File size: 152,792 Bytes
4dfb914 |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 1557 1558 1559 1560 1561 1562 1563 1564 1565 1566 1567 1568 1569 1570 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 1617 1618 1619 1620 1621 1622 1623 1624 1625 1626 1627 1628 1629 1630 1631 1632 1633 1634 1635 1636 1637 1638 1639 1640 1641 1642 1643 1644 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 1691 1692 1693 1694 1695 1696 1697 1698 1699 1700 1701 1702 1703 1704 1705 1706 1707 1708 1709 1710 1711 1712 1713 1714 1715 1716 1717 1718 1719 1720 1721 1722 1723 1724 1725 1726 1727 1728 1729 1730 1731 1732 1733 1734 1735 1736 1737 1738 1739 1740 1741 1742 1743 1744 1745 1746 1747 1748 1749 1750 1751 1752 1753 1754 1755 1756 1757 1758 1759 1760 1761 1762 1763 1764 1765 1766 1767 1768 1769 1770 1771 1772 1773 1774 1775 1776 1777 1778 1779 1780 1781 1782 1783 1784 1785 1786 1787 1788 1789 1790 1791 1792 1793 1794 1795 1796 1797 1798 1799 1800 1801 1802 1803 1804 1805 1806 1807 1808 1809 1810 1811 1812 1813 1814 1815 1816 1817 1818 1819 1820 1821 1822 1823 1824 1825 1826 1827 1828 1829 1830 1831 1832 1833 1834 1835 1836 1837 1838 1839 1840 1841 1842 1843 1844 1845 1846 1847 1848 1849 1850 1851 1852 1853 1854 1855 1856 1857 1858 1859 1860 1861 1862 1863 1864 1865 1866 1867 1868 1869 1870 1871 1872 1873 1874 1875 1876 1877 1878 1879 1880 1881 1882 1883 1884 1885 1886 1887 1888 1889 1890 1891 1892 1893 1894 1895 1896 1897 1898 1899 1900 1901 1902 1903 1904 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944 1945 1946 1947 1948 1949 1950 1951 1952 1953 1954 1955 1956 1957 1958 1959 1960 1961 1962 1963 1964 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034 2035 2036 2037 2038 2039 2040 2041 2042 2043 2044 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084 2085 2086 2087 2088 2089 2090 2091 2092 2093 2094 2095 2096 2097 2098 2099 2100 2101 2102 2103 2104 2105 2106 2107 2108 2109 2110 2111 2112 2113 2114 2115 2116 2117 2118 2119 2120 2121 2122 2123 2124 2125 2126 2127 2128 2129 2130 2131 2132 2133 2134 2135 2136 2137 2138 2139 2140 2141 2142 2143 2144 2145 2146 2147 2148 2149 2150 2151 2152 2153 2154 2155 2156 2157 2158 2159 2160 2161 2162 2163 2164 2165 2166 2167 2168 2169 2170 2171 2172 2173 2174 2175 2176 2177 2178 2179 2180 2181 2182 2183 2184 2185 2186 2187 2188 2189 2190 2191 2192 2193 2194 2195 2196 2197 2198 2199 2200 2201 2202 2203 2204 2205 2206 2207 2208 2209 2210 2211 2212 2213 2214 2215 2216 2217 2218 2219 2220 2221 2222 2223 2224 2225 2226 2227 2228 2229 2230 2231 2232 2233 2234 2235 2236 2237 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 2306 2307 2308 2309 2310 2311 2312 2313 2314 2315 2316 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2329 2330 2331 2332 2333 2334 2335 2336 2337 2338 2339 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2363 2364 2365 2366 2367 2368 2369 2370 2371 2372 2373 2374 2375 2376 2377 2378 2379 2380 2381 2382 2383 2384 2385 2386 2387 2388 2389 2390 2391 2392 2393 2394 2395 2396 2397 2398 2399 2400 2401 2402 2403 2404 2405 2406 2407 2408 2409 2410 2411 2412 2413 2414 2415 2416 2417 2418 2419 2420 2421 2422 2423 2424 2425 2426 2427 2428 2429 2430 2431 2432 2433 2434 2435 2436 2437 2438 2439 2440 2441 2442 2443 2444 2445 2446 2447 2448 2449 2450 2451 2452 2453 2454 2455 2456 2457 2458 2459 2460 2461 2462 2463 2464 2465 2466 2467 2468 2469 2470 2471 2472 2473 2474 2475 2476 2477 2478 2479 2480 2481 2482 2483 2484 2485 2486 2487 2488 2489 2490 2491 2492 2493 2494 2495 2496 2497 2498 2499 2500 2501 2502 2503 2504 2505 2506 2507 2508 2509 2510 2511 2512 2513 2514 2515 2516 2517 2518 2519 2520 2521 2522 2523 2524 2525 2526 2527 2528 2529 2530 2531 2532 2533 2534 2535 2536 2537 2538 2539 2540 2541 2542 2543 2544 2545 2546 2547 2548 2549 2550 2551 2552 2553 2554 2555 2556 2557 2558 2559 2560 2561 2562 2563 2564 2565 2566 2567 2568 2569 2570 2571 2572 2573 2574 2575 2576 2577 2578 2579 2580 2581 2582 2583 2584 2585 2586 2587 2588 2589 2590 2591 2592 2593 2594 2595 2596 2597 2598 2599 2600 2601 2602 2603 2604 2605 2606 2607 2608 2609 2610 2611 2612 2613 2614 2615 2616 2617 2618 2619 2620 2621 2622 2623 2624 2625 2626 2627 2628 2629 2630 2631 2632 2633 2634 2635 2636 2637 2638 2639 2640 2641 2642 2643 2644 2645 2646 2647 2648 2649 2650 2651 2652 2653 2654 2655 2656 2657 2658 2659 2660 2661 2662 2663 2664 2665 2666 2667 2668 2669 2670 2671 2672 2673 2674 2675 2676 2677 2678 2679 2680 2681 2682 2683 2684 2685 2686 2687 2688 2689 2690 2691 2692 2693 2694 2695 2696 2697 2698 2699 2700 2701 2702 2703 2704 2705 2706 2707 2708 2709 2710 2711 2712 2713 2714 2715 2716 2717 2718 2719 2720 2721 2722 2723 2724 2725 2726 2727 2728 2729 2730 2731 2732 2733 2734 2735 2736 2737 2738 2739 2740 2741 2742 2743 2744 2745 2746 2747 2748 2749 2750 2751 2752 2753 2754 2755 2756 2757 2758 2759 2760 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790 2791 2792 2793 2794 2795 2796 2797 2798 2799 2800 2801 2802 2803 2804 2805 2806 2807 2808 2809 2810 2811 2812 2813 2814 2815 2816 2817 2818 2819 2820 2821 2822 2823 2824 2825 2826 2827 2828 2829 2830 2831 2832 2833 2834 2835 2836 2837 2838 2839 2840 2841 2842 2843 2844 2845 2846 2847 2848 2849 2850 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890 2891 2892 2893 2894 2895 2896 2897 2898 2899 2900 2901 2902 2903 2904 2905 2906 2907 2908 2909 2910 2911 2912 2913 2914 2915 2916 2917 2918 2919 2920 2921 2922 2923 2924 2925 2926 2927 2928 2929 2930 2931 2932 2933 2934 2935 2936 2937 2938 2939 2940 2941 2942 2943 2944 2945 2946 2947 2948 2949 2950 2951 2952 2953 2954 2955 2956 2957 2958 2959 2960 2961 2962 2963 2964 2965 2966 2967 2968 2969 2970 2971 2972 2973 2974 2975 2976 2977 2978 2979 2980 2981 2982 2983 2984 2985 2986 2987 2988 2989 2990 2991 2992 2993 2994 2995 2996 2997 2998 2999 3000 3001 3002 3003 3004 3005 3006 3007 3008 3009 3010 3011 3012 3013 3014 3015 3016 3017 3018 3019 3020 3021 3022 3023 3024 3025 3026 3027 3028 3029 3030 3031 3032 3033 3034 3035 3036 3037 3038 3039 3040 3041 3042 3043 3044 3045 3046 3047 3048 3049 3050 3051 3052 3053 3054 3055 3056 3057 3058 3059 3060 3061 3062 3063 3064 3065 3066 3067 3068 3069 3070 3071 3072 3073 3074 3075 3076 3077 3078 3079 3080 3081 3082 3083 3084 3085 3086 3087 3088 3089 3090 3091 3092 3093 3094 3095 3096 3097 3098 3099 3100 3101 3102 3103 3104 3105 3106 3107 3108 3109 3110 3111 3112 3113 3114 3115 3116 3117 3118 3119 3120 3121 3122 3123 3124 3125 3126 3127 3128 3129 3130 3131 3132 3133 3134 3135 3136 3137 3138 3139 3140 3141 3142 3143 3144 3145 3146 3147 3148 3149 3150 3151 3152 3153 3154 3155 3156 3157 3158 3159 3160 3161 3162 3163 3164 3165 3166 3167 3168 3169 3170 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210 3211 3212 3213 3214 3215 3216 3217 3218 3219 3220 3221 3222 3223 3224 3225 3226 3227 3228 3229 3230 3231 3232 3233 3234 3235 3236 3237 3238 3239 3240 3241 3242 3243 3244 3245 3246 3247 3248 3249 3250 3251 3252 3253 3254 3255 3256 3257 3258 3259 3260 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300 3301 3302 3303 3304 3305 3306 3307 3308 3309 3310 3311 3312 3313 3314 3315 3316 3317 3318 3319 3320 3321 3322 3323 3324 3325 3326 3327 3328 3329 3330 3331 3332 3333 3334 3335 3336 3337 3338 3339 3340 3341 3342 3343 3344 3345 3346 3347 3348 3349 3350 3351 3352 3353 3354 3355 3356 3357 3358 3359 3360 3361 3362 3363 3364 3365 3366 3367 3368 3369 3370 3371 3372 3373 3374 3375 3376 3377 3378 3379 3380 3381 3382 3383 3384 3385 3386 3387 3388 3389 3390 3391 3392 3393 3394 3395 3396 3397 3398 3399 3400 3401 3402 3403 3404 3405 3406 3407 3408 3409 3410 3411 3412 3413 3414 3415 3416 3417 3418 3419 3420 3421 3422 3423 3424 3425 3426 3427 3428 3429 3430 3431 3432 3433 3434 3435 3436 3437 3438 3439 3440 3441 3442 3443 3444 3445 3446 3447 3448 3449 3450 3451 3452 3453 3454 3455 3456 3457 3458 3459 3460 3461 3462 3463 3464 3465 3466 3467 3468 3469 3470 3471 3472 3473 3474 3475 3476 3477 3478 3479 3480 3481 3482 3483 3484 3485 3486 3487 3488 3489 3490 3491 3492 3493 3494 3495 3496 3497 3498 3499 3500 3501 3502 3503 3504 3505 3506 3507 3508 3509 3510 3511 3512 3513 3514 3515 3516 3517 3518 3519 3520 3521 3522 3523 3524 3525 3526 3527 3528 3529 3530 3531 3532 3533 3534 3535 3536 3537 3538 3539 3540 3541 3542 3543 3544 3545 3546 3547 3548 3549 3550 3551 3552 3553 3554 3555 3556 3557 3558 3559 3560 3561 3562 3563 3564 3565 3566 3567 3568 3569 3570 3571 3572 3573 3574 3575 3576 3577 3578 3579 3580 3581 3582 3583 3584 3585 3586 3587 3588 3589 3590 3591 3592 3593 3594 3595 3596 3597 3598 3599 3600 3601 3602 3603 3604 3605 3606 3607 3608 3609 3610 3611 3612 3613 3614 3615 3616 3617 3618 3619 3620 3621 3622 3623 3624 3625 3626 3627 3628 3629 3630 3631 3632 3633 3634 3635 3636 3637 3638 3639 3640 3641 3642 3643 3644 3645 3646 3647 3648 3649 3650 3651 3652 3653 3654 3655 3656 3657 3658 3659 3660 3661 3662 3663 3664 3665 3666 3667 3668 3669 3670 3671 3672 3673 3674 3675 3676 3677 3678 3679 3680 3681 3682 3683 3684 3685 3686 3687 3688 3689 3690 3691 3692 3693 3694 3695 3696 3697 3698 3699 3700 3701 3702 3703 3704 3705 3706 3707 3708 3709 3710 3711 3712 3713 3714 3715 3716 3717 3718 3719 3720 3721 3722 3723 3724 3725 3726 3727 3728 3729 3730 3731 3732 3733 3734 3735 3736 3737 3738 3739 3740 3741 3742 3743 3744 3745 3746 3747 3748 3749 3750 3751 3752 3753 3754 3755 3756 3757 3758 3759 3760 3761 3762 3763 3764 3765 3766 3767 3768 3769 3770 3771 3772 3773 3774 3775 3776 3777 3778 3779 3780 3781 3782 3783 3784 3785 3786 3787 3788 3789 3790 3791 3792 3793 3794 3795 3796 3797 3798 3799 3800 3801 3802 3803 3804 3805 3806 3807 3808 3809 3810 3811 3812 3813 3814 3815 3816 3817 3818 3819 3820 3821 3822 3823 3824 3825 3826 3827 3828 3829 3830 3831 3832 3833 3834 3835 3836 3837 3838 3839 3840 3841 3842 3843 3844 3845 3846 3847 3848 3849 3850 3851 3852 3853 3854 3855 3856 3857 3858 3859 3860 3861 3862 3863 3864 3865 3866 3867 3868 3869 3870 3871 3872 3873 3874 3875 3876 3877 3878 3879 3880 3881 3882 3883 3884 3885 3886 3887 3888 3889 3890 3891 3892 3893 3894 3895 3896 3897 3898 3899 3900 3901 3902 3903 3904 3905 3906 3907 3908 3909 3910 3911 3912 3913 3914 3915 3916 3917 3918 3919 3920 3921 3922 3923 3924 3925 3926 3927 3928 3929 3930 3931 3932 3933 3934 3935 3936 3937 3938 3939 3940 3941 3942 3943 3944 3945 3946 3947 3948 3949 3950 3951 3952 3953 3954 3955 3956 3957 3958 3959 3960 3961 3962 3963 3964 3965 3966 3967 3968 3969 3970 3971 3972 3973 3974 3975 3976 3977 3978 3979 3980 3981 3982 3983 3984 3985 3986 3987 3988 3989 3990 3991 3992 3993 3994 3995 3996 3997 3998 3999 4000 4001 4002 4003 4004 4005 4006 4007 4008 4009 4010 4011 4012 4013 4014 4015 4016 4017 4018 4019 4020 4021 4022 4023 4024 4025 4026 4027 4028 4029 4030 4031 4032 4033 4034 4035 4036 4037 4038 4039 4040 4041 4042 4043 4044 4045 4046 4047 4048 4049 4050 4051 4052 4053 4054 4055 4056 4057 4058 4059 4060 4061 4062 4063 4064 4065 4066 4067 4068 4069 4070 4071 4072 4073 4074 4075 4076 4077 4078 4079 4080 4081 4082 4083 4084 4085 4086 4087 4088 4089 4090 4091 4092 4093 4094 4095 4096 4097 4098 4099 4100 4101 4102 4103 4104 4105 4106 4107 4108 4109 4110 4111 4112 4113 4114 4115 4116 4117 4118 4119 4120 4121 4122 4123 4124 4125 4126 4127 4128 4129 4130 4131 4132 4133 4134 4135 4136 4137 4138 4139 4140 4141 4142 4143 4144 4145 4146 4147 4148 4149 4150 4151 4152 4153 4154 4155 4156 4157 4158 4159 4160 4161 4162 4163 4164 4165 4166 4167 4168 4169 4170 4171 4172 4173 4174 4175 4176 4177 4178 4179 4180 4181 4182 4183 4184 4185 4186 4187 4188 4189 4190 4191 4192 4193 4194 4195 4196 4197 4198 4199 4200 4201 4202 4203 4204 4205 4206 4207 4208 4209 4210 4211 4212 4213 4214 4215 4216 4217 4218 4219 4220 4221 4222 4223 4224 4225 4226 4227 4228 4229 4230 4231 4232 4233 4234 4235 4236 4237 4238 4239 4240 4241 4242 4243 4244 4245 4246 4247 4248 4249 4250 4251 4252 4253 4254 4255 4256 4257 4258 4259 4260 4261 4262 4263 4264 4265 4266 4267 4268 4269 4270 4271 4272 4273 4274 4275 4276 4277 4278 4279 4280 4281 4282 4283 4284 4285 4286 4287 4288 4289 4290 4291 4292 4293 4294 4295 4296 4297 4298 4299 4300 4301 4302 4303 4304 4305 4306 4307 4308 4309 4310 4311 4312 4313 4314 4315 4316 4317 4318 4319 4320 4321 4322 4323 4324 4325 4326 4327 4328 4329 4330 4331 4332 4333 4334 4335 4336 4337 4338 4339 4340 4341 4342 4343 4344 4345 4346 4347 4348 4349 4350 4351 4352 4353 4354 4355 4356 4357 4358 4359 4360 4361 4362 4363 4364 4365 4366 4367 4368 4369 4370 4371 4372 4373 4374 4375 4376 4377 4378 4379 4380 4381 4382 4383 4384 4385 4386 4387 4388 4389 4390 4391 4392 4393 4394 4395 4396 4397 4398 4399 4400 4401 4402 4403 4404 4405 4406 4407 4408 4409 4410 4411 4412 4413 4414 4415 4416 4417 4418 4419 4420 4421 4422 4423 4424 4425 4426 4427 4428 4429 4430 4431 4432 4433 4434 4435 4436 4437 4438 4439 4440 4441 4442 4443 4444 4445 4446 4447 4448 4449 4450 4451 4452 4453 4454 4455 4456 4457 4458 4459 4460 4461 4462 4463 4464 4465 4466 4467 4468 4469 4470 4471 4472 4473 4474 4475 4476 4477 4478 4479 4480 4481 4482 4483 4484 4485 4486 4487 4488 4489 4490 4491 4492 4493 4494 4495 4496 4497 4498 4499 4500 4501 4502 4503 4504 4505 4506 4507 4508 4509 4510 4511 4512 4513 4514 4515 4516 4517 4518 4519 4520 4521 4522 4523 4524 4525 4526 4527 4528 4529 4530 4531 4532 4533 4534 4535 4536 4537 4538 4539 4540 4541 4542 4543 4544 4545 4546 4547 4548 4549 4550 4551 4552 4553 4554 4555 4556 4557 4558 4559 4560 4561 4562 4563 4564 4565 4566 4567 4568 4569 4570 4571 4572 4573 4574 4575 4576 4577 4578 4579 4580 4581 4582 4583 4584 4585 4586 4587 4588 4589 4590 4591 4592 4593 4594 4595 4596 4597 4598 4599 4600 4601 4602 4603 4604 4605 4606 4607 4608 4609 4610 4611 4612 4613 4614 4615 4616 4617 4618 4619 4620 4621 4622 4623 4624 4625 4626 4627 4628 4629 4630 4631 4632 4633 4634 4635 4636 4637 4638 4639 4640 4641 4642 4643 4644 4645 4646 4647 4648 4649 4650 4651 4652 4653 4654 4655 4656 4657 4658 4659 4660 4661 4662 4663 4664 4665 4666 4667 4668 4669 4670 4671 4672 4673 4674 4675 4676 4677 4678 4679 4680 4681 4682 4683 4684 4685 4686 4687 4688 4689 4690 4691 4692 4693 4694 4695 4696 4697 4698 4699 4700 4701 4702 4703 4704 4705 4706 4707 4708 4709 4710 4711 4712 4713 4714 4715 4716 4717 4718 4719 4720 4721 4722 4723 4724 4725 4726 4727 4728 4729 4730 4731 4732 4733 4734 4735 4736 4737 4738 4739 4740 4741 4742 4743 4744 4745 4746 4747 4748 4749 4750 4751 4752 4753 4754 4755 4756 4757 4758 4759 4760 4761 4762 4763 4764 4765 4766 4767 4768 4769 4770 4771 4772 4773 4774 4775 4776 4777 4778 4779 4780 4781 4782 4783 4784 4785 4786 4787 4788 4789 4790 4791 4792 4793 4794 4795 4796 4797 4798 4799 4800 4801 4802 4803 4804 4805 4806 4807 4808 4809 4810 4811 4812 4813 4814 4815 4816 4817 4818 4819 4820 4821 4822 4823 4824 4825 4826 4827 4828 4829 4830 4831 4832 4833 4834 4835 4836 4837 4838 4839 4840 4841 4842 4843 4844 4845 4846 4847 4848 4849 4850 4851 4852 4853 4854 4855 4856 4857 4858 4859 4860 4861 4862 4863 4864 4865 4866 4867 4868 4869 4870 4871 4872 4873 4874 4875 4876 4877 4878 4879 4880 4881 4882 4883 4884 4885 4886 4887 4888 4889 4890 4891 4892 4893 4894 4895 4896 4897 4898 4899 4900 4901 4902 4903 4904 4905 4906 4907 4908 4909 4910 4911 4912 4913 4914 4915 4916 4917 4918 4919 4920 4921 4922 4923 4924 4925 4926 4927 4928 4929 4930 4931 4932 4933 4934 4935 4936 4937 4938 4939 4940 4941 4942 4943 4944 4945 4946 4947 4948 4949 4950 4951 4952 4953 4954 4955 4956 4957 4958 4959 4960 4961 4962 4963 4964 4965 4966 4967 4968 4969 4970 4971 4972 4973 4974 4975 4976 4977 4978 4979 4980 4981 4982 4983 4984 4985 4986 4987 4988 4989 4990 4991 4992 4993 4994 4995 4996 4997 4998 4999 5000 5001 5002 5003 5004 5005 5006 5007 5008 5009 5010 5011 5012 5013 5014 5015 5016 5017 5018 5019 5020 5021 5022 5023 5024 5025 5026 5027 5028 5029 5030 5031 5032 5033 5034 5035 5036 5037 5038 5039 5040 5041 5042 5043 5044 5045 5046 5047 5048 5049 5050 5051 5052 5053 5054 5055 5056 5057 5058 5059 5060 5061 5062 5063 5064 5065 5066 5067 5068 5069 5070 5071 5072 5073 5074 5075 5076 5077 5078 5079 5080 5081 5082 5083 5084 5085 5086 5087 5088 5089 5090 5091 5092 5093 5094 5095 5096 5097 5098 5099 5100 5101 5102 5103 5104 5105 5106 5107 5108 5109 5110 5111 5112 5113 5114 5115 5116 5117 5118 5119 5120 5121 5122 5123 5124 5125 5126 5127 5128 5129 5130 5131 5132 5133 5134 5135 5136 5137 5138 5139 5140 5141 5142 5143 5144 5145 5146 5147 5148 5149 5150 5151 5152 5153 5154 5155 5156 5157 5158 5159 5160 5161 5162 5163 5164 5165 5166 5167 5168 5169 5170 5171 5172 5173 5174 5175 5176 5177 5178 5179 5180 5181 5182 5183 5184 5185 5186 5187 5188 5189 5190 5191 5192 5193 5194 5195 5196 5197 5198 5199 5200 5201 5202 5203 5204 5205 5206 5207 5208 5209 5210 5211 5212 5213 5214 5215 5216 5217 5218 5219 5220 5221 5222 5223 5224 5225 5226 5227 5228 5229 5230 5231 5232 5233 5234 5235 5236 5237 5238 5239 5240 5241 5242 5243 5244 5245 5246 5247 5248 5249 5250 5251 5252 5253 5254 5255 5256 5257 5258 5259 5260 5261 5262 5263 5264 5265 5266 5267 5268 5269 5270 5271 5272 5273 5274 5275 5276 5277 5278 5279 5280 5281 5282 5283 5284 5285 5286 5287 5288 5289 5290 5291 5292 5293 5294 5295 5296 5297 5298 5299 5300 5301 5302 5303 5304 5305 5306 5307 5308 5309 5310 5311 5312 5313 5314 5315 5316 5317 5318 5319 5320 5321 5322 5323 5324 5325 5326 5327 5328 5329 5330 5331 5332 5333 5334 5335 5336 5337 5338 5339 5340 5341 5342 5343 5344 5345 5346 5347 5348 5349 5350 5351 5352 5353 5354 5355 5356 5357 5358 5359 5360 5361 5362 5363 5364 5365 5366 5367 5368 5369 5370 5371 5372 5373 5374 5375 5376 5377 5378 5379 5380 5381 5382 5383 5384 5385 5386 5387 5388 5389 5390 5391 5392 5393 5394 5395 5396 5397 5398 5399 5400 5401 5402 5403 5404 5405 5406 5407 5408 5409 5410 5411 5412 5413 5414 5415 5416 5417 5418 5419 5420 5421 5422 5423 5424 5425 5426 5427 5428 5429 5430 5431 5432 5433 5434 5435 5436 5437 5438 5439 5440 5441 5442 5443 5444 5445 5446 5447 5448 5449 5450 5451 5452 5453 5454 5455 5456 5457 5458 5459 5460 5461 5462 5463 5464 5465 5466 5467 5468 5469 5470 5471 5472 5473 5474 5475 5476 5477 5478 5479 5480 5481 5482 5483 5484 5485 5486 5487 5488 5489 5490 5491 5492 5493 5494 5495 5496 5497 5498 5499 5500 5501 5502 5503 5504 5505 5506 5507 5508 5509 5510 5511 5512 5513 5514 5515 5516 5517 5518 5519 5520 5521 5522 5523 5524 5525 5526 5527 5528 5529 5530 5531 5532 5533 5534 5535 5536 5537 5538 5539 5540 5541 5542 5543 5544 5545 5546 5547 5548 5549 5550 5551 5552 5553 5554 5555 5556 5557 5558 5559 5560 5561 5562 5563 5564 5565 5566 5567 5568 5569 5570 5571 5572 5573 5574 5575 5576 5577 5578 5579 5580 5581 5582 5583 5584 5585 5586 5587 5588 5589 5590 5591 5592 5593 5594 5595 5596 5597 5598 5599 5600 5601 5602 5603 5604 5605 5606 5607 5608 5609 5610 5611 5612 5613 5614 5615 5616 5617 5618 5619 5620 5621 5622 5623 5624 5625 5626 5627 5628 5629 5630 5631 5632 5633 5634 5635 5636 5637 5638 5639 5640 5641 5642 5643 5644 5645 5646 5647 5648 5649 5650 5651 5652 5653 5654 5655 5656 5657 5658 5659 5660 5661 5662 5663 5664 5665 5666 5667 5668 5669 5670 5671 5672 5673 5674 5675 5676 5677 5678 5679 5680 5681 5682 5683 5684 5685 5686 5687 5688 5689 5690 5691 5692 5693 5694 5695 5696 5697 5698 5699 5700 5701 5702 5703 5704 5705 5706 5707 5708 5709 5710 5711 5712 5713 5714 5715 5716 5717 5718 5719 5720 5721 5722 5723 5724 5725 5726 5727 5728 5729 5730 5731 5732 5733 5734 5735 5736 5737 5738 5739 5740 5741 5742 5743 5744 5745 5746 5747 5748 5749 5750 5751 5752 5753 5754 5755 5756 5757 5758 5759 5760 5761 5762 5763 5764 5765 5766 5767 5768 5769 5770 5771 5772 5773 5774 5775 5776 5777 5778 5779 5780 5781 5782 5783 5784 5785 5786 5787 5788 5789 5790 5791 5792 5793 5794 5795 5796 5797 5798 5799 5800 5801 5802 5803 5804 5805 5806 5807 5808 5809 5810 5811 5812 5813 5814 5815 5816 5817 5818 5819 5820 5821 5822 5823 5824 5825 5826 5827 5828 5829 5830 5831 5832 5833 5834 5835 5836 5837 5838 5839 5840 5841 5842 5843 5844 5845 5846 5847 5848 5849 5850 5851 5852 5853 5854 5855 5856 5857 5858 5859 5860 5861 5862 5863 5864 5865 5866 5867 5868 5869 5870 5871 5872 5873 5874 5875 5876 5877 5878 5879 5880 5881 5882 5883 5884 5885 5886 5887 5888 5889 5890 5891 5892 5893 5894 5895 5896 5897 5898 5899 5900 5901 5902 5903 5904 5905 5906 5907 5908 5909 5910 5911 5912 5913 5914 5915 5916 5917 5918 5919 5920 5921 5922 5923 5924 5925 5926 5927 5928 5929 5930 5931 5932 5933 5934 5935 5936 5937 5938 5939 5940 5941 5942 5943 5944 5945 5946 5947 5948 5949 5950 5951 5952 5953 5954 5955 5956 5957 5958 5959 5960 5961 5962 5963 5964 5965 5966 5967 5968 5969 5970 5971 5972 5973 5974 5975 5976 5977 5978 5979 5980 5981 5982 5983 5984 5985 5986 5987 5988 5989 5990 5991 5992 5993 5994 5995 5996 5997 5998 5999 6000 6001 6002 6003 6004 6005 6006 6007 6008 6009 6010 6011 6012 6013 6014 6015 6016 6017 6018 6019 6020 6021 6022 6023 6024 6025 6026 6027 6028 6029 6030 6031 6032 6033 6034 6035 6036 6037 6038 6039 6040 6041 6042 6043 6044 6045 6046 6047 6048 6049 6050 6051 6052 6053 6054 6055 6056 6057 6058 6059 6060 6061 6062 6063 6064 6065 6066 6067 6068 6069 6070 6071 6072 6073 6074 6075 6076 6077 6078 6079 6080 6081 6082 6083 6084 6085 6086 6087 6088 6089 6090 6091 6092 6093 6094 6095 6096 6097 6098 6099 6100 6101 6102 6103 6104 6105 6106 6107 6108 6109 6110 6111 6112 6113 6114 6115 6116 6117 6118 6119 6120 6121 6122 6123 6124 6125 6126 6127 6128 6129 6130 6131 6132 6133 6134 6135 6136 6137 6138 6139 6140 6141 6142 6143 6144 6145 6146 6147 6148 6149 6150 6151 6152 6153 6154 6155 6156 6157 6158 6159 6160 6161 6162 6163 6164 6165 6166 6167 6168 6169 6170 6171 6172 6173 6174 6175 6176 6177 6178 6179 6180 6181 6182 6183 6184 6185 6186 6187 6188 6189 6190 6191 6192 6193 6194 6195 6196 6197 6198 6199 6200 6201 6202 6203 6204 6205 6206 6207 6208 6209 6210 6211 6212 6213 6214 6215 6216 6217 6218 6219 6220 6221 6222 6223 6224 6225 6226 6227 6228 6229 6230 6231 6232 6233 6234 6235 6236 6237 6238 6239 6240 6241 6242 6243 6244 6245 6246 6247 6248 6249 6250 6251 6252 6253 6254 6255 6256 6257 6258 6259 6260 6261 6262 6263 6264 6265 6266 6267 6268 6269 6270 6271 6272 6273 6274 6275 6276 6277 6278 6279 6280 6281 6282 6283 6284 6285 6286 6287 6288 6289 6290 6291 6292 6293 6294 6295 6296 6297 6298 6299 6300 6301 6302 6303 6304 6305 6306 6307 6308 6309 6310 6311 6312 6313 6314 6315 6316 6317 6318 6319 6320 6321 6322 6323 6324 6325 6326 6327 6328 6329 6330 6331 6332 6333 6334 6335 6336 6337 6338 6339 6340 6341 6342 6343 6344 6345 6346 6347 6348 6349 6350 6351 6352 6353 6354 6355 6356 6357 6358 6359 6360 6361 6362 6363 6364 6365 6366 6367 6368 6369 6370 6371 6372 6373 6374 6375 6376 6377 6378 6379 6380 6381 6382 6383 6384 6385 6386 6387 6388 6389 6390 6391 6392 6393 6394 |
BEGIN IONS
PEPMASS=183.057
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix6_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide6_Fuberidazole_C11H8N2O_2-(2-Furyl)-1H-benzimidazole M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3
INCHI=InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058235
SCANS=675
70.786774 213.612045
72.976173 241.782242
73.493057 210.330109
73.515923 211.937332
74.17305 209.306686
75.004799 313.5
77.80809 210.065475
82.050003 216.289841
82.620819 261.580231
82.860512 222.143372
88.244919 209.090591
89.454147 229.945343
94.881096 219.268311
94.917038 10964.588867
94.918587 462.001892
94.993851 322.640625
102.743492 237.246567
106.645241 249.806686
106.876747 269.230896
109.907501 269.221008
112.186974 237.601974
112.985817 2100.576172
113.004906 236.479034
115.000427 1164.228882
115.333664 267.86319
116.995949 5871.84668
117.046104 1942.958862
117.763412 227.911606
122.933907 268.506836
125.587662 259.168152
126.956421 319.40094
133.029556 431.949585
133.420456 231.658493
133.435806 278.857513
136.894592 413.464294
138.90712 4373.975098
138.965378 330.018127
141.046158 365.30246
142.99292 855.966187
142.995346 1030.517456
146.785355 272.870209
154.053802 3683.994141
154.951416 443.910065
154.992584 1055.799194
155.061676 147161.03125
163.001526 2383.76001
170.366013 283.286346
182.987579 1709.164062
183.007996 5187.443359
183.056702 285898.9375
183.121933 448.362885
190.211334 244.807159
202.308212 327.976257
END IONS
BEGIN IONS
PEPMASS=208.146
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix6_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide6_Ethirimol_C11H19N3O_882476 M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCCCC1=C(NC(=NC1=O)NCC)C
INCHI=InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058238
SCANS=799
71.903069 39399.351562
71.947182 36306.882812
74.565865 39830.527344
75.419785 55834.15625
75.420715 71159.726562
78.32296 36232.304688
79.322105 38838.90625
81.058884 40530.277344
81.059921 48577.4375
81.116722 36529.3125
83.45752 41203.632812
84.196243 36986.160156
84.528267 39586.296875
86.351273 38611.460938
92.452217 38294.820312
95.990242 92145.148438
106.570053 53114.925781
106.702705 42545.476562
114.066223 37745.832031
116.140869 61245.355469
116.142654 67739.328125
117.28965 37859.773438
120.383957 45378.859375
123.893204 38152.121094
124.408546 37013.824219
130.336121 56825.75
130.338242 60485.324219
136.051483 307359.3125
136.747696 40896.804688
137.059555 80814.570312
137.100647 43069.527344
137.108337 777120.1875
141.643066 38762.253906
142.949112 38497.933594
143.439148 52425.859375
150.852173 42170.492188
151.942841 41567.382812
157.029755 43027.011719
161.026917 46130.046875
161.910004 41794.46875
165.090988 2226220.75
180.049164 55104.726562
180.114502 27596034.0
192.114746 224911.171875
197.080978 568919.75
197.226151 41919.910156
197.768494 44439.527344
206.130005 834511.75
208.065033 238614.5625
208.137634 498277.71875
208.145477 84760936.0
208.224548 98067.421875
208.229523 68634.640625
209.14888 60740.429688
213.269943 43549.753906
218.565918 42055.011719
END IONS
BEGIN IONS
PEPMASS=370.073
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix6_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide6_Diniconazole_C15H17Cl2N3O_(1E)-1-(2,4-Dichlorphenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol M+FA-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O
INCHI=InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058241
SCANS=1811
71.509712 5724.83252
75.734535 5299.964844
78.284218 5699.005371
81.917122 5858.859375
87.434189 6089.695801
88.290558 5526.692383
91.11673 5547.290039
92.44825 5810.729004
92.876999 5978.911133
98.838715 6258.443359
102.538101 6125.699219
103.417053 5841.128906
115.073303 6023.207031
122.155457 7037.744629
125.018257 7178.09082
127.487625 6299.458496
131.096695 6535.404785
148.284576 6097.58252
177.838348 6710.890137
179.272049 6818.189941
183.972763 80886.570312
191.779327 6108.046387
208.119919 7749.924316
223.643356 6566.936035
224.699524 6282.483887
237.99501 33629.90625
296.771454 6773.456543
297.930206 6737.882812
334.23468 7306.113281
358.375488 6645.259277
END IONS
BEGIN IONS
PEPMASS=231.075
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Fluometuron_C10H11F3N2O_Urea, N,N-dimethyl-N'-[3-(trifluoromethyl)phenyl]- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F
INCHI=InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058242
SCANS=1320
74.122429 503.931152
82.602074 564.868408
92.034523 575.049194
92.995468 1070.881592
94.994881 817.482178
99.7733 584.212341
103.477097 650.098328
103.564011 519.195557
111.945244 590.007996
112.457047 602.518738
113.998604 953.939087
116.995888 6981.539062
121.980446 5288.478027
126.208969 745.524597
127.138695 623.073181
128.732925 625.785156
130.992706 1182.514771
133.331604 589.488098
138.016098 1228.614136
140.960709 1162.585083
140.996033 1386.337158
142.047501 863.625305
142.992828 1045.432129
143.011475 679.081238
144.991028 754.778748
145.027466 679.229492
146.002319 664.853699
146.004761 5940.523438
146.585144 615.857239
147.006485 721.856689
149.975464 90712.640625
152.72612 599.920349
154.047363 2206.841553
154.992935 1448.434204
155.763153 692.309204
156.955978 1486.601074
159.972824 205984.15625
160.038086 29351.722656
160.985657 780.362488
166.011261 30585.292969
166.992477 1255.964478
170.987732 2300.630615
171.006287 827.329834
171.056671 637.385986
181.154694 648.380493
182.987839 7135.11084
184.021851 829.690796
184.876648 817.628113
184.950592 3974.198486
185.951935 425139.0
186.017471 230604.3125
187.967499 1206.440063
190.993088 9418.154297
191.012497 883.679077
193.637054 683.425842
210.982483 10409.8125
210.999313 3955.724121
211.069107 1054.624512
215.701691 645.497375
225.417511 624.320251
229.941727 880.444214
230.917175 2079.729492
230.942978 731.365173
231.000412 3336.276855
231.010406 766147.5625
231.075363 348723.125
END IONS
BEGIN IONS
PEPMASS=246.044
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Forchlorfenuron_C12H10ClN3O_Urea, N-(2-chloro-4-pyridinyl)-N'-phenyl- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl
INCHI=InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058245
SCANS=1312
70.289421 12235.875
71.438873 11594.264648
74.574997 12430.673828
75.907471 11386.40918
79.525673 11941.973633
82.010315 13164.25
82.248947 15189.087891
82.700256 12931.595703
85.936028 13813.427734
91.029884 2710412.25
92.050423 311507.53125
101.35421 12669.960938
101.923286 12677.509766
110.177071 13334.1875
121.272697 12633.004883
126.968719 136388.234375
126.996384 15176.239258
127.003166 182541.609375
127.007233 34249832.0
127.04425 42121.414062
127.046623 68119.5625
127.332687 13004.168945
145.64238 13413.945312
152.986496 15291.621094
165.913391 13092.302734
175.603226 12761.53125
177.348831 13346.677734
183.222946 12318.283203
185.695435 15095.069336
189.437851 15187.913086
190.24855 12913.290039
192.428085 12093.927734
203.051865 13177.487305
229.039017 13223.240234
246.044846 14766.540039
251.947693 13573.495117
260.145111 13934.783203
END IONS
BEGIN IONS
PEPMASS=282.02
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Forchlorfenuron_C12H10ClN3O_Urea, N-(2-chloro-4-pyridinyl)-N'-phenyl- M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl
INCHI=InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058248
SCANS=1314
77.333672 1419.786255
79.347031 873.957214
81.938858 845.946411
83.960182 964.99585
84.925095 979.147156
85.083809 864.582092
85.299362 1008.2229
90.328369 1032.316406
91.029877 106739.117188
92.050163 7449.46582
92.884132 1003.328491
98.564941 930.161804
99.049606 967.311279
100.207428 895.207642
105.05854 1142.833862
120.726341 972.589417
124.314095 899.925354
124.686012 1018.144226
126.968544 12585.180664
127.006889 3575024.75
127.036766 1145.272095
127.044235 8348.064453
127.046951 3847.512695
139.039886 1009.154358
142.00415 1015.121155
164.287521 1075.54126
183.908829 1258.601929
194.117813 1086.212036
198.138901 1128.831299
199.212692 1076.662964
224.629852 1059.338501
225.970673 956.723816
241.992905 2168.751221
246.04393 269089.375
265.733856 990.187744
273.35791 1090.743774
282.020905 2154.284668
288.443756 1425.492554
END IONS
BEGIN IONS
PEPMASS=292.049
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Forchlorfenuron_C12H10ClN3O_Urea, N-(2-chloro-4-pyridinyl)-N'-phenyl- M+FA-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl
INCHI=InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058251
SCANS=1344
76.909378 914.358093
77.385483 993.777161
77.93026 837.841431
80.598763 797.915161
88.43409 847.090271
91.028664 1546.953003
91.030144 36244.53125
91.253983 1102.05542
91.333824 806.159241
92.050461 1949.169189
97.566452 915.687134
101.37867 892.764282
107.746872 881.765808
108.879982 1018.153137
112.847496 835.073303
118.04174 950.920166
120.264992 796.011292
126.967896 1013.832581
126.969597 1211.43103
127.003189 5478.846191
127.006927 925206.5
127.045288 2057.085693
127.970551 894.724365
133.262665 961.704956
134.070709 1137.058716
137.124603 872.397278
141.279953 881.437134
149.101288 927.734131
149.410461 895.165466
159.947418 952.196655
169.005768 863.516968
173.149414 828.071289
176.407791 878.226807
188.00238 1158.150757
189.052658 922.028564
201.087463 910.657227
222.121918 1034.993408
225.560486 979.787476
246.043823 38234.226562
284.004669 1161.824097
287.225616 1087.864502
295.750671 932.672485
298.559021 1072.214966
END IONS
BEGIN IONS
PEPMASS=211.065
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Chlorotoluron_C10H13ClN2O_Urea, N'-(3-chloro-4-methylphenyl)-N,N-dimethyl- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl
INCHI=InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058256
SCANS=2833
73.00779 365.122711
74.352699 223.88855
74.530289 212.190796
76.778877 218.494125
76.89547 240.967789
78.580162 213.551529
78.96534 12880.634766
81.375626 224.872208
86.988396 334.09729
92.927948 13180.380859
92.995529 3672.512207
94.626259 246.928345
94.924965 13145.848633
94.993591 388.206818
96.976158 10412.742188
99.005241 308.771912
100.862183 228.785919
102.654114 247.113342
104.99585 6378.486816
106.504059 211.277542
107.017021 418.227295
107.219978 241.999603
108.622887 218.279404
109.012657 234.265076
110.500031 239.395767
114.581589 298.490082
115.000389 276.059174
116.995911 5947.436523
119.198463 269.186035
120.036079 229.619171
120.99073 315.910095
121.164803 238.10585
123.005325 1005.42981
127.000145 1039.387817
130.992752 485.793915
132.970947 243.320496
140.996048 3663.487549
142.992905 5023.747559
142.9953 957.985168
143.01152 1594.42041
144.990662 337.84668
146.990036 348.773529
147.006516 474.466461
150.988892 2954.248535
151.00032 613.890991
154.992981 542.252563
163.000992 280.151001
163.017776 1064.938599
163.025711 4581.387207
164.54454 272.869354
166.996613 502.425873
167.012482 266.68869
167.03244 290.191162
167.107727 396.726501
170.987686 10027.28418
170.990952 430.860687
171.00679 3984.820801
179.020615 282.437378
181.01619 2737.487061
182.987457 2886.806152
189.040955 1564.701172
190.992996 7992.160645
191.012939 2959.170166
191.056976 85362.453125
193.052582 2296.549561
199.229431 263.125122
209.067017 4372.046387
210.982666 1582.077881
210.998627 4457.635742
211.003006 1945.980347
211.018677 2720.68042
211.063324 53968.835938
211.099167 2104.182861
211.134628 958.409546
223.807495 268.605865
224.227295 257.032623
225.277191 235.005798
END IONS
BEGIN IONS
PEPMASS=231.01
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Diuron_C9H10Cl2N2O_3-(3,4-Dichlorophenyl)-1,1-dimethylurea M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl
INCHI=InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058257
SCANS=1372
70.378105 1648.021729
72.368965 1354.579956
81.953293 1522.714233
84.756477 1541.567871
84.798126 1390.645142
89.331841 1459.452637
92.050453 3030.663086
92.995689 1857.097168
94.78141 1659.676147
103.478104 1471.693237
106.360573 1390.290527
107.891548 1394.598511
109.048279 1575.129761
116.995857 14711.948242
117.45636 1494.318604
118.211311 1345.593262
121.980423 8490.950195
128.616989 1472.669922
130.551926 1350.164307
131.509399 1600.203125
133.331985 1906.213867
134.040512 1531.528809
137.719376 1679.321777
140.961121 1763.814575
140.996048 1730.61377
149.975494 198518.609375
152.896805 2573.991699
156.955521 2654.874268
159.972839 356030.53125
160.024185 1476.227905
160.038101 3335.056641
166.011246 2429.213135
171.707901 1764.746216
180.948486 1647.270142
182.9879 12364.077148
184.876678 1834.435791
184.950607 6294.784668
185.885208 1788.325439
185.95195 1018021.9375
186.017426 19319.210938
186.021103 1782.456421
187.967514 6589.596191
190.993103 8022.620605
195.474304 2202.072754
210.98262 7859.163574
210.999344 7290.004883
230.918045 2003.437866
231.009613 1685444.75
231.075424 41036.53125
231.104553 3418.071289
231.764114 1524.953247
238.72438 1553.099243
239.654236 1551.676758
END IONS
BEGIN IONS
PEPMASS=309.025
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Diflubenzuron_C14H9ClF2N2O2_N-[(4-Chlorophenyl)carbamoyl]-2,6-difluorobenzamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F
INCHI=InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058264
SCANS=1772
70.499237 11121.253906
75.340157 11368.794922
78.74511 11375.603516
81.121902 12181.450195
82.531464 11538.429688
83.066193 11395.354492
93.014458 371775.28125
104.146309 11710.199219
112.22921 13030.732422
113.021111 1364730.875
113.023102 29283.671875
126.011887 579879.0
131.103745 13576.740234
137.098724 13550.517578
142.201431 12900.200195
143.305588 12049.810547
151.006912 1268025.375
156.026749 741181.5625
160.75975 12715.168945
188.774979 12298.321289
196.305222 13737.850586
210.064194 13710.392578
211.907166 12777.15332
221.498367 12650.871094
223.56076 12443.246094
246.012863 58054.746094
251.127548 11989.155273
265.281525 12279.414062
267.611328 12599.55957
274.779297 16009.441406
288.99176 15209.018555
289.018494 988983.75
309.025085 114719.546875
309.150269 13360.837891
END IONS
BEGIN IONS
PEPMASS=273.057
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Neburon_C12H16Cl2N2O_Urea, N-butyl-N'-(3,4-dichlorophenyl)-N-methyl- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCCCN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl
INCHI=InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058267
SCANS=1860
78.565781 6452.944824
80.555191 6958.725586
85.259598 7028.074707
85.964752 7633.516113
93.619781 6547.099121
96.819359 6931.334473
103.186424 6531.01709
104.954704 26946.664062
112.697258 6974.170898
118.455429 18902.011719
121.980431 12895.924805
123.995911 39489.359375
143.397552 7781.064941
149.975479 614264.375
149.978531 12004.375
152.465088 7163.355957
153.226852 7300.218262
159.920059 9245.451172
159.972839 7964397.5
160.002106 7543.385742
160.027054 29414.501953
166.598648 7256.82373
185.95195 2804349.5
187.967514 12190.744141
216.994354 184885.84375
227.856873 10997.932617
231.525848 7929.888184
243.581482 7564.797852
273.057068 6887249.5
273.177979 11251.418945
END IONS
BEGIN IONS
PEPMASS=357.026
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Triflumuron_C15H10ClF3N2O3_Benzamide, 2-chloro-N-[[[4-(trifluoromethoxy)phenyl]amino]carbonyl]- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC=C(C(=C1)C(=O)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)Cl
INCHI=InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058269
SCANS=1944
72.815125 6362.656738
73.359489 6575.768066
76.595413 7062.664062
79.027885 6684.683594
81.838531 6576.907227
84.990295 2102948.5
90.248634 6320.805664
93.969177 7144.137207
97.547714 6882.875488
106.029968 10862.045898
107.03775 41890.042969
107.199173 6163.004395
108.57618 6668.574707
110.041199 181349.265625
116.264999 6284.269043
119.208633 5944.505371
121.417252 6119.970215
135.039307 7162.72168
141.214264 6824.635254
147.499725 6818.415527
148.209137 6701.348145
152.356674 6905.377441
153.954041 8198.143555
153.956757 9424.683594
154.006607 6386001.5
154.058273 11903.78125
158.906799 6439.624512
161.916306 6136.927246
163.944672 7397.185059
176.032806 2007122.875
179.881943 7245.501465
186.695587 6082.802246
190.733627 6918.004395
201.028641 27225.001953
214.737564 7512.961426
251.343781 7538.822266
269.077972 8391.760742
269.81424 6015.51416
284.895416 7475.662598
300.026276 7593.951172
314.020233 124276.195312
321.049011 10235.746094
324.972351 6372.055664
344.995422 7290.296387
345.826599 6791.981445
356.997284 10512.073242
357.026062 112693.210938
END IONS
BEGIN IONS
PEPMASS=458.975
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Hexaflumuron_C16H8Cl2F6N2O3_ M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F
INCHI=
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058272
SCANS=2104
72.532021 14261.756836
75.040512 13002.796875
77.03508 13754.173828
77.657074 14962.931641
85.534691 13165.650391
93.014267 140923.75
94.994682 34601.6875
96.99041 502143.9375
109.601524 14187.291992
109.956924 15952.225586
110.041183 95987.984375
113.020851 702869.0
114.214249 16208.800781
116.996803 383072.3125
124.254982 15261.820312
128.928162 14214.973633
136.020233 107598.085938
140.159714 16246.461914
142.121429 15435.011719
156.026749 499341.0
157.025497 14606.927734
158.00386 16061.329102
160.449387 17552.105469
169.171036 14830.944336
173.951813 94797.828125
174.896851 19283.285156
174.90123 13332.811523
174.905624 15994.574219
174.959946 12065792.0
175.020874 27527.769531
175.653473 16393.521484
185.111771 14238.229492
185.95195 998245.8125
198.857819 18412.634766
199.954956 392079.4375
201.94693 188655.765625
210.013641 17221.335938
215.942322 32929.851562
233.26825 15035.87793
235.949112 124696.320312
240.998016 27425.371094
255.95517 844376.5
258.000305 200307.171875
261.928314 27891.583984
275.961304 5978440.0
284.987823 277691.25
293.977539 143127.828125
294.960907 170701.53125
300.947723 23420.568359
300.95636 780346.5
301.990356 943787.875
302.998444 33821.648438
307.334351 16402.861328
320.964447 23263.361328
338.974365 53017.261719
357.556183 16916.185547
359.001892 34777.929688
371.561371 16724.712891
381.540833 14595.443359
386.84433 16060.34375
394.558929 18799.355469
394.979279 18961.248047
395.962677 152691.046875
402.991821 783459.0625
413.396942 15729.222656
415.968109 73530.359375
422.999207 224032.484375
427.456482 17222.720703
438.875671 17487.960938
438.969452 3784278.5
458.975616 25052.765625
END IONS
BEGIN IONS
PEPMASS=491.005
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F
INCHI=InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058277
SCANS=2160
71.15081 7084.339844
71.425568 8162.079102
73.421066 7276.652344
74.285843 7735.411133
79.407082 8505.311523
84.926048 8042.974121
84.969307 13026.161133
84.990303 5400955.0
85.010551 10255.760742
86.466293 7575.49707
87.558342 7401.110352
88.444153 8221.321289
90.432709 7762.773438
91.492584 6975.813965
92.137222 7434.533203
92.294716 7552.279297
93.014435 178947.71875
94.30793 7803.815918
100.39444 7120.79248
103.555786 9381.606445
105.281837 8518.682617
105.837868 8985.891602
109.412933 7743.355957
110.041183 12289.570312
113.021103 817678.0625
113.023094 15664.736328
116.271843 7316.53125
119.605927 7471.436035
125.898232 8489.423828
127.103371 7607.30127
134.028748 9505.320312
135.191635 8418.866211
136.020599 17342.798828
137.009674 8438.150391
140.468719 8194.569336
140.998825 497461.15625
143.580566 8095.833984
156.002716 12099.375
156.026733 645178.9375
156.030441 8022.253906
157.31427 7707.71582
157.466446 10575.383789
162.982712 435713.28125
164.015381 7347.861328
165.348785 9041.619141
165.994003 363986.21875
167.986053 295360.53125
182.98912 12822.868164
201.073257 8679.448242
213.794495 7515.854004
216.046967 16251.597656
216.253448 10552.486328
216.757324 9307.140625
217.37236 8751.324219
234.190186 8813.334961
236.971664 10221.396484
251.026581 62881.023438
260.015839 40595.433594
260.999695 60514.617188
262.007751 31311.748047
269.03714 50265.117188
278.592285 9827.049805
287.00293 16629.833984
294.131714 8829.722656
305.014526 2174646.75
307.596436 9664.56543
307.983154 15560.444336
307.992126 590298.3125
332.987549 652807.0
364.995331 9168.759766
372.703644 10730.80957
385.001587 16927.640625
392.62793 8066.616699
426.669586 8712.613281
427.993896 97644.40625
431.086182 9834.771484
435.022552 15975.753906
439.342621 11094.994141
445.900879 10158.78125
448.000427 33244.886719
450.992493 38844.117188
455.030304 15257.545898
459.809204 9613.751953
470.998352 1648197.5
490.729553 9020.766602
491.005493 9067.113281
END IONS
BEGIN IONS
PEPMASS=472.994
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide M-H2O-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F
INCHI=InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058278
SCANS=2230
72.755051 295.524078
74.105957 340.336151
76.894508 289.959686
78.958633 543.233887
81.104927 378.82132
87.696266 310.468567
89.9123 294.83194
90.147484 321.815369
91.245514 353.956512
91.595818 358.635742
92.995499 601.967957
96.66481 347.1987
97.528084 369.858429
98.334488 312.273224
99.526596 342.089478
102.114639 361.11261
102.948738 671.01123
110.007812 359.747986
115.01326 343.340424
116.049194 356.038788
118.607841 342.62561
120.962013 502.902924
125.808174 359.249908
132.979675 1448.199585
132.991318 483.297302
133.808258 471.610382
137.483627 444.716492
138.364761 344.29245
138.928421 1679.820801
139.555328 384.668335
140.92305 356.59845
142.900055 423.34079
142.992859 437.230377
143.097946 326.167816
146.938919 2155.92627
146.988068 12034.443359
153.304718 327.933929
166.664993 380.711853
182.411148 370.309692
184.975708 370.216431
190.92868 440.046783
205.16011 12524.657227
209.831192 398.938232
211.032089 868.403809
215.436066 398.263763
216.989853 390.298187
239.026474 1793.837646
256.900665 426.644196
266.98645 424.029388
267.021759 4257.304199
268.886536 2222.833252
275.003021 1604.633789
275.349243 378.540375
275.361176 349.385529
276.990448 1317.099609
278.91568 827.805664
284.987732 6492.59375
302.998474 79251.179688
304.985565 465.513947
304.994415 1676.241943
305.782837 398.001434
308.99823 478.781219
324.991852 842.186707
326.987732 428.854462
328.983673 2038.37085
340.368378 380.362366
341.073822 745.836548
348.989777 715.022827
352.98465 793.266968
364.983795 1495.780029
372.992188 537.517639
392.978729 1717.189575
392.999054 491.086792
412.984711 569.139343
432.992157 619.075928
452.988403 17398.693359
453.013824 474.622894
457.252258 2916.516846
472.995178 5361.929199
473.021423 770.969604
473.282623 63095.402344
473.302094 569.796448
END IONS
BEGIN IONS
PEPMASS=526.981
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F
INCHI=InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058282
SCANS=2161
70.138474 363.782501
74.389961 383.979156
78.248703 356.307373
84.990524 55825.035156
85.253822 335.049072
89.776794 413.261627
90.227097 438.996552
91.597893 375.798065
93.01442 2563.898926
98.016388 437.479675
108.990799 423.591766
110.041199 512.095459
112.985786 415.617798
113.021149 13929.595703
114.782829 411.743591
117.168327 397.420868
118.873245 426.598297
122.439217 447.29364
122.449501 387.737091
125.588615 414.645416
127.895409 475.728271
134.028763 439.456696
136.020615 768.164062
140.998856 2768.297119
154.459 413.371094
156.027206 12379.766602
156.454559 424.581604
162.982742 10102.978516
165.99411 4178.64502
167.98616 4562.974609
186.856613 543.910583
186.929916 2009.635498
202.483612 450.856842
247.000397 641.565552
251.026611 587.324707
254.917374 2558.900391
260.015869 906.999268
260.999969 1708.237305
262.007782 660.526794
262.152649 439.595184
266.987457 590.763062
269.03717 964.921143
277.87146 412.19043
287.443909 522.284729
290.987213 577.751221
295.689209 495.395966
296.996918 502.957672
302.987213 483.956238
303.005981 508.60318
305.014557 53253.476562
307.992096 6825.674805
314.987 830.181335
322.83252 446.621613
322.905426 944.536438
332.987488 11812.314453
336.991516 525.717651
339.006989 685.304321
350.988037 698.457336
354.603729 409.768616
356.998932 472.202606
358.993866 462.835419
367.001129 569.485413
372.987061 469.943085
386.98877 1691.677124
406.994476 808.843933
420.773346 529.379822
426.981201 455.249329
435.022583 526.532837
446.988037 899.725159
447.008209 905.159302
450.992523 1719.99939
455.028015 438.894867
466.976105 738.891846
467.014404 751.243774
471.00058 87202.117188
475.101898 451.382233
486.982361 1658.356201
487.018036 568.427429
491.005676 9627.573242
502.162476 480.095795
554.8797 474.237579
END IONS
BEGIN IONS
PEPMASS=378.967
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Teflubenzuron_C14H6Cl2F4N2O2_N-[(3,5-Dichloro-2,4-difluorophenyl)carbamoyl]-2,6-difluorobenzamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F
INCHI=InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058285
SCANS=2062
70.498665 2815.755615
73.007629 3645.952393
73.983109 3199.805908
77.169456 3114.26001
77.593979 3188.761475
86.825081 3713.89624
88.434479 3410.864014
93.014229 84562.882812
102.833138 3215.754395
103.805115 3257.21875
104.114792 3405.375488
106.080719 3481.137451
113.020836 327996.53125
113.022507 4145.049805
127.510056 14238.692383
132.034164 3398.15918
139.963959 3563.853027
140.341675 3511.967285
146.950302 3011.746338
146.961319 28558.986328
150.896942 3541.074463
156.026733 239480.78125
174.956116 76029.515625
194.589447 3500.026855
195.879333 10929.040039
195.883224 4094.213623
195.954086 5531751.5
196.026337 12884.327148
218.954071 4437.442383
219.360291 3440.193115
220.94902 589867.25
221.933517 93692.570312
235.545593 3740.106445
242.943573 6672.341797
258.987915 39836.71875
262.157654 3476.93457
262.958679 23881.501953
265.524475 3548.19458
267.954254 37580.046875
278.99408 22573.322266
279.979065 5874.236328
280.969299 19073.46875
286.400848 3931.129639
290.954193 13386.59375
290.987152 5530.916992
294.9646 586467.4375
302.978394 5435.673828
315.955353 391211.46875
318.949158 81778.539062
320.988678 53026.9375
322.985504 32962.582031
335.962555 15988.009766
338.955078 1741611.625
358.961243 29980.107422
378.968323 17804.919922
END IONS
BEGIN IONS
PEPMASS=508.971
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Lufenuron_C17H8Cl2F8N2O3_N-[[[2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino]carbonyl]-2,6-difluorobenzamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F
INCHI=InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058289
SCANS=2268
70.523933 8543.058594
73.528587 8146.583008
75.132614 7651.786133
81.255981 8475.307617
83.094193 12338.117188
85.798286 9603.544922
85.799797 9545.657227
87.95192 8555.623047
92.65213 9907.066406
93.014374 112268.96875
108.926857 34422.703125
113.020821 381861.3125
117.129219 10339.774414
121.875069 11047.966797
122.424095 8679.290039
125.094437 8884.65918
126.751373 10459.904297
129.21817 9864.117188
130.992722 235026.453125
142.698105 8596.25293
145.891113 12405.919922
146.987488 609210.375
153.04126 10192.075195
156.026733 173360.390625
165.266113 9196.811523
165.970261 193226.5625
170.092575 10507.805664
173.952332 41766.101562
174.898483 21734.363281
174.95993 11439488.0
174.96431 13762.734375
175.023056 17124.392578
175.967987 18367.929688
185.95253 42960.230469
195.973618 8994.59082
199.955536 412564.84375
201.870728 9697.834961
201.94693 3361856.75
203.983917 34242.398438
208.1689 8973.646484
217.094452 8042.935547
217.124039 9441.956055
219.953949 40939.828125
222.68425 11937.34375
228.304306 10231.864258
229.962418 10558.80957
231.9617 9458.455078
231.997513 66427.195312
236.237198 9246.689453
238.747986 10219.566406
243.965958 8661.749023
249.969818 22299.386719
258.000366 236998.78125
265.939362 134320.65625
267.021545 43797.878906
269.975067 12022.984375
272.113617 11561.140625
275.004059 49353.222656
278.990753 10315.912109
285.946167 338698.71875
287.950714 11017.478516
294.96109 100681.320312
301.990356 61592.75
302.998413 729664.5
305.952728 283924.0
325.95816 6500512.0
331.932312 20639.556641
338.974396 2801203.5
341.911774 9744.246094
350.953674 496474.46875
351.937958 38889.890625
397.513672 11328.057617
397.524963 9433.655273
403.69101 9925.899414
408.999451 46830.757812
432.981384 17416.542969
445.958893 43903.425781
452.988678 346271.59375
456.893433 11212.665039
462.733948 11331.806641
468.958923 15838.735352
488.965851 51068.511719
END IONS
BEGIN IONS
PEPMASS=458.975
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF
FILENAME=Pesticide_mix3_BA3_01_8704.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Hexaflumuron_C16H8Cl2F6N2O3_ M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F
INCHI=
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058291
SCANS=583
96.990273 325.0
113.019699 271.0
156.021851 303.0
164.267685 115.0
166.010162 95.0
174.960129 4742.0
185.950363 163.0
186.810516 57.0
197.455139 133.0
199.953278 223.0
203.935562 192.0
213.449371 111.0
235.019699 173.0
255.956039 695.0
257.991821 189.0
261.929169 213.0
275.963074 7400.0
284.986603 249.0
291.005737 226.0
293.973022 272.0
294.958649 173.0
295.274719 423.0
300.955811 1442.0
301.953064 388.0
301.99057 643.0
320.962463 129.0
327.003296 176.0
337.966064 121.0
338.953949 208.0
395.951874 462.0
402.993042 1066.0
414.937866 89.0
422.993927 600.0
438.967743 8274.0
439.965973 74.0
442.233429 119.0
458.971405 118.0
END IONS
BEGIN IONS
PEPMASS=487.029
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Flufenoxuron_C21H11ClF6N2O3_N-({4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F
INCHI=InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058293
SCANS=2284
70.758507 3126.712646
71.311623 3458.524902
76.018776 41127.238281
82.707054 3314.612549
85.694748 2767.606445
88.390137 3312.405518
91.927444 4461.829102
93.014389 65007.410156
95.013611 36654.273438
103.17849 3261.982666
104.014107 209602.578125
111.819832 3446.415039
113.02108 257369.1875
113.023102 6772.396973
119.372086 3626.891357
122.024864 4512.128418
124.020393 52496.152344
131.941055 3363.581299
137.359085 4091.438232
147.720459 3515.55127
150.023804 85253.367188
156.027161 308835.34375
156.030457 3973.61084
156.306168 3559.456543
163.707993 3732.536133
165.774155 4461.603516
178.988159 181538.59375
185.008514 3598.356934
194.983231 203374.625
219.599365 4120.1875
220.038345 4937.722656
222.9785 13033.578125
238.048416 28174.111328
243.622101 4103.203125
248.033371 25966.625
249.017593 21813.578125
256.015381 19856.234375
264.004364 3919.273193
265.824371 3649.607178
269.036743 38259.664062
278.159454 3739.652588
282.625061 4016.87915
283.002625 46484.15625
284.010132 83609.070312
289.044098 53056.960938
289.121124 3595.767578
303.503143 5062.706055
304.009064 3955.464355
304.016418 625107.5625
327.017181 4542.858887
329.01178 434703.84375
330.08728 4405.793945
356.18454 3932.313721
367.049469 6917.507324
411.040894 104147.460938
447.017273 90002.015625
467.024139 28816.701172
481.574249 3803.714844
487.030762 8503.919922
END IONS
BEGIN IONS
PEPMASS=491.005
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF
FILENAME=Pesticide_mix3_BA3_01_8704.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F
INCHI=InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058295
SCANS=603
113.025673 181.0
113.732895 135.0
140.996765 385.0
156.023544 199.0
162.978363 529.0
165.99028 354.0
167.983658 888.0
195.949631 182.0
224.040848 147.0
245.604507 89.0
254.256958 246.0
305.015839 4201.0
305.11969 250.0
306.377228 176.0
306.84256 141.0
307.428467 251.0
307.992249 3028.0
308.384766 139.0
308.555634 92.0
309.200439 141.0
319.005646 132.0
332.990784 996.0
358.964722 200.0
361.99762 123.0
378.968262 156.0
427.995544 123.0
431.038269 157.0
435.011902 258.0
448.007202 229.0
450.995361 119.0
470.792145 243.0
471.001068 6250.0
491.008026 324.0
499.450134 331.0
END IONS
BEGIN IONS
PEPMASS=526.981
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF
FILENAME=Pesticide_mix3_BA3_01_8704.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F
INCHI=InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058297
SCANS=613
84.990929 253.0
113.018829 515.0
141.008362 213.0
156.024124 1275.0
162.978348 411.0
167.990494 221.0
197.476715 108.0
201.999298 167.0
226.484467 107.0
231.191574 163.0
259.168518 173.0
305.013245 2901.0
307.007812 164.0
307.992523 1211.0
332.985657 737.0
334.996643 193.0
343.003113 140.0
351.985352 220.0
353.983521 149.0
406.992065 256.0
427.994904 431.0
450.992828 108.0
455.029694 155.0
458.978271 112.0
471.000824 8043.0
491.005646 1766.0
END IONS
BEGIN IONS
PEPMASS=537.956
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Chlorfluazuron_C20H9Cl3F5N3O3_Benzamide, N-[[[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]amino]carbonyl]-2,6-difluoro- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)Cl)F
INCHI=InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058298
SCANS=2341
75.810188 3126.193848
78.770966 3317.036133
88.226799 3656.88916
93.014473 46047.585938
102.751106 3655.586426
104.686234 3774.529297
110.041191 15217.682617
113.020851 264999.71875
113.02253 3453.859863
120.560463 3984.24292
136.020569 28083.068359
155.240372 3765.404053
156.026779 125964.5625
158.211777 3805.086914
172.330139 3534.821533
173.952362 42897.851562
174.959961 1388672.125
179.983841 42243.011719
180.05658 3903.905273
186.881439 3816.999023
187.267944 4270.926758
194.287292 3654.236572
194.626816 3906.626221
195.978882 213054.984375
199.955582 92918.703125
199.95961 3950.148682
201.057053 4203.204102
211.109894 4233.100098
219.540726 3872.95874
225.886993 3748.057617
236.346619 3944.770996
260.37915 5035.790039
261.921295 3737.178223
262.527496 3870.143555
271.291656 3611.044434
282.989349 9243.869141
284.987823 23197.347656
293.977234 27421.484375
294.96109 23950.089844
318.966492 66927.398438
338.974304 46938.941406
354.942871 877385.75
364.468842 3956.247803
366.029388 4644.686035
379.937714 159831.921875
395.536469 3834.003174
401.272736 4589.171387
402.007721 104937.414062
402.991852 3871.106445
445.99704 121495.1875
473.959595 7311.916016
474.944519 37810.460938
481.972229 30874.28125
488.010956 3692.685547
494.950806 8020.021484
517.95166 464485.8125
517.971008 9207.316406
537.478149 4024.640137
545.672913 4143.660645
END IONS
BEGIN IONS
PEPMASS=508.971
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF
FILENAME=Pesticide_mix3_BA3_01_8704.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Lufenuron_C17H8Cl2F8N2O3_N-[[[2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino]carbonyl]-2,6-difluorobenzamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F
INCHI=InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058300
SCANS=623
75.7108 169.0
85.95816 168.0
146.986938 1880.0
154.004288 197.0
155.035156 91.0
156.026962 308.0
158.564255 136.0
162.821457 231.0
163.096039 200.0
163.562347 215.0
164.277771 110.0
167.930573 310.0
173.947968 165.0
174.957779 8105.0
175.967987 173.0
177.929245 117.0
189.908875 94.0
199.956284 271.0
201.946716 7375.0
249.563171 490.0
258.000244 144.0
284.990997 587.0
285.951508 495.0
301.993896 376.0
302.995087 426.0
305.947937 656.0
325.957764 17007.0
338.922546 207.0
338.976074 6309.0
350.717041 259.0
350.947723 431.0
351.939697 114.0
361.991241 170.0
365.006439 132.0
371.390594 154.0
412.992859 128.0
432.984009 142.0
445.962463 461.0
452.988281 1967.0
468.964661 286.0
488.973419 430.0
END IONS
BEGIN IONS
PEPMASS=182.005
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix1_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide1_Acephate_C4H10NO3PS_O,S-Dimethyl acetylphosphoramidothioate M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC(=O)NP(=O)(OC)SC
INCHI=InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058303
SCANS=42
75.096458 205.672134
78.958755 59449.738281
81.704353 219.397141
87.040894 214.359955
87.876038 216.880508
88.577194 226.319199
91.18782 245.073746
92.919777 1104.349243
92.993736 446.473267
93.920334 965.867432
93.997002 526.465698
94.916969 3014.461182
94.918274 300.671417
94.99025 10583.603516
100.973427 217.857315
101.975006 5877.550293
103.12278 297.563965
103.990677 48730.992188
103.992668 567.668152
104.308235 222.421265
123.348885 230.701828
130.799835 228.800705
133.986374 249.415314
134.001511 3393.503418
136.017151 33200.535156
136.910019 411.487793
136.983749 365.019684
137.910385 265.832611
137.913452 289.602356
137.987183 2151.223877
138.019897 361.831451
138.056046 297.771484
138.871277 270.085266
138.906982 539.579224
139.994141 476.601257
140.978134 107802.96875
146.868744 876.013489
149.140945 240.698868
149.581161 247.65918
151.243408 236.902542
151.81311 250.818054
151.957809 380.134338
155.882568 297.188293
159.451523 228.095322
175.893219 294.967224
181.837662 379.33847
181.977295 1082.812622
182.004684 30183.724609
182.009323 524.393066
184.108841 284.966248
188.843765 277.326111
END IONS
BEGIN IONS
PEPMASS=487.029
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF
FILENAME=Pesticide_mix3_BA3_01_8704.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Flufenoxuron_C21H11ClF6N2O3_N-({4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F
INCHI=InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058305
SCANS=643
104.012474 488.0
113.020218 963.0
122.027946 193.0
150.020645 186.0
156.023529 679.0
178.992264 647.0
189.026642 167.0
194.983429 1109.0
222.97522 167.0
248.032288 383.0
263.9953 155.0
266.056305 163.0
269.041962 120.0
284.010803 1096.0
289.042725 402.0
304.018463 5264.0
321.00238 94.0
329.014923 1756.0
329.995117 194.0
347.404602 207.0
348.007568 159.0
363.034241 148.0
411.038239 1628.0
423.63916 101.0
427.001343 103.0
444.028992 266.0
447.014984 1089.0
447.581421 111.0
467.012268 441.0
487.021729 157.0
END IONS
BEGIN IONS
PEPMASS=201.1
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Dinotefuran_C7H14N4O3_Guanidine, N-methyl-N''-nitro-N'-[(tetrahydro-3-furanyl)methyl]- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CN=C(NCC1CCOC1)N[N+](=O)[O-]
INCHI=InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058306
SCANS=38
71.027733 23093.925781
71.537651 19237.535156
73.040215 401028.25
78.542358 19775.939453
79.402397 19141.873047
80.05011 125420.25
80.236748 21995.064453
82.029366 142619.046875
82.065849 33280.800781
82.205826 19280.5
84.609589 19903.478516
86.132095 19740.677734
88.951668 20399.4375
89.339272 18848.279297
90.426201 25833.730469
92.617485 23899.625
94.010681 19055.25
96.374969 21463.513672
98.06105 98215.664062
98.136162 19611.330078
100.053505 19291.736328
100.076767 125469.53125
107.061668 19407.107422
109.077179 614907.1875
110.061188 114163.554688
111.092697 47289.8125
115.974823 21509.005859
117.042122 48021.691406
121.077255 31274.802734
124.0644 22565.787109
126.325096 23084.607422
127.087761 45155.34375
127.980865 20589.125
129.149963 20198.210938
132.287125 21266.578125
138.188187 21035.707031
139.087799 431434.6875
144.948044 21595.826172
155.09462 22858.933594
157.098145 165819.203125
171.089096 32269.355469
187.020874 27100.730469
200.998276 50467.4375
201.021927 27232.902344
201.09967 8135313.5
211.037918 25212.037109
END IONS
BEGIN IONS
PEPMASS=537.956
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF
FILENAME=Pesticide_mix3_BA3_01_8704.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Chlorfluazuron_C20H9Cl3F5N3O3_Benzamide, N-[[[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]amino]carbonyl]-2,6-difluoro- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)Cl)F
INCHI=InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058309
SCANS=659
78.603043 180.0
113.018112 433.0
146.984344 262.0
156.024292 445.0
173.953201 80.0
174.502548 103.0
174.957642 3978.0
176.035294 229.0
192.028091 147.0
195.980057 1115.0
196.712128 138.0
197.98909 186.0
212.219528 80.0
227.757782 79.0
237.006027 203.0
273.989471 148.0
284.985565 265.0
293.974915 134.0
314.985352 162.0
318.96402 397.0
338.974335 126.0
352.974274 95.0
354.540771 104.0
354.941895 11840.0
355.957428 184.0
379.358368 193.0
379.93515 979.0
380.032013 88.0
380.927582 120.0
397.059601 248.0
402.005219 958.0
412.998138 123.0
418.065765 229.0
445.99231 1769.0
473.960419 248.0
474.937286 288.0
475.402283 99.0
481.966919 754.0
494.958984 523.0
517.002258 144.0
517.205933 139.0
517.952942 6760.0
END IONS
BEGIN IONS
PEPMASS=228.039
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Flonicamid_C9H6F3N3O_N-(Cyanomethyl)-4-(trifluoromethyl)nicotinamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CN=CC(=C1C(F)(F)F)C(=O)NCC#N
INCHI=InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058310
SCANS=732
71.488609 10459.902344
75.193062 9991.97168
75.756073 9608.24707
81.009056 3064015.75
82.399002 10668.648438
95.646156 9890.357422
108.28009 9473.55957
112.773926 10638.604492
125.065948 11491.947266
129.004944 10350.730469
140.082657 10583.995117
144.127625 11081.182617
144.952179 10602.414062
146.022461 649327.125
151.297333 10217.958984
153.8685 10301.329102
188.02681 161841.53125
204.467758 10327.65332
208.03299 17237.978516
222.037994 11834.775391
228.039719 2163029.75
END IONS
BEGIN IONS
PEPMASS=384.975
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix5_BA5_01_8706.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Sulfentrazone_C11H10Cl2F2N4O3S_N-{2,4-Dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C
INCHI=InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058312
SCANS=443
150.961197 191.0
174.005707 182.0
198.948196 722.0
199.949173 192.0
201.951874 206.0
206.544968 95.0
225.957642 294.0
231.004288 243.0
239.97377 407.0
244.964264 183.0
251.97789 184.0
256.003418 107.0
278.9776 499.0
305.985931 549.0
306.997101 2325.0
308.996948 218.0
334.975586 438.0
364.968811 153.0
384.975494 10655.0
385.966583 94.0
386.970795 90.0
END IONS
BEGIN IONS
PEPMASS=269.081
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Nitenpyram_C11H15ClN4O2_N'-[(6-Chloro-3-pyridinyl)methyl]-N-ethyl-N-methyl-2-nitro-1,1-ethenediamine M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCN(C)C(=C[N+](=O)[O-])NCC1=CN=C(C=C1)Cl
INCHI=InChI=1S/C11H15ClN4O2/c1-3-15(2)11(8-16(17)18)14-7-9-4-5-10(12)13-6-9/h4-6,8,14H,3,7H2,1-2H3
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058313
SCANS=40
75.465309 1366.074585
75.709343 1349.457275
76.208084 1446.408447
76.466202 1318.845093
78.460228 1258.779297
78.580009 1401.437866
79.516785 1302.328003
80.34919 1318.604248
83.024925 2286.040527
85.040688 7712.203125
86.447441 1402.702637
89.518562 1420.73938
97.050903 1451.651001
101.035774 32562.253906
101.037292 1806.483154
102.389999 1457.49231
104.984825 2106.62915
110.036308 12512.858398
111.99633 21775.757812
116.996201 3031.433838
119.025543 1549.736572
121.547775 1595.015991
123.514496 1520.087402
125.059982 2095.236572
127.657387 1575.767944
129.95517 1365.399414
132.979691 5737.225586
144.991089 1787.039795
151.007172 16581.931641
157.225433 1423.115723
158.731689 1479.014526
163.346512 1520.174072
164.997467 2770.925049
165.994568 2495.322266
167.002274 2131.789795
169.05426 2270.569092
172.886627 1778.508911
172.977219 1750.742798
174.165863 1550.928345
177.022827 2676.262939
177.541153 1691.815308
178.018372 2734.958008
179.002472 3053.208008
183.033783 3640.597412
184.646851 1532.098999
185.003769 2732.586914
191.026123 10580.866211
192.033768 15813.931641
193.041306 10814.629883
198.994263 1761.947632
203.014206 5302.355469
205.041641 5921.751953
206.01355 2885.323486
206.049774 37759.390625
207.021103 13625.307617
210.044739 1593.993652
220.06546 8174.585449
221.024536 13276.310547
222.080856 39409.222656
236.239853 2234.260254
244.162247 1532.943481
249.073547 1503.750854
251.070969 9891.462891
262.439789 1521.33313
269.081879 63220.917969
279.285004 1650.996216
END IONS
BEGIN IONS
PEPMASS=254.045
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Pymetrozine_C10H11N5O_(E)-4,5-Dihydro-6-methyl-4-[(3-pyridinylmethylene)amino]-1,2,4-triazin-3(2H)-one M+K-2H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1=NNC(=O)N(C1)N=CC2=CN=CC=C2
INCHI=InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058317
SCANS=884
70.003845 246.715271
74.725365 252.824051
77.65255 270.032776
85.287811 266.715057
85.999191 24820.123047
86.000511 561.685608
86.484047 246.809708
92.885658 281.303497
93.432137 289.714325
95.712517 215.064163
96.275879 264.006531
96.709457 281.458893
98.925407 261.101562
100.503563 225.727478
101.941376 251.957291
107.684593 241.729324
109.037773 225.902481
109.100983 233.304367
110.905235 241.248505
111.995857 996.720215
117.045731 413.455872
120.074455 295.724823
124.074234 245.455338
124.787483 237.767181
126.011551 1445.849854
128.034103 652.296082
145.574936 273.771881
153.022446 75320.53125
164.909042 252.21843
175.273209 275.631897
179.997025 542.628906
195.328613 295.754272
196.101913 255.563812
201.050308 275.496063
207.044556 4027.952148
210.044022 6919.461914
230.065887 256.506836
233.988083 622.810852
236.035049 279.074432
242.080521 246.973282
254.045197 158700.890625
END IONS
BEGIN IONS
PEPMASS=434.931
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix5_BA5_01_8706.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Fipronil_C12H4Cl2F6N4OS_5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI=InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058319
SCANS=575
93.45182 86.0
96.816017 68.0
131.315475 174.0
149.970917 78.0
162.584579 128.0
170.006256 553.0
179.135818 118.0
182.00441 264.0
183.018814 924.0
217.988495 892.0
235.938675 185.0
242.983215 87.0
243.990479 174.0
244.920349 140.0
245.98819 240.0
249.221024 241.0
249.960327 2380.0
252.995941 63.0
253.987289 388.0
267.992706 195.0
277.957001 1898.0
278.014679 192.0
278.989136 84.0
281.996643 359.0
287.961212 394.0
288.110107 94.0
317.275757 151.0
317.969757 4346.0
318.74527 38.0
319.963287 204.0
321.125732 218.0
329.574677 87.0
329.817413 158.0
329.95993 12113.0
332.210022 253.0
332.961914 281.0
333.2742 143.0
333.346558 44.0
348.93222 363.0
350.988983 255.0
364.93689 90.0
365.931549 943.0
398.961151 351.0
434.940216 229.0
462.452972 30.0
END IONS
BEGIN IONS
PEPMASS=470.908
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix5_BA5_01_8706.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Fipronil_C12H4Cl2F6N4OS_5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI=InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058321
SCANS=567
150.556747 252.0
170.0056 157.0
242.987808 425.0
249.960526 134.0
268.143707 187.0
277.956909 344.0
280.971954 120.0
282.001862 305.0
287.969849 145.0
317.971588 961.0
329.960052 4870.0
332.970032 298.0
347.989929 156.0
364.930634 186.0
365.938751 600.0
390.977448 129.0
398.951355 706.0
434.932098 609.0
975.845459 121.0
END IONS
BEGIN IONS
PEPMASS=681.016
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix5_BA5_01_8706.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl
INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058328
SCANS=572
72.276527 191.0
80.04277 121.0
83.558357 101.0
87.360497 42.0
93.553505 65.0
94.032616 114.0
101.142952 208.0
107.393723 111.0
108.358002 179.0
110.24353 84.0
118.108566 157.0
123.142632 73.0
126.90435 1913.0
127.119835 56.0
127.65377 85.0
131.913498 671.0
133.420013 91.0
133.56546 155.0
133.946671 137.0
136.97052 245.0
137.026413 212.0
137.134155 118.0
137.630234 137.0
139.939148 80.0
141.273163 139.0
148.700806 333.0
149.90625 169.0
149.969391 92.0
150.093491 129.0
152.0233 169.0
161.006393 219.0
167.012115 190.0
170.984268 203.0
172.428391 59.0
174.017944 347.0
179.831253 166.0
194.020645 3982.0
205.031494 584.0
207.540955 161.0
214.028442 12739.0
227.93306 98.0
232.039215 1036.0
234.03511 5524.0
234.126068 88.0
234.244263 72.0
251.367798 152.0
251.812149 107.0
252.045013 250.0
253.620056 188.0
253.65416 104.0
253.677979 255.0
253.964325 234.0
254.041763 156201.0
254.11232 150.0
254.251266 40.0
254.516266 162.0
254.561096 164.0
254.774002 126.0
255.043594 513.0
256.546906 104.0
256.808594 223.0
256.863953 43.0
256.903259 158.0
258.024353 371.0
258.242188 263.0
265.975677 121.0
271.428009 84.0
271.797607 95.0
271.921722 24420.0
274.048279 8897.0
274.60144 98.0
275.047791 142.0
277.964172 131.0
278.046539 185.0
375.958252 177.0
387.940704 212.0
388.98764 124.0
405.964142 215.0
406.969574 125.0
497.024933 173.0
556.109131 56.0
556.988708 135.0
681.017212 180.0
814.765747 192.0
END IONS
BEGIN IONS
PEPMASS=235.109
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Cymoxanil_C7H10N4O3_(2E)-2-Cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCNC(=O)NC(=O)C(=NOC)C#N
INCHI=InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058330
SCANS=1125
72.044838 32489.287109
76.033432 2112.94751
78.220329 1926.926514
78.539062 2485.62207
88.795517 2288.297363
89.476204 2342.605469
91.926003 2233.634033
92.050064 1932.575806
92.790001 1883.942993
97.448891 2170.159912
98.061066 5182.72168
99.112335 2339.184326
101.068611 2237.38623
108.082916 2194.788818
109.065331 2068.92627
109.823921 2320.863525
116.071747 472248.65625
116.07412 2962.013428
117.846771 2535.399414
123.001793 2827.762451
128.995926 2620.922119
129.484299 2288.770752
133.886871 2127.6604
136.515533 2280.920654
136.55336 2182.244629
137.799179 2270.344971
142.051178 5092.520996
142.418442 2245.243652
166.217941 2177.834229
166.993073 11341.500977
175.452194 2187.179443
194.987793 18826.222656
199.135468 2634.912354
214.99379 13804.333008
238.119476 2551.169434
259.231232 2510.677734
END IONS
BEGIN IONS
PEPMASS=716.992
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix5_BA5_01_8706.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl
INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058333
SCANS=556
94.321381 211.0
111.289886 218.0
115.528114 164.0
126.900307 470.0
127.016914 104.0
129.052887 218.0
129.273758 130.0
130.892227 169.0
146.982147 204.0
147.821121 123.0
147.851837 104.0
148.025131 192.0
167.34848 300.0
174.014481 386.0
192.044006 108.0
194.020844 2929.0
195.037521 160.0
214.028519 9674.0
215.031219 236.0
225.00386 191.0
232.038223 230.0
234.037216 2836.0
252.044998 288.0
252.974945 288.0
253.155136 114.0
253.712311 131.0
253.817444 250.0
254.041397 81695.0
255.047821 630.0
256.572754 132.0
258.026428 285.0
271.921448 14657.0
272.04657 104.0
272.924072 301.0
274.048615 9206.0
277.144897 136.0
278.855316 157.0
281.037048 146.0
291.930054 139.0
305.886719 209.0
344.998871 150.0
358.134338 180.0
378.093933 149.0
390.05777 114.0
395.035431 154.0
403.003143 134.0
405.971222 643.0
406.955566 192.0
431.983917 150.0
438.960297 152.0
448.000854 146.0
450.878326 206.0
451.852814 250.0
476.910492 112.0
492.032196 104.0
493.051086 272.0
493.825348 139.0
505.787994 264.0
544.904236 173.0
571.031799 127.0
611.040527 172.0
680.561462 99.0
681.014893 1907.0
681.217041 96.0
682.012634 112.0
END IONS
BEGIN IONS
PEPMASS=479.964
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Chlorantraniliprole_C18H14BrCl2N5O2_3-Bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1=C(C(=CC(=C1)Cl)C(=O)NC)NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br
INCHI=InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058334
SCANS=1564
70.171921 2795.068115
70.367195 2720.832764
70.843979 2346.035156
71.776566 2690.276611
72.251167 2728.957764
73.754585 2833.638672
78.899437 4008.813965
78.918396 1859386.0
78.937012 4990.959961
80.831085 3899.562012
85.605087 2507.392578
87.608498 2871.988281
90.827179 2657.145996
91.537224 2999.245361
91.694847 2514.043457
94.503052 3009.175293
95.038841 2977.292236
96.783012 3055.749023
96.818245 2664.619873
100.258865 6326.728516
101.603439 2563.323242
107.34462 2692.187256
119.476387 2941.19043
127.990814 17978.957031
127.993217 2811.181152
143.30072 2827.105225
144.940994 1605849.75
148.051834 5811.536133
157.930893 3731.634033
158.319427 3188.862061
165.940292 3564.800049
166.00676 56729.847656
188.931305 5378.251953
201.884369 5350.80127
201.962631 3025822.75
202.038193 5411.795898
202.859238 3321.483643
215.03862 3268.66626
222.12822 3031.274658
223.02832 271538.375
223.033005 4053.812012
232.027954 4947.661133
236.3992 3416.256104
251.669174 2913.366699
272.059418 4357.493652
293.02359 4236.173828
296.358307 2944.219482
298.909241 2980.716064
300.671875 3468.368164
305.109375 3124.975342
308.037323 19580.460938
312.210968 3038.205322
337.933838 5392.540039
350.757385 3083.024902
350.9664 105626.820312
386.965302 5039.891602
446.247223 3211.460693
483.708984 3283.13916
END IONS
BEGIN IONS
PEPMASS=329.107
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Halofenozide_C18H19ClN2O2_N'-Benzoyl-4-chloro-N'-(2-methyl-2-propanyl)benzohydrazide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC(C)(C)N(C(=O)C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)Cl
INCHI=InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058339
SCANS=1732
71.217468 85261.578125
77.039093 506643.09375
77.574699 76159.90625
78.743614 85028.742188
80.986748 82321.328125
82.516167 80079.625
84.808685 88184.390625
100.542259 77187.226562
105.248543 81736.609375
109.415108 76744.390625
109.797424 74182.46875
110.387177 81585.398438
111.000534 622420.9375
117.007881 93287.15625
117.046005 94594.5625
120.045425 187641.25
120.99324 738083.5
120.995453 198312.421875
121.029549 263237584.0
121.064598 823973.9375
135.079132 92058.53125
135.364288 105635.5
151.006912 120882.453125
154.006592 110706.15625
154.990662 6731199.0
161.035706 780950.125
176.108078 692712.9375
181.512009 87285.828125
193.186783 89573.960938
193.628799 82860.179688
194.996918 532079.5
201.789154 88561.851562
205.934998 82505.8125
234.458969 89468.875
241.647858 90306.640625
271.027985 159692.203125
272.035919 3868541.0
273.044281 2607540.75
308.260193 98575.4375
329.106781 38326284.0
336.834595 95791.382812
340.572449 87944.8125
END IONS
BEGIN IONS
PEPMASS=365.083
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Halofenozide_C18H19ClN2O2_N'-Benzoyl-4-chloro-N'-(2-methyl-2-propanyl)benzohydrazide M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC(C)(C)N(C(=O)C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)Cl
INCHI=InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058344
SCANS=1728
73.000252 1526.31604
77.143761 1557.313477
78.183258 1627.274048
80.019379 1346.597168
80.670891 1532.144165
81.058357 1423.680176
81.962814 1276.612793
91.318939 1348.138184
93.76088 1649.92981
106.798676 1898.214355
111.000847 3403.875488
111.607605 1520.328003
120.728905 1570.051025
120.992943 1988.454102
120.994843 2180.854736
121.029884 1692632.375
121.065567 6887.116211
122.972672 1576.602539
126.453468 1560.952637
136.246613 1468.151489
141.948441 1412.994873
142.749496 1433.044189
154.990677 43511.027344
159.163162 1551.695801
161.036102 3656.761963
168.184036 1494.403198
169.757507 1597.144165
176.10817 6148.135742
188.571564 1337.634888
190.7724 1641.573608
194.025574 1641.152222
223.055923 1533.836914
228.989777 3338.666992
231.005493 1551.648193
240.990067 2158.85083
256.98468 6660.408203
264.989777 5866.868652
272.036072 25357.138672
273.044098 17215.341797
276.990448 2129.758789
278.986389 7903.838867
284.979889 7892.450195
304.985596 5478.162109
305.002014 1840.088135
311.490143 1462.389526
318.148285 1786.014893
324.991852 3546.34082
329.106873 901447.5
329.266876 1517.901489
344.97876 7013.006836
355.598663 1759.443115
364.985474 3501.301758
365.003662 5470.680664
381.392487 1771.213989
382.935577 1681.623535
END IONS
BEGIN IONS
PEPMASS=367.203
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Boscalid_C18H12Cl2N2O_3-Pyridinecarboxamide, 2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl
INCHI=InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058347
SCANS=552
82.528824 151.0
93.773705 124.0
147.951981 285.0
148.747986 129.0
148.960236 138.0
149.058548 7237.0
149.309525 100.0
149.491135 97.0
154.200317 77.0
165.050537 230.0
189.064651 250.0
204.141037 106.0
310.129486 371.0
311.138489 91.0
331.095856 145.0
366.384247 169.0
367.198914 1752.0
END IONS
BEGIN IONS
PEPMASS=247.032
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Fludioxinil_C12H6F2N2O2_4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N
INCHI=InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058348
SCANS=1700
70.99353 70056.257812
73.614944 87521.171875
76.303444 58474.828125
76.869888 61482.414062
77.298065 60323.289062
78.827194 52338.851562
81.785019 59959.617188
85.08197 55873.488281
88.37851 57245.605469
88.513817 65275.601562
89.014435 469170.75
92.208992 69625.375
96.258842 58560.882812
114.981377 55561.804688
126.035103 2685993.75
127.03035 89871.929688
127.153343 62805.84375
132.278809 63243.832031
141.046097 65265.699219
144.045578 97921.820312
151.030319 1080215.625
152.037888 94791.390625
153.046295 1235443.75
154.030167 112430.203125
159.74231 59839.027344
160.577194 56863.894531
169.040695 809635.3125
172.020477 68525.414062
179.025208 1312163.5
180.033112 5754412.5
181.040909 6413524.0
183.036682 331299.59375
195.020172 100133.695312
197.035828 1177083.875
199.031464 1034737.25
207.019897 292264.21875
227.026428 328926.3125
227.043457 90036.898438
235.898346 66706.46875
246.924911 238243.953125
246.932281 221601.359375
247.022476 956067.125
247.032608 182163856.0
247.137085 474370.59375
262.890991 72567.023438
265.333771 67100.78125
269.780609 103181.8125
END IONS
BEGIN IONS
PEPMASS=322.106
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Flutolanil_C17H16F3NO2_Benzamide, N-[3-(1-methylethoxy)phenyl]-2-(trifluoromethyl)- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F
INCHI=InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058353
SCANS=1897
83.313423 302.183502
92.995506 310.898224
94.994263 330.41507
100.395416 308.671539
102.948746 332.488831
134.024734 18744.966797
144.97908 396.435333
144.981567 422.584808
145.027115 289510.5625
145.073929 498.356628
146.961319 359.518311
160.018463 333.799438
174.880981 292.356293
174.956131 701.205811
176.072159 1235.146484
189.016937 67469.21875
192.045914 517.275696
195.935303 320.338745
205.99321 407.726624
214.011902 456.26181
220.04068 367.43512
222.570877 337.108215
240.047104 14434.174805
240.053329 505.596436
241.993011 510.866669
255.990158 499.402039
258.313202 363.951996
259.468933 323.601227
260.052673 12699.446289
279.051605 1592.707764
280.059143 518.533447
281.987335 558.223816
300.611328 294.680634
301.994171 400.485291
320.111267 511.602905
321.981445 468.020966
322.011566 518.046204
322.106171 97915.03125
END IONS
BEGIN IONS
PEPMASS=397.213
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide M+FA-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C
INCHI=InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058354
SCANS=582
75.623543 120.0
105.074944 127.0
129.142441 99.0
130.926895 119.0
148.275497 234.0
148.784241 309.0
148.905792 119.0
149.059143 10118.0
150.060501 127.0
204.139206 199.0
294.136505 183.0
349.465271 232.0
349.623169 266.0
351.016052 155.0
351.207153 10642.0
352.167999 178.0
END IONS
BEGIN IONS
PEPMASS=462.944
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Fluazinam_C13H4Cl2F6N4O4_2-Pyridinamine, 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F
INCHI=InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058357
SCANS=628
123.047623 123.0
130.992355 175.0
155.768143 70.0
184.581833 127.0
201.031723 160.0
202.817169 103.0
204.347488 63.0
206.870407 217.0
222.141113 93.0
232.208725 292.0
237.440399 171.0
274.009949 183.0
304.974701 160.0
306.973755 82.0
311.170074 98.0
334.97818 526.0
337.96521 160.0
339.973846 247.0
353.936432 164.0
353.98761 146.0
365.937592 236.0
366.956696 83.0
368.967621 133.0
369.950836 712.0
373.958344 97.0
377.986816 116.0
379.966064 731.0
381.987488 247.0
385.940369 250.0
386.958038 690.0
392.99173 230.0
397.97818 6796.0
415.942413 18042.0
416.955811 146.0
426.578033 173.0
426.960419 195.0
462.945862 5805.0
END IONS
BEGIN IONS
PEPMASS=341.026
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Pyrimethanil_C12H13N3_2-Pyrimidinamine, 4,6-dimethyl- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1=CC(=NC(=N1)N)C
INCHI=InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058358
SCANS=1805
70.242233 313.39267
72.313835 279.814453
76.562538 273.158661
80.038231 300.365326
80.955841 263.311859
92.99556 3929.714844
96.061867 331.43866
103.682373 396.177429
108.990814 1125.365601
111.996147 77453.195312
112.985802 618.158936
114.233383 374.55957
116.995903 516.545593
118.200378 319.236816
121.382072 302.315247
123.439339 304.055542
128.721207 293.24649
128.995926 335.796295
130.897537 281.431244
141.091019 302.393982
142.992889 639.917114
144.916595 328.521942
146.824539 326.396729
154.642181 324.637268
154.992996 2405.884521
155.986099 15856.251953
166.993057 1243.193726
169.027176 311.219177
170.987793 445.607056
178.992813 548.065918
186.999069 424.189514
190.169617 393.592773
190.993164 489.566193
192.989578 737.311035
194.987915 459.974304
197.002365 1139.467529
204.989304 8203.842773
205.008926 1187.636963
205.069504 400.024628
206.987442 589.875977
207.005814 311.930756
210.314255 338.086853
212.997665 1781.320068
214.99379 1772.285278
216.989792 9890.202148
217.009598 460.099884
221.00206 497.67984
222.999863 573.539246
224.861664 1475.318115
224.996048 485.332184
228.022537 5528.91748
228.989792 1327.19165
229.07692 301.16571
232.231781 324.279633
232.984711 527.390747
233.003265 1705.244751
234.99884 361.213104
236.995789 5585.973145
240.991867 1946.057617
241.008728 718.036865
244.984909 451.454468
246.818268 322.697418
250.994583 1225.663696
251.075699 1974.68335
252.990311 8216.430664
254.98671 11023.587891
255.006226 503.822968
256.984711 633.944031
257.002289 1364.832764
260.980011 1464.522949
260.998291 2589.915283
261.015015 317.165192
268.851044 671.967773
269.265472 338.84964
271.000549 708.945007
271.126495 285.793701
272.979034 1341.746826
272.995911 4493.916016
273.016479 407.266541
276.181122 300.489136
280.984985 9493.414062
281.003906 2682.179199
281.021881 526.727417
283.048096 385.502258
291.247559 352.786163
292.984375 1298.502197
293.002228 659.17804
300.99115 10034.841797
301.010559 2633.195557
307.725769 300.082489
312.24765 328.614716
312.841217 488.85022
313.827637 302.160156
320.978027 6199.258789
320.99704 9032.280273
321.017731 693.987122
340.984375 3178.500977
341.003387 7485.448242
341.026062 42703.347656
353.245911 347.590118
END IONS
BEGIN IONS
PEPMASS=505.11
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N
INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058362
SCANS=630
83.74292 227.0
102.032654 597.0
112.098534 109.0
112.533958 185.0
115.0317 247.0
116.034981 169.0
116.060135 187.0
117.044144 795.0
137.017044 278.0
141.043777 1755.0
145.858398 89.0
146.022079 169.0
148.485184 159.0
149.258011 203.0
153.889435 164.0
156.72261 85.0
157.023895 310.0
163.945999 139.0
165.329651 72.0
171.042923 230.0
171.687454 119.0
174.15062 66.0
176.032547 179.0
199.045044 466.0
214.064865 840.0
218.055832 196.0
232.062515 276.0
234.066772 314.0
242.071152 124.0
253.069016 89.0
272.086975 769.0
274.090302 1000.0
275.088989 168.0
282.086853 444.0
285.065704 2503.0
288.346375 62.0
299.648041 132.0
300.0755 515.0
301.179138 112.0
301.355377 99.0
301.846741 228.0
301.900513 146.0
302.09201 57633.0
302.739441 144.0
302.950592 97.0
303.084625 166.0
304.971924 62.0
305.46405 98.0
328.071594 1681.0
369.12738 191.0
387.917145 58.0
END IONS
BEGIN IONS
PEPMASS=367.203
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Boscalid_C18H12Cl2N2O_3-Pyridinecarboxamide, 2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl
INCHI=InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058363
SCANS=1872
75.195053 2241.131836
80.251228 2602.928955
80.252075 6074.421875
80.357712 2320.133789
81.410095 2297.089111
85.198029 2196.108887
87.589439 2075.885498
91.663826 2099.308838
93.034203 3103.682617
95.133377 2158.416992
100.706223 2490.367676
105.070824 748039.25
106.042137 4600.963867
112.997765 24594.167969
114.869766 2437.889893
116.612114 3121.850098
117.4114 2086.983887
119.379189 2158.495361
121.029228 4569.589844
121.065804 22493.4375
122.037323 2684.707031
127.019478 2508.830566
128.74472 2249.619141
131.957581 2730.789307
133.399933 2993.74707
133.724609 2217.864746
146.024979 37630.308594
146.836746 2324.977051
148.077011 14410.943359
149.011093 18497.625
149.060715 6426473.0
149.109055 18044.007812
149.202805 2222.432861
151.302155 2396.788086
154.990677 3164.311279
155.993927 3664.098633
156.987701 121953.84375
165.055725 108248.179688
184.842712 2672.688721
189.067444 2831.320801
194.500015 2395.844971
204.13945 153086.25
217.311569 3657.537109
222.999023 3575.613037
227.799805 3258.852539
238.994019 2644.94873
239.540802 2664.112793
240.990036 9957.880859
242.600052 2725.701904
258.999725 3064.980713
278.986359 4043.548828
281.129089 5631.454102
283.00174 3987.296875
292.07193 2362.934082
293.210388 2672.396973
295.108856 11427.65625
303.610962 2402.141846
306.982025 10112.599609
309.307556 3527.463623
310.13208 27251.755859
311.141083 68284.617188
311.36496 2441.29541
314.60022 2357.104736
320.340851 2306.781006
329.567383 2520.083252
340.641022 2425.50293
366.982758 3488.035645
367.061127 10772.131836
367.202942 1174764.625
393.244843 2962.074463
END IONS
BEGIN IONS
PEPMASS=541.087
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N
INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058366
SCANS=613
102.037117 763.0
116.036026 337.0
117.044273 890.0
141.045883 915.0
144.272629 98.0
145.022842 85.0
146.024216 152.0
148.033066 195.0
149.167297 131.0
149.584457 119.0
149.924408 185.0
152.220535 119.0
158.021347 193.0
165.089233 134.0
171.038208 171.0
176.022781 120.0
178.913055 285.0
181.239578 172.0
199.056732 123.0
201.039413 239.0
202.992416 164.0
210.956985 110.0
214.066574 356.0
215.031891 233.0
232.054443 92.0
234.082397 687.0
239.011551 168.0
242.070908 143.0
254.073746 422.0
258.051208 88.0
268.996338 140.0
272.089478 299.0
274.093109 330.0
285.065857 2489.0
299.768066 128.0
300.07663 509.0
301.091949 217.0
301.527618 199.0
301.808105 106.0
301.927643 88.0
302.09201 73755.0
302.159241 249.0
303.086914 384.0
304.815948 99.0
328.075439 1964.0
337.003784 92.0
362.123932 153.0
370.968048 157.0
371.122345 155.0
371.821289 84.0
372.004761 126.0
400.467987 240.0
415.023926 159.0
416.977631 268.0
419.983673 121.0
435.003296 158.0
440.013092 185.0
454.02179 119.0
455.00882 102.0
473.026672 182.0
479.983398 93.0
505.071136 159.0
505.115387 1877.0
541.044373 110.0
541.090271 155.0
541.571838 148.0
630.732971 111.0
END IONS
BEGIN IONS
PEPMASS=300.057
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Triadimefon_C14H16ClN3O2_2-Butanone, 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl
INCHI=InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058367
SCANS=1776
70.302773 4157.065918
70.630943 318.202515
73.378426 311.469147
75.110245 312.158325
76.015495 322.980774
77.430061 310.028564
78.33577 344.904449
84.750015 382.645325
86.16243 329.541321
89.369507 353.683868
91.468521 312.408417
91.604546 331.224243
97.198883 303.966888
98.191048 404.364594
99.938492 330.581512
101.496422 324.693237
108.990799 377.570404
118.232361 368.724701
130.620239 315.189178
138.983185 648.020386
155.986084 554.081482
159.380981 340.312683
164.758972 337.251129
166.978302 3149.577637
167.986237 5330.525391
174.959946 3519.610352
176.523972 332.260468
180.99411 603.236267
182.220261 310.342987
182.973282 1948.418091
185.084991 4187.558105
187.94249 434.055511
188.227539 353.618225
191.996048 759.776611
194.001831 795.567322
195.009872 4326.125977
200.108551 406.334076
201.947021 11376.140625
202.950455 12839.874023
207.009308 344.374115
212.002289 379.256866
212.071854 1749.997559
213.080231 4430.435547
213.215988 344.05188
218.782883 363.18808
219.991135 599.544922
220.017441 684.107239
221.025421 17009.701172
223.119904 368.366943
228.103424 1327.268311
233.988068 494.837982
234.203796 1611.129639
239.996872 532.868958
248.04866 6927.643066
249.056717 72495.773438
256.097961 355.05014
260.00293 614.82605
263.964691 653.574707
264.068451 2513.075684
264.079651 456142.6875
264.192657 526.600342
266.899567 444.593781
279.990234 834.63147
280.010223 576.51001
299.916656 561.995605
299.980713 363.804688
300.057068 390160.6875
300.192749 481.738037
END IONS
BEGIN IONS
PEPMASS=551.116
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide M+FA-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N
INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058373
SCANS=655
102.035988 188.0
116.038025 1117.0
117.044464 884.0
141.045273 216.0
144.585495 263.0
146.921158 282.0
150.472549 223.0
152.028793 203.0
152.613739 142.0
155.048813 223.0
156.051834 351.0
162.062134 289.0
171.039276 349.0
171.638626 388.0
199.045197 1159.0
213.062531 160.0
214.061386 310.0
232.078674 152.0
234.072418 716.0
242.078552 340.0
247.066757 152.0
252.058212 212.0
254.079865 332.0
255.08194 128.0
262.073181 324.0
264.043976 141.0
270.068909 163.0
272.069672 364.0
274.082092 1044.0
275.094208 258.0
284.068787 126.0
285.063721 2648.0
285.885254 233.0
300.053406 138.0
300.113434 170.0
300.612701 159.0
300.948212 115.0
301.079376 193.0
301.735168 187.0
301.885315 169.0
302.091614 90833.0
303.087006 118.0
328.034698 167.0
328.072876 3391.0
335.006317 131.0
388.991577 112.0
405.005676 104.0
407.023987 193.0
444.96582 211.0
450.012756 173.0
466.993988 109.0
471.021942 194.0
472.998688 180.0
505.11972 1416.0
775.556824 197.0
END IONS
BEGIN IONS
PEPMASS=917.49
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Avermectin B1b_C48H72O14_(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside M+FA-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C
INCHI=InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058377
SCANS=701
81.038612 143.0
83.0495 242.0
83.810188 194.0
84.02314 671.0
85.029549 1088.0
96.017845 274.0
99.2379 142.0
108.992432 167.0
110.038795 162.0
119.051979 303.0
121.028343 196.0
123.039864 183.0
131.0466 166.0
137.054504 210.0
137.09227 152.0
147.041702 171.0
154.050919 157.0
155.06163 163.0
159.038528 240.0
165.017548 154.0
170.072891 185.0
171.078308 211.0
179.070099 207.0
179.263229 403.0
180.987061 169.0
183.079575 161.0
184.055054 160.0
188.084488 161.0
188.696671 257.0
197.102463 405.0
200.131882 124.0
217.122101 234.0
223.077896 822.0
227.030716 137.0
227.070862 157.0
227.116226 203.0
229.108063 17308.0
230.11586 509.0
231.80249 130.0
235.111298 177.0
236.994629 167.0
243.098846 170.0
243.14035 212.0
251.137619 173.0
255.128128 574.0
260.114197 179.0
266.982697 219.0
271.135803 223.0
271.226715 306.0
291.182281 133.0
315.209686 194.0
317.203918 307.0
319.170013 224.0
323.213409 191.0
328.983185 126.0
334.187195 156.0
342.971558 267.0
345.15274 410.0
361.182831 101.0
363.158142 168.0
364.166901 124.0
364.916046 139.0
384.003693 145.0
384.1073 104.0
390.980255 121.0
394.976196 146.0
397.220001 164.0
399.23175 294.0
412.638062 166.0
426.006653 102.0
429.198883 98.0
431.243622 119.0
443.224274 2327.0
444.229187 289.0
455.285706 210.0
477.553711 107.0
483.281647 169.0
484.996582 186.0
490.006409 165.0
497.020172 218.0
504.985321 168.0
511.22757 131.0
511.285522 637.0
521.330811 194.0
529.296509 2679.0
530.295105 118.0
530.441101 122.0
531.004517 148.0
533.015259 117.0
540.984558 279.0
544.996399 241.0
547.289551 527.0
551.979858 100.0
562.986694 219.0
565.314514 858.0
566.312561 137.0
575.266602 370.0
576.252747 104.0
594.993652 193.0
655.336853 157.0
665.01239 142.0
670.976868 175.0
689.002808 155.0
750.38446 101.0
759.411133 451.0
761.447632 223.0
761.480957 379.0
762.444092 129.0
793.01532 94.0
798.985901 163.0
811.009766 136.0
827.496216 811.0
828.503235 181.0
835.466858 3268.0
836.47522 1692.0
852.253479 113.0
853.022217 209.0
853.476135 3958.0
854.469482 594.0
856.994019 116.0
871.493652 1400.0
872.478088 173.0
917.150146 122.0
END IONS
BEGIN IONS
PEPMASS=351.208
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C
INCHI=InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058380
SCANS=1980
70.368591 18081.451172
70.470612 17161.40625
71.344765 18395.439453
73.040642 21294.34375
73.50827 18960.435547
76.884438 24345.462891
77.077919 20666.494141
77.78495 23552.931641
83.42569 22005.066406
86.917831 19978.777344
87.286789 22152.921875
88.063332 19347.443359
94.156746 20064.880859
95.025871 21685.148438
98.324776 20710.582031
98.521584 19538.035156
105.071098 6585732.5
105.07312 52310.804688
105.100716 22931.767578
105.308235 23961.904297
111.267265 44784.417969
116.090698 20727.007812
122.037651 36521.84375
123.079117 21430.619141
145.077225 74183.679688
148.077026 111825.140625
149.012497 185706.125
149.061142 52078292.0
149.1082 69855.609375
149.111221 85699.945312
154.775864 21565.4375
163.083923 21343.447266
170.653168 20278.132812
189.067413 277175.84375
196.187866 21586.259766
196.198288 25432.822266
196.891571 21240.404297
201.272202 23210.035156
204.139603 237094.0625
208.560486 26009.96875
209.974686 38234.046875
217.371613 22000.837891
240.857025 24294.712891
275.067902 26142.892578
277.135895 28575.220703
284.288635 22317.324219
288.231354 23050.494141
294.129333 37837.433594
294.137695 776780.875
295.144928 814368.875
306.781891 26249.546875
309.308868 28037.833984
351.208069 8906089.0
353.668152 23302.765625
357.565826 22581.744141
373.847748 20186.841797
END IONS
BEGIN IONS
PEPMASS=943.506
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Doramectin_C50H74O14_Dectomax M+FA-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O
INCHI=InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058382
SCANS=723
83.048401 154.0
84.022591 1269.0
85.029709 955.0
97.065849 407.0
100.933273 281.0
105.823967 99.0
107.052368 426.0
108.290024 117.0
109.029823 1058.0
110.038719 248.0
111.045212 780.0
113.022507 288.0
115.918167 253.0
116.92897 1129.0
118.618073 119.0
121.022827 120.0
123.080002 542.0
125.06662 313.0
131.08374 129.0
133.33197 326.0
134.035446 153.0
135.03952 678.0
137.058182 460.0
145.102448 104.0
146.069809 228.0
147.111206 159.0
149.066071 145.0
149.097961 513.0
151.039429 155.0
153.052826 519.0
159.079727 313.0
161.058533 348.0
165.981827 223.0
169.104568 282.0
171.11676 133.0
183.117905 226.0
185.05719 179.0
185.106812 134.0
197.097488 506.0
199.123413 150.0
201.051956 128.0
211.115005 337.0
214.061264 309.0
214.098923 146.0
216.120178 379.0
217.12233 179.0
223.075851 506.0
224.081039 127.0
225.092972 367.0
229.108185 12778.0
229.361267 172.0
230.112228 580.0
234.982635 160.0
237.148148 273.0
237.994904 133.0
241.090408 645.0
241.159088 149.0
242.095642 122.0
249.02211 234.0
254.123825 164.0
254.984344 315.0
255.126999 104.0
258.878143 290.0
260.103455 356.0
260.980438 152.0
261.1091 256.0
263.255615 151.0
281.012451 209.0
309.185333 217.0
317.158752 130.0
320.997498 147.0
329.208252 404.0
330.132904 119.0
337.138214 155.0
342.988556 130.0
345.145752 788.0
348.987946 251.0
352.009735 124.0
354.994385 175.0
361.17746 385.0
380.995941 94.0
381.230774 306.0
392.998291 278.0
399.23111 243.0
400.986755 205.0
402.981812 287.0
410.967407 147.0
412.835083 109.0
413.174438 127.0
420.028381 181.0
421.587952 130.0
431.228394 167.0
432.159943 165.0
432.270142 139.0
432.962128 104.0
443.21991 2329.0
454.971802 273.0
481.193146 132.0
503.263672 149.0
517.017151 146.0
518.003296 241.0
529.327332 207.0
537.289612 121.0
543.969788 189.0
544.97644 133.0
548.956604 132.0
554.855591 268.0
555.323181 1209.0
556.308716 406.0
556.420227 196.0
560.965454 205.0
562.975159 198.0
573.316711 580.0
575.268738 1175.0
577.987427 139.0
591.337036 519.0
592.328796 311.0
600.987671 150.0
623.348999 96.0
635.513306 147.0
653.96405 167.0
655.367065 215.0
661.897278 223.0
667.353271 277.0
679.001404 154.0
720.014954 114.0
735.396667 136.0
749.393311 176.0
766.98053 210.0
767.443237 221.0
770.983887 151.0
780.987976 110.0
785.048157 121.0
785.421509 412.0
786.410034 116.0
787.452026 117.0
788.454163 172.0
796.950684 291.0
798.982178 99.0
805.997986 338.0
826.951294 141.0
836.427917 228.0
837.054321 123.0
843.050598 112.0
843.454956 149.0
853.519104 661.0
854.523315 325.0
859.424622 100.0
861.204956 92.0
861.481567 2866.0
862.477539 1302.0
879.492065 4955.0
879.575623 418.0
880.505493 846.0
880.716797 114.0
897.505188 1725.0
898.514465 616.0
900.205872 231.0
942.963074 140.0
END IONS
BEGIN IONS
PEPMASS=387.184
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C
INCHI=InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058383
SCANS=1981
70.466843 3417.420654
70.852196 2450.181396
72.103294 2177.24292
73.54866 2537.196777
75.933235 2268.463623
77.002731 2660.522217
85.79512 2467.651611
89.603188 2571.22998
90.091713 2958.603271
95.201874 2791.682617
105.071106 13957.003906
123.588432 2970.601074
149.061157 199896.1875
161.190338 3102.484619
175.453308 2907.720459
186.592239 2662.528076
203.414551 2696.004639
216.989151 3025.671143
219.499893 3320.758545
227.595367 2878.5625
242.986786 3448.093018
263.011383 3012.951172
278.98645 3275.533203
286.945404 2923.429688
306.982117 4517.961426
313.543091 2910.487061
335.507538 3039.783203
341.020111 2604.703613
346.853821 2841.172119
349.623016 2880.469482
351.207916 133911.671875
359.542999 3294.081543
395.779205 2964.104736
408.405945 2992.67041
END IONS
BEGIN IONS
PEPMASS=462.944
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Fluazinam_C13H4Cl2F6N4O4_2-Pyridinamine, 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F
INCHI=InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058388
SCANS=2248
71.38195 42497.414062
73.577232 49279.453125
79.754906 42161.574219
88.302132 41896.109375
89.32106 54414.941406
100.250542 50814.121094
100.401382 52713.460938
114.376541 49668.253906
122.317566 48685.746094
128.239456 45254.449219
129.967117 48426.5625
130.899673 53555.945312
159.360977 47936.65625
159.505142 51662.222656
163.463913 47636.808594
164.487518 42280.722656
164.981888 47189.363281
177.69046 46427.660156
192.978775 75490.875
208.537674 48897.273438
216.978516 79132.335938
230.56488 50167.425781
239.795135 58215.90625
245.787964 47740.964844
272.652069 50787.777344
291.046112 47132.445312
302.976013 166520.1875
302.999756 50405.164062
321.974609 50086.851562
330.970825 314063.75
333.973877 105770.71875
334.982086 1808046.625
337.944305 418653.28125
337.967773 142943.3125
347.973206 227056.734375
349.968567 343458.8125
350.977875 341094.75
351.985046 262274.125
353.939636 308271.0625
357.402405 49178.421875
357.951172 495446.09375
365.939972 870185.1875
366.947113 431599.59375
367.980316 426117.0
368.974792 84863.304688
369.951599 3385887.75
370.95755 169364.1875
377.971436 651752.0625
379.967621 431178.3125
381.983124 70903.71875
385.945648 852499.25
386.954407 2191959.0
396.96933 82100.5
397.978455 11130119.0
404.951996 55066.167969
415.944061 24210776.0
416.951721 261596.578125
420.540192 50675.46875
444.52652 49439.921875
462.944275 3716336.5
487.717194 60157.09375
END IONS
BEGIN IONS
PEPMASS=919.506
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Ivermectin_C48H74O14_22,23-dihydroavermectin B1 M+FA-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C
INCHI=InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30?,31?,33+,34-,35-,36+,37+,38-,39-,40+,41-,42?,43+,44-,45+,47+,48+/m0/s1
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058390
SCANS=757
85.034248 134.0
100.933121 156.0
101.938957 179.0
109.029472 151.0
110.040298 402.0
113.098145 382.0
115.049286 137.0
120.897858 132.0
135.039154 236.0
173.048889 134.0
179.066971 201.0
185.157364 890.0
197.094849 233.0
204.982178 133.0
219.186584 243.0
221.141083 314.0
224.444107 140.0
228.723587 161.0
229.108307 6203.0
230.112747 529.0
241.077164 134.0
276.282532 181.0
282.975677 194.0
307.004669 150.0
307.163177 130.0
325.252563 166.0
334.976868 243.0
338.183533 133.0
369.997314 217.0
376.996643 140.0
390.164185 133.0
425.242401 353.0
439.25589 206.0
461.07666 108.0
491.991364 138.0
500.967896 114.0
501.986694 159.0
502.98291 179.0
505.00647 283.0
510.992706 148.0
520.997131 124.0
531.309998 1196.0
532.306335 220.0
549.317505 135.0
551.975403 121.0
560.981262 215.0
575.26178 244.0
610.956482 98.0
634.970764 233.0
652.959351 109.0
675.952026 217.0
679.002869 129.0
693.000977 147.0
693.423035 250.0
711.004456 164.0
711.406494 115.0
761.42511 162.0
762.448669 121.0
781.031616 145.0
802.523865 134.0
811.610779 129.0
829.500305 180.0
830.520752 146.0
837.483337 1431.0
855.482666 1194.0
856.505432 416.0
873.399414 205.0
873.508301 766.0
919.033203 185.0
END IONS
BEGIN IONS
PEPMASS=505.11
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N
INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058393
SCANS=2308
70.019394 38213.890625
73.349365 56972.367188
73.734612 32554.998047
73.98056 37871.414062
74.708359 41989.753906
76.415474 39458.707031
76.834908 36153.203125
78.401909 39558.707031
79.456444 35892.785156
83.414307 35489.152344
83.958199 36484.9375
84.990303 44329.847656
86.453911 38979.847656
86.524864 38672.285156
88.353691 36015.164062
89.813316 37800.519531
93.022507 40347.6875
95.057732 35542.148438
99.307983 40302.816406
102.034912 6010628.5
107.747673 40967.765625
109.813255 35153.117188
110.985306 41981.492188
115.030273 659659.0625
116.035851 47494.453125
116.038223 5479197.0
116.050667 1163842.375
117.046013 8642140.0
121.347816 36190.851562
126.035027 85099.4375
128.050583 44464.511719
131.061752 229875.265625
132.033112 50337.8125
137.021103 93572.367188
141.046112 2375978.5
141.048889 68729.445312
145.027084 513978.09375
146.024963 162229.015625
148.023209 43144.625
150.881149 44112.601562
152.031677 48691.484375
155.581726 62141.546875
156.056839 277740.625
157.02684 250328.703125
160.038132 39467.871094
166.034622 51252.492188
170.022675 63910.828125
171.042892 786142.125
176.033356 74722.546875
179.04277 188938.359375
184.787918 38210.441406
185.033585 241625.59375
199.048813 1856148.375
214.066803 1363928.625
219.057098 80244.554688
227.068619 37231.234375
227.368317 43017.542969
232.057281 208276.71875
233.064804 52817.363281
234.072891 939216.3125
235.680283 36259.136719
237.284271 39479.410156
242.072388 713921.125
243.005585 39335.992188
243.838654 38636.722656
246.05954 46234.398438
247.074051 49218.835938
252.063431 395666.65625
253.071472 41789.601562
254.079041 378271.0
258.053467 82765.976562
261.064972 82611.46875
262.079193 219253.515625
272.069824 967416.75
272.089203 78620.71875
274.085052 1897968.25
275.080933 452799.4375
280.070251 56027.007812
282.085052 314056.3125
285.064331 5342007.0
285.073425 52255.304688
300.075348 580685.3125
301.94812 80523.679688
302.077545 275597.6875
302.091248 68928760.0
302.230743 156514.671875
328.071381 2778501.0
416.121094 38663.769531
471.597473 45285.574219
500.809631 41370.320312
END IONS
BEGIN IONS
PEPMASS=493.184
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix8_BA8_01_8709.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide8_Hydramethylnon_C25H24F6N4_2(1H)-Pyrimidinone, tetrahydro-5,5-dimethyl-, 2-[(2E)-3-[4-(trifluoromethyl)phenyl]-1-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-propen-1-ylidene]hydrazone M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C
INCHI=InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058394
SCANS=524
89.11972 120.0
101.833733 136.0
124.085495 181.0
126.103798 237.0
126.26416 124.0
136.640427 88.0
139.751297 281.0
144.04361 198.0
145.025772 6988.0
147.323715 179.0
151.09523 158.0
159.047073 841.0
164.045685 323.0
164.649521 159.0
169.018173 248.0
170.012665 250.0
176.892471 144.0
177.099213 290.0
183.041046 141.0
183.837372 112.0
186.054199 326.0
189.015671 957.0
193.144608 116.0
196.035873 244.0
196.092331 211.0
198.056 473.0
200.059921 127.0
201.092148 71.0
201.878967 160.0
202.112762 189.0
210.056259 132.0
213.318878 336.0
214.717926 155.0
220.06694 184.0
228.153992 104.0
232.991989 157.0
236.039032 151.0
236.907639 160.0
237.065659 16344.0
237.109924 168.0
238.059921 1635.0
240.099792 184.0
242.123978 590.0
247.111572 205.0
255.110855 988.0
263.066284 250.0
270.12851 113.0
276.133179 9926.0
277.581055 180.0
293.583496 192.0
294.121368 1541.0
295.059784 99.0
295.152466 160.0
295.711731 80.0
295.960846 222.0
296.138702 15056.0
297.128998 209.0
298.056061 313.0
299.002167 241.0
299.294128 164.0
307.038055 127.0
315.073853 320.0
329.025299 130.0
333.073486 160.0
334.14444 429.0
335.083801 420.0
346.505096 101.0
347.147766 7614.0
353.075592 511.0
354.307068 91.0
355.090485 4193.0
355.529327 99.0
356.094025 249.0
363.093231 618.0
367.089539 231.0
368.085266 127.0
381.084442 2032.0
383.099091 6201.0
383.321564 156.0
396.104187 102.0
397.111755 162.0
399.064758 123.0
408.09671 133.0
413.008331 178.0
417.109436 316.0
437.118408 1599.0
445.159729 97.0
473.183563 289.0
476.158478 167.0
491.175537 126.0
492.397064 159.0
492.930054 121.0
493.185791 28977.0
496.753967 122.0
END IONS
BEGIN IONS
PEPMASS=541.087
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N
INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058398
SCANS=2310
71.895393 3189.169434
73.349365 5554.32666
87.959763 3058.963867
90.264709 3047.489258
90.7314 3121.837646
101.281685 3729.926514
102.034996 382700.5
108.663437 3780.15625
110.428177 3059.781006
115.030533 35923.71875
115.087296 3460.77832
116.038315 388903.71875
116.050766 65699.890625
117.046097 504878.59375
117.816422 3177.328613
126.035027 7371.547363
131.061752 22205.867188
132.033112 5292.091797
132.861572 3329.011719
134.82634 3595.326904
137.021103 14382.991211
137.872452 3535.160156
140.945663 3080.929443
141.046204 167982.421875
141.22821 4120.635742
145.027191 32862.207031
146.024963 13903.460938
146.027466 3271.241211
149.822754 3389.508789
152.03212 6932.820801
156.057266 5616.577637
156.081192 3252.534424
157.02739 17296.78125
160.037659 4197.099609
160.972153 4236.290527
170.022675 5001.258789
171.042892 70208.601562
179.042786 6622.862305
184.714676 3383.348389
185.033585 16191.039062
192.054108 3291.735352
199.04892 126848.726562
213.184265 3915.549561
214.06691 107600.898438
232.057281 16832.875
234.072998 76727.0
242.07254 43889.335938
246.075104 4285.708984
247.055649 5592.601074
250.032684 3361.036377
252.063492 21814.082031
254.078781 44869.992188
261.064972 3484.826416
262.079224 17759.546875
272.069977 71481.59375
272.089203 16934.322266
274.085022 132627.125
275.080902 25555.8125
282.085022 19111.75
285.065491 337440.59375
285.073425 6033.751953
300.075317 36689.566406
301.951843 10387.214844
302.091248 6216945.5
302.234497 9471.302734
328.071411 266440.78125
328.081329 4018.479492
360.349396 3654.344238
505.110992 38518.890625
524.079529 3900.746582
542.800659 3730.496582
END IONS
BEGIN IONS
PEPMASS=912.512
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Eprinomectin_C50H75NO14_(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2R)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 4-O-(4-acetamido-2,4,6-trideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC(=O)C)OC)OC)C)C
INCHI=InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52)/b14-13+,28-16+,34-15+/t26-,27-,29-,31-,32-,35+,36-,37-,38+,39+,40-,41-,42+,43+,44-,45+,46-,47+,49+,50+/m0/s1
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058402
SCANS=2362
70.47287 515.274414
73.087013 483.6203
75.760612 475.112579
79.055069 515.473755
80.358246 543.336548
80.787697 510.257629
81.034363 6386.875977
83.013634 780.200623
83.05011 4464.611816
84.021606 34195.917969
84.045303 786.301147
85.029388 87067.3125
85.030838 945.02179
91.028076 607.065552
93.034653 847.675537
93.187416 546.962891
94.566277 547.391418
94.621689 549.304321
95.050278 972.812805
97.029602 2416.973145
97.065895 16716.263672
104.260841 523.202026
104.720558 458.802582
104.912933 551.73822
105.563446 564.512329
107.050392 3640.13623
108.045898 5474.79248
109.029716 22188.960938
110.037659 578.458374
110.061485 25363.357422
111.045517 3731.209473
111.491676 609.764221
111.764076 583.973633
112.961884 531.95636
116.050995 725.45636
116.87986 662.853882
121.029892 2474.108398
123.045479 2500.696289
124.077194 1357.783081
125.060982 758.492676
126.056526 987.080139
134.061539 2486.980225
135.045639 12519.865234
136.291138 528.07135
137.06105 4276.069824
139.31134 530.282043
141.987381 600.394104
143.050491 666.683594
148.077057 598.658875
149.031845 602.77179
152.072144 28374.525391
156.018463 602.939758
157.066147 637.851013
161.060837 1160.6073
171.081696 776.401184
172.485855 549.011536
173.060883 944.018921
176.072098 9988.049805
179.071793 1367.532715
179.087128 1319.787354
179.653946 561.835388
183.082535 764.663269
184.098236 4515.608887
194.082687 4833.083984
195.639084 540.117004
197.097397 4655.712402
199.11348 824.01886
200.535538 577.84198
201.075348 632.427795
212.991776 608.434692
213.316483 635.858948
223.076492 3020.0354
223.30658 595.507446
225.092926 840.372253
225.331772 613.974487
227.071915 634.121887
240.742783 572.114929
242.095718 679.843994
258.147888 724.046753
258.480652 587.443359
258.561493 568.140259
270.13501 89597.65625
282.749084 625.736816
287.557251 665.963318
296.151581 792.222656
312.016205 568.419006
337.144226 677.462524
401.914062 584.627991
409.374512 770.0448
410.833832 607.619751
454.168488 603.545654
455.281403 1012.101562
456.001007 634.295715
488.266815 571.09314
541.56134 712.359009
547.305908 824.931091
565.317749 4186.590332
647.052856 649.222046
689.169434 724.769043
756.464966 643.543823
888.729492 630.639099
894.499878 924.128967
916.670166 789.730835
END IONS
BEGIN IONS
PEPMASS=897.501
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Doramectin_C50H74O14_Dectomax M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O
INCHI=InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058406
SCANS=2598
76.13636 516.630798
76.621513 577.789307
76.872787 539.632507
77.398262 546.695801
81.034142 11785.920898
83.049698 13237.735352
84.021187 45853.148438
85.028969 56388.828125
93.034233 2630.560303
93.816032 544.825378
94.214645 535.911194
95.996712 553.009399
97.029152 3099.758301
97.065643 21866.158203
105.196877 592.118713
107.050125 3763.721436
107.454697 525.425903
109.029388 48492.792969
109.065605 703.025696
109.225677 536.556946
110.037384 1206.030029
111.045158 4655.51416
116.51963 545.262329
121.029579 952.807739
122.037361 750.569458
123.045151 2264.35376
123.081734 832.591431
125.06102 4167.089355
130.584534 547.893921
131.050385 668.640259
133.421173 563.192749
134.669479 545.946472
135.045273 5563.904785
137.061081 1072.723511
147.081818 682.627625
149.097015 992.321472
153.055695 3777.048828
154.536911 591.092102
156.815796 627.68573
157.065689 674.169678
157.10257 701.571838
160.865204 559.404053
171.081696 1030.820312
173.060883 794.331238
173.36795 626.490234
179.03656 527.244751
180.014236 684.519775
185.061081 971.160828
186.216263 560.563293
197.097488 2716.884033
211.112854 755.071167
214.063904 757.386597
216.276138 612.398071
220.429779 598.953918
223.077286 2437.766113
224.084885 641.237244
227.071915 857.978516
229.108063 73281.179688
236.708115 572.091064
243.906433 533.541199
248.640686 621.074829
255.1241 760.910461
271.133911 661.184692
272.887085 640.646729
279.080383 544.172729
301.159637 922.77655
317.156219 1309.147827
318.410889 695.752441
345.150574 1988.158203
357.796906 638.77002
358.608765 587.39624
361.62619 620.384827
371.306854 654.608032
421.714478 625.50177
443.222168 5790.722656
462.65155 629.517029
476.221344 631.389954
481.296295 823.190918
531.271179 628.25293
537.303955 2202.616699
545.645874 713.023193
555.310364 5313.605469
591.335022 7918.009766
599.100098 612.721375
631.967163 714.74231
639.232422 630.956604
771.02417 638.576416
853.510193 660.607544
861.477173 1218.573853
879.491089 1195.957275
909.375793 767.580566
925.132751 801.473694
END IONS
BEGIN IONS
PEPMASS=943.506
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Doramectin_C50H74O14_Dectomax M+FA-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O
INCHI=InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058411
SCANS=2594
71.138313 497.295959
76.037209 517.466553
76.249123 613.062317
81.034187 4376.065918
81.988342 567.861328
82.106247 652.654053
83.049904 7078.822754
84.021385 37384.4375
85.029182 39679.488281
85.047203 611.747253
93.034447 1327.214722
97.029381 3990.750488
97.065895 13727.9375
107.050392 2846.342041
109.029686 11072.017578
109.066147 2300.165039
111.045464 3860.336914
115.481522 569.336182
123.045479 2313.021484
123.082062 784.813904
123.823257 593.894287
125.060989 3238.11084
130.68013 672.574829
131.050751 623.792847
135.04541 5029.916992
137.061081 1390.922729
141.225861 547.79718
149.097458 934.549133
153.056046 4221.033203
171.081696 1094.472412
172.005554 559.522766
179.087128 801.307495
185.061081 1031.407959
190.897446 648.78479
192.492752 587.309814
197.097488 1054.593018
203.647293 628.801025
211.224182 563.85199
219.348831 615.506104
223.077286 766.64209
224.125473 602.928101
229.108124 86735.726562
229.114761 1054.919189
243.139542 640.528687
251.144592 821.809937
255.1241 850.29071
288.51828 660.715454
293.742218 576.470276
300.605194 686.707092
315.902252 626.437744
345.150574 923.989624
361.056122 672.316406
395.338928 682.665283
443.222931 6083.938477
482.832367 641.428772
490.82251 649.271545
508.925049 706.431519
529.027832 754.945129
537.301025 1376.019897
555.31073 6072.71582
573.323059 767.821533
591.331604 1383.726807
683.557922 688.202026
861.477173 967.736206
879.491089 876.542053
925.386414 712.60083
END IONS
BEGIN IONS
PEPMASS=219.035
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix2_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide2_Thidiazuron_C9H8N4OS_1-Phenyl-3-(1,2,3-thiadiazol-5-yl)urea M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC=C(C=C1)NC(=O)NC2=CN=NS2
INCHI=InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058414
SCANS=1108
70.966415 9583.515625
70.96727 10803.051758
70.982864 3840831.0
70.984001 18889.859375
71.990715 896601.0625
72.840889 8479.571289
74.862152 7709.653809
74.927628 10724.00293
76.529305 7802.760254
77.040993 8608.639648
79.420654 8099.840332
81.686508 8072.421387
81.870117 8061.723145
82.306442 8043.350586
82.470482 8012.317383
82.64534 8348.992188
83.010712 8696.895508
89.071709 8162.51123
99.851089 8583.772461
99.96949 19446.578125
99.97139 35583.5
99.994621 85536.90625
99.997467 17898354.0
100.024132 71216.554688
123.171402 10322.253906
148.448563 9032.558594
150.592316 8965.47168
151.253571 22934.09375
151.256226 11531.216797
159.746078 8277.481445
163.01178 9922.274414
174.124893 8296.21582
184.406021 9348.827148
188.195007 9792.426758
193.857025 10912.022461
203.147064 9821.317383
203.974197 8868.973633
214.034058 8466.057617
217.710876 8333.925781
218.988602 9902.670898
227.456863 8584.798828
229.885483 10503.183594
231.067001 7742.956055
END IONS
BEGIN IONS
PEPMASS=255.011
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix2_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide2_Thidiazuron_C9H8N4OS_1-Phenyl-3-(1,2,3-thiadiazol-5-yl)urea M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC=C(C=C1)NC(=O)NC2=CN=NS2
INCHI=InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058418
SCANS=1104
70.967255 430.357666
70.983131 152811.828125
70.999161 447.994141
71.990852 23644.919922
73.249466 356.981354
74.92746 369.458221
76.170654 340.813385
77.968903 392.087372
78.958755 1627.623657
84.604546 360.21347
85.970383 381.202515
87.211952 377.699402
92.995651 2454.250488
99.123253 459.125153
99.969475 1897.276367
99.971375 4106.630859
99.994843 6193.341309
99.997452 1402578.125
100.017372 450.722168
100.024452 5706.669922
104.995972 1773.889648
116.50045 391.765198
128.99617 575.871521
138.727417 397.456451
142.992783 547.79834
151.254868 618.38678
158.934753 551.481262
158.951324 2794.979736
160.492691 384.835419
163.719818 437.267975
164.981262 400.443665
166.992935 882.312256
170.98764 3562.101074
174.516739 468.251556
186.929916 5999.330078
186.939606 2851.648682
194.987747 4238.229492
214.258453 447.707855
214.994339 3107.392578
216.922287 1352.463379
219.034668 88266.601562
232.989594 446.900177
234.932907 694.806824
235.000381 1831.409302
239.220108 407.529694
254.939423 456.081757
254.986572 6879.1875
255.007004 586.571594
255.233124 670.189941
276.586243 415.929596
END IONS
BEGIN IONS
PEPMASS=341.039
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix2_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide2_Thiophanate-methyl_C12H14N4O4S2_ M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC
INCHI=
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058421
SCANS=1225
72.178375 300.34491
72.335236 285.186096
72.546654 323.390015
73.379143 261.791107
73.551453 277.161194
73.801445 355.033813
74.885963 331.826874
75.027542 343.996643
78.855881 329.678436
79.522797 325.269287
82.895515 334.270935
85.129608 288.157593
86.986443 447.82666
87.319839 309.63501
90.480217 334.329803
92.93679 317.232849
92.995667 577.938171
93.801537 281.753265
95.413849 302.826599
101.040131 300.91507
104.694832 329.145874
108.955154 350.734772
108.991028 432.700317
116.99614 401.052795
117.045967 15767.561523
132.056808 38514.898438
132.059692 563.988342
134.816635 304.485718
139.22435 320.665497
140.749786 706.026367
148.967926 313.280304
148.97052 726.748474
149.013214 1148.890381
149.017975 390290.40625
149.067139 1285.395996
157.052063 1396.764404
158.036316 182097.234375
158.776672 333.977539
161.693207 360.255219
166.992462 707.441711
168.729401 388.054291
168.990601 523.209412
170.987701 602.9599
174.01329 8989.220703
188.997131 556.092468
189.014999 374.637604
190.062637 62244.261719
204.990021 689.014343
209.003235 400.270599
212.734634 374.406433
212.997543 439.754944
214.994415 356.73996
216.989777 15063.50293
224.050552 1882.760864
228.98967 413.868439
230.986237 669.006531
231.948257 315.965576
232.984573 732.208191
236.995895 11885.15332
238.145477 387.26178
240.98996 1576.243408
250.693909 363.394958
252.81572 317.593353
252.99025 1491.927246
254.986771 1955.838745
257.001984 3320.415039
257.872925 343.101715
260.978882 1926.110474
260.99588 738.143494
272.978882 583.591064
272.996002 607.058899
273.016327 350.759979
277.007812 485.955719
280.984863 1423.80957
296.905792 372.40155
300.991516 2371.622314
301.009552 336.387756
308.893799 346.863617
320.97937 1380.622314
320.997101 1603.530884
333.508148 329.896515
340.987061 385.436859
341.003479 1651.762085
341.022888 449.770874
343.338928 368.188782
364.669678 384.20224
END IONS
BEGIN IONS
PEPMASS=493.184
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix8_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide8_Hydramethylnon_C25H24F6N4_2(1H)-Pyrimidinone, tetrahydro-5,5-dimethyl-, 2-[(2E)-3-[4-(trifluoromethyl)phenyl]-1-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-propen-1-ylidene]hydrazone M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C
INCHI=InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058426
SCANS=1994
77.975433 596.737549
80.050056 2348.067871
80.176567 632.362793
81.045326 7368.68457
82.679359 681.843323
84.373795 562.827576
84.983932 513.627258
94.065765 826.502502
95.061211 26375.929688
96.081665 2668.352051
98.422821 579.740662
109.356728 618.336853
110.895187 594.49469
111.003265 661.386902
111.092621 2466.891602
111.495216 662.638367
112.072548 621.084412
121.077194 37335.539062
122.803963 547.417847
124.087914 3973.822754
125.020767 1184.509521
126.103752 55850.726562
126.10611 1309.617065
129.697952 658.737732
129.700043 1347.824707
130.707306 588.983948
136.087891 2805.902832
136.311035 603.599548
142.135422 709.988281
144.056595 6261.987793
144.979401 3297.831543
145.027023 1229070.875
145.072998 2816.970459
145.075485 1016.873291
146.041214 5633.951172
147.219696 688.437561
147.483093 680.677002
150.103546 3621.64209
151.036316 1067.981445
151.098831 1304.318726
152.949661 968.006287
153.795532 620.664307
155.87149 980.576721
156.033127 1445.206177
159.042648 117006.117188
161.021942 2236.048828
163.036362 11257.921875
163.241501 1748.420776
164.031738 24829.095703
165.052139 823.542664
166.047256 5396.111816
169.026993 9577.363281
170.022446 5073.049316
170.093567 1173.653564
171.042831 2455.14624
171.068817 867.990173
173.058044 939.156006
174.956009 746.106079
175.037811 632.69812
176.088074 71466.304688
177.046158 1147.296875
177.114334 1140.307739
178.047531 3255.979736
180.057053 12643.25293
180.989395 872.846497
183.042938 12639.00293
184.037766 67015.09375
184.042511 619.705078
185.059738 7179.82666
186.053543 12890.204102
187.056549 3328.706787
188.946579 670.061951
189.0168 264896.3125
189.142578 655.101807
190.020325 3656.996826
190.835388 591.302429
191.021194 1108.092773
192.063446 1371.28418
193.083572 2348.430664
196.037918 12465.674805
196.094574 81194.304688
197.052063 3136.560303
198.040985 15771.249023
198.045624 846.556274
198.046951 845.092346
198.05368 5304.653809
198.067429 1067.71875
200.06279 78991.453125
200.068176 1051.708984
200.088364 4544.52832
200.119125 16888.925781
202.104156 5777.348145
205.738113 1401.478394
208.037827 684.97998
209.058243 7639.699707
210.054001 9967.054688
210.10379 867.969666
211.048676 17359.632812
212.069534 1173.475586
213.064606 840.870361
213.089676 809.208191
214.085266 812.711121
215.063171 804.923035
215.098907 900.957031
216.037827 690.234985
216.064178 966.301392
217.05867 32724.578125
218.053207 4332.078613
219.061584 2579.299316
220.069138 177103.71875
220.094727 3788.893799
222.040756 4665.737305
222.110077 4372.349121
222.658951 633.6745
222.923111 639.242432
224.05687 38417.382812
225.051895 7915.041016
225.064728 2273.986084
235.048904 7208.615723
235.105484 836.225525
236.044281 27228.548828
236.119171 9027.749023
236.966446 6067.675293
237.064941 2285145.75
237.160233 4407.689941
237.167175 1293.451904
237.959915 661.810425
238.059998 397122.09375
240.100739 36351.4375
242.116028 25945.599609
246.085022 1089.268066
247.105225 896.286682
249.051941 1006.006958
250.059708 1517.137085
255.111282 88477.203125
255.119064 586.544739
256.046326 1345.820068
256.108521 620.856018
256.125946 36773.269531
262.059937 2507.599121
263.054688 12178.753906
263.06781 3356.820557
264.059143 683.592041
264.075165 4702.242676
265.070343 9472.875
267.111481 2845.419434
269.128082 701.633118
270.122314 804.400269
275.067749 3722.994385
276.006836 3592.900635
276.075378 4047.155762
276.119965 6282.492188
276.131866 1568838.125
276.252747 2871.982666
277.048218 3004.557861
277.071198 2261.683838
278.077911 2640.257568
278.914398 2227.761475
279.111115 2848.066895
281.11554 958.967346
281.438843 692.199951
285.475433 685.162842
288.935699 837.042542
291.087097 1323.157349
292.650269 634.78595
293.04364 1213.696167
293.059113 2955.205566
293.126923 1194.500854
294.123108 155425.71875
295.0737 11974.243164
296.000336 752.745117
296.138 721820.875
300.076691 13304.416016
305.176178 2618.851074
306.122742 2590.684082
311.069275 818.962158
313.009003 705.062744
313.095673 977.011902
314.091248 3922.143799
315.080872 35963.101562
319.117828 1018.56189
320.121887 3920.0896
320.138214 813.209412
320.471252 811.082764
321.133636 4904.566895
323.080078 3427.702393
326.986115 1008.151367
327.061859 976.915039
330.12265 8313.455078
333.070892 2823.237793
333.134094 4048.072754
334.079315 3056.657227
334.141541 9539.84375
335.086487 24695.634766
341.332153 719.918457
342.981567 802.851868
343.086792 4316.093262
346.062927 1033.283081
347.149292 261814.796875
352.986023 833.085083
353.077148 21670.144531
355.093201 382393.1875
359.071106 700.291565
361.076965 894.925903
363.093048 41883.066406
364.983582 2612.621338
366.072357 3938.63208
366.979248 955.281921
367.080841 10226.318359
368.088684 1421.427979
381.083282 168734.078125
383.098785 479463.875
392.978241 4322.486328
392.996979 955.955688
396.094604 1007.322388
399.070496 760.228333
403.235382 775.571777
408.094604 923.805359
412.984467 3682.084473
413.004364 1060.778809
414.475159 677.52301
417.11499 3585.361328
420.094391 932.486694
421.102844 3387.52124
431.549042 644.056213
432.989746 2706.110107
433.165009 983.970032
433.199219 2211.187988
437.121246 72636.101562
439.161224 2658.863525
445.236023 632.623291
452.979248 701.878479
452.99527 852.169312
453.169067 1104.654297
455.433136 974.459656
464.316681 709.482971
465.176758 3753.018311
465.245758 1226.432983
472.984558 722.358276
473.177307 3482.503418
476.156433 4625.373047
477.425873 734.318604
492.886322 1006.767944
493.010895 914.24054
493.153717 2926.092285
493.182373 809461.5625
493.473297 709.178284
END IONS
BEGIN IONS
PEPMASS=529.16
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix8_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide8_Hydramethylnon_C25H24F6N4_2(1H)-Pyrimidinone, tetrahydro-5,5-dimethyl-, 2-[(2E)-3-[4-(trifluoromethyl)phenyl]-1-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-propen-1-ylidene]hydrazone M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C
INCHI=InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058430
SCANS=2000
72.183983 1196.257812
75.005913 1384.678833
75.577415 1438.997681
75.876038 1300.775269
82.601097 1392.95813
91.261093 1452.751465
94.416267 1548.498291
95.993202 1290.069092
98.562958 1393.844971
100.140732 1582.846436
100.990898 1593.261841
101.818794 1612.908325
105.979851 1344.943481
109.430138 1424.351318
112.706726 1441.275024
112.733688 1436.400879
121.351082 1724.014771
131.575363 1336.961304
131.837006 1362.391357
137.72374 1430.853638
141.738235 1488.765015
145.027237 39316.804688
148.258057 1399.063843
148.329575 1473.872192
159.042877 6110.141602
163.24321 1644.957764
168.940292 1681.36145
173.126877 1363.827515
176.495209 1707.431885
177.371414 1382.807251
182.226822 1545.571167
184.569061 1410.103516
189.017075 2288.869873
196.094238 2365.968506
216.590378 1432.708862
219.085739 1463.419678
219.104187 1697.113037
219.945663 1629.630249
220.069489 2801.007812
237.065247 67899.21875
238.060349 10612.792969
252.850342 1631.820801
255.111694 1565.451904
276.132233 42882.425781
282.30896 1560.151001
287.440674 1778.148804
288.501007 1800.593628
294.122406 6870.633789
296.009216 1664.48938
296.138397 26432.285156
302.472839 1454.512329
343.03479 1523.536133
347.149872 7951.03418
352.983368 1945.271362
355.093811 9103.581055
364.982422 2090.217285
381.083862 2586.000977
383.099121 14021.013672
388.982544 1908.498535
401.193024 1544.44043
404.996704 1942.973511
421.150574 1787.531006
448.982819 1667.929443
480.024628 2133.900391
493.182983 81309.265625
END IONS
BEGIN IONS
PEPMASS=248.002
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix5_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Clothianidin_C6H8ClN5O2S_[C(E)]-N-[(2-Chloro-5-thiazolyl)methyl]-N?-methyl-N?-nitroguanidine M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CN=C(NCC1=CN=C(S1)Cl)N[N+](=O)[O-]
INCHI=InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058433
SCANS=779
70.484657 4868.236328
72.398056 4397.430664
78.642494 5003.942871
85.999237 35022.433594
91.125984 4930.152832
92.024948 19078.367188
95.024803 161607.078125
96.684891 4993.806641
97.85347 5664.941406
98.338676 4776.803711
101.092239 4753.299316
105.757645 4658.992188
110.012215 6654.39209
110.981178 4851.683594
111.002266 615117.875
111.230286 5291.260742
113.017715 6206.6875
117.949081 5215.691406
117.952423 164842.84375
119.036331 17764.019531
122.036064 104174.695312
122.98951 11008.191406
125.005295 9643.411133
125.989098 8555.709961
131.537354 4753.619629
132.044296 21764.166016
133.052109 20840.316406
134.311462 4967.373535
135.997314 25974.339844
137.005539 10529.207031
138.013092 30837.345703
139.02092 8801.631836
139.026398 132262.625
141.012787 11421.364258
146.851135 5391.549805
148.993027 37200.746094
150.000793 509912.09375
150.00386 6075.168945
151.00824 165163.65625
157.192734 5009.054688
157.412628 5255.186035
157.710434 5143.043945
159.424927 5072.960449
163.008438 9085.204102
164.016418 6428.61084
165.024124 1191399.625
166.03212 177904.640625
167.17746 4906.07959
168.023834 130685.304688
178.615234 5293.277344
182.853668 5088.202148
184.017212 4822.905273
193.427109 4617.9375
195.022217 109545.125
202.129517 5084.004395
212.025177 84454.351562
214.537796 5514.27002
243.049667 6096.865234
248.002258 315305.375
END IONS
BEGIN IONS
PEPMASS=384.975
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix5_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Sulfentrazone_C11H10Cl2F2N4O3S_N-{2,4-Dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C
INCHI=InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058436
SCANS=1395
71.004745 8324.432617
73.66246 5071.01123
74.997383 5041.92334
76.968925 7632.808105
76.96994 193915.421875
79.957123 5372.331543
80.656296 5130.040527
85.523643 6956.206543
85.672501 63536.957031
86.999954 8619.325195
88.718575 5732.955566
91.011246 47538.59375
91.927246 11372.529297
100.006767 11245.772461
101.014656 8491.964844
102.634399 5673.820312
105.814651 5244.769531
106.034904 5576.195801
108.117287 5384.772461
108.903709 10244.90918
114.249596 5930.282227
115.188377 5324.947754
121.047569 5215.076172
125.399612 5750.80957
126.009872 11309.227539
128.026886 23779.929688
130.816605 5237.708008
137.724014 5744.347656
140.025665 20951.853516
148.033096 74691.585938
148.244263 5355.821777
148.991714 6141.91748
150.870178 6049.45166
153.022903 6743.400391
161.98671 12740.662109
162.994598 10931.240234
164.986404 8369.144531
166.98233 57381.539062
171.960571 144236.84375
174.011169 11083.897461
177.010529 8521.398438
177.981766 6875.187012
178.018372 9346.046875
179.997604 7083.334961
183.921921 6396.60498
184.039093 21275.525391
187.764847 5772.716797
189.981964 108280.953125
196.955811 28921.134766
196.968262 6310.300293
198.947662 1103389.125
199.955612 338722.3125
199.960312 7741.522949
200.963211 74473.96875
201.951065 22778.773438
202.981277 6664.234863
203.997116 37362.671875
207.971817 8063.382812
208.980331 38044.636719
209.987717 26408.632812
211.967926 21084.435547
212.963379 44903.054688
212.987335 7523.3125
213.994827 33955.121094
216.384766 7050.216797
219.961761 23285.519531
220.015915 7210.939941
221.023911 90189.828125
223.943344 5619.688477
225.958694 429800.75
230.209122 6280.376465
231.000473 172103.921875
231.006332 7473.368652
231.008835 10055.717773
238.966034 6185.953613
239.973953 591154.75
244.956665 115948.46875
250.516235 6377.433105
250.521881 6582.783691
255.99646 44937.972656
257.000641 39659.378906
257.97522 5556.72168
260.994995 6784.641113
266.984589 48682.277344
270.013031 25242.662109
271.02063 11920.349609
278.978668 35652.726562
286.991455 20810.607422
298.729218 5932.508789
299.00119 184304.796875
301.030762 10076.424805
305.989655 1055662.25
306.439484 5206.05957
306.997375 4495998.0
323.142273 5096.088867
334.979034 276200.09375
358.147003 7296.118164
364.968658 54990.761719
384.776031 10791.613281
384.974792 8220535.5
385.179077 20596.505859
388.620514 6220.858887
409.127106 6186.416504
END IONS
BEGIN IONS
PEPMASS=394.975
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix5_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Ethiprole_C13H9Cl2F3N4OS_1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfinyl)- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N
INCHI=InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058442
SCANS=1667
71.453072 15713.793945
71.554443 11601.032227
76.006546 6290.123535
77.014259 11219.464844
78.126572 5909.509277
82.617233 13528.495117
85.965149 6243.682617
87.434921 6700.501953
88.006538 11511.164062
101.750778 7500.167969
102.94899 12011.066406
103.031525 6137.314453
108.713425 5816.304688
113.014847 34059.441406
122.513794 6727.040527
126.021278 6222.617188
143.005447 12276.857422
144.991501 6688.831055
146.938934 25693.566406
148.799133 7443.833496
148.991287 14788.831055
150.003845 127788.304688
155.318848 6254.387207
162.156479 6115.75293
163.008911 8924.480469
163.011902 132359.796875
169.562042 6365.530273
170.010071 792528.125
176.104843 6105.678223
180.998169 6958.575684
182.010025 329103.75
182.013519 9024.106445
183.017914 1819503.625
183.432541 7000.913086
186.929932 7498.660156
190.928696 26189.169922
198.988266 12415.641602
206.628464 6584.129883
208.958923 43040.300781
210.782974 7482.229492
212.949738 40544.539062
214.990036 28532.582031
216.979263 38188.253906
217.986984 1417666.5
218.009903 9653.844727
218.994827 281380.34375
219.781616 7937.714355
221.305435 6136.003906
223.983871 14379.844727
226.98996 11805.854492
229.95256 7302.934082
233.981323 218657.21875
234.947571 10357.594727
235.955963 8516.821289
238.043655 6704.057129
239.777512 6849.421387
242.984955 42022.246094
243.989532 533661.375
245.981659 87098.523438
246.551804 6627.95752
246.989456 190671.484375
249.295547 7955.008301
249.958633 4436954.0
250.620621 7554.106934
253.986771 69863.625
255.990158 6968.12207
261.958527 1728543.75
261.966583 12576.884766
262.952698 12062.901367
265.136108 6696.520996
267.989624 341298.5
271.984894 76675.546875
275.9505 7878.578125
277.953857 1868266.625
278.962097 121996.085938
281.99295 317086.8125
283.000824 79520.046875
287.962372 218475.921875
289.514435 6717.912598
303.957458 121247.71875
313.964783 1310695.5
313.975311 13418.967773
317.959991 13629.739258
317.96936 502677.1875
329.960754 4566966.5
330.967926 3892448.25
336.439178 8153.889648
348.934143 7725.524902
358.998749 14703.959961
365.936249 78679.710938
366.944489 25583.904297
371.084625 7347.831055
401.606567 7812.628906
END IONS
BEGIN IONS
PEPMASS=430.952
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix5_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Ethiprole_C13H9Cl2F3N4OS_1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfinyl)- M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N
INCHI=InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058444
SCANS=1661
70.720016 306.271332
71.388535 296.633087
72.030617 286.94278
73.205994 286.707184
75.224472 278.864288
75.586723 312.628204
76.949249 527.073547
79.195114 310.457825
82.96183 328.960724
82.963089 349.816284
88.006561 657.476013
92.669525 332.9104
92.995735 591.0672
96.987022 339.314697
106.846352 340.474121
108.990837 561.717834
109.422478 350.97879
111.576317 351.020599
112.957626 363.380707
112.985817 666.38269
118.995392 397.438263
120.939651 873.682861
120.962364 606.923889
128.386642 327.164581
129.66655 346.309662
132.990982 629.416016
133.349945 379.187012
136.985779 565.865723
144.332199 408.146698
146.961456 3396.911621
146.96431 321.386139
147.60434 397.255035
148.95726 2010.5271
150.00386 862.266724
158.951523 644.669312
164.927658 1471.082397
170.010132 18207.294922
174.956207 10502.787109
182.010071 1778.276367
183.01799 13210.087891
185.046173 368.185944
192.989609 402.841736
194.987946 552.873962
196.98732 447.908508
204.990173 447.424927
205.51944 353.537781
210.537231 353.376068
217.987015 7204.227539
218.582809 344.590912
218.988754 569.424255
218.994904 2509.99707
228.989822 1642.117432
233.98201 4321.554688
234.982651 390.82782
238.897766 2272.639404
240.990128 645.503662
243.989609 4664.467773
244.98494 461.216034
245.003128 349.759827
246.98938 2585.675537
246.999268 2692.659424
249.95874 44015.621094
249.966202 644.823608
250.897461 6212.040039
256.984741 638.842529
258.999817 665.335449
261.952545 586.904297
261.958527 5514.587402
262.994202 400.761383
264.989838 814.828552
266.987549 719.481079
267.005127 1354.565918
267.989685 2225.03418
276.990509 598.170776
277.953918 17061.384766
278.915771 516.870605
278.962158 748.700195
278.986481 1442.834717
281.992676 2453.583984
283.000732 1952.612427
284.97995 490.75882
287.962646 2649.507568
294.887939 4381.314453
294.981598 678.853577
300.99118 611.678772
302.98703 2420.771729
303.006073 498.164581
303.957611 1329.990967
306.982147 1724.251587
307.0 584.365967
310.995392 1678.21521
313.964844 16486.335938
314.987091 557.759155
317.969513 8256.917969
321.985626 411.198486
322.994995 586.327271
326.987823 772.132751
329.949493 771.505676
329.960846 64641.714844
330.968018 78779.40625
330.983734 2241.112549
331.002289 1393.657715
340.984314 1890.954712
342.981903 666.325806
342.999969 569.076355
346.993286 506.994354
350.987549 3814.984619
351.006866 478.494965
358.998932 4701.304199
365.938202 671.419434
366.942902 362.386963
370.977966 558.202087
370.992889 2678.493408
371.01355 775.513184
377.649384 387.391144
390.980469 5939.486328
391.000275 2509.248779
394.975861 4185.70752
410.987671 2409.095947
411.005737 624.764099
413.00473 443.602997
426.910217 431.9758
430.978149 455.759003
430.995117 2951.574463
431.014221 655.931519
431.031189 378.737579
END IONS
BEGIN IONS
PEPMASS=434.931
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix5_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Fipronil_C12H4Cl2F6N4OS_5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI=InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058449
SCANS=2023
71.129341 62533.09375
71.452934 117434.03125
75.572845 81657.828125
76.298401 73017.648438
77.013947 88598.101562
84.990173 1136207.75
95.978416 79247.875
98.352539 94049.476562
101.640862 62039.726562
101.83432 73882.851562
113.014572 479419.53125
117.713699 75133.679688
125.541924 75949.5
135.915359 81883.257812
143.005051 415782.21875
148.259247 70131.195312
148.991302 310510.34375
150.003387 741824.9375
150.799454 77109.460938
159.610291 75735.460938
162.003342 79094.875
163.011459 1453983.625
165.581512 74037.21875
170.010071 3990656.0
176.897781 81388.148438
176.901688 91454.320312
181.369476 68150.890625
182.010025 3273103.0
183.017914 18072074.0
190.975647 83068.335938
196.294159 88191.382812
208.958221 700610.625
210.379364 72859.789062
212.761246 71487.585938
212.949707 553884.5
214.990051 98622.390625
216.978516 439462.8125
217.987015 6331920.0
218.009918 302613.3125
228.944611 91019.382812
229.993103 84801.203125
231.597794 72696.039062
233.981308 1095011.0
240.944855 85790.1875
242.98497 367990.59375
243.989548 7089484.0
244.921265 140129.0625
245.981796 85504.085938
246.243652 72277.921875
249.852798 90048.28125
249.958649 54523796.0
253.98671 1841491.75
255.990173 129928.273438
260.951019 73493.6875
262.952698 132029.390625
267.989655 3596462.25
267.996948 148336.515625
271.440125 81216.992188
271.984955 94511.421875
272.251099 74439.507812
275.961395 138795.90625
276.945679 75252.921875
277.953857 22179166.0
278.996368 337341.90625
280.957153 1755865.75
281.992981 7779711.0
283.000671 91432.59375
285.654175 70530.046875
287.962341 2148655.5
303.957581 139566.609375
305.026031 80156.710938
317.969421 14971384.0
317.980164 111183.367188
321.702148 82858.757812
329.798859 106187.132812
329.960785 62333000.0
332.964508 370246.0
348.934174 98972.882812
350.643738 82473.554688
350.988098 411251.4375
364.929291 326540.09375
365.936493 2828382.5
398.955414 968542.6875
399.101044 94786.90625
434.932281 655218.25
END IONS
BEGIN IONS
PEPMASS=681.016
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix5_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl
INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058452
SCANS=2024
70.740021 21682.082031
73.194984 18232.501953
74.981514 23073.431641
78.985428 44807.089844
79.063889 20155.138672
79.956947 24126.513672
81.176331 19206.537109
94.600281 20142.888672
95.333923 23278.902344
95.777817 21738.179688
95.96859 23497.080078
97.476707 20909.640625
109.497665 22004.345703
116.99588 92605.476562
119.110863 20338.378906
124.931381 19946.136719
125.730911 21651.703125
126.905174 4343185.0
127.692604 24890.357422
133.032791 226389.109375
134.65239 20893.042969
145.017151 21799.037109
174.016022 821836.4375
175.731339 21032.904297
181.257706 23175.34375
181.715729 20977.169922
185.022232 47599.914062
188.013382 26228.845703
194.022354 5025654.5
194.027466 21733.802734
205.028397 244002.734375
212.033035 29454.181641
213.945068 26007.947266
214.028961 13168095.0
232.038773 430603.75
234.034805 3231480.25
234.041534 38623.09375
237.868683 112514.351562
253.926163 28849.966797
253.932755 188309.734375
254.041397 74963928.0
254.146027 71964.90625
254.153717 108330.875
258.018066 132017.421875
262.654633 24466.994141
271.921143 11991266.0
274.047394 2236833.75
285.09967 29016.294922
306.421631 108482.9375
334.04187 26171.761719
346.916534 36039.550781
405.962524 84320.578125
479.575623 28174.949219
563.093628 26804.244141
581.203064 24900.023438
592.728577 26100.349609
649.71106 27665.408203
END IONS
BEGIN IONS
PEPMASS=716.992
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix5_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl
INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058458
SCANS=1971
78.97361 1653.981812
79.956779 1639.492188
82.784874 1828.974121
83.544716 1593.510864
83.878723 2102.197266
85.172493 1676.13623
87.49292 1863.42749
93.645157 1691.266479
110.739784 1669.57373
111.19577 1672.770386
112.149467 1605.261841
118.817024 1682.318115
121.866798 1770.824463
126.905197 201325.953125
133.032852 14933.439453
139.651947 1475.289795
151.348526 1915.750366
154.281631 1604.652954
170.192078 1603.385864
174.016037 31540.587891
179.693329 1799.194946
185.022247 3974.606689
194.022385 268782.21875
196.884369 1996.46228
201.472794 2334.945557
202.446732 1864.961792
205.028397 10015.981445
212.033051 2318.276855
214.028976 763599.5
227.798203 2115.301758
232.039551 29712.839844
234.03479 204063.703125
236.149445 3820.424316
237.868103 11998.185547
253.930969 11981.630859
254.041382 5363287.5
254.148926 12094.081055
254.154694 3122.04126
258.018066 8554.207031
271.799957 2035.369751
271.806305 2059.223145
271.92218 926992.625
274.047394 478694.4375
274.055969 3285.764404
306.421631 8603.041016
315.286621 2054.298828
405.962219 21846.640625
436.32077 2054.194092
447.176361 1886.136108
484.332703 1922.459106
607.278015 2115.66333
610.201599 1885.283936
632.82312 2318.246826
681.013611 6304.303223
END IONS
BEGIN IONS
PEPMASS=342.024
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix5_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Prothioconazole_C14H15Cl2N3OS_Redigo M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl
INCHI=InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058471
SCANS=1819
71.990753 143136.203125
72.986069 15931.84082
74.670418 12652.764648
75.724503 12540.458984
86.642189 11813.518555
87.146202 15112.969727
91.927261 13494.735352
92.643082 12909.333008
98.989372 1113589.75
99.997299 6699155.0
100.024094 20124.384766
102.928947 14248.405273
105.755836 12469.702148
108.527939 13965.160156
109.666077 12911.319336
110.036003 107279.617188
111.127708 14068.426758
111.997559 22485.164062
114.013115 277329.09375
118.041168 18756.462891
119.024933 25793.625
120.056686 58009.5625
122.036072 511130.0
123.997589 20517.410156
125.006592 146178.625
125.016548 3236929.75
134.036148 21809.953125
146.036026 115150.945312
146.038376 16063.694336
147.043732 253482.515625
147.086044 13140.582031
148.051849 21365.673828
149.925461 12643.273438
152.029037 49544.539062
152.185623 13749.112305
153.000473 23750.044922
153.013046 67550.21875
156.024017 81282.046875
158.988098 14664.501953
159.949387 12284.867188
162.18541 14888.950195
163.515976 13677.083984
178.00882 15972.186523
178.910522 12861.12793
179.426331 11844.467773
180.023941 1990491.875
181.032272 13807.030273
182.851898 14040.6875
183.004364 354331.625
183.150711 13588.404297
184.18306 12891.879883
216.00032 666310.1875
218.748413 13655.762695
219.033325 82592.460938
220.053864 20065.478516
222.825455 12763.304688
247.06488 87251.046875
250.021469 30729.103516
252.788223 12658.376953
254.84024 13795.341797
264.036957 1121122.0
266.016724 48744.914062
270.069885 17457.476562
274.075409 32066.310547
278.016479 245873.390625
306.048065 1785387.125
335.996277 16050.592773
340.618744 15602.793945
342.024384 9468700.0
342.192444 16998.355469
END IONS
|