145462.0905 8.84_385.3311m/z 385.3311 8.84 1484.4672 2005.4073 1665.0725 1526.8312 1739.9315 2033.5769 8.84_453.1542m/z 453.1542 8.84 8336.3683 8421.7613 8514.8077 8413.0399 8492.6947 8689.1507 8.84_793.2993m/z 793.2993 8.84 1361.0049 2227.2342 1968.5477 1889.9636 2052.2795 2108.8902 8.85_189.0558m/z 189.0558 8.85 245.5819 302.2777 278.2984 257.7439 332.0942 294.0090 C11H12O4 Monoisopropyl phthalate 35118-50-4 MEDIUM 8.85_232.5601m/z 232.5601 8.85 1016.3982 1148.0298 1062.4663 1095.1227 1160.7460 1140.2108 8.85_334.1317m/z 334.1317 8.85 1882.6037 1975.9776 1961.4206 1867.8024 2004.5315 1937.6196 8.85_354.1009m/z 354.1009 8.85 20576.3764 23801.9850 23133.9578 23313.0582 24464.4631 24249.2822 8.85_365.0867m/z 365.0867 8.85 3975.2548 4198.2441 4197.8758 4137.3411 4221.3774 4208.6064 8.85_591.2123m/z 591.2123 8.85 1596.3439 1710.3121 1720.8440 1742.5036 1732.8453 1778.1657 8.86_211.1324m/z 211.1324 8.86 370.6470 439.4333 481.1342 450.7151 475.4273 404.7176 8.86_281.1384m/z 281.1384 8.86 3336.6296 3199.9506 3332.0492 3268.7619 3299.8465 3335.4510 8.86_400.1427m/z 400.1427 8.86 15175.9550 16612.8579 15906.3372 16028.2436 16467.6860 16428.9623 8.86_479.2245m/z 479.2245 8.86 11118.1898 11719.1582 11574.7762 11626.3093 11658.2168 11921.9133 8.86_531.1481m/z 531.1481 8.86 5092.9719 5176.9429 5290.9115 5170.7339 5244.9346 5368.3898 8.87_198.1132m/z 198.1132 8.87 28936.0660 30458.0363 29639.8232 29708.8024 30307.2877 30230.8158 8.87_226.1198n 225.1120 8.87 3370.5020 3366.3418 3540.6925 3433.7445 3559.3618 3443.7358 8.87_253.0905m/z 253.0905 8.87 988.3108 1009.8800 1035.4797 976.1802 1000.6993 978.2164 8.87_277.1630m/z 277.1630 8.87 2669.0998 2779.5242 2755.0146 2742.0366 2755.2721 2808.7063 8.87_343.0350m/z 343.0350 8.87 362.0796 292.2154 338.0244 319.7897 253.0657 249.5717 8.87_74.0256m/z 74.0256 8.87 870.6230 928.6959 924.8015 908.6469 946.8187 922.6487 8.88_150.0555m/z 150.0555 8.88 305.4976 329.4252 316.5147 336.8130 352.9960 335.3160 C8H11NO3 Norepinephrine Xi-Norepinephrine 18357 MEDIUM 8.88_423.1396m/z 423.1396 8.88 6254.1014 6233.2193 6261.4221 6109.0743 6162.5994 6275.4648 8.88_464.1900m/z 464.1900 8.88 9970.2750 10314.7470 10156.0393 10135.0129 10009.5916 10299.1682 8.88_583.1265m/z 583.1265 8.88 3680.7606 3809.6536 3826.7382 3852.9008 3853.6758 3890.0570 8.89_201.0182m/z 201.0182 8.89 1589.6118 1536.1223 1605.5052 1576.1085 1575.7495 1573.6564 8.89_250.0564n 249.1077 8.89 1262.4821 2038.5716 1344.2088 1229.6682 1357.2976 1310.9833 8.89_443.1731m/z 443.1731 8.89 65471.7337 68222.6643 66947.3025 66781.8567 67739.9772 68690.3163 8.90_134.9874m/z 134.9874 8.90 774.5597 546.6794 718.5324 634.2893 596.8027 621.9249 8.90_237.0254m/z 237.0254 8.90 376.9171 379.2347 417.0474 385.9290 394.8443 393.4080 8.90_343.1241m/z 343.1241 8.90 2474.9617 2592.3369 2569.1139 2597.7580 2828.2118 2723.9289 8.90_361.2210m/z 361.2210 8.90 457.7200 384.9167 445.1539 469.8408 378.9159 407.3583 8.90_411.1993m/z 411.1993 8.90 4156.0758 4338.7618 4279.2002 4297.8291 4283.9578 4284.2825 C28H28O3 Adapalene 31174 MEDIUM 8.90_513.2321m/z 513.2321 8.90 11376.4044 12400.6518 11916.5989 11844.0261 12229.3277 12338.1605 8.90_535.2083m/z 535.2083 8.90 3441.1855 3553.1701 3548.5777 3463.2588 3597.7160 3666.7978 8.91_174.0917m/z 174.0917 8.91 509.0234 568.7878 620.2682 608.3190 566.6525 587.9071 C11H15NO2 4-(butylamino)benzoic acid 4-(butylamino)benzoic acid MEDIUM 8.91_211.0392m/z 211.0392 8.91 1463.7519 1524.3317 1476.2073 1467.0883 1436.5548 1496.3657 8.91_218.0813m/z 218.0813 8.91 4188.8407 4392.1075 4324.0934 4242.9216 4422.4592 4457.5538 C12H15NO4 3-Hydroxy-carbofuran MEDIUM 8.91_227.0704m/z 227.0704 8.91 749.8299 736.5914 774.7542 739.3930 748.5823 710.6862 8.91_255.1186m/z 255.1186 8.91 1401.0284 1442.8770 1408.8188 1451.1315 1494.5931 1550.5768 8.91_307.0273m/z 307.0273 8.91 3996.5146 4269.1044 4100.6140 4094.6863 4242.3887 4173.0402 8.91_391.1077m/z 391.1077 8.91 2412.3905 2625.5365 2512.0368 2506.2106 2590.8513 2631.0733 8.91_526.1004m/z 526.1004 8.91 1675.7105 1457.4064 1691.5541 1591.6759 1541.1476 1612.0831 8.91_549.1995m/z 549.1995 8.91 1907.5775 1898.4450 1904.2760 1932.3034 1891.7353 1935.9035 8.92_227.0354m/z 227.0354 8.92 3427.6397 3257.7922 3379.6014 3269.1101 3271.5659 3366.8095 8.92_239.9021m/z 239.9021 8.92 424.8430 269.0495 383.2642 353.7653 342.0628 337.3510 8.92_256.9534m/z 256.9534 8.92 255.1502 136.3172 230.7464 226.1267 215.1228 219.6249 8.92_286.0723m/z 286.0723 8.92 856.4659 855.1690 911.9851 906.0906 873.0289 850.5560 8.92_311.1224m/z 311.1224 8.92 4534.6196 4719.5607 4686.6779 4717.6376 4870.0646 4909.8557 8.93_146.0681n 145.0610 8.93 1333.1246 1364.4610 1404.6246 1354.2319 1412.5453 1421.3642 C5H10N2O3 L-Glutamine Glutamine 18050 HIGH 8.93_251.1263m/z 251.1263 8.93 1570.0178 1679.2736 1602.5892 1521.7608 1558.2664 1629.9024 8.93_273.1685m/z 273.1685 8.93 1879.3948 1901.4298 1827.1844 1853.1595 1905.6161 1940.7771 8.93_283.1168m/z 283.1168 8.93 2450.5891 2365.5874 2462.2950 2370.7083 2401.3666 2348.4331 8.93_476.1653m/z 476.1653 8.93 622.0608 687.9643 626.0412 642.3527 646.1880 643.7291 8.94_161.0596m/z 161.0596 8.94 238.4682 295.8082 274.6701 269.2035 248.4947 297.6137 C10H12O3 3-Methoxybenzenepropanoic acid 3-Methoxybenzenepropanoic acid HMDB11751 HIGH 8.94_249.0261m/z 249.0261 8.94 2139.6231 3159.6356 2185.1488 2152.2516 2250.0848 2152.1620 8.94_381.1368m/z 381.1368 8.94 8736.7072 9246.1358 9105.4249 8846.1676 9027.0144 9148.0042 8.94_449.2004m/z 449.2004 8.94 20154.8775 21770.6465 20988.6905 20654.0970 21189.5102 21291.9344 8.95_202.9618m/z 202.9618 8.95 480.6025 358.4151 394.5064 428.7859 362.6157 429.1653 8.95_245.5643m/z 245.5643 8.95 215.3454 292.1635 247.6059 252.6412 256.3981 283.3389 8.95_260.1177m/z 260.1177 8.95 1733.6173 1743.9358 1768.0537 1694.1075 1777.1497 1754.4937 8.95_340.0854m/z 340.0854 8.95 4294.3695 4672.6048 4405.2724 4165.0600 4178.4902 4299.1687 8.95_449.1408m/z 449.1408 8.95 4987.4239 5344.5826 5222.7598 5110.8998 4981.6448 5216.6527 8.95_948.3345m/z 948.3345 8.95 3172.2342 4520.8961 3671.7221 3769.2366 3994.5507 3993.2625 8.96_141.0913m/z 141.0913 8.96 241.5588 268.9019 284.7731 278.6965 286.1174 253.4650 C8H14O2 2-Propenyl 3-methylbutanoate MEDIUM 8.96_153.0909m/z 153.0909 8.96 122.3492 142.4616 135.7449 143.7347 123.0012 162.5677 8.96_197.0804m/z 197.0804 8.96 248.2981 225.1593 199.9504 226.3378 224.2699 227.5160 8.96_262.1586m/z 262.1586 8.96 185.2414 216.9283 205.4229 194.4448 201.0816 187.7408 8.96_317.1234m/z 317.1234 8.96 8135.6303 8442.9374 8300.2208 8122.0977 8284.9705 8444.5148 8.96_319.1902m/z 319.1902 8.96 8039.7902 7939.1730 8068.1690 7632.7642 7727.1558 7835.6098 C19H30O5 Piperonyl butoxide CHEBI:32687 MEDIUM 8.96_323.0228m/z 323.0228 8.96 941.3854 942.8786 968.5500 954.1174 961.3071 950.1807 8.96_334.1311m/z 334.1311 8.96 2994.4464 3340.6661 3258.5723 3212.6450 3337.8877 3341.3986 8.96_385.1099m/z 385.1099 8.96 711.9379 543.0018 714.5632 606.9163 702.0691 605.3435 8.96_405.1757m/z 405.1757 8.96 126051.1528 140301.1575 130787.0864 130433.9456 132820.4700 134747.8288 8.96_427.1596m/z 427.1596 8.96 14536.7095 14212.9989 14407.0078 13943.9719 14025.2627 14366.6121 8.96_455.0607m/z 455.0607 8.96 1458.0703 1240.2472 1387.1594 1326.1936 1330.9496 1328.5488 8.96_455.1732m/z 455.1732 8.96 5018.5858 5230.6567 5178.4010 5006.3865 5196.6087 5203.7941 8.96_458.0867m/z 458.0867 8.96 2475.2554 2359.8971 2479.1786 2360.9672 2422.2840 2384.2627 8.96_477.2013m/z 477.2013 8.96 4654.8717 4718.3485 4816.2475 4644.8311 4651.3166 4736.1159 8.96_489.1316m/z 489.1316 8.96 3470.2681 3243.2853 3360.7044 3313.3666 3229.4969 3316.2133 8.96_745.2702m/z 745.2702 8.96 1453.8475 1867.1441 1663.0695 1623.7374 1573.6721 1681.3375 8.96_833.2963m/z 833.2963 8.96 6258.7525 7076.4810 6604.6216 6637.1131 6778.9127 7068.0258 8.96_855.3090m/z 855.3090 8.96 1475.5254 2182.2695 1835.3014 1722.0925 1816.2874 1941.0149 8.96_864.2745m/z 864.2745 8.96 2347.3131 2683.4068 2397.4631 2466.7636 2534.8845 2666.4925 8.96_871.2812m/z 871.2812 8.96 1198.9124 1821.8605 1292.0439 1481.0265 1523.5752 1662.6561 8.96_877.2864m/z 877.2864 8.96 2059.3267 2350.6336 2301.1082 2151.8382 2252.8760 2340.0658 8.97_207.1013m/z 207.1013 8.97 258.8079 315.7263 293.0192 277.2618 304.0181 305.2900 8.97_616.2752m/z 616.2752 8.97 868.1070 947.8905 931.0152 879.9064 882.1002 896.8366 8.99_131.0341m/z 131.0341 8.99 111.7684 118.4330 100.0643 102.0195 109.3796 132.6788 C5H10O5 D-Xylose Xylose 53455 MEDIUM 8.99_202.1129m/z 202.1129 8.99 102.8027 185.5073 121.7481 174.6700 168.2765 181.0868 8.99_231.1215m/z 231.1215 8.99 669.1122 755.8186 690.6868 741.4050 739.7365 709.1892 8.99_274.1110m/z 274.1110 8.99 1091.8287 1140.2342 1099.3284 1144.7696 1144.1036 1149.3436 8.99_362.1699m/z 362.1699 8.99 37576.6426 40297.8995 38527.7431 38481.2760 39401.9704 39614.2061 8.99_402.2093m/z 402.2093 8.99 530.7045 720.1492 686.6165 652.5442 657.9018 685.9037 8.99_425.1820m/z 425.1820 8.99 10599.0498 10321.1183 10500.5711 10430.7002 10596.6599 10666.7879 C22H28N4O6 Mitoxantrone Mitoxantrone 50729 MEDIUM 8.99_475.2125m/z 475.2125 8.99 3072.8633 3303.3178 3247.6754 3171.5414 3168.0822 3264.1261 8.99_497.2107m/z 497.2107 8.99 5371.9920 5276.3977 5456.3491 5353.6093 5477.9644 5435.2639 8.99_525.2251m/z 525.2251 8.99 2738.2775 2694.0939 2805.9395 2583.0948 2679.4013 2781.8455 8.99_537.2294m/z 537.2294 8.99 7778.7746 7832.6116 7872.9582 7783.1197 7903.0634 8127.1935 8.99_663.2741m/z 663.2741 8.99 3243.8448 3731.2029 3367.7980 3486.7761 3557.1882 3575.0162 8.99_685.2574m/z 685.2574 8.99 2002.5492 1972.1272 2002.7413 1959.1491 2041.6622 2086.1096 8.99_751.2895m/z 751.2895 8.99 2000.4960 2241.5138 2120.6095 2172.3159 2165.0045 2190.2242 8.99_761.2697m/z 761.2697 8.99 1139.5765 1259.8542 1208.8833 1216.7853 1243.6003 1259.1515 8.99_779.2727m/z 779.2727 8.99 1311.7526 1405.8083 1367.5453 1399.0765 1388.6384 1462.7632 8.99_789.2809m/z 789.2809 8.99 1855.5671 2337.3386 2038.8937 1984.5855 1976.6620 2061.6084 8.99_804.2657m/z 804.2657 8.99 3702.0289 4347.6375 4036.6908 4168.2582 4207.2126 4273.9212 8.99_883.2819m/z 883.2819 8.99 8469.3836 10579.3598 9596.9926 9642.9122 10100.2336 10648.5872 8.99_931.2607m/z 931.2607 8.99 6189.7717 8243.7177 6863.3213 7228.2315 7585.0483 7813.7838 9.00_285.1319m/z 285.1319 9.00 2087.3264 2098.9509 2128.1417 2089.2370 2136.8594 2126.3343 9.00_413.1417m/z 413.1417 9.00 16350.2378 13268.7964 15155.8425 14750.6439 14722.8661 14665.4159 9.00_433.1267m/z 433.1267 9.00 1803.7048 1465.4530 1632.8041 1538.9908 1664.6797 1636.3746 9.00_435.1253m/z 435.1253 9.00 6444.7365 5844.5039 6301.0061 6204.0695 6169.7011 6241.5238 9.00_447.0410m/z 447.0410 9.00 1302.9707 1147.1772 1268.3950 1292.3985 1321.0874 1363.7150 9.00_453.0686m/z 453.0686 9.00 1974.7525 1614.9204 1949.7830 1855.8494 1781.9307 1877.9739 C13H19N4O12P SAICAR 18319 MEDIUM 9.00_461.1401m/z 461.1401 9.00 19660.2652 18896.6754 19967.9953 19216.9959 19187.4755 19460.5443 9.00_475.1153m/z 475.1153 9.00 4915.0618 4413.6603 4669.3655 4596.2963 4667.4084 4699.4444 9.00_479.0208m/z 479.0208 9.00 2627.5279 2757.5235 2685.2554 2722.0050 2801.3377 2878.0744 9.00_481.0180m/z 481.0180 9.00 3089.7324 3528.6672 3106.7469 3320.6849 3372.6883 3647.1413 9.00_481.1245m/z 481.1245 9.00 4964.1630 4550.5820 4817.5249 4779.7579 4730.4136 4844.0179 9.00_483.1374m/z 483.1374 9.00 9385.3923 9593.0964 9436.6790 9580.2590 9698.7956 9927.3487 9.00_485.0138m/z 485.0138 9.00 760.1277 882.3889 790.6464 812.8002 812.3003 887.0728 9.00_494.0624m/z 494.0624 9.00 1425.6435 1265.4303 1375.9867 1387.2380 1355.6755 1332.4824 9.00_523.1265m/z 523.1265 9.00 7345.5566 6475.9143 6986.4974 6880.9129 6917.7182 7081.2129 9.00_538.0792m/z 538.0792 9.00 5838.1882 5270.7887 5544.2606 5482.8304 5558.8092 5558.2149 9.00_547.0927m/z 547.0927 9.00 2224.8891 2033.9946 2218.2922 2225.4777 2161.4641 2191.3549 9.00_705.2393m/z 705.2393 9.00 5704.8048 6569.0667 6131.3791 6156.5672 6339.1280 6549.9847 9.00_708.3328m/z 708.3328 9.00 2466.5413 3270.0446 2846.2006 2887.0627 3049.8797 3112.6819 9.00_755.2429m/z 755.2429 9.00 2597.6046 2737.8225 2734.7852 2703.2760 2763.0318 2875.9541 9.00_775.2736m/z 775.2736 9.00 4906.0698 4918.3572 5032.2000 5030.6609 5200.8807 5263.3548 9.00_790.3451n 771.3272 9.00 7623.3074 9350.9665 8725.9695 8828.6116 9476.2287 9518.0337 9.00_793.3033m/z 793.3033 9.00 1864.9578 2145.9976 2008.4899 2017.7776 2086.2547 2165.7942 9.00_815.2861m/z 815.2861 9.00 1281.3164 1430.0883 1362.7268 1394.9572 1362.6756 1419.7209 9.00_827.2725m/z 827.2725 9.00 4938.8173 6328.9082 5664.0317 5833.2420 6125.2737 6351.7678 9.00_85.0298m/z 85.0298 9.00 120.4002 142.3295 138.1735 124.9240 137.4923 132.5451 C4H6O2 Diacetyl Diacetyl 16583 MEDIUM 9.00_891.2590m/z 891.2590 9.00 3655.8691 4644.5103 3981.7836 4046.5898 4259.3500 4421.7104 9.00_923.2844m/z 923.2844 9.00 2723.4346 2969.6686 2863.4058 2829.3373 3015.3364 3040.5544 9.00_939.2543m/z 939.2543 9.00 4004.1553 5021.8553 4437.2312 4531.2115 4655.0750 4572.2768 9.00_953.2549m/z 953.2549 9.00 3101.4395 4320.1356 3683.0337 3756.2334 3929.1758 4016.5258 9.00_959.2526m/z 959.2526 9.00 1795.4056 2037.2786 1909.5953 1947.4367 2012.6515 2144.1801 9.00_963.2514m/z 963.2514 9.00 1752.1687 2224.2950 1853.8799 1953.0624 2065.9087 2065.3561 9.00_99.0087m/z 99.0087 9.00 406.1359 434.3932 445.9257 460.2533 454.0504 431.4653 C4H6O4 Methylmalonic acid Methylmalonic acid 30860 HIGH 9.01_157.0175m/z 157.0175 9.01 163.2447 192.7251 168.5798 160.5864 173.9100 198.5140 9.01_321.1536m/z 321.1536 9.01 2317.5819 2384.1660 2342.6934 2332.6925 2430.4734 2401.8382 9.01_345.1557m/z 345.1557 9.01 395376.9996 404730.6770 405959.0454 407789.7123 421968.6353 420014.0363 9.01_345.3091m/z 345.3091 9.01 12310.6214 13302.6183 12285.4918 11714.4786 12611.1939 13902.0278 9.01_345.3574m/z 345.3574 9.01 2545.1075 3147.3910 2360.0043 1132.8049 1288.7377 1116.0874 9.01_345.4064m/z 345.4064 9.01 3527.1066 3530.0822 3807.6036 3629.4960 3752.2420 2949.2705 9.01_345.6625m/z 345.6625 9.01 1847.3925 2109.1704 2060.4738 2107.9929 2282.5528 2262.3060 9.01_439.1598m/z 439.1598 9.01 194030.4070 214168.6924 205174.3733 207164.3778 215289.0570 214609.4048 9.01_444.0711m/z 444.0711 9.01 6045.8492 5363.8109 5827.9917 5660.0384 5693.0503 5838.2635 9.01_447.1877m/z 447.1877 9.01 4460.3604 4747.8514 4530.5058 4610.8836 4662.2938 4623.4855 9.01_483.0159m/z 483.0159 9.01 2294.7948 2512.9898 2255.1470 2378.8469 2573.0741 2674.8243 9.01_559.1238m/z 559.1238 9.01 3270.5954 2893.6820 3165.7779 2970.5266 3027.0130 3088.8320 9.01_691.3169m/z 691.3169 9.01 40932.4446 60812.0751 49604.7147 51832.0842 55809.7961 55771.3794 9.01_713.2928m/z 713.2928 9.01 26680.7807 29287.0313 28517.3819 29121.8174 30892.1420 31551.7649 9.01_729.2692m/z 729.2692 9.01 4231.9719 4528.6942 4367.5264 4383.0777 4610.4506 4655.6513 9.01_733.3060m/z 733.3060 9.01 1716.0841 2013.4636 1747.8020 1781.4428 1844.6330 1871.7699 9.01_744.2273m/z 744.2273 9.01 6512.5175 6884.5203 6574.2611 6911.0548 7268.5797 7331.7571 9.01_754.2958n 735.2779 9.01 6259.0402 6914.8952 6551.2394 6782.7363 6978.1733 7002.1973 9.01_785.3219m/z 785.3219 9.01 20328.9857 28129.6399 24037.2519 24985.3713 26444.1038 26298.2027 9.01_791.2162m/z 791.2162 9.01 1930.0679 2458.2793 2113.6861 2216.6436 2311.8677 2457.0112 9.01_807.3009m/z 807.3009 9.01 14573.9549 17384.9258 16163.9126 16363.5036 16992.5247 17347.2955 9.01_823.2685m/z 823.2685 9.01 9933.4049 12746.5906 11262.4947 11630.7935 12241.9873 12477.8997 9.01_838.2352m/z 838.2352 9.01 6301.3709 7415.2430 6867.7763 6947.6973 7204.9964 7341.5621 9.01_843.2570m/z 843.2570 9.01 2024.2156 2010.9805 2088.7534 2078.5001 2042.7115 2135.3818 9.01_848.3013n 847.2686 9.01 10194.6554 12792.9042 11135.1782 11842.0761 11811.8368 12607.7671 9.01_851.2646m/z 851.2646 9.01 5206.4189 5691.5848 5602.7917 5638.5546 5708.5037 5734.9540 9.01_868.2859n 867.3075 9.01 10899.2691 12419.7204 11520.0871 11498.1123 12209.3204 12250.9587 9.01_879.3220m/z 879.3220 9.01 7055.3683 9389.7711 8090.9755 8315.1040 8684.7117 8799.1578 9.01_901.3061m/z 901.3061 9.01 7580.6368 8996.3253 8160.6537 8409.2852 8765.9117 8696.1348 9.01_907.2708m/z 907.2708 9.01 4006.2882 6192.5985 4864.5889 5122.2657 5409.7375 5520.9595 9.01_911.2635m/z 911.2635 9.01 7709.4825 10553.1464 8928.7951 9034.1690 9584.4551 10031.2276 9.01_917.2694m/z 917.2694 9.01 6464.1374 8179.2131 7358.2484 7258.4399 7685.9516 7778.3446 9.01_927.2715m/z 927.2715 9.01 2090.9905 3000.4130 2494.1859 2667.7799 2714.8367 2866.2197 9.01_945.2639m/z 945.2639 9.01 3156.3336 3969.4064 3513.9398 3562.3607 3701.0153 3913.6770 9.02_485.1616m/z 485.1616 9.02 4387.1990 4448.3292 4459.0499 4445.4004 4553.2146 4720.5210 9.02_723.3378m/z 723.3378 9.02 1422.9917 1600.8929 1540.0614 1485.6039 1500.8476 1590.7255 9.02_743.3099m/z 743.3099 9.02 9158.6403 12038.7957 10555.5748 10818.9998 11285.2341 11190.1811 9.02_765.2909m/z 765.2909 9.02 11100.7499 12613.9313 11941.0797 12250.6346 12516.4625 12753.9636 9.02_837.3074m/z 837.3074 9.02 6376.2066 8843.1826 7586.1584 7653.2210 8197.4984 8483.1802 9.02_859.2945m/z 859.2945 9.02 4767.7276 5764.0154 5121.2973 5320.2484 5502.5224 5554.1463 9.02_875.2723m/z 875.2723 9.02 1552.2762 1637.6425 1621.6026 1598.7867 1708.0576 1771.6008 9.03_203.1273m/z 203.1273 9.03 1649.6535 1725.7827 1636.5372 1603.3938 1684.2275 1683.4913 9.03_225.1120m/z 225.1120 9.03 1955.3907 1967.5018 1884.6181 1909.1427 1917.4539 1999.8118 9.03_243.1227m/z 243.1227 9.03 19125.0607 19831.6106 19236.8085 19311.6597 19940.3095 19862.3826 9.03_246.1452n 245.1381 9.03 16161.9664 16751.0527 16232.5687 16227.9763 16611.4147 16613.9042 9.03_289.1020m/z 289.1020 9.03 1747.2540 1699.4297 1722.9477 1661.5775 1645.3150 1679.0276 9.03_307.0918m/z 307.0918 9.03 1325.1276 1329.8137 1223.6321 1245.6856 1281.4054 1287.0193 9.03_341.0132m/z 341.0132 9.03 785.2129 958.9047 827.2289 770.8649 821.3668 892.6151 9.03_343.0154m/z 343.0154 9.03 894.8998 1151.7007 923.0032 1011.1929 975.6607 1093.4240 9.03_380.1100m/z 380.1100 9.03 767.0062 761.6402 767.0557 762.7544 732.0297 760.0177 9.03_421.0608m/z 421.0608 9.03 1785.4329 1808.3105 1809.6998 1775.5715 1794.7791 1825.8603 9.03_611.2606m/z 611.2606 9.03 1818.1447 1679.8873 1749.0000 1722.8861 1711.6389 1738.4718 9.03_613.2578m/z 613.2578 9.03 3698.4487 3913.6295 3746.6744 3809.5372 3906.7184 3913.3858 9.03_627.2136m/z 627.2136 9.03 4436.8173 4291.3478 4355.5649 4416.5740 4392.0075 4495.4571 9.03_642.1993m/z 642.1993 9.03 2066.4845 2138.3080 2170.9591 2113.3958 2110.4233 2219.4739 9.03_798.3327m/z 798.3327 9.03 6641.6424 8212.3873 7368.3235 7699.0936 8004.0870 8086.3122 9.03_820.2998m/z 820.2998 9.03 4680.3709 5715.9988 5125.6372 5327.5116 5358.2916 5670.4553 9.03_892.3298m/z 892.3298 9.03 3120.7714 4021.4333 3452.0118 3732.8310 3925.9959 4051.8499 9.04_183.1012m/z 183.1012 9.04 734.2609 836.5820 763.2967 730.7059 751.9598 767.4677 C10H18O4 Sebacic acid Sebacic acid HMDB00792 HIGH 9.04_200.1401n 199.1328 9.04 4088.9284 4085.7318 3951.1261 4027.1157 4122.4935 4082.7102 9.04_209.1158m/z 209.1158 9.04 691.7300 760.7069 715.0531 711.9311 676.7969 749.6416 9.04_224.0611m/z 224.0611 9.04 49796.1075 53981.8690 52029.4802 54088.2019 54376.5779 54018.6250 9.04_224.5621m/z 224.5621 9.04 12028.6640 12907.0702 12365.8608 12782.7550 12880.2405 12955.1913 9.04_263.0688m/z 263.0688 9.04 517.3368 548.8582 507.6757 482.2465 516.5788 512.8837 9.04_265.1049m/z 265.1049 9.04 3007.9588 2689.1426 2830.3771 2745.1032 2748.6591 2801.3168 9.04_268.1227n 249.1049 9.04 3115.3595 3104.4066 2942.7913 3007.6202 3076.5048 3100.0354 9.04_276.1574m/z 276.1574 9.04 1074.1868 1058.6743 1026.9612 1053.8922 1080.1271 1081.0654 9.04_298.9848m/z 298.9848 9.04 791.6221 858.0590 699.3579 679.7933 733.9850 710.6571 9.04_327.1000m/z 327.1000 9.04 3347.1573 3153.7496 3265.1427 3212.2792 3209.9331 3240.5765 9.04_388.0447m/z 388.0447 9.04 259.2696 214.6105 242.3009 250.5123 261.0847 241.9832 9.04_452.1912m/z 452.1912 9.04 21217.2433 23080.9248 22011.5406 22272.2557 22606.1002 22695.9382 9.04_517.1353m/z 517.1353 9.04 6241.2135 6090.2742 6113.0845 6162.4918 6127.1798 6129.4234 9.04_551.1267m/z 551.1267 9.04 3061.9167 2821.7398 2967.8349 2879.2156 2947.8798 3005.1970 9.05_135.0437m/z 135.0437 9.05 70.1103 86.0171 102.4990 54.7754 85.9759 92.7575 9.05_137.0964m/z 137.0964 9.05 370.3469 417.7469 411.0453 402.3077 433.5716 439.2158 C9H16O2 4-Hydroxynonenal 58968 MEDIUM 9.05_181.0860m/z 181.0860 9.05 408.0127 487.5427 441.9448 442.8326 449.3536 433.7005 C6H10N6O Dacarbazine Dacarbazine 4305 MEDIUM 9.05_221.0782m/z 221.0782 9.05 1611.6120 1367.4156 1414.8637 1380.6755 1367.4304 1329.8076 9.05_253.0491m/z 253.0491 9.05 3123.5541 2679.3152 2918.9559 2792.8070 2886.1146 2818.6045 9.05_351.1612m/z 351.1612 9.05 7622.9898 7838.1997 7821.9374 7936.5205 8076.5179 8068.6063 9.05_419.1422m/z 419.1422 9.05 4680.8424 4535.3336 4637.6833 4533.6605 4562.1144 4651.0027 9.05_501.2056m/z 501.2056 9.05 3335.1050 3229.4346 3270.2142 3296.6773 3286.0176 3324.9498 9.06_116.0710m/z 116.0710 9.06 331.7102 388.1995 341.2582 367.0730 382.8515 382.2454 C5H11NO2 L-Valine Valine 16414 MEDIUM 9.06_234.1121m/z 234.1121 9.06 1816.4900 1982.4126 1873.2856 1885.9603 1930.3235 1972.5614 9.06_273.1693m/z 273.1693 9.06 9758.2217 9956.3273 9814.4345 9724.2581 9790.6798 9948.0737 9.06_332.1491m/z 332.1491 9.06 4804.0440 4859.1135 4850.2792 4842.6569 4923.9403 4996.6701 9.06_471.1138m/z 471.1138 9.06 8842.9214 8447.0376 8652.1566 8729.6920 8646.9139 8855.1744 9.06_556.1594m/z 556.1594 9.06 2035.2994 1891.9819 1947.7686 1977.9616 1926.0667 2017.1342 9.06_565.1520m/z 565.1520 9.06 2624.6052 2532.3456 2611.9967 2603.3115 2597.8619 2612.2191 9.07_103.0022m/z 103.0022 9.07 147.4143 168.1217 138.2707 131.4578 151.6136 182.1471 9.07_205.0862m/z 205.0862 9.07 144.5835 190.9087 181.8962 108.9661 164.4938 188.7443 9.07_207.1011m/z 207.1011 9.07 206.0892 255.3145 221.0226 254.0094 235.0421 252.1000 9.07_221.1170m/z 221.1170 9.07 2318.9576 2451.2560 2337.0037 2322.3394 2383.7560 2470.8624 9.07_320.0839m/z 320.0839 9.07 916.9262 1015.8901 976.0160 958.1735 971.6555 984.3079 9.07_397.1493m/z 397.1493 9.07 128664.0810 141112.1497 134928.0084 135253.5394 138491.8141 139111.3408 9.07_423.1360m/z 423.1360 9.07 1565.8685 1615.7166 1652.8611 1611.0050 1724.7154 1673.6838 9.07_465.1359m/z 465.1359 9.07 20290.5200 18872.7810 19518.8880 19455.6171 19496.2851 19829.7357 9.07_481.2422m/z 481.2422 9.07 9473.4512 10434.8237 9890.4647 9901.5355 9949.2705 10005.4298 9.07_487.1428m/z 487.1428 9.07 3691.9242 3491.6030 3488.1426 3466.3534 3340.4817 3533.0476 9.07_496.0657m/z 496.0657 9.07 6637.3445 5925.5876 6274.0812 6282.4527 6241.3475 6311.2871 9.07_527.1084m/z 527.1084 9.07 2164.0463 1824.4420 1974.6820 1906.9301 1894.1329 1898.9103 9.07_689.2456m/z 689.2456 9.07 1053.0255 1194.5542 1095.2083 1120.8617 1135.5680 1121.1340 9.07_741.2440m/z 741.2440 9.07 1864.7284 2255.7555 1937.8399 2001.1798 2099.8219 2155.2506 9.07_763.2345m/z 763.2345 9.07 2105.2509 2361.3636 2224.4718 2213.6949 2381.8622 2306.1112 9.08_149.0594m/z 149.0594 9.08 676.8661 765.8506 658.6272 760.2433 712.3668 740.8665 9.08_153.0910m/z 153.0910 9.08 186.1544 231.2377 214.8554 203.1280 234.8219 209.9294 9.08_178.1331n 177.1269 9.08 484.1031 530.1253 546.0267 530.8635 534.5475 557.2316 9.08_219.1359m/z 219.1359 9.08 368.7106 377.7157 371.1453 305.9238 338.2939 397.6231 9.08_343.0847m/z 343.0847 9.08 52240.0945 58957.9038 54664.7430 54785.3291 57336.5792 57507.7424 9.08_679.2089m/z 679.2089 9.08 5942.4502 6466.7828 6157.3608 6256.6080 6326.1573 6501.7663 9.10_311.1128m/z 311.1128 9.10 1969.4248 1863.2399 1878.1082 1843.8774 1803.7640 1884.0771 9.10_657.2655m/z 657.2655 9.10 2724.9717 2887.0399 2713.8071 2786.0772 2895.3507 2887.5831 9.11_169.0850m/z 169.0850 9.11 131.5850 165.2916 141.2731 111.0567 149.4032 161.8027 9.11_509.2338m/z 509.2338 9.11 5103.6826 5274.0073 5205.3852 5119.5521 5179.1783 5239.0299 9.11_549.2279m/z 549.2279 9.11 2636.4298 2700.2010 2692.6802 2552.9338 2704.5141 2786.4136 9.11_636.2544m/z 636.2544 9.11 1001.2967 1140.3486 1024.3570 1048.4693 1036.5001 1066.6298 9.12_175.0776m/z 175.0776 9.12 43.9314 63.2091 32.2789 49.8671 39.0150 37.2694 9.12_272.5997m/z 272.5997 9.12 82.3372 95.0645 106.5228 104.2878 91.7954 102.1189 9.12_427.2307m/z 427.2307 9.12 861.2033 867.7480 945.2672 884.3236 904.1361 845.6568 9.12_485.9793m/z 485.9793 9.12 2049.6815 1899.5109 1965.9705 1898.8439 1905.9916 2004.5472 9.12_487.9755m/z 487.9755 9.12 2336.7154 2152.6187 2254.2787 2234.7139 2203.6897 2180.2179 9.12_489.9727m/z 489.9727 9.12 2076.7608 1865.9755 1921.3961 1950.6979 1936.0041 2158.9458 9.12_505.2020m/z 505.2020 9.12 4438.5030 4654.6851 4597.0763 4552.5222 4610.2251 4666.8517 9.13_202.9595m/z 202.9595 9.13 499.0042 388.3242 433.8651 441.6722 408.7658 433.5102 9.13_395.1395m/z 395.1395 9.13 15514.6979 15994.6702 15909.9379 15797.3468 16138.1579 16334.3531 9.13_431.0892m/z 431.0892 9.13 884.2582 919.7657 770.0062 886.3880 892.0098 952.0512 9.13_525.1073m/z 525.1073 9.13 1564.6854 1456.3299 1551.6792 1471.1449 1499.9557 1490.6312 9.14_345.1550m/z 345.1550 9.14 186752.5163 202369.9894 194584.2919 197522.3529 204047.2719 203185.8553 9.14_413.1476m/z 413.1476 9.14 19381.3302 18929.8760 19144.1030 19084.4722 19341.2235 19684.3848 9.14_427.1632m/z 427.1632 9.14 19562.0388 20489.5121 19982.3271 19892.9087 20188.9234 20397.7692 9.14_435.1247m/z 435.1247 9.14 2995.3885 2880.9283 3021.7663 3022.2948 2994.4854 3094.3171 9.14_443.0439m/z 443.0439 9.14 379.9191 432.9821 374.2945 373.9586 408.0584 455.5843 9.14_444.0710m/z 444.0710 9.14 3711.6049 3564.0568 3549.2310 3601.2349 3552.9610 3559.7958 9.14_475.1127m/z 475.1127 9.14 2616.1699 2470.2843 2665.4111 2548.1934 2637.6967 2635.3414 9.14_481.1271m/z 481.1271 9.14 2666.9574 2319.6898 2486.1355 2404.5140 2477.0702 2477.3512 9.14_494.0622m/z 494.0622 9.14 1150.6250 1005.6315 1157.8628 1072.8399 1093.2619 1099.3907 9.14_713.2964m/z 713.2964 9.14 6167.2504 7497.4297 6616.7315 6925.8721 7062.3449 7353.4716 9.14_735.2678m/z 735.2678 9.14 949.7696 1202.6087 1078.5862 1111.6403 1101.5279 1206.7982 9.14_743.3092m/z 743.3092 9.14 5595.3067 7939.8132 6477.6762 6653.4929 6987.2247 7070.7204 9.14_744.2276m/z 744.2276 9.14 2190.9201 2727.3662 2266.4654 2401.3653 2495.6641 2597.0345 9.14_765.2884m/z 765.2884 9.14 5335.3282 6629.5691 5943.0735 5966.8718 6249.9735 6478.2662 9.14_775.2675m/z 775.2675 9.14 1866.7865 2240.1524 2091.2080 2113.6120 2169.0157 2246.4257 9.14_843.2589m/z 843.2589 9.14 997.2601 1187.6235 1128.0544 1132.4282 1168.8169 1197.0564 9.14_895.2657m/z 895.2657 9.14 1487.3653 1829.7610 1628.4607 1682.3017 1724.8473 1822.8209 9.14_896.2525m/z 896.2525 9.14 5836.5203 7660.6291 6755.4237 7004.8439 7177.3541 7714.9417 9.15_237.0815m/z 237.0815 9.15 1244.0434 1207.6080 1214.3540 1220.1572 1173.5771 1225.1962 9.15_310.6078m/z 310.6078 9.15 68.8272 79.5516 87.8724 51.8342 80.4106 86.3750 9.15_572.2521m/z 572.2521 9.15 44756.9848 47366.1139 46522.8868 47215.2657 47705.4600 49499.2359 9.15_640.2305m/z 640.2305 9.15 1573.7043 1464.9818 1441.2494 1451.4851 1462.5734 1479.5995 9.15_663.2792m/z 663.2792 9.15 1444.0301 1647.7790 1557.8723 1529.1596 1638.3789 1624.9651 9.15_685.2610m/z 685.2610 9.15 1378.2112 1491.1679 1460.7934 1426.4806 1520.3106 1526.1634 9.15_693.2871m/z 693.2871 9.15 2752.8750 3386.2604 3155.2660 3014.3054 3252.4521 3376.0390 9.15_940.3809m/z 940.3809 9.15 372.4722 764.6097 561.8408 630.0617 654.8103 653.7291 9.16_135.0442m/z 135.0442 9.16 284.4318 281.1872 271.0392 254.7829 261.9794 269.8839 C8H8O2 Phenylacetic acid Phenylacetic acid 30745 MEDIUM 9.16_276.1592m/z 276.1592 9.16 4277.9142 4092.8972 4229.2223 3715.1067 3984.4217 4269.4891 C16H23NO3 Promacyl MEDIUM 9.16_356.1162m/z 356.1162 9.16 66290.2162 73105.9175 68587.1560 69429.2812 70068.5050 72568.6348 C20H25NO2S2 Tiagabine 222170 MEDIUM 9.16_410.1265m/z 410.1265 9.16 8926.1579 9526.1872 9034.3526 9174.7959 9125.1634 9571.7063 9.16_447.2093m/z 447.2093 9.16 4368.8490 4704.5021 4567.1554 4657.9514 4575.7366 4693.0650 9.16_523.6537m/z 523.6537 9.16 64.7355 32.5547 16.7104 24.5671 51.1134 50.4162 9.16_535.2158m/z 535.2158 9.16 7569.2029 8237.0877 7899.6160 8192.9079 8052.0415 8353.1379 9.16_583.1911m/z 583.1911 9.16 2743.5421 2658.8405 2675.4551 2747.7132 2750.9687 2755.8012 9.17_141.0912m/z 141.0912 9.17 492.9411 486.5906 468.7950 494.3346 480.4904 515.5037 C8H14O2 2-Propenyl 3-methylbutanoate MEDIUM 9.17_155.1066m/z 155.1066 9.17 3558.6197 3742.2537 3577.0023 3534.5547 3602.1379 3669.6833 C9H16O2 4-Hydroxynonenal 58968 MEDIUM 9.17_219.0998m/z 219.0998 9.17 741.4311 778.9628 728.8080 729.6066 801.9281 821.6786 9.17_222.0821m/z 222.0821 9.17 522.4736 510.7133 533.1677 502.9328 525.4868 529.5606 9.17_317.1252m/z 317.1252 9.17 6894.3473 7096.8291 7032.7752 6921.6394 7094.5077 7053.7022 9.17_349.1594m/z 349.1594 9.17 1955.3239 1978.0487 1948.6297 1950.6693 2010.4963 2016.6002 9.18_169.0655m/z 169.0655 9.18 365.1727 375.0363 365.4419 341.9800 372.6483 412.9106 C12H10O Methyl beta-naphthyl ketone 52364 MEDIUM 9.18_171.0814m/z 171.0814 9.18 1479.2074 1401.9633 1332.2321 1324.5532 1341.6329 1445.7827 9.18_205.0856m/z 205.0856 9.18 601.3149 645.4479 690.2162 586.1512 561.3523 704.3079 9.18_215.0708m/z 215.0708 9.18 2165.6226 2018.4616 2009.3114 2039.6673 1988.6877 2148.5470 9.18_283.0541m/z 283.0541 9.18 750.2126 589.3251 663.6566 613.9182 641.4616 685.5044 9.18_443.1741m/z 443.1741 9.18 7058.6574 7527.1035 7260.6098 7432.3648 7344.3127 7694.4940 9.19_147.0806m/z 147.0806 9.19 576.6182 627.6684 595.4613 633.4771 568.8451 603.0602 C10H14O2 2-Methoxy-4-propylphenol MEDIUM 9.19_185.1171m/z 185.1171 9.19 2796.0073 2675.1875 2675.4326 2644.8272 2732.1516 2760.3907 9.19_209.0808m/z 209.0808 9.19 816.1826 738.1372 721.6545 752.2024 720.4503 743.3372 9.19_211.0388m/z 211.0388 9.19 904.5542 1005.7624 900.5869 945.3860 972.9905 963.1370 9.19_227.0375m/z 227.0375 9.19 10332.9136 10365.9618 9921.9491 9906.4097 10169.4492 10363.5856 9.19_281.1020m/z 281.1020 9.19 3210.3009 3256.4406 3161.1219 3139.7653 3282.1864 3290.6537 9.19_295.1166m/z 295.1166 9.19 1926.2444 1911.2739 1918.3397 1837.1343 1870.9518 1944.7340 C15H20O6 Deoxynivalenol MEDIUM 9.19_422.1212n 421.0588 9.19 53960.5515 57183.7014 54869.0936 54974.6905 56059.0931 57091.2430 9.19_730.3416m/z 730.3416 9.19 1737.0633 2000.8906 1851.0154 1934.1948 1913.0768 1959.4449 9.20_259.0648m/z 259.0648 9.20 863.3938 781.9199 829.0419 785.1335 830.1510 789.1783 9.21_285.1356m/z 285.1356 9.21 4122.1052 4234.6896 4165.4910 4110.7028 4154.9646 4210.8244 9.22_159.1017m/z 159.1017 9.22 186.3559 158.4011 167.8748 179.1903 172.5750 175.7401 9.22_183.1014m/z 183.1014 9.22 892.7264 845.1161 850.1733 814.3489 832.0081 852.0903 C10H18O4 Sebacic acid Sebacic acid HMDB00792 HIGH 9.22_283.1594m/z 283.1594 9.22 2802.5616 3045.4451 2841.1662 2939.1446 2890.2959 2957.2073 9.22_377.1763m/z 377.1763 9.22 9409.1393 9658.8361 9379.4866 9346.8678 9575.0970 9684.6095 9.22_555.2399m/z 555.2399 9.22 4591.9694 4875.6710 4687.8413 4933.2487 4910.4261 5046.8676 9.22_569.2155m/z 569.2155 9.22 2074.4387 2107.1897 2077.2594 2081.2582 2123.0775 2170.7381 9.22_591.2118m/z 591.2118 9.22 1192.9595 1221.1320 1222.0926 1281.9217 1229.5248 1343.3958 9.23_341.1956m/z 341.1956 9.23 384.7236 398.9285 398.0472 364.0314 330.2191 367.7620 9.23_437.1469m/z 437.1469 9.23 6458.3858 6771.6778 6424.4404 6532.2187 6586.2728 6684.8002 9.23_585.1889m/z 585.1889 9.23 2867.4659 2822.5022 2875.9763 2972.4704 2872.0107 2932.1945 9.23_593.2295m/z 593.2295 9.23 3033.2400 3157.1304 3093.1501 3076.6405 3121.3588 3207.9252 9.23_662.1533m/z 662.1533 9.23 4677.0319 5125.6166 4883.2297 4927.4281 5113.9974 5287.4752 9.24_257.1370m/z 257.1370 9.24 6073.6911 5612.7397 5799.1291 5776.2215 5753.5972 5772.4391 9.24_306.1357m/z 306.1357 9.24 476.8212 606.9732 609.0290 519.8371 590.2876 578.2423 9.24_323.0025m/z 323.0025 9.24 926.7336 944.8061 911.1017 919.5699 931.2924 901.4626 9.24_325.0005m/z 325.0005 9.24 798.9113 889.9861 803.1291 817.4887 880.5537 856.9985 9.24_366.1003m/z 366.1003 9.24 11202.8857 12068.0110 11473.5937 11441.6355 11699.8759 11689.1654 C20H17NO6 Bicuculline CHEBI:3092 MEDIUM 9.24_495.2221m/z 495.2221 9.24 42883.6915 47245.8516 44895.9808 45451.5367 47128.0934 47754.5720 9.24_517.2027m/z 517.2027 9.24 12578.1591 13252.1563 12878.9175 13238.8427 13539.1459 13767.7082 9.24_525.2583m/z 525.2583 9.24 1650.9963 1766.7905 1717.5027 1733.4873 1751.4741 1831.9514 9.24_559.1857m/z 559.1857 9.24 4288.1957 4302.9648 4236.5276 4371.1880 4311.5108 4337.2880 9.24_579.1727m/z 579.1727 9.24 3186.2123 3085.0843 3134.2689 3142.4884 3199.9587 3320.0886 9.24_594.1454m/z 594.1454 9.24 2237.3378 2226.7711 2184.2855 2300.2078 2332.2289 2296.2272 9.24_647.1617m/z 647.1617 9.24 1494.8632 1448.8723 1497.9074 1509.5245 1593.2030 1581.1618 9.25_167.1061m/z 167.1061 9.25 174.4052 193.3008 185.8749 213.6455 196.8493 178.7530 9.25_193.0862m/z 193.0862 9.25 192.9116 194.8368 187.8911 195.1922 183.8597 169.6196 9.25_237.0765m/z 237.0765 9.25 893.0007 854.8195 881.9394 896.0926 898.9337 893.5566 9.25_517.1328m/z 517.1328 9.25 6341.5620 6850.9307 6488.9805 6703.4697 6852.2053 6875.5088 9.25_539.1101m/z 539.1101 9.25 1266.7072 1174.8690 1178.3181 1138.4190 1245.5663 1372.5817 9.25_892.3060m/z 892.3060 9.25 519.0251 1021.5440 644.3425 701.4543 701.6527 907.4117 9.26_145.0292m/z 145.0292 9.26 845.5764 987.2560 916.5594 912.3240 899.7209 896.3288 9.26_159.0443m/z 159.0443 9.26 4063.4005 4487.9381 4232.3807 4085.9989 4084.1394 4135.3984 C10H10O3 Methyl 4-hydroxycinnamate HIGH 9.26_161.0592m/z 161.0592 9.26 269.3296 327.9425 280.5109 276.3675 266.1369 275.8724 C10H12O3 3-Methoxybenzenepropanoic acid 3-Methoxybenzenepropanoic acid HMDB11751 MEDIUM 9.26_173.0561m/z 173.0561 9.26 452.4005 595.7612 513.3364 496.6659 533.9594 507.3631 9.26_187.0389m/z 187.0389 9.26 1652.0225 1749.5181 1664.5848 1650.6415 1607.6749 1639.0443 C11H10O4 Citropten Citropten HMDB32952 HIGH 9.26_199.1319m/z 199.1319 9.26 83.5487 104.1468 82.2115 88.8938 83.7809 91.5957 9.26_201.1121m/z 201.1121 9.26 5297.2721 5422.3077 5264.0384 5169.7947 5381.8233 5400.9602 C10H18O4 Sebacic acid Sebacic acid HMDB00792 MEDIUM 9.26_272.1283m/z 272.1283 9.26 32097.7626 33832.1084 32683.1560 31562.3539 31491.3651 32071.1394 9.26_352.0855m/z 352.0855 9.26 236791.6317 260897.6708 247906.4796 244378.2666 243157.9758 245711.4731 C19H15NO6 Acenocoumarol Acenocoumarol 53766 MEDIUM 9.26_352.2404m/z 352.2404 9.26 4777.3877 5916.3592 4825.0600 4411.8006 4450.6240 5182.6985 9.26_374.0665m/z 374.0665 9.26 1234.9755 1105.8783 1159.8806 1063.6706 1048.9716 1133.9171 9.26_409.1761m/z 409.1761 9.26 1758.5403 1828.7686 1719.9769 1769.6331 1756.9356 1827.2971 9.26_436.0388m/z 436.0388 9.26 871.7441 814.3376 881.1361 824.1977 796.2607 812.9997 9.27_239.0385m/z 239.0385 9.27 1074.5510 1166.7630 1101.2074 1123.7218 1133.6953 1107.3133 9.27_541.2590m/z 541.2590 9.27 5899.3007 5964.2209 6074.7866 6107.0331 6036.9858 6177.5191 9.28_321.1529m/z 321.1529 9.28 3866.9964 4064.0270 3963.7401 3984.0873 3904.0006 4039.2744 9.28_503.1925m/z 503.1925 9.28 20442.0067 22012.4501 21081.1657 21448.8600 21934.7307 22180.5794 9.28_590.1997n 571.1819 9.28 3992.7951 3958.1757 3920.9899 3983.7607 3957.0408 4023.3480 9.28_638.3144m/z 638.3144 9.28 1357.1290 1664.0844 1453.0012 1558.8586 1673.2347 1556.6594 9.29_155.1067m/z 155.1067 9.29 1941.4480 1990.1703 1958.2027 1900.8200 2002.5103 1974.2749 C9H16O2 4-Hydroxynonenal 58968 MEDIUM 9.29_199.0963m/z 199.0963 9.29 2555.4455 2668.0375 2613.6008 2599.2430 2661.7625 2724.9972 9.29_221.0795m/z 221.0795 9.29 2383.3055 2245.8282 2161.6639 2193.3546 2278.3640 2241.5856 C12H16O5 3-Carboxy-4-methyl-5-propyl-2-furan-propanoic acid 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid 41254 MEDIUM 9.29_368.2106n 367.2106 9.29 2201.6115 2248.3493 2178.9829 2273.5558 2199.8985 2225.9541 9.29_387.1686m/z 387.1686 9.29 40811.6041 43196.0953 41792.1542 41842.3060 42394.3840 42876.4074 9.30_139.1117m/z 139.1117 9.30 64.2109 55.2786 39.2644 63.3564 42.4084 53.9649 C9H18O2 Isoamyl butyrate MEDIUM 9.30_283.0491m/z 283.0491 9.30 1077.8271 943.7472 907.9893 835.4034 857.9999 949.6002 9.30_309.1328m/z 309.1328 9.30 2729.8070 2873.1580 2753.9220 2693.2071 2773.7769 2796.6401 9.30_447.2136m/z 447.2136 9.30 5460.6609 5652.4394 5434.8744 5560.1895 5643.1871 5723.4953 9.30_581.2339m/z 581.2339 9.30 2259.4356 2263.4741 2185.9168 2231.6757 2255.4447 2268.5421 9.30_614.2616m/z 614.2616 9.30 3057.2034 3121.8633 2963.2540 3022.0249 3113.1007 3149.5693 9.32_249.1094m/z 249.1094 9.32 294.8599 312.3340 207.8120 244.9319 307.5772 292.6094 9.32_255.0677m/z 255.0677 9.32 1912.1445 1631.8360 1757.0544 1831.3586 1763.2579 1750.4697 C15H12O4 Isoliquiritigenin Isoliquiritigenin HMDB37316 MEDIUM 9.32_297.1425m/z 297.1425 9.32 6921.2595 7224.2656 6780.2692 6743.3152 6564.0774 6744.8203 9.32_669.2410m/z 669.2410 9.32 2900.7537 3046.0584 2977.7316 3032.1914 3082.0842 3102.1922 9.33_229.1430m/z 229.1430 9.33 3509.3855 3326.8999 3389.1832 3364.8519 3230.2980 3403.2549 9.33_239.9019m/z 239.9019 9.33 587.5397 389.1401 490.6513 412.6776 399.3742 402.6143 9.33_596.1532m/z 596.1532 9.33 3027.6594 2998.1563 3045.9325 3110.1471 3034.3400 3114.3251 9.34_220.0968m/z 220.0968 9.34 1147.4406 1231.5616 1174.4942 1173.9003 1233.3782 1235.3016 9.34_250.1109m/z 250.1109 9.34 1125.9083 1198.2854 1151.6536 1181.8315 1181.4206 1189.5726 9.34_591.2107m/z 591.2107 9.34 1625.4975 1676.4935 1640.4691 1686.9099 1700.5119 1705.3276 9.34_591.3149m/z 591.3149 9.34 796.6405 836.2579 743.1251 890.4269 786.1532 833.4588 C32H48O10 Debromoaplysiatoxin MEDIUM 9.35_246.1419m/z 246.1419 9.35 42.2747 59.4547 62.6810 42.1137 51.1981 75.3190 9.35_276.1587m/z 276.1587 9.35 931.8285 878.2348 786.4786 794.3949 823.1496 839.8960 C16H23NO3 Promacyl MEDIUM 9.35_431.0911m/z 431.0911 9.35 753.8883 807.2102 764.4793 742.6546 822.1181 824.3137 9.35_474.1758m/z 474.1758 9.35 15781.4386 16263.0347 15885.2755 16037.0042 16126.4496 16399.7999 9.35_481.2395m/z 481.2395 9.35 5131.4405 5564.8040 5271.7703 5310.3913 5297.8314 5523.4600 9.35_536.1486m/z 536.1486 9.35 1666.3972 1705.1388 1661.0587 1665.0746 1649.9604 1709.0348 9.36_202.9591m/z 202.9591 9.36 294.4014 267.7815 310.6303 295.5354 288.3494 283.5728 9.36_253.0631m/z 253.0631 9.36 967.5375 1028.0091 936.3626 948.3579 872.0740 930.1959 9.36_277.1073m/z 277.1073 9.36 882.7431 968.8034 884.9061 880.9778 923.1598 898.4224 C15H18O5 Coriamyrtin MEDIUM 9.36_403.1894m/z 403.1894 9.36 5798.5515 6209.8958 5797.2993 5956.4624 5866.4987 6019.6230 9.36_452.1912m/z 452.1912 9.36 23259.3536 26222.7035 24354.2232 24706.1435 25094.3873 25309.3891 9.37_163.0755m/z 163.0755 9.37 419.4828 475.6183 386.3703 423.8741 398.6313 460.0127 C10H12O2 3-Phenylbutyric acid 3-Phenylbutyric acid HMDB01955 HIGH 9.37_183.1016m/z 183.1016 9.37 647.1384 674.8799 647.0579 668.1389 654.0105 671.3707 C10H18O4 Sebacic acid Sebacic acid HMDB00792 MEDIUM 9.37_197.1153m/z 197.1153 9.37 352.0571 451.6713 371.0692 415.5345 392.0654 343.6004 9.37_199.1326m/z 199.1326 9.37 704.8404 707.5384 626.8324 675.2110 707.5032 705.4263 9.37_241.1412m/z 241.1412 9.37 1430.4576 1527.2948 1459.7953 1377.8541 1429.9016 1478.5171 9.37_307.0276m/z 307.0276 9.37 2459.5279 2563.8885 2450.7631 2475.6090 2389.0118 2576.6057 9.37_329.1175m/z 329.1175 9.37 5213.4316 5354.2471 5197.9889 5305.7294 5251.5933 5269.4296 9.37_381.1373m/z 381.1373 9.37 1879.1192 1925.6930 1852.1106 1895.7112 1919.5635 1933.7546 9.37_407.1892m/z 407.1892 9.37 4492.4215 4605.8969 4426.6904 4395.1261 4487.6369 4537.5326 9.37_616.2768m/z 616.2768 9.37 11288.4244 12136.9806 11619.7156 11732.1331 11870.1160 12213.1910 9.38_141.0911m/z 141.0911 9.38 340.2817 386.8363 378.6428 379.9689 399.2390 384.9443 C8H14O2 4-Hydroxyoctenal HIGH 9.38_281.1114m/z 281.1114 9.38 2902.1157 3080.9014 2938.3061 2955.7507 3049.0582 3069.2659 9.38_317.1282m/z 317.1282 9.38 3454.8259 3591.0425 3407.7508 3491.1915 3502.6565 3562.3815 9.38_427.1857m/z 427.1857 9.38 17114.0814 18185.1455 17543.6931 17500.6136 17653.9798 18212.8561 9.39_429.1951m/z 429.1951 9.39 51790.0498 55597.6223 53556.7339 53425.4002 55050.2006 55942.7214 9.40_213.1485m/z 213.1485 9.40 238.2293 262.6361 252.0991 228.6397 256.5506 255.1694 9.40_253.1403m/z 253.1403 9.40 1301.5249 1191.4120 1217.1006 1156.1049 1188.5565 1241.2890 9.40_387.2366m/z 387.2366 9.40 299.7543 372.9770 334.5077 321.1638 259.2127 302.0543 9.41_145.0292m/z 145.0292 9.41 310.6708 330.5541 307.5798 335.2730 343.2975 322.1575 9.41_159.0444m/z 159.0444 9.41 1740.0223 1986.5629 1781.9669 1900.7192 1996.4968 1969.9577 C10H10O3 Methyl 4-hydroxycinnamate HIGH 9.41_167.1063m/z 167.1063 9.41 316.7706 324.3989 287.5319 296.4116 285.6917 267.8741 9.41_187.0393m/z 187.0393 9.41 649.0099 752.4213 636.2192 704.9461 700.6810 747.6522 C11H10O4 Citropten Citropten HMDB32952 HIGH 9.41_272.1285m/z 272.1285 9.41 11312.9073 12318.3608 11326.9456 12075.0890 12702.3313 12660.6362 9.41_352.0855m/z 352.0855 9.41 98305.7433 113083.5094 104534.0256 111948.5598 122145.9403 119962.6780 C19H15NO6 Acenocoumarol Acenocoumarol 53766 MEDIUM 9.41_352.2402m/z 352.2402 9.41 1069.0528 1651.9250 1113.4841 1276.6379 1589.7136 1824.2537 9.41_365.1779m/z 365.1779 9.41 2615.1509 2789.3789 2631.3678 2648.4272 2716.8503 2698.9004 9.41_374.0686m/z 374.0686 9.41 472.0493 457.5127 487.6376 458.1568 493.3975 538.3880 9.41_407.1299m/z 407.1299 9.41 847.1271 900.7637 889.6868 845.9498 942.4399 939.1796 9.41_436.0369m/z 436.0369 9.41 674.1764 645.9954 598.8514 728.2604 826.3265 776.5534 9.42_293.0475m/z 293.0475 9.42 735.8990 734.0095 733.0890 729.4851 773.3840 761.1717 9.42_341.1206m/z 341.1206 9.42 12059.4389 12653.0020 12128.0547 12312.0706 12375.2118 12587.6685 9.42_523.2033m/z 523.2033 9.42 7967.2368 8189.4286 7873.8917 7864.3964 7901.8455 8109.6671 9.43_225.0679m/z 225.0679 9.43 7853.6298 8125.8559 8027.6804 8117.6785 8181.8855 8391.1913 C10H16N2O3S Biotin Biotin 15956 MEDIUM 9.43_225.1118m/z 225.1118 9.43 306.9892 296.1564 274.7269 271.4290 279.1309 257.3572 9.43_271.0600m/z 271.0600 9.43 2031.2308 1946.3494 2014.2682 1927.0138 1921.6085 1973.0507 C15H12O5 Butein HIGH 9.43_586.2002m/z 586.2002 9.43 1328.0900 1349.5126 1319.2662 1316.2051 1297.5940 1327.8648 9.44_225.5694m/z 225.5694 9.44 1212.0993 1325.7237 1232.1559 1298.9570 1337.8820 1354.3182 9.44_288.0869m/z 288.0869 9.44 6279.1860 6576.2458 6337.7047 5900.9826 5589.9365 5854.2126 9.44_548.2992m/z 548.2992 9.44 885.1297 966.9016 892.7790 873.0507 907.4880 939.5750 9.44_588.2033m/z 588.2033 9.44 4954.6593 5216.5483 4960.6960 5036.4265 4984.2756 5098.6934 9.45_185.1155m/z 185.1155 9.45 3428.5421 3458.0057 3410.0595 3336.2592 3379.0820 3496.3640 9.45_216.0661m/z 216.0661 9.45 609.1254 654.5083 572.0888 644.6335 540.9360 623.5966 9.45_257.0476m/z 257.0476 9.45 2173.7060 2207.9220 2120.2167 2105.7371 2268.1122 2413.0245 9.45_387.1652m/z 387.1652 9.45 78103.8391 85007.0598 80240.7819 80194.1834 81571.7325 83673.3521 9.45_455.1558m/z 455.1558 9.45 2982.9722 2938.2259 2952.0214 2940.1436 2941.8755 3010.0428 9.45_461.1104m/z 461.1104 9.45 1948.7509 2035.3126 1984.6649 2028.3354 1986.1308 2004.7568 9.45_517.1425m/z 517.1425 9.45 3916.0358 3861.9501 3782.4049 3827.0796 3909.1500 4015.4923 9.46_171.1008m/z 171.1008 9.46 275.4795 216.0411 246.5776 258.1911 230.2027 240.3007 9.46_179.1069m/z 179.1069 9.46 1913.6874 2018.1436 1941.3959 1908.3119 1953.2190 2051.1354 9.46_256.9538m/z 256.9538 9.46 515.3040 343.5017 387.1781 415.6988 395.1938 422.2639 9.46_317.1947m/z 317.1947 9.46 355.7259 370.1755 421.5742 336.3801 381.4098 400.1332 9.46_380.0839m/z 380.0839 9.46 1000.0768 1081.6918 1071.8498 1064.0567 1126.5943 1136.0237 9.46_497.2144m/z 497.2144 9.46 4842.7077 4922.8430 4827.3031 4804.6985 4856.8712 5024.3268 9.46_559.2175m/z 559.2175 9.46 4930.2473 5006.9959 4940.3451 4918.1988 4890.9298 5098.8875 9.46_669.2508m/z 669.2508 9.46 2476.1109 2604.4093 2538.8264 2628.3027 2569.6959 2676.7327 9.47_297.1113m/z 297.1113 9.47 9776.5334 10182.5094 9901.6365 9986.9320 10134.3327 10238.9860 C18H18O4 Enterolactone 562788 MEDIUM 9.47_314.1425m/z 314.1425 9.47 3344.7163 3414.2521 3383.3794 3380.8283 3407.5432 3490.9629 9.47_359.0796m/z 359.0796 9.47 2182.2276 2316.6207 2289.9271 2101.8556 2209.3941 2330.9379 9.47_360.2372m/z 360.2372 9.47 2946.5236 3179.0176 3010.7328 2941.3766 2977.2790 2982.7064 9.47_477.2116m/z 477.2116 9.47 3648.1571 3906.1596 3714.4030 3839.0399 3827.7809 3852.3591 9.47_593.3302m/z 593.3302 9.47 1839.7508 2010.5690 1860.5370 1972.7108 1812.1635 1935.2727 9.48_157.1226m/z 157.1226 9.48 1101.6956 1117.3049 1102.1402 1131.9570 1123.2167 1141.1486 C9H18O2 Isoamyl butyrate MEDIUM 9.48_231.1577m/z 231.1577 9.48 412.5286 438.1151 435.6786 425.0903 466.6462 478.8547 9.48_240.0987n 239.0916 9.48 5697.8123 5688.9168 5447.3368 5416.1406 5472.4568 5686.2981 C12H16O5 3-Carboxy-4-methyl-5-propyl-2-furan-propanoic acid 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid 41254 MEDIUM 9.48_261.0742m/z 261.0742 9.48 2110.9841 2042.1845 2028.3107 1971.7448 1997.6881 2107.2550 9.48_321.2039m/z 321.2039 9.48 1408.1776 1384.8836 1369.4571 1348.9455 1386.5142 1439.3679 9.48_350.0709m/z 350.0709 9.48 501.0844 539.4469 497.2039 509.2999 494.4551 513.6580 9.49_139.1122m/z 139.1122 9.49 733.3635 758.0149 684.1776 701.4833 733.6248 758.8487 C9H16O 2-Nonenal MEDIUM 9.49_201.1125m/z 201.1125 9.49 14650.9028 14440.2386 14288.2444 14267.0630 14412.6353 14732.6156 C10H18O4 Sebacic acid Sebacic acid HMDB00792 HIGH 9.49_223.0952m/z 223.0952 9.49 3472.9921 3320.6876 3333.2369 3189.4300 3292.7679 3469.4094 9.49_252.5711m/z 252.5711 9.49 143.3905 223.9416 235.4879 194.9065 165.7869 201.0177 9.49_255.0637m/z 255.0637 9.49 449.9944 430.1664 432.7403 425.7891 419.0596 471.1000 9.49_259.1519m/z 259.1519 9.49 1264.4214 1286.8226 1347.9253 1280.3133 1235.6090 1292.6634 9.49_273.1687m/z 273.1687 9.49 6339.1787 6543.8202 6157.2791 6306.0691 6249.6596 6501.3380 9.49_285.0658m/z 285.0658 9.49 1328.6324 1020.3500 1133.0016 1102.5115 1022.8762 1120.0470 9.49_293.6012m/z 293.6012 9.49 113.8879 110.5587 97.1158 65.2340 85.2775 79.3833 9.50_366.1003m/z 366.1003 9.50 11286.3632 12681.7833 11946.9199 11778.5131 11843.4321 12195.7056 C20H17NO6 Bicuculline CHEBI:3092 MEDIUM 9.50_431.0952m/z 431.0952 9.50 612.7438 653.9653 637.9664 638.6634 637.1790 633.7668 9.50_525.2521m/z 525.2521 9.50 5559.2312 5735.3959 5587.5600 5569.9285 5630.8828 5775.6207 9.51_165.0909m/z 165.0909 9.51 1280.0698 1319.8878 1250.5712 1234.3694 1289.9132 1329.0235 C6H10N6 Cyromazine 30260 MEDIUM 9.51_292.1444n 291.0942 9.51 3391.9996 3415.9387 3297.5818 3274.6361 3327.1958 3489.0276 9.51_309.1424m/z 309.1424 9.51 2095.3603 2164.5933 2150.3842 2166.8825 2113.5851 2271.3300 9.51_333.2021m/z 333.2021 9.51 641.2683 743.1385 629.6711 654.1547 721.2249 685.2975 9.51_341.1233m/z 341.1233 9.51 15776.3319 16706.9690 16207.8821 16519.4220 16840.3903 16881.1331 9.51_403.1642m/z 403.1642 9.51 18862.1556 19865.2570 19035.4955 19139.8484 19144.4021 19868.2166 9.51_409.1143m/z 409.1143 9.51 3632.3284 3622.4766 3610.6796 3606.2187 3599.0302 3673.8264 9.51_509.2366m/z 509.2366 9.51 7582.3302 8183.0653 7770.1598 7884.8275 8043.6247 8257.6174 9.51_577.2151m/z 577.2151 9.51 1717.7585 1674.2506 1704.4473 1655.9786 1706.3245 1754.3835 9.51_705.2331m/z 705.2331 9.51 1733.5258 2313.0636 2018.4535 2028.9797 2092.3791 2232.6357 9.52_193.0865m/z 193.0865 9.52 208.3003 235.9261 215.5350 227.8752 232.7635 235.9329 C11H14O3 Butylparaben HMDB32575 94-26-8 MEDIUM 9.52_199.0963m/z 199.0963 9.52 262.5553 287.1976 266.6443 276.0629 272.7205 230.0980 9.52_245.5673m/z 245.5673 9.52 3870.0187 4356.7949 4107.3237 4140.2472 4182.3852 4247.9731 9.52_296.1239n 295.1521 9.52 4502.2757 4716.5934 4392.8193 4481.8786 4436.4207 4549.9847 C15H20O6 Deoxynivalenol MEDIUM 9.52_370.1318m/z 370.1318 9.52 1737.4118 1837.7377 1766.5148 1774.1072 1754.7596 1844.2133 9.52_574.2648m/z 574.2648 9.52 4009.8838 4181.6558 4107.3289 3960.9889 4096.8633 4291.5204 9.54_185.0595m/z 185.0595 9.54 289.4134 373.7319 313.9211 296.6067 318.3981 352.8450 9.54_271.1624m/z 271.1624 9.54 2627.6656 2783.7467 2656.9564 2610.0505 2559.2029 2679.9455 9.54_407.1933m/z 407.1933 9.54 4888.5938 5356.4069 5113.9236 5119.2111 5181.0049 5340.3741 9.54_437.1782m/z 437.1782 9.54 2768.4835 2966.8462 2833.0753 2820.4385 2966.3317 2945.3533 9.54_593.2324m/z 593.2324 9.54 2010.5232 2235.9124 2185.7845 2180.5591 2227.7164 2310.8740 9.55_253.1064m/z 253.1064 9.55 1512.5148 1498.2842 1432.4302 1455.1355 1406.7733 1533.4468 9.55_349.1742m/z 349.1742 9.55 3425.7247 3639.9908 3362.2875 3320.1172 3353.2780 3452.8863 9.55_745.3259m/z 745.3259 9.55 663.2953 898.8379 704.5943 692.5653 786.7880 823.6639 9.56_205.1221m/z 205.1221 9.56 552.4525 565.7453 464.6952 547.3733 516.6029 566.5771 C13H18O2 Ibuprofen Ibuprofen 5855 MEDIUM 9.56_249.1112m/z 249.1112 9.56 2199.4974 2257.1904 2098.7106 2157.6608 2064.4116 2309.8068 9.56_383.1529m/z 383.1529 9.56 114189.3134 127398.3729 120261.1427 119509.6062 121750.8976 126903.6027 9.56_422.1289m/z 422.1289 9.56 12883.6710 13904.7447 13095.1652 13233.3876 13343.8530 13833.6592 9.56_513.1185m/z 513.1185 9.56 3942.8578 3644.0970 3732.7652 3710.4156 3637.5781 3870.6459 9.56_530.1631m/z 530.1631 9.56 5971.5364 5907.6128 5952.4348 5822.1486 5781.7057 6028.7845 9.56_592.1354m/z 592.1354 9.56 1290.0493 1252.5825 1266.9652 1226.5255 1171.0319 1233.3675 9.56_868.3116m/z 868.3116 9.56 659.2693 955.6158 825.1597 790.2334 866.4030 939.7514 9.56_937.3093m/z 937.3093 9.56 180.9200 819.0094 537.4445 592.5366 526.6690 695.7316 9.57_195.1006m/z 195.1006 9.57 399.1620 383.3993 405.2031 375.8888 370.3170 402.2314 9.57_209.1155m/z 209.1155 9.57 342.9145 343.9905 349.3855 346.5498 351.5145 376.7678 9.57_239.1274m/z 239.1274 9.57 1535.0760 1494.4905 1473.6382 1417.1570 1472.1751 1539.3012 9.57_283.1179m/z 283.1179 9.57 5796.4731 6021.1402 5824.1519 5708.5452 5743.5842 5917.8802 9.57_299.0949m/z 299.0949 9.57 1513.6064 1539.5308 1526.4905 1430.3258 1515.1178 1568.3390 C17H16O5 Phellopterin MEDIUM 9.57_331.0584m/z 331.0584 9.57 1673.6080 1615.9203 1564.9290 1669.6568 1701.1936 1638.5642 9.57_333.0581m/z 333.0581 9.57 870.5523 857.6907 874.1302 875.3559 822.2998 889.9386 9.57_462.1759m/z 462.1759 9.57 36847.8410 41430.5117 39098.3317 37636.0332 36752.7358 37835.1403 9.57_851.3327m/z 851.3327 9.57 418.9085 703.8357 629.6377 652.0927 665.1808 714.2874 9.57_925.3517m/z 925.3517 9.57 568.2328 1203.8513 755.9063 931.0086 916.2390 921.5143 9.57_947.3324m/z 947.3324 9.57 465.9535 859.0771 566.6844 579.7207 661.3350 677.3888 9.58_445.1999m/z 445.1999 9.58 45610.5702 48937.0635 46902.1428 47414.1704 48289.8128 49358.0219 9.58_513.1894m/z 513.1894 9.58 4132.5566 3929.1476 4007.8773 4082.6001 4057.6728 4233.0878 9.58_541.2587m/z 541.2587 9.58 4223.3987 4392.4357 4267.5193 4361.1803 4295.9506 4445.2005 9.58_908.3620m/z 908.3620 9.58 570.0659 1614.0739 791.9415 1175.8009 1192.7043 1344.7918 9.58_916.3464m/z 916.3464 9.58 424.5344 702.5866 548.3797 596.6461 577.3445 617.1031 9.58_930.3515m/z 930.3515 9.58 340.8083 844.3484 572.2840 679.8014 576.4118 736.0577 9.59_196.9740m/z 196.9740 9.59 344.3619 197.3048 284.1673 234.4014 238.9811 280.6289 9.59_202.9593m/z 202.9593 9.59 853.5487 721.3446 807.1049 797.4397 732.7830 779.9706 9.59_222.1119m/z 222.1119 9.59 188.2980 252.8404 195.8962 171.8292 224.3447 211.4065 C12H17NO3 Bufexamac HIGH 9.59_287.1487m/z 287.1487 9.59 3742.7292 3909.9764 3727.5203 3737.2930 3867.0777 3844.8715 9.59_361.2134m/z 361.2134 9.59 1591.1113 1441.6523 1567.4914 1569.0827 1574.6902 1521.9623 9.59_377.1801m/z 377.1801 9.59 6767.1491 7441.3638 7093.4234 6917.9572 7106.5438 7405.0809 9.59_453.1751m/z 453.1751 9.59 22023.1466 24276.9055 23044.7890 23037.7970 23457.4870 24086.5881 9.59_475.1575m/z 475.1575 9.59 3506.4962 3567.3915 3659.3188 3558.2959 3616.5078 3753.8289 9.60_323.1123m/z 323.1123 9.60 2826.6544 2923.4305 2816.3696 2836.6098 2868.5946 2966.5156 9.61_170.9705m/z 170.9705 9.61 357.6237 252.2409 309.3633 292.0568 248.4915 292.3043 9.62_157.1222m/z 157.1222 9.62 373.5643 346.3479 350.5257 368.2022 360.9652 360.5926 C9H18O2 Isoamyl butyrate MEDIUM 9.62_198.9650m/z 198.9650 9.62 3671.4813 2619.6260 3291.4338 3205.4910 2963.4782 3009.6264 9.62_216.0652m/z 216.0652 9.62 398.1583 425.4003 413.3970 396.2374 381.2239 421.7821 9.62_288.0868m/z 288.0868 9.62 6122.7275 6319.5822 6186.6305 6655.1951 7108.8893 7025.9930 9.62_301.1915m/z 301.1915 9.62 597.9756 593.9941 614.5411 538.9954 591.2693 569.8862 9.62_469.1950m/z 469.1950 9.62 6685.3262 7102.3463 6868.1592 6936.8581 7302.9561 7307.2908 9.62_544.2718m/z 544.2718 9.62 1992.4462 1955.7623 2005.0298 1956.9365 2005.3921 2059.3962 9.63_178.8641m/z 178.8641 9.63 203.3136 86.3746 140.1466 192.0997 144.5944 66.0904 9.63_220.0969m/z 220.0969 9.63 848.4579 878.2567 836.6503 833.0343 857.7612 902.4378 9.63_235.0941m/z 235.0941 9.63 590.4305 640.1593 621.0026 664.0369 609.4805 692.2780 9.63_274.1105m/z 274.1105 9.63 1169.4966 1182.3539 1119.1318 1160.0524 1157.7047 1204.1644 9.63_365.1795m/z 365.1795 9.63 2616.6655 2881.3215 2714.8133 2730.3303 2770.6542 2832.7867 C23H28O5 "6,7-Dihydroxybergamottin" MEDIUM 9.64_197.1156m/z 197.1156 9.64 236.8135 262.9400 214.0684 227.7695 254.7855 246.6131 9.64_256.9531m/z 256.9531 9.64 264.7992 228.1229 264.1144 222.9252 255.2454 247.3171 9.64_259.1497m/z 259.1497 9.64 768.0968 758.7875 735.1467 726.9259 743.6631 740.8055 9.64_273.1694m/z 273.1694 9.64 5398.2369 5645.8112 5421.1076 5469.4171 5493.2510 5574.8994 9.64_302.6105m/z 302.6105 9.64 57.2619 90.5568 67.7523 63.0229 66.1913 90.3402 9.64_479.2269m/z 479.2269 9.64 15807.9270 17273.2119 16492.1791 16496.5593 16532.0188 16970.3249 9.64_547.2216m/z 547.2216 9.64 2134.8234 2181.1242 2104.4470 2097.0512 2112.0124 2292.0678 9.65_134.9873m/z 134.9873 9.65 1637.5442 1130.3850 1347.0060 1273.2695 1214.9098 1262.8700 9.65_167.1065m/z 167.1065 9.65 512.7088 540.7459 505.1979 508.3540 556.9342 552.2540 9.65_211.0963m/z 211.0963 9.65 786.3942 839.0435 797.3246 832.5292 870.0208 864.8482 9.65_312.1411m/z 312.1411 9.65 2584.2540 2658.4186 2567.9213 2517.0811 2518.6705 2590.1974 9.65_317.1146m/z 317.1146 9.65 3799.5646 3911.5344 3810.1136 3826.2454 3876.0999 4031.9126 9.65_449.2037m/z 449.2037 9.65 13391.3720 14744.4816 13770.1395 14102.9384 14268.6914 14400.6873 9.65_477.2308m/z 477.2308 9.65 10003.5448 11143.9736 10438.3267 10513.5805 10657.8552 10966.1592 9.65_499.2087m/z 499.2087 9.65 2283.2253 2417.2302 2268.0263 2257.5718 2360.6062 2355.2772 9.66_187.1326m/z 187.1326 9.66 605.6065 689.6665 687.7978 636.2098 652.6187 731.1834 9.66_227.1268m/z 227.1268 9.66 1855.8169 1717.1270 1737.0959 1699.5230 1722.8964 1758.9796 9.67_185.1164m/z 185.1164 9.67 999.1974 1019.5459 968.4383 970.3267 972.5578 1010.5369 9.67_239.1276m/z 239.1276 9.67 2626.9747 2612.4240 2551.5591 2561.5083 2596.9534 2678.6223 9.67_245.1383m/z 245.1383 9.67 3387.6812 3612.2689 3412.6360 3478.7034 3508.6317 3582.9534 9.67_283.1179m/z 283.1179 9.67 10542.3545 11142.8979 10835.1149 10729.2617 11054.7034 11257.1507 9.67_305.1002m/z 305.1002 9.67 1118.2486 1128.3760 1101.8533 1125.6099 1107.2942 1181.1657 9.67_409.1871m/z 409.1871 9.67 5199.1582 5262.7905 5114.4624 5180.8170 5313.9301 5233.3822 9.68_198.1126m/z 198.1126 9.68 2495.0441 2595.9479 2571.3678 2558.1458 2593.5033 2692.3281 9.68_213.1473m/z 213.1473 9.68 523.3834 564.6204 538.6722 518.8556 492.0684 540.5859 9.69_149.0961m/z 149.0961 9.69 1594.2282 1683.5867 1583.0346 1570.2017 1562.9418 1672.0438 C10H14O 4-tert-Butylphenol 34444 HIGH 9.69_155.1066m/z 155.1066 9.69 535.9750 575.4420 544.0942 551.6602 559.0392 595.6584 C9H16O2 4-Hydroxynonenal 58968 MEDIUM 9.69_229.0529m/z 229.0529 9.69 37943.4495 40079.4831 37782.7333 37572.2873 38422.3852 39426.1254 9.69_364.0852m/z 364.0852 9.69 1926.3695 1970.9305 1903.6226 1826.0267 1836.9563 1864.4135 9.69_436.1599m/z 436.1599 9.69 4721.9208 4988.9960 4730.4158 4623.8401 4791.3889 4851.4829 9.70_251.0394m/z 251.0394 9.70 743.9498 766.9957 759.5731 753.6732 721.0321 770.7765 9.70_291.1324m/z 291.1324 9.70 1813.1541 1871.2913 1844.6430 1736.9539 1806.9587 1871.7689 9.70_350.0694m/z 350.0694 9.70 13040.6171 13340.1001 13137.9606 12953.9770 13010.3817 13309.2878 9.70_360.2371m/z 360.2371 9.70 231.0445 275.6385 246.1766 268.6872 245.4885 242.6196 9.71_159.0444m/z 159.0444 9.71 268.7843 305.9394 271.3869 258.5342 248.9297 286.0183 C10H10O3 Methyl 4-hydroxycinnamate MEDIUM 9.71_179.1066m/z 179.1066 9.71 109.7684 126.7606 118.3957 113.4449 119.7609 140.6978 9.71_187.0408m/z 187.0408 9.71 213.8454 244.0526 149.3791 206.8826 168.4583 172.2724 9.71_216.0658m/z 216.0658 9.71 375.7292 402.0478 379.1598 355.3911 395.1478 350.9345 9.71_415.1259m/z 415.1259 9.71 2176.0525 2412.6137 2359.2291 2440.3124 2312.6209 2351.0926 9.71_538.2395n 537.2319 9.71 10216.0324 10274.0187 10099.8530 10236.3789 9921.2424 10441.4720 9.72_221.9536m/z 221.9536 9.72 741.4302 688.7584 722.8591 681.0685 673.3297 684.4119 9.72_223.9527m/z 223.9527 9.72 579.3847 581.1384 558.2288 539.5879 485.4430 542.7600 9.72_238.0762m/z 238.0762 9.72 29115.9612 32582.7994 30771.6150 32884.2175 31802.7013 32543.1497 C9H12ClN6 Cyanazine 21725-46-2 HIGH 9.72_238.5780m/z 238.5780 9.72 6980.5672 7837.0271 7444.9017 7966.9456 7669.0435 7768.4769 9.72_357.1002m/z 357.1002 9.72 22333.8224 24697.7169 23385.2761 22900.5154 23434.7873 23444.4439 9.72_361.2140m/z 361.2140 9.72 1635.3967 1541.0928 1598.5183 1546.1877 1534.7409 1479.9353 9.72_379.0818m/z 379.0818 9.72 2733.4784 2460.0364 2566.6669 2380.3799 2327.7533 2398.9510 9.72_407.1876m/z 407.1876 9.72 2721.9299 2959.0894 2829.5616 2773.6175 2799.2098 2864.8044 9.72_453.0481m/z 453.0481 9.72 904.6943 1110.7905 962.8007 955.4839 961.3023 1002.8813 9.72_531.2741m/z 531.2741 9.72 637.5720 715.8517 709.3745 741.2430 766.4057 764.9573 9.74_243.1578m/z 243.1578 9.74 183.4274 164.6458 182.8369 213.7722 169.0032 196.2984 9.74_325.0667m/z 325.0667 9.74 8784.6870 7322.6295 8129.4873 7799.3090 7672.9855 7874.7133 C18H15O4P triphenyl phosphate 115-86-6 MEDIUM 9.74_348.0900m/z 348.0900 9.74 5496.5193 5948.2027 5718.9316 5608.7345 5855.7329 5607.8350 9.74_380.0188m/z 380.0188 9.74 3845.4894 3035.2810 3477.6515 3195.9613 3252.2424 3253.1316 9.74_548.3048m/z 548.3048 9.74 2820.2973 3345.5073 3160.6003 3057.3097 3134.7338 3138.4211 9.74_866.2026m/z 866.2026 9.74 2602.6981 2513.3652 2462.5296 2487.0922 2503.2899 2572.9839 9.75_230.1390m/z 230.1390 9.75 523.7516 588.7564 542.9156 560.3831 598.0734 561.5263 9.75_295.1575m/z 295.1575 9.75 4645.1163 4812.0812 4576.1100 4550.3131 4580.2498 4792.9515 9.75_345.0720m/z 345.0720 9.75 1263.2009 964.7927 1162.7237 1049.8099 1124.1329 1128.9905 9.75_561.1737m/z 561.1737 9.75 2790.6357 2521.0586 2629.8871 2708.4567 2638.7260 2621.3717 9.75_601.2204m/z 601.2204 9.75 5547.4329 5501.7611 5433.1984 5558.6562 5480.1743 5687.7762 9.75_605.1733m/z 605.1733 9.75 2982.7330 2746.5134 2744.3518 2765.0365 2636.2566 2840.3162 9.75_617.0571m/z 617.0571 9.75 836.6306 572.1342 714.7942 683.6246 641.2836 707.4155 9.75_659.1978m/z 659.1978 9.75 2698.2580 2804.3203 2770.2915 2859.3608 2779.3795 2856.6232 9.75_921.2852m/z 921.2852 9.75 3521.6327 3576.3365 3494.2598 3567.3031 3661.8581 3666.3538 9.76_147.1172m/z 147.1172 9.76 806.5585 758.8727 768.2888 762.2376 782.8999 774.8999 9.76_191.1072m/z 191.1072 9.76 27677.5680 27149.8394 28121.1095 28079.1899 28774.6772 28375.2252 9.76_202.1194n 201.1126 9.76 7857.9276 7737.9326 7741.7639 7690.7919 7721.6987 7781.6544 C10H18O4 Sebacic acid Sebacic acid HMDB00792 HIGH 9.76_235.0973m/z 235.0973 9.76 46476.3418 49222.5795 48583.3827 49050.1397 50684.9649 50087.9057 C13H16O4 Mono-n-pentyl phthalate 24539-56-8 HIGH 9.76_243.1052m/z 243.1052 9.76 1407.0797 1317.2329 1314.0806 1366.9007 1361.3007 1446.2700 9.76_257.0790m/z 257.0790 9.76 43488.4911 37607.2848 40998.0223 40361.2085 41277.3957 40773.2202 9.76_273.0525m/z 273.0525 9.76 243.6907 250.7714 244.6387 237.6759 207.4010 224.7773 9.76_281.1742m/z 281.1742 9.76 194.3421 177.1518 180.4758 195.8451 191.6292 195.6065 9.76_290.0237m/z 290.0237 9.76 3084.1291 2607.8990 2682.7276 2650.1932 2597.8473 2654.3262 9.76_299.0669m/z 299.0669 9.76 3678.0475 3533.1787 3452.2166 3473.6873 3376.8294 3463.0435 9.76_332.9870m/z 332.9870 9.76 9968.0571 9979.1665 9858.4422 9712.0077 9825.7952 10037.3642 9.76_334.9845m/z 334.9845 9.76 11145.6818 10958.5545 10780.0739 10717.4329 10852.6098 10945.9734 9.76_336.9823m/z 336.9823 9.76 7837.1325 7752.6963 7560.4495 7550.5457 7621.8152 7710.7880 9.76_344.0102n 343.0167 9.76 1503.5009 1184.6145 1338.8594 1237.2548 1281.9997 1279.8118 9.76_359.9638m/z 359.9638 9.76 1891.4437 1807.6823 1790.7199 1788.5944 1722.5696 1768.1469 9.76_361.9590m/z 361.9590 9.76 827.0145 789.9633 804.6863 762.8755 811.6124 837.4080 9.76_367.6206m/z 367.6206 9.76 137.8534 164.3937 172.0452 177.5537 171.6373 138.7037 9.76_368.9628m/z 368.9628 9.76 5069.8891 5237.1974 5194.3372 5138.1879 5194.6568 5175.3167 9.76_370.9601m/z 370.9601 9.76 5499.7572 5779.1175 5533.7944 5679.1592 5823.7576 5709.2903 9.76_372.9581m/z 372.9581 9.76 3784.1629 3980.1840 3909.5470 3848.1359 3982.2742 3977.0285 9.76_374.9563m/z 374.9563 9.76 1296.2169 1365.5923 1270.4341 1299.1463 1299.5667 1307.8806 9.76_376.0289m/z 376.0289 9.76 3708.6182 3333.6521 3467.5681 3420.4690 3333.2582 3495.0403 9.76_383.1526m/z 383.1526 9.76 42548.2375 48025.7626 45198.4162 45671.0721 47208.7705 47196.4729 9.76_389.0635m/z 389.0635 9.76 518.9529 493.7358 491.0803 475.3777 471.5894 465.2209 9.76_437.0536m/z 437.0536 9.76 9501.1965 10351.3814 9931.2682 9959.1108 9913.5341 10258.9381 9.76_466.8529m/z 466.8529 9.76 433.1117 565.4486 489.5185 495.2551 485.3734 518.6628 9.76_468.8499m/z 468.8499 9.76 1061.3119 1476.8403 1219.5087 1249.0109 1381.9248 1315.2794 9.76_470.8477m/z 470.8477 9.76 1330.6970 1797.8434 1497.2158 1553.8910 1599.7943 1615.1978 9.76_471.2018m/z 471.2018 9.76 63633.6232 68614.1914 67205.8725 68327.9873 70475.5151 69563.1024 9.76_472.8458m/z 472.8458 9.76 1001.3051 1387.0551 1132.0950 1191.1237 1266.1682 1266.6629 9.76_490.1415m/z 490.1415 9.76 1240.0784 1217.7980 1159.1124 1176.3641 1186.9685 1162.4523 9.76_493.1819m/z 493.1819 9.76 21335.5889 19550.3650 20823.0932 20790.9724 21191.7873 21003.9987 C28H32O9 Territrem C MEDIUM 9.76_509.1485m/z 509.1485 9.76 22804.4264 21230.2677 22323.1404 22408.1092 22997.0052 22806.9252 9.76_522.1176m/z 522.1176 9.76 2728.0788 2466.8897 2567.6733 2641.0772 2684.9648 2557.3987 9.76_524.1133m/z 524.1133 9.76 26683.7868 24841.6443 25774.5362 25868.1754 26410.5757 25757.7001 9.76_534.1831n 515.1653 9.76 33988.9246 31092.3017 33058.5483 33380.5333 33777.2694 33502.8711 9.76_535.1672m/z 535.1672 9.76 6878.8567 6711.9068 6793.8096 6783.7886 6905.5576 7018.4375 9.76_538.1867n 537.1342 9.76 9814.6037 9104.1976 9653.4069 9676.4463 9691.5013 9714.5177 9.76_541.1645m/z 541.1645 9.76 4438.3619 3851.5675 4196.9341 4149.6266 4128.1980 4107.4121 9.76_550.1498n 531.1319 9.76 10725.1488 9652.1292 10060.2118 10179.4499 10269.9345 10278.6364 9.76_560.0903m/z 560.0903 9.76 1757.5396 1676.1849 1710.1703 1724.9915 1707.7297 1704.8872 9.76_591.0737m/z 591.0737 9.76 3789.9632 3137.9834 3485.6049 3465.7443 3410.2264 3459.3407 9.76_595.0719m/z 595.0719 9.76 2812.3281 2406.2083 2611.6577 2671.9951 2622.6695 2693.9271 9.76_599.3197m/z 599.3197 9.76 3142.9836 3632.4998 3424.5543 3501.4710 3543.3305 3438.3065 9.76_612.0925n 611.1587 9.76 9418.7117 8624.6811 9205.1240 9083.1752 9085.6678 9255.1388 9.76_625.1730m/z 625.1730 9.76 2340.6089 2139.9555 2283.3558 2291.7610 2244.2577 2320.1762 9.76_634.0806n 633.1451 9.76 4415.8820 3794.6342 4107.9012 3994.7442 4037.1539 4116.1964 9.76_641.2338m/z 641.2338 9.76 7124.0908 7417.3084 7125.1410 7156.6601 7068.0456 7359.7910 9.76_657.1922m/z 657.1922 9.76 1845.6051 1768.4378 1712.1932 1828.6929 1815.9326 1873.8710 9.76_663.2065m/z 663.2065 9.76 9364.1394 10414.8553 9529.0448 9582.8388 9187.8915 9836.9298 9.76_668.9792m/z 668.9792 9.76 1075.6069 1235.8692 1206.9106 1157.9161 1231.5733 1254.2242 9.76_670.9769m/z 670.9769 9.76 1271.5238 1369.3094 1335.9175 1384.2195 1312.2089 1314.0906 9.76_694.1415m/z 694.1415 9.76 3211.5719 3328.8589 3199.7182 3295.2200 3134.9806 3268.9190 9.76_706.9526m/z 706.9526 9.76 1253.3058 1755.2623 1428.7934 1425.8778 1486.4196 1608.1082 9.76_73.0306m/z 73.0306 9.76 5395.4764 5054.2016 5432.3203 5372.8604 5519.5054 5474.6459 9.76_731.2619m/z 731.2619 9.76 6374.2046 6462.2684 6427.7764 6606.5363 6550.4470 6716.3999 9.76_745.2509m/z 745.2509 9.76 5191.1349 5981.1222 5512.7602 5629.8984 5819.6829 5864.5089 9.76_751.2629m/z 751.2629 9.76 4130.5322 4176.9741 4131.8445 4194.4571 4219.3187 4185.2523 9.76_753.2470m/z 753.2470 9.76 5501.8679 5031.7732 5115.2192 5209.9518 5260.8016 5322.0620 9.76_767.2341m/z 767.2341 9.76 8064.1855 7280.5796 7720.8401 7653.5651 7669.1886 7764.3035 9.76_773.2491m/z 773.2491 9.76 12478.7740 11980.0662 12341.4046 12519.6718 12445.3299 12686.0508 9.76_780.2069m/z 780.2069 9.76 805.5905 754.7963 760.3260 738.6961 676.9253 692.5332 9.76_782.1990m/z 782.1990 9.76 11896.3441 10712.4527 11550.9902 11781.2957 11838.5695 11931.7418 9.76_789.2228m/z 789.2228 9.76 11350.4341 10812.6034 11134.1869 11315.4568 11497.2529 11625.7481 9.76_793.2067m/z 793.2067 9.76 4317.1913 4363.9469 4414.8020 4516.3298 4480.0258 4598.9957 9.76_796.2380m/z 796.2380 9.76 6247.9418 7341.8039 6549.4636 6886.9739 6999.8413 7281.3302 9.76_798.1715m/z 798.1715 9.76 5314.1146 4848.4155 4996.3138 5123.8833 4984.0974 5260.8431 9.76_802.1937m/z 802.1937 9.76 2225.4272 2186.8393 2168.5867 2072.4223 2128.1492 2163.2253 9.76_806.2335n 805.1858 9.76 10298.2678 9450.2288 9842.9879 9874.7930 9737.9316 9948.6944 9.76_815.1876m/z 815.1876 9.76 3415.9481 3128.1033 3263.7885 3312.0122 3260.0209 3324.1245 9.76_821.1753m/z 821.1753 9.76 2569.1073 2479.9809 2614.1831 2495.2199 2519.2938 2499.2879 9.76_832.2055n 831.1876 9.76 9198.7562 9027.0291 9204.1596 9162.0070 9161.4168 9297.9162 9.76_844.1891n 825.1713 9.76 4927.8519 4776.6395 4806.0459 4825.5273 4721.2215 4872.7206 9.76_846.2637n 827.2458 9.76 4857.9948 4767.5378 4751.9346 4731.1888 4658.0424 4824.5937 9.76_848.1885n 829.1707 9.76 7605.7675 7018.4708 7339.2319 7139.6668 7133.4121 7203.3482 9.76_854.1855n 835.1677 9.76 9305.2414 8373.5433 8850.8222 8804.1673 8517.4250 8736.1906 9.76_857.1324m/z 857.1324 9.76 4080.6330 3670.3154 3838.9846 3804.3733 3802.4926 3756.9247 9.76_899.2974m/z 899.2974 9.76 3328.9578 3443.1182 3444.7626 3454.3422 3358.0566 3476.7353 9.76_910.2373m/z 910.2373 9.76 5105.8134 6374.0992 5622.7311 5841.9856 5813.9433 6131.1449 9.76_915.2668m/z 915.2668 9.76 3786.7013 3845.0766 3671.9239 3856.4039 3690.7782 3940.2804 9.76_937.2592m/z 937.2592 9.76 6668.7029 7435.3070 7126.0220 7206.9353 7229.3912 7349.7885 9.76_943.2489m/z 943.2489 9.76 2594.9549 3000.7607 2842.4260 2899.1822 2994.7396 2972.1524 9.76_952.2226m/z 952.2226 9.76 1901.4267 2060.8499 1819.6977 1997.5577 1912.2850 2035.5536 9.76_959.2403m/z 959.2403 9.76 2076.8215 2300.7177 2276.2941 2282.5933 2383.6001 2417.4126 9.76_967.3359m/z 967.3359 9.76 1269.9955 1445.4994 1359.5655 1344.6683 1311.2896 1416.4760 9.77_176.8251m/z 176.8251 9.77 1148.9963 789.8953 957.0917 878.3564 871.0639 885.3163 9.77_231.0987m/z 231.0987 9.77 2946.9978 2701.2094 2827.2174 2728.0955 2818.1329 2831.9611 9.77_245.1163m/z 245.1163 9.77 1237.0486 1153.4246 1211.2625 1157.2959 1249.8969 1212.5094 C15H20O4 Trichothecolone HIGH 9.77_259.0906m/z 259.0906 9.77 3500.9332 3319.0806 3433.8687 3394.8169 3537.9302 3500.0364 9.77_320.0291n 319.0491 9.77 6227.4157 4608.1437 5491.8284 5193.7782 5226.0254 5210.7349 9.77_401.0469m/z 401.0469 9.77 673.1275 495.1492 587.8488 528.2463 452.1149 566.6406 9.77_495.1645m/z 495.1645 9.77 13737.6268 12871.4664 13478.6046 14055.9363 13949.7107 14340.9302 9.77_597.3031m/z 597.3031 9.77 605.0313 735.7161 629.8062 701.5403 663.8956 696.8038 9.77_862.1596m/z 862.1596 9.77 2451.4371 2221.9480 2216.8987 2223.0770 2217.4232 2221.6238 9.78_221.1171m/z 221.1171 9.78 2155.6381 2206.4723 2152.7715 2202.4932 2185.7284 2248.6367 9.78_353.6052m/z 353.6052 9.78 215.3107 257.7864 226.1978 269.7637 260.7247 248.9274 9.78_361.0851m/z 361.0851 9.78 412.2828 477.2561 422.0476 460.4529 414.6248 484.1460 9.78_361.5883m/z 361.5883 9.78 32.5791 61.6461 27.5665 16.3690 52.6659 48.1790 9.78_390.9451m/z 390.9451 9.78 235.0960 196.8299 234.7792 183.0537 233.3774 168.6164 9.78_392.9427m/z 392.9427 9.78 396.7590 348.0551 353.1602 321.7399 314.8187 327.4774 9.78_394.9406m/z 394.9406 9.78 194.0866 136.1035 151.1750 176.5478 156.8941 172.1547 9.78_419.9734m/z 419.9734 9.78 779.0219 762.5546 781.6242 769.7910 799.6659 718.4467 9.78_457.2164m/z 457.2164 9.78 5560.7195 5678.4138 5568.1261 5681.1718 5745.4119 5639.2509 9.78_597.1835m/z 597.1835 9.78 5155.2457 5024.9392 5100.7116 5234.6707 5237.2769 5220.7632 9.78_605.2478m/z 605.2478 9.78 2260.5635 2321.8937 2310.1430 2278.6196 2334.9185 2497.3186 9.78_717.2779m/z 717.2779 9.78 3320.8585 3283.0933 3319.9278 3264.0236 3271.8233 3414.5688 9.78_737.2602m/z 737.2602 9.78 5708.8005 5882.8822 5777.8976 5740.2789 5910.5585 5885.3211 9.78_759.2624m/z 759.2624 9.78 4459.0444 4350.7634 4456.5903 4396.4501 4262.2944 4468.1301 9.79_177.1271m/z 177.1271 9.79 822.7295 713.8443 808.8594 829.9697 771.5846 784.9978 C12H20O2 "Ethyl 2Z,4E-decadienoic acid" MEDIUM 9.79_255.1562m/z 255.1562 9.79 2352.9069 2219.3474 2273.7709 2210.2148 2149.2010 2165.2708 9.79_267.1226m/z 267.1226 9.79 4345.5527 4836.8366 4493.9106 4514.5563 4619.4598 4663.2372 9.79_347.1702m/z 347.1702 9.79 20163.3406 22428.5314 20987.1817 20946.4617 21311.6193 21481.5929 9.79_393.1721m/z 393.1721 9.79 4910.6526 5092.7837 4999.6941 4996.5700 4980.8612 5133.5441 9.79_501.1870m/z 501.1870 9.79 5471.0630 5052.3697 5223.7593 5289.7043 5004.8189 5292.8269 9.79_527.1924m/z 527.1924 9.79 4455.6603 4082.0601 4359.0984 4358.2400 4326.2753 4397.8058 9.79_547.1849m/z 547.1849 9.79 3679.7457 3502.6297 3531.3104 3541.0180 3601.4210 3625.2810 9.79_556.1381m/z 556.1381 9.79 6053.5621 5379.8040 5685.0689 5524.8288 5589.8244 5624.6988 9.79_583.1861m/z 583.1861 9.79 10711.9995 10339.1749 10593.2030 10553.4082 10335.8305 10573.9658 9.79_588.1809m/z 588.1809 9.79 5702.9241 5504.3775 5724.1975 5605.9440 5649.7132 5677.9811 9.79_703.2868m/z 703.2868 9.79 2053.8764 2076.9374 2038.8147 2054.1524 1929.8106 2035.4901 9.79_970.2867m/z 970.2867 9.79 476.5190 664.3874 667.5589 578.1338 646.5887 644.7892 9.79_990.2590m/z 990.2590 9.79 1578.0908 2033.7605 1732.0302 1706.7969 1984.6529 1986.5947 9.79_996.2558m/z 996.2558 9.79 3851.8107 4419.0984 4048.8512 4084.5768 4192.5574 4431.9430 9.81_224.1395n 223.1305 9.81 359.2822 443.7153 372.9489 388.2812 427.0308 370.2141 9.81_273.1694m/z 273.1694 9.81 3497.5876 3755.2671 3562.2123 3710.4142 3716.9212 3746.5714 9.81_289.1043m/z 289.1043 9.81 4646.9726 3706.8995 4160.8951 4099.4738 3974.4734 4104.6010 9.81_354.9842m/z 354.9842 9.81 2051.9163 1595.7281 1845.4177 1781.3600 1732.0557 1776.7749 9.81_356.9817m/z 356.9817 9.81 2491.0036 1915.3769 2188.1508 2118.5650 2044.2554 2127.6518 9.81_358.9791m/z 358.9791 9.81 1432.7510 1033.4670 1260.3270 1301.1078 1233.5425 1313.0595 9.81_366.0413m/z 366.0413 9.81 3081.5656 2765.6462 2939.2396 2812.4439 2878.0675 2954.1435 9.81_412.0445m/z 412.0445 9.81 653.1826 408.2942 584.9326 483.0852 428.9865 448.6284 9.81_462.1758m/z 462.1758 9.81 16639.6913 18024.3393 17050.6085 18779.5149 20712.9506 20337.9021 9.81_521.2121m/z 521.2121 9.81 4077.5684 4082.3688 4071.5030 4075.4361 4037.9388 4090.1526 9.81_533.2127m/z 533.2127 9.81 2923.4165 2749.6078 2945.5695 3065.6016 3173.1548 3114.0045 9.81_559.2054m/z 559.2054 9.81 2184.7735 2039.8641 2092.5950 2158.1271 2168.3918 2169.5744 9.81_692.3147m/z 692.3147 9.81 2227.9218 2432.3193 2245.1657 2268.1292 2200.5722 2353.0521 9.81_714.2772m/z 714.2772 9.81 910.2020 905.7865 885.6795 859.3211 872.1525 892.4769 9.81_720.2549m/z 720.2549 9.81 1968.7412 2137.9643 2062.8698 2120.2928 2235.3427 2240.3474 9.82_255.0624m/z 255.0624 9.82 1344.0318 1128.7551 1132.3404 1154.3303 1152.6614 1221.6503 9.82_269.0441m/z 269.0441 9.82 1116.3363 982.2117 1069.3763 1082.5773 1011.3491 1040.8440 C15H10O5 Genistein Genistein 28088 MEDIUM 9.82_287.6104m/z 287.6104 9.82 634.9888 799.5325 703.4601 710.8987 734.9771 750.5013 9.82_344.6533m/z 344.6533 9.82 752.5254 732.8964 669.2933 748.3790 714.9926 771.2567 9.82_387.0360m/z 387.0360 9.82 348.7621 172.1994 223.4334 252.4447 170.6301 239.0903 9.82_423.1495m/z 423.1495 9.82 7675.8672 7988.3165 7915.2290 7947.3415 7933.2945 8119.7444 9.82_513.1484m/z 513.1484 9.82 3286.8804 3128.8943 3189.7156 3138.8943 3093.2320 3213.1320 9.82_514.2788m/z 514.2788 9.82 628.2073 834.9381 690.9011 752.7232 691.0242 768.5981 9.83_189.0913m/z 189.0913 9.83 6293.9576 6271.1381 6168.6884 6311.2396 6275.4863 6356.6899 9.83_224.0612m/z 224.0612 9.83 59822.6418 64008.3625 62243.1003 63363.3817 63371.0116 64313.4823 9.83_224.5622m/z 224.5622 9.83 15766.8437 16360.8771 16210.2136 16186.9653 16173.2703 16602.0353 9.83_301.0748m/z 301.0748 9.83 2793.7570 2672.9321 2721.2413 2604.2746 2566.0539 2617.0993 9.83_317.0289m/z 317.0289 9.83 724.4889 638.4400 702.3683 633.6832 663.4415 685.2657 9.83_351.1615m/z 351.1615 9.83 7266.7994 7717.9845 7607.5167 7599.9429 7606.1394 7676.8491 9.83_363.0383m/z 363.0383 9.83 507.5365 393.6056 435.1309 422.5259 355.9925 371.4694 9.83_469.2048m/z 469.2048 9.83 7308.0264 7966.7325 7436.9264 7530.7357 7550.4601 7688.4778 9.83_471.1116m/z 471.1116 9.83 3655.7583 3643.6061 3883.1853 3989.0172 4158.3717 3993.3721 9.83_531.2704m/z 531.2704 9.83 3370.3842 3243.1023 3429.9452 3547.1245 3777.6149 3564.4940 9.83_84.0221m/z 84.0221 9.83 124.3449 123.6110 121.3207 140.4090 121.8084 141.3094 9.84_173.0878m/z 173.0878 9.84 131.0826 149.3957 144.4130 111.2528 116.7004 127.6813 9.84_283.1616m/z 283.1616 9.84 14814.2978 15543.2063 14907.8591 15042.8088 15284.9484 15354.7769 9.84_541.2588m/z 541.2588 9.84 4571.0384 4728.0477 4716.0996 4824.7806 4912.5319 4859.7676 9.84_575.2104m/z 575.2104 9.84 1670.5211 1712.4282 1745.8158 1715.0359 1789.4132 1836.7779 9.84_661.1954m/z 661.1954 9.84 7945.0395 8673.0813 7912.7061 7695.8775 7128.7808 7953.5862 9.84_679.1780m/z 679.1780 9.84 4804.9298 5257.1292 4998.2606 5047.9432 4957.5632 5112.0363 9.84_685.1960m/z 685.1960 9.84 4154.8781 4438.0909 4221.8251 4285.4355 4085.4677 4258.7033 9.85_151.1120m/z 151.1120 9.85 745.1510 839.6817 750.1307 804.2769 818.1427 813.3749 C10H16O Alpha-Pinene-oxide HMDB03667 MEDIUM 9.85_169.1222m/z 169.1222 9.85 1429.2378 1561.4417 1475.6118 1518.2362 1450.4271 1491.0176 C10H18O2 4-Hydroxydecenal MEDIUM 9.85_179.0708m/z 179.0708 9.85 413.4711 354.9809 391.8497 362.9659 321.1221 323.3781 9.85_214.1191n 213.1121 9.85 18792.7399 19779.6858 18899.4907 19054.6794 19228.1686 19486.3786 9.85_228.1299m/z 228.1299 9.85 25.4224 53.8014 26.1819 24.2996 24.6054 28.1780 9.85_311.0026m/z 311.0026 9.85 663.9956 727.3797 675.3968 703.8923 728.2227 677.4417 9.85_312.9996m/z 312.9996 9.85 622.4245 671.4962 649.3532 666.6033 640.6023 624.4510 9.85_314.9957m/z 314.9957 9.85 541.8619 587.4478 604.8406 574.2110 515.4541 593.9875 9.85_327.1439m/z 327.1439 9.85 3463.5882 3496.8359 3465.3678 3427.1386 3504.7112 3486.9757 9.85_563.2356m/z 563.2356 9.85 2698.6081 2692.2970 2763.8344 2777.8857 2811.0832 2832.0890 9.85_577.2219m/z 577.2219 9.85 4654.2480 4788.6760 4814.5879 4822.9260 4874.7584 4878.7295 9.85_593.1944m/z 593.1944 9.85 2391.3339 2276.2271 2401.9678 2429.9939 2417.6083 2460.5829 9.85_599.2063m/z 599.2063 9.85 4732.6542 4916.8061 4923.6291 4972.7717 5208.5347 5098.3013 9.85_608.1573m/z 608.1573 9.85 7394.1115 7305.0223 7308.5528 7357.5746 7126.6988 7430.3691 9.85_649.2190m/z 649.2190 9.85 3492.8044 3351.7479 3409.3208 3449.4700 3517.1417 3463.6113 9.85_681.2035m/z 681.2035 9.85 3987.7140 4109.4303 3948.5614 3929.4048 4016.1792 4139.8961 9.85_985.2622m/z 985.2622 9.85 1841.1420 2185.2061 2159.0828 2159.1406 2042.7466 2169.1647 9.85_993.2758m/z 993.2758 9.85 1797.3242 2290.2300 2085.1935 2133.1928 2229.0718 2343.0946 9.86_103.0033m/z 103.0033 9.86 563.6808 600.3522 604.0998 599.3967 570.9032 603.5090 9.86_114.0314n 113.0239 9.86 20797.4106 22859.8031 21753.0219 21728.9150 22249.3795 22497.9499 9.86_118.0265n 99.0087 9.86 636.0127 670.2520 664.4436 681.5041 681.5603 708.4284 C4H6O4 Methylmalonic acid Methylmalonic acid 30860 MEDIUM 9.86_133.0128m/z 133.0128 9.86 433.8477 430.2655 436.1835 430.6695 455.9798 485.9161 9.86_143.1074m/z 143.1074 9.86 7804.8783 8409.1360 8023.1910 8114.7260 8233.4342 8270.9727 C8H16O2 Caprylic acid Caprylic acid HMDB00482 MEDIUM 9.86_176.0311n 175.0239 9.86 38361.8020 41814.3628 39991.8129 40233.2587 40935.7098 41424.7771 9.86_272.9140m/z 272.9140 9.86 248.9239 276.0197 230.7854 275.5456 253.6717 258.9183 9.86_313.1192m/z 313.1192 9.86 2441.7264 2479.9175 2392.1194 2461.1001 2385.7644 2452.3783 9.86_319.1401m/z 319.1401 9.86 92823.5003 100750.6962 96390.9179 96871.0220 99236.1684 99539.2226 9.86_379.0854m/z 379.0854 9.86 882.0815 807.0152 785.5290 692.2780 729.9878 775.4086 9.86_387.1269m/z 387.1269 9.86 9464.5801 8315.9924 9188.5628 9094.1008 9327.4788 9282.7577 9.86_395.6264m/z 395.6264 9.86 75.3224 75.2262 46.2182 93.9868 84.2191 71.2634 9.86_409.1140m/z 409.1140 9.86 4930.3314 4659.6641 4790.2805 4748.0636 4664.5009 4703.2096 9.86_413.1956m/z 413.1956 9.86 49600.9781 52960.0931 51128.8875 51202.1112 52006.2387 52680.8073 9.86_417.0291m/z 417.0291 9.86 1818.8120 1784.7348 1792.4151 1823.9380 1821.7377 1728.9357 9.86_419.0368m/z 419.0368 9.86 3187.9705 3005.8008 3148.2485 3122.8159 3089.0332 3111.6837 9.86_421.0371m/z 421.0371 9.86 2069.5969 2109.1310 2100.2759 2140.4218 2004.4260 2095.1328 9.86_427.0577m/z 427.0577 9.86 730.5639 619.1833 708.2780 689.1217 679.1017 718.9462 9.86_429.0542m/z 429.0542 9.86 677.6027 501.2539 574.4972 577.9310 574.4277 584.3747 9.86_435.1070m/z 435.1070 9.86 1005.8013 877.1571 886.3104 869.8959 815.8249 870.3146 9.86_443.1750m/z 443.1750 9.86 22023.4133 23785.4798 22904.6991 22978.9866 23279.7440 23807.2449 9.86_450.0709n 449.1068 9.86 9712.9984 9642.8787 9620.3426 9693.9266 9674.1844 9691.1898 9.86_453.0061m/z 453.0061 9.86 2382.1458 2800.1744 2500.0569 2528.1772 2580.2011 2585.8398 9.86_455.0030m/z 455.0030 9.86 2562.1728 2947.4597 2651.2657 2683.2592 2810.7530 2726.6078 9.86_457.0003m/z 457.0003 9.86 1887.4509 2443.6426 2078.8456 2127.5081 2162.9242 2167.2548 9.86_459.1488m/z 459.1488 9.86 2700.9832 2830.5410 2669.2063 2717.5875 2645.7543 2762.6827 9.86_464.0643m/z 464.0643 9.86 5833.7459 5128.5820 5449.1883 5503.0253 5332.3511 5420.5032 9.86_474.1791m/z 474.1791 9.86 2487.8801 2511.1585 2429.8738 2525.4305 2452.4659 2506.5019 9.86_504.0352m/z 504.0352 9.86 1341.6414 1183.4169 1234.9025 1154.0610 1121.6512 1215.9789 9.86_555.2320m/z 555.2320 9.86 2326.4662 2293.0297 2337.8630 2375.1639 2367.3796 2417.9152 9.86_586.1771m/z 586.1771 9.86 1470.7231 1501.9837 1440.9932 1456.7034 1493.8933 1512.5092 9.86_639.2856m/z 639.2856 9.86 13925.6473 20188.3122 16159.9738 16763.7849 17745.8828 17824.5157 9.86_661.2669m/z 661.2669 9.86 15260.9695 17687.2502 16234.6420 16797.2208 17560.1981 17395.3370 9.86_669.2342m/z 669.2342 9.86 5528.6702 5978.6734 5894.1249 5915.3956 5838.3601 6055.4264 9.86_683.2434m/z 683.2434 9.86 2535.0452 2773.4134 2609.2871 2630.0808 2702.1684 2752.5858 9.86_685.2595m/z 685.2595 9.86 5309.5123 5687.1771 5697.8623 5686.3669 5932.1305 5884.4913 9.86_692.1970m/z 692.1970 9.86 4333.8506 4726.1085 4512.3466 4653.3215 4766.3288 4702.1349 9.86_705.2413m/z 705.2413 9.86 3900.1188 4206.3761 3987.8731 4030.2863 4046.5199 4117.2303 9.86_723.2476m/z 723.2476 9.86 6394.7300 6844.9304 6554.0811 6598.7215 6616.1183 6698.7610 9.86_725.2636m/z 725.2636 9.86 9254.1983 12199.6657 10504.1863 10683.3342 10897.8392 11224.2031 9.86_747.2461m/z 747.2461 9.86 21573.0934 27134.5886 23850.8545 24627.2341 25237.0928 25497.5274 9.86_763.3050m/z 763.3050 9.86 4240.2213 4780.4129 4467.0572 4445.2730 4462.3882 4630.2728 9.86_778.1867m/z 778.1867 9.86 4632.9156 5075.6520 4789.2601 4850.5717 4868.9246 5097.1932 9.86_782.3125m/z 782.3125 9.86 1450.8264 1638.4663 1596.2997 1615.7042 1741.4156 1773.4332 9.86_849.2642m/z 849.2642 9.86 7188.7188 7998.6214 7613.9592 7685.8239 7894.7287 7887.0216 9.86_85.0299m/z 85.0299 9.86 782.8873 851.7692 819.9715 800.6798 812.7970 816.2747 C4H8O3 4-Hydroxybutyric acid 4-hydroxy-butyric acid 16724 MEDIUM 9.86_868.2453m/z 868.2453 9.86 3155.8762 3341.6378 3207.7845 3297.8750 3279.2890 3374.9638 9.86_871.2423m/z 871.2423 9.86 7539.1749 7861.5617 7530.5128 7703.1695 7844.5852 7958.4240 9.86_913.2797m/z 913.2797 9.86 2080.5092 2210.7458 2188.0952 2082.7319 2104.2526 2071.4205 9.86_929.2662m/z 929.2662 9.86 3586.4556 3969.6129 3638.8529 3679.4492 3838.9244 3956.6028 9.86_935.2620m/z 935.2620 9.86 1622.5067 1693.5445 1682.7167 1689.5946 1655.8958 1784.7823 9.87_251.0454m/z 251.0454 9.87 1420.0788 1460.3394 1392.8935 1453.8177 1286.5813 1391.1838 9.87_280.5977m/z 280.5977 9.87 66.0507 101.9968 121.0074 77.5625 86.2410 88.5716 9.87_281.1033m/z 281.1033 9.87 2299.1487 2395.8241 2301.2464 2382.6885 2296.7975 2323.3838 9.87_411.2007m/z 411.2007 9.87 40821.4118 44106.9500 42231.6379 41893.2217 42780.2132 43354.4103 9.87_455.1136m/z 455.1136 9.87 800.7600 578.2862 725.8614 743.9108 661.1441 679.7862 9.87_619.1870m/z 619.1870 9.87 5611.0824 5361.0794 5437.1758 5432.7896 5441.4886 5529.5613 9.87_729.2451m/z 729.2451 9.87 4491.8197 4909.6382 4668.3557 4721.7158 4772.5767 5043.4228 9.87_731.3439m/z 731.3439 9.87 3342.7420 4377.8478 3774.9227 3812.0326 3943.5416 4027.9433 9.87_756.2686m/z 756.2686 9.87 3537.4953 4040.5251 3732.5676 3819.5329 3938.8739 3967.8764 9.87_839.2984m/z 839.2984 9.87 5720.3858 6800.2314 6210.1208 6398.9200 6481.1264 6656.1350 9.87_878.2579m/z 878.2579 9.87 2520.1990 2534.4383 2453.9831 2615.8383 2495.0848 2597.7001 9.87_885.3465m/z 885.3465 9.87 2787.9858 3565.9873 3141.7066 3185.2288 3346.7236 3392.1474 9.87_949.3437m/z 949.3437 9.87 2388.9706 3093.3699 2819.8606 2736.3452 2928.5056 3016.6115 9.88_158.1177m/z 158.1177 9.88 6262.9696 6688.5739 6208.9227 6428.2876 6356.7065 6538.4128 9.88_197.0806m/z 197.0806 9.88 434.3312 523.7719 442.4692 470.2498 465.3167 485.5423 C10H14O4 Guaifenesin Guaifenesin MEDIUM 9.88_200.1288m/z 200.1288 9.88 22805.6914 24742.9791 23741.5668 24049.2849 24379.6742 24688.8616 9.88_298.0225m/z 298.0225 9.88 1496.1567 1459.1754 1447.8823 1509.9587 1457.1658 1516.0935 9.88_300.0160m/z 300.0160 9.88 1106.4269 1061.3670 1049.9054 1075.5586 993.8229 1051.0734 9.88_302.0144m/z 302.0144 9.88 764.7575 738.2722 726.2296 776.6881 689.4183 747.9300 9.88_336.1038m/z 336.1038 9.88 909.1966 854.7736 870.7961 797.1531 827.0873 819.3611 9.88_337.9895m/z 337.9895 9.88 1021.9545 1111.3931 1043.0599 1116.4871 1035.4796 1104.9253 9.88_339.9880m/z 339.9880 9.88 331.7172 285.0724 287.0891 241.5864 236.5928 293.5563 9.88_467.0653m/z 467.0653 9.88 974.2914 973.6557 981.9337 983.9499 945.8627 979.5829 9.88_480.1792m/z 480.1792 9.88 5871.9890 5920.1108 5858.6751 5935.1899 5841.6051 5936.0843 9.88_568.1737m/z 568.1737 9.88 7366.5343 7272.3968 7228.7461 7266.5974 7268.3783 7378.4709 9.88_628.2337m/z 628.2337 9.88 2249.6699 2342.7975 2310.5990 2367.5812 2383.0676 2381.1351 9.88_679.3276m/z 679.3276 9.88 1398.4112 1797.4862 1403.7234 1620.2024 1480.4314 1598.7336 9.88_909.2514m/z 909.2514 9.88 1326.7880 1400.2297 1375.7832 1287.9048 1329.9646 1339.4776 9.89_262.1048m/z 262.1048 9.89 433.3521 460.1410 405.2746 391.7943 426.6553 417.8522 9.89_269.1739m/z 269.1739 9.89 669.5526 688.1111 654.6612 700.6122 634.0610 681.3834 9.89_330.0858m/z 330.0858 9.89 832.1089 641.0753 780.7963 785.8803 717.6907 727.4343 9.89_345.0521m/z 345.0521 9.89 441.9174 343.8632 370.0199 366.1001 345.4809 367.0509 9.89_602.2254m/z 602.2254 9.89 4399.3475 4901.2440 4665.4619 4651.1444 4717.6190 4778.7842 9.90_398.1611m/z 398.1611 9.90 8574.8360 8800.6731 8554.2858 8648.3944 8689.2068 8812.0106 9.90_486.1191m/z 486.1191 9.90 2607.1121 2676.6395 2672.5413 2584.8468 2610.1738 2711.2667 9.91_183.1014m/z 183.1014 9.91 1007.7574 1078.2586 947.3628 1020.8699 1015.1685 1091.4238 9.91_193.0882m/z 193.0882 9.91 498.6566 481.8200 368.2123 346.9666 301.6620 361.8478 9.91_209.1163m/z 209.1163 9.91 309.1809 334.1911 311.5531 321.7820 361.8662 315.9909 9.91_234.1108m/z 234.1108 9.91 234.2670 291.2524 269.0876 252.8797 222.4379 257.3068 9.91_313.1966m/z 313.1966 9.91 574.7014 593.0504 573.9450 591.5098 509.5699 586.3441 9.91_364.0839m/z 364.0839 9.91 478.1550 476.0592 490.2032 510.1312 514.5942 530.9327 9.91_459.2179m/z 459.2179 9.91 2181.9547 2284.9325 2283.1006 2207.7817 2173.7807 2215.3127 9.92_167.1065m/z 167.1065 9.92 1588.1432 1740.9998 1587.6378 1625.3824 1615.9409 1675.4339 9.92_245.1379m/z 245.1379 9.92 202.2267 223.2205 207.5743 211.9057 230.9186 217.1911 9.92_411.1257m/z 411.1257 9.92 2170.9378 2158.7227 2312.8339 2244.0338 2144.6261 2265.6979 9.92_614.2991m/z 614.2991 9.92 3429.1788 3288.9230 3444.6309 3478.4140 3520.6295 3544.7078 9.92_765.2510m/z 765.2510 9.92 3486.9805 4844.1706 3958.2231 4180.1599 4685.9061 4660.1850 9.93_131.0342m/z 131.0342 9.93 642.4857 703.2484 683.9826 694.9387 730.4379 717.4532 C5H10O5 D-Xylose Xylose 53455 MEDIUM 9.93_302.1026m/z 302.1026 9.93 716.7306 704.4499 732.8366 687.9645 731.1060 756.9323 9.93_343.1390m/z 343.1390 9.93 34956.6083 37197.8329 35896.5495 36035.6969 36624.1607 36779.8047 9.93_405.1181m/z 405.1181 9.93 212635.8732 234319.3941 224215.8969 225436.1414 229623.8648 230300.3853 9.93_469.0882m/z 469.0882 9.93 3175.6269 3214.1300 3227.0199 3100.6167 3138.8929 3214.3076 9.93_477.2303m/z 477.2303 9.93 11280.8842 12176.9472 11693.6527 11674.5249 11743.7779 11934.7132 9.93_495.0882m/z 495.0882 9.93 6177.0959 5853.6124 6165.0592 6001.5179 6173.3362 6171.5080 9.93_525.0681m/z 525.0681 9.93 1527.4656 1497.3766 1409.5544 1476.9573 1358.8410 1439.9570 9.93_540.9815m/z 540.9815 9.93 2183.8568 3189.9299 2504.7505 2670.3277 2671.1225 2708.9206 9.93_541.0917m/z 541.0917 9.93 4133.2854 3411.2731 3883.8152 3807.8161 3780.7930 3835.5744 9.93_542.9803m/z 542.9803 9.93 2197.5782 3101.7564 2582.9806 2621.7350 2700.0066 2695.4865 9.93_545.0721m/z 545.0721 9.93 3170.2306 3332.4514 3250.2667 3186.8193 3173.4174 3192.3633 9.93_572.0255m/z 572.0255 9.93 1787.5484 1396.6037 1673.5726 1508.0930 1609.3113 1575.0133 9.93_619.0423n 600.0244 9.93 1914.3465 1567.7823 1785.0048 1587.3380 1651.3181 1645.7509 9.93_751.2691m/z 751.2691 9.93 1155.7156 1420.9943 1215.8252 1204.5654 1284.7712 1288.1460 9.93_802.1840m/z 802.1840 9.93 1091.3141 1310.4286 1243.5466 1195.6979 1280.6335 1322.3096 9.93_905.2862m/z 905.2862 9.93 2744.3675 3115.6832 2877.7626 2906.3346 2845.4656 3101.9651 9.93_919.2368m/z 919.2368 9.93 3685.6033 4449.0126 4223.4814 4176.7147 4290.3123 4385.7941 9.93_947.2422m/z 947.2422 9.93 2252.5043 2740.3856 2581.6525 2599.9840 2620.0695 2645.0275 9.93_994.1237m/z 994.1237 9.93 624.1782 783.9182 788.2940 719.4924 759.9358 748.8554 9.94_101.0240m/z 101.0240 9.94 93.5549 113.3190 112.1268 115.2561 123.7385 108.9553 9.94_141.0699m/z 141.0699 9.94 248.7411 281.2501 250.3303 242.1376 259.1346 240.5230 C11H10 1-Methylnaphthalene 50717 MEDIUM 9.94_169.0649m/z 169.0649 9.94 23613.6116 26542.2615 24491.4358 24854.6681 25154.5773 25233.6830 9.94_171.0784m/z 171.0784 9.94 1399.2476 1384.8428 1354.5219 1347.3903 1364.6958 1378.6268 9.94_186.0667n 185.0961 9.94 4724.6851 4889.8059 4783.0930 4756.9152 4856.7374 4892.5435 9.94_193.0343m/z 193.0343 9.94 32039.8326 34716.1434 33648.4719 33799.9613 34571.4765 34768.6225 9.94_229.0857m/z 229.0857 9.94 6244.2845 6587.2781 6403.1116 6473.3220 6618.0052 6681.3208 C14H16O4 Monocyclohexyl phthalate 7517-36-4 HIGH 9.94_264.9936m/z 264.9936 9.94 917.0081 834.1346 826.9654 825.9494 809.6083 767.6484 9.94_347.1701m/z 347.1701 9.94 20542.5841 22321.5085 21394.3409 21275.4857 21898.9577 22003.8560 9.94_427.1026m/z 427.1026 9.94 2431.5728 2358.5595 2387.4982 2300.5285 2452.8264 2329.5242 9.94_463.0761m/z 463.0761 9.94 2597.5061 2270.8900 2439.3295 2366.3072 2404.9202 2309.9462 9.94_473.1051m/z 473.1051 9.94 35961.6825 32179.4324 34251.8637 33268.2285 33127.7207 33961.6007 9.94_489.0718m/z 489.0718 9.94 2005.1398 1916.4635 2018.0255 1962.3023 1913.8273 1967.5426 9.94_493.0942m/z 493.0942 9.94 2116.9447 1981.7617 2059.4196 1974.0321 1956.7637 1997.0543 9.94_503.0084m/z 503.0084 9.94 2013.0364 2046.1185 2054.0576 1979.1111 2119.8335 2054.9665 9.94_505.0281m/z 505.0281 9.94 5603.0118 5395.4027 5468.3335 5468.0517 5353.6097 5465.3215 9.94_508.0221m/z 508.0221 9.94 1017.9781 1115.1296 1057.7516 1055.9615 1116.7543 1128.2599 9.94_513.0385m/z 513.0385 9.94 4103.5524 3763.2678 3986.5033 3802.6508 3987.8201 3969.2681 9.94_515.0354m/z 515.0354 9.94 2062.7851 1701.7345 1891.2858 1904.2903 1844.7444 1832.1865 9.94_521.0874m/z 521.0874 9.94 2880.7489 2614.8320 2837.8781 2713.8844 2713.7126 2684.9245 9.94_536.0714n 535.0757 9.94 10728.0893 9241.4126 10119.1867 9750.3330 9905.5911 9945.5794 9.94_538.9842m/z 538.9842 9.94 1998.7647 2873.9704 2300.4232 2360.9443 2462.7535 2445.2927 9.94_548.0291m/z 548.0291 9.94 1845.8928 1617.2480 1775.8129 1777.5452 1787.7955 1848.7573 9.94_550.0399m/z 550.0399 9.94 5960.0705 5321.8547 5649.2745 5432.5785 5363.4903 5534.7989 9.94_581.0280m/z 581.0280 9.94 1142.6039 828.8923 1007.8398 924.3108 1031.6416 964.1234 9.94_603.0626m/z 603.0626 9.94 3993.2793 3283.0216 3703.3655 3715.6136 3475.6692 3577.2236 9.94_609.0887m/z 609.0887 9.94 1344.9566 1013.2049 1293.5611 1184.6231 1206.1223 1239.8133 9.94_634.0074m/z 634.0074 9.94 524.1217 438.5479 521.1108 542.4239 485.4772 520.9465 9.94_640.0110m/z 640.0110 9.94 706.3227 257.4488 547.2247 487.6235 369.6034 418.8359 9.94_718.3397m/z 718.3397 9.94 1835.5655 2293.0320 2020.4121 2208.1236 2222.0396 2214.4534 9.94_72.9937m/z 72.9937 9.94 201.5121 212.4760 199.8155 210.5475 227.7671 213.5892 9.94_772.3247n 771.2445 9.94 14642.3331 17827.3750 16039.4467 16350.2893 16651.4965 17091.5370 C35H48N8O10S Phalloin MEDIUM 9.94_775.2751m/z 775.2751 9.94 1951.1196 2184.2028 2055.8800 2117.3343 2170.0804 2196.6490 9.94_779.2639m/z 779.2639 9.94 635.7914 773.4020 665.7589 726.5209 796.6408 765.2934 9.94_799.2908m/z 799.2908 9.94 1598.9051 1989.3111 1715.2513 1732.6066 1794.2102 1876.7754 9.94_806.2199m/z 806.2199 9.94 2248.4922 2747.4715 2232.1062 2503.8793 2548.2022 2674.8795 9.94_833.2231m/z 833.2231 9.94 32519.1903 39071.1102 35832.6030 36931.4711 38303.0844 38689.8935 9.94_862.1977m/z 862.1977 9.94 616.3369 855.4320 747.2090 741.5598 823.0816 730.6796 9.94_864.1566m/z 864.1566 9.94 6616.9349 7783.2739 7248.3660 7364.3970 7508.3929 7614.8697 9.94_874.2277n 855.2099 9.94 5665.4427 7430.4637 6472.4256 6854.5918 6985.5500 6992.2996 9.94_878.2930n 859.2752 9.94 4151.9036 4869.7483 4536.7516 4668.2081 4777.7553 4888.1407 9.94_879.2281m/z 879.2281 9.94 6634.2953 7392.3793 7065.2145 7113.7454 7310.5618 7449.0560 9.94_891.2106m/z 891.2106 9.94 5949.5887 6557.0953 6559.6976 6454.1890 6536.4733 6581.4802 9.94_895.1978m/z 895.1978 9.94 8426.9032 9641.3031 9091.0214 9230.8337 9644.6099 9747.2723 9.94_901.2148m/z 901.2148 9.94 7379.7595 8067.0870 7880.7466 7926.3472 8081.7770 8120.0109 9.94_907.2735m/z 907.2735 9.94 3121.7665 3478.6750 3119.4256 3192.3074 3311.7902 3465.6242 9.94_909.1430m/z 909.1430 9.94 725.4963 1047.3698 918.7346 1020.0061 971.5578 908.9618 9.94_923.1970m/z 923.1970 9.94 789.8313 958.9524 909.1732 925.2378 1003.9511 968.1061 9.94_932.1538m/z 932.1538 9.94 2483.6999 3175.2481 2741.3082 2871.1660 3098.7055 3149.2229 9.94_953.2106m/z 953.2106 9.94 1218.2723 1781.0524 1412.8796 1456.8518 1621.7501 1621.8445 9.94_963.2032m/z 963.2032 9.94 4961.8893 5710.4144 5556.7912 5590.1270 5575.6802 5851.2719 9.94_969.2246m/z 969.2246 9.94 3599.8319 4233.4037 3928.2677 3778.2351 4251.2851 4425.4202 9.95_293.1029m/z 293.1029 9.95 2612.8747 2706.2410 2643.9852 2594.3947 2647.8073 2685.5082 C15H18O6 Tutin MEDIUM 9.95_373.1517m/z 373.1517 9.95 3121.3143 3349.8590 3240.1167 3213.4988 3278.4431 3264.7709 9.95_649.0113m/z 649.0113 9.95 420.3167 161.4091 301.6422 246.9867 272.1187 187.6490 9.95_821.2823m/z 821.2823 9.95 2324.5566 2892.9860 2583.3699 2677.2999 2849.2213 2802.4796 9.95_990.1872m/z 990.1872 9.95 186.9625 220.1453 136.1433 175.0738 198.8020 156.8158 9.96_159.1018m/z 159.1018 9.96 488.0347 539.8554 472.3216 517.8177 559.0182 529.7098 9.96_173.1170m/z 173.1170 9.96 325.1614 281.7087 304.5017 306.3767 299.6822 289.1359 9.96_253.1422m/z 253.1422 9.96 4364.6571 4529.1495 4420.8915 4444.5796 4433.6366 4479.8970 9.96_377.1796m/z 377.1796 9.96 9390.5970 10189.0251 9582.3370 9711.3078 9729.4683 9881.7152 9.96_393.1747m/z 393.1747 9.96 7601.2586 8126.4130 7895.9429 7704.1830 7867.6193 7877.4505 9.96_437.1527m/z 437.1527 9.96 3824.1370 3864.4093 3893.8966 4003.6951 4035.4892 4048.8594 9.96_769.2323m/z 769.2323 9.96 2068.3597 2495.7626 2180.6149 2291.2849 2375.7533 2403.6165 9.97_165.0909m/z 165.0909 9.97 528.0092 628.8215 539.0284 558.4477 610.0160 601.8908 C6H10N6 Cyromazine 30260 MEDIUM 9.97_202.9589m/z 202.9589 9.97 740.7846 594.9729 679.9976 668.6605 650.3111 651.7969 9.97_241.0523m/z 241.0523 9.97 553.4038 617.7548 595.5408 510.6040 616.5534 623.1007 9.97_273.1693m/z 273.1693 9.97 6027.8930 6293.1778 6162.6209 6114.1792 6128.3233 6190.0909 9.97_276.1591m/z 276.1591 9.97 1270.5072 1458.1444 1383.7301 1390.9957 1472.1544 1433.8786 C16H23NO3 Promacyl MEDIUM 9.97_291.1339m/z 291.1339 9.97 935.3436 1034.3751 989.4389 981.1157 979.3614 982.7202 9.97_341.1222m/z 341.1222 9.97 9204.8712 9515.3792 9562.2405 9434.7533 9525.2303 9416.4344 9.97_409.1790m/z 409.1790 9.97 5204.7860 5313.8371 5157.4899 5276.5367 5164.6903 5302.1117 9.98_418.0843m/z 418.0843 9.98 909.8856 1035.7893 991.1798 900.2796 932.6816 927.4971 9.98_426.1902m/z 426.1902 9.98 11617.3352 12672.6571 12166.8598 12084.4124 12245.7704 12334.6853 9.98_477.0893m/z 477.0893 9.98 615.1536 724.3523 649.1582 659.2889 733.8551 717.9332 9.99_314.1435m/z 314.1435 9.99 1698.7946 1699.4948 1649.6082 1665.4823 1655.2874 1680.3449 9.99_548.3037m/z 548.3037 9.99 3282.8210 3654.1833 3514.2779 3522.5804 3557.4930 3680.7083