Mercurial > repos > recetox > ramclustr
view test-data/test1_fill_xcms_1.msp @ 4:050cfef6ba65 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit 981ab05cdced6cbcbb1f13aa492e127365a4e9ed
author | recetox |
---|---|
date | Thu, 15 Jun 2023 14:01:48 +0000 |
parents | 36104baf75da |
children |
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NAME:C001 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:38.74 Num Peaks:57 216.9205 32607700 256.8215 31377637 175.0641 26780143 206.9034 26130980 254.8252 23747536 198.8647 21688594 196.8658 21390430 372.7383 19374863 258.8237 15532799 382.8218 12815572 488.6825 12267966 392.7685 10913351 316.7777 10734168 440.7322 10603010 138.9121 10186226 312.7841 10051801 434.7287 9943329 266.8652 9805546 370.7418 9765463 450.7016 8762673 324.9549 8619910 428.7834 8554675 384.8177 8311500 442.7401 8271752 200.8848 7742528 492.744 7662344 494.8953 7188793 546.6093 7177067 498.8794 6811405 500.8484 6520691 322.8157 6317648 350.9875 6150799 550.6949 6104789 426.7772 5431633 566.5977 5171811 510.763 4989757 486.7743 4886062 460.7076 4528973 484.7242 4273989 518.7415 4243468 334.849 4178412 413.2664 3965867 436.8161 3705247 502.7832 3567833 342.8093 3285552 366.8281 3253770 306.9914 3169316 268.8537 3090354 800.4451 2792137 186.1095 2675456 234.0134 2550129 462.7862 2123666 349.9455 2050695 612.6927 2005587 676.6436 1982714 351.941 1965882 148.9337 1008656 NAME:C002 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:520.25 Num Peaks:35 525.375 1073323842 310.1623 295359836 526.3783 181668883 1047.7378 150394804 551.3321 111616808 1048.7399 90978863 289.6491 46498377 312.0296 38757284 1075.1968 33352763 1049.7432 29946438 552.3348 28340614 813.5403 25060147 527.3812 23642795 309.1649 18045974 301.1565 15185412 311.1658 13124727 330.6757 12666597 624.296 11790213 1076.2004 10417953 578.2905 7578406 562.3269 7538206 1050.7453 6807767 267.2688 6103973 814.5336 5865975 1069.7158 5074652 619.3008 4742103 1216.8041 4439324 1206.3127 3738816 1217.807 3565334 1074.1979 3402288 553.3314 2609936 955.1171 2322927 1101.6535 2023916 131.1733 1971789 279.0196 1946255 NAME:C003 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:483.67 Num Peaks:26 522.3565 4089569222 523.354 1201714423 288.6414 202172046 1043.7028 144351468 1044.7068 83271854 549.3267 63300808 279.6362 29849749 1045.706 27998321 1058.1594 20718345 1071.1639 15461047 378.2093 15309961 796.9808 13576738 809.9883 12596682 265.2529 11366224 280.6546 8848921 576.2749 7386007 1059.1626 6608764 810.9916 6601055 1046.7131 6505178 797.9841 6368973 1072.1671 5096642 625.4543 4040374 379.1966 2902366 577.3074 2354251 617.2778 2323470 266.2564 1420444 NAME:C004 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:473.48 Num Peaks:24 496.34 12577588056 497.3442 3337125302 991.6726 1420557258 992.6749 763118028 498.3462 532285213 993.6787 239161906 296.147 190395687 1017.6897 168186952 482.3247 145772322 1018.6656 120599518 499.3493 68176083 1019.6555 57647644 994.6801 53549573 770.964 49250157 483.3283 36245876 275.6336 28001849 771.9675 22666873 1020.6591 12469103 783.9721 9839299 949.6233 8009033 124.1405 6517662 950.6274 3674694 784.9749 3622908 170.2437 1237313 NAME:C005 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:41.72 Num Peaks:20 337.0623 88672453 359.0443 48435582 353.0361 37061354 375.018 29159485 218.1386 14009249 417.0027 13822994 381.0261 13522755 438.9851 11307111 396.9999 10317665 454.9592 9820452 432.9764 9779399 338.0654 8770055 360.0459 5025128 418.9966 4386311 512.8989 4072570 456.9603 3774845 470.9263 3632486 572.871 3485486 440.9796 3364168 376.0216 2740193 NAME:C006 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:452.08 Num Peaks:19 494.3249 803829845 495.3278 207959661 542.3239 193323900 543.3276 55501736 1087.6715 34676828 516.3076 24092471 274.6257 21694276 1088.6773 21466528 1001.658 11852076 1089.682 9948820 290.6256 9704443 1061.6562 9417442 987.6411 7453650 1037.6578 7076912 1062.6592 5657208 484.3311 5283943 265.6196 4371245 988.6455 3739523 471.1945 2160605 NAME:C007 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:568.2 Num Peaks:15 358.2442 106872298 234.1324 59050456 188.0007 52041531 239.2372 26344305 477.2519 11827163 585.9028 8902947 357.238 7379522 426.2308 5286033 240.2407 4459744 233.1437 3922399 222.6244 3385929 186.0063 3083451 221.2257 2567396 189.0039 2523814 229.0269 867587 NAME:C008 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:429.17 Num Peaks:15 286.1443 678064374 287.1479 122889402 376.2598 104678013 393.2867 29696724 398.2416 23513763 377.263 22500000 308.126 22425844 593.2789 15955209 201.0585 12214676 475.3648 10668083 115.0544 5827739 309.1297 4382098 256.26 2558551 236.1231 1734151 444.2974 1144591 NAME:C009 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:456.73 Num Peaks:14 520.3407 5225209356 521.3439 1495548391 1039.675 296334239 1040.6772 169704741 287.6336 113569471 278.6264 17428500 997.6248 14800316 1021.6269 12502966 1067.6364 10969869 806.9648 10540710 335.1682 10461098 539.2937 5768815 807.9689 5556917 130.1826 3436249 NAME:C010 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:438.79 Num Peaks:13 468.3091 298660480 469.3122 74605200 492.3091 14962230 500.2783 12422814 470.3144 10513291 490.2906 10495863 282.1334 7996578 381.2584 6633225 298.6263 5761949 564.3067 4795194 501.282 3263594 183.0814 2981313 491.2968 2431955 NAME:C011 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:465.31 Num Peaks:13 546.3555 383799553 547.3446 131983322 184.0736 110532874 1041.6834 90837006 1042.6858 34768516 528.3083 30967171 504.3095 29428619 1066.6536 18333740 125 16887384 300.6409 12001615 529.3094 8108676 505.3163 6772098 782.9657 2439709 NAME:C012 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:39.22 Num Peaks:11 96.9225 62967962 272.7962 13679316 212.8395 8994833 404.6892 8814347 288.779 8191056 290.7977 4568865 422.7095 4562755 170.8763 4123908 420.6603 3664599 480.6509 3562470 154.8822 2030207 NAME:C013 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:39.48 Num Peaks:11 203.0531 167631100 249.0624 25609635 227.0272 16535154 264.9601 15156116 169.0486 13872724 389.1367 13765849 226.0764 9468969 506.6274 6372061 250.0554 3024291 122.0613 1727162 726.5993 1311674 NAME:C014 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:39.33 Num Peaks:11 176.0633 15979877 210.0505 15449502 390.7218 11447541 448.6698 9824962 402.7508 6210443 332.7687 6016647 452.7387 5475678 444.6803 4780956 564.5853 3917503 268.0083 1320856 632.5996 1288164 NAME:C015 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:458.34 Num Peaks:11 544.3404 1225750896 545.3439 374466023 1063.6731 134466308 570.3554 115918953 1064.6791 79612422 571.3534 37301377 1065.6812 34277415 559.3 18421012 818.9649 6824176 133.0392 2377532 592.3319 1860147 NAME:C016 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:38.05 Num Peaks:10 225.0469 59892950 152.0216 58787867 200.0631 54989442 125.9853 20256452 154.0796 17471055 117.0558 8912239 123.0133 6506577 214.0165 5828884 128.0168 3493680 262.1042 1191413 NAME:C017 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:39.26 Num Peaks:10 135.0046 68491054 308.8763 7782902 310.8765 7492963 261.0198 6541108 326.8343 5180455 251.1353 4829854 320.9624 4504376 236.9895 3334317 192.9904 3145024 262.9367 1798075 NAME:C018 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:454.48 Num Peaks:10 478.2937 332073307 502.294 203097896 479.2975 82619606 503.2971 56245739 1079.1344 12647964 396.3107 5070738 1080.1364 4163189 460.2793 3911971 819.9685 3407741 979.5825 2776558 NAME:C019 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:42.78 Num Peaks:9 114.9111 32990841 389.9726 11145004 164.9322 7431207 405.9475 5844544 447.9245 2426472 216.0284 1605907 365.9668 1446420 505.8763 1329836 507.8783 648316 NAME:C020 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:54.99 Num Peaks:9 293.0983 2422772404 294.1014 257775459 198.0937 131560403 347.0176 47407058 174.0125 36962385 295.102 32422311 638.0996 10689139 348.021 4803964 661.0894 2312323 NAME:C021 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:38.53 Num Peaks:9 156.0426 222394961 219.0263 57128369 158.0428 18805186 214.8414 9188386 243.0514 5726028 221.0125 4427671 476.8048 4253268 300.917 1014846 266.0228 865794 NAME:C022 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:39.11 Num Peaks:9 270.8003 10913935 446.6714 9101385 328.7861 5462630 466.7313 4933554 514.696 3743953 582.6038 3668915 640.5143 1982245 830.3697 1650429 816.3996 1639206 NAME:C023 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:41.74 Num Peaks:9 188.0708 86813172 205.0972 60709701 232.9318 25933446 146.0645 18564145 170.0751 7231551 286.9372 7044982 206.1002 7041628 253.1035 6018088 355.0172 4540271 NAME:C024 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:556.73 Num Peaks:9 269.2251 98997424 270.2293 21011406 95.0857 4595720 286.2294 4043920 255.2054 2246657 271.2328 1949807 213.1634 1358632 201.1645 1071554 199.1466 1069553 NAME:C025 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:480.14 Num Peaks:9 480.3242 225142434 481.3283 57405909 572.372 31453561 573.3745 10605576 975.643 9623856 339.2894 7507144 530.3239 6943908 976.6459 4287929 462.2982 1796039 NAME:C026 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:426.54 Num Peaks:9 209.1227 23179929 368.2797 23024870 344.2799 20088935 251.08 18575424 369.2898 5324942 345.2809 4025576 388.2683 3724460 252.1154 2039708 447.3136 1897988 NAME:C027 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:416.01 Num Peaks:9 512.3351 37021229 342.2643 34920216 513.3327 8866978 366.2639 4336343 386.2863 4324224 255.1628 4097834 121.0995 3144992 198.1856 2059762 389.2772 2055946 NAME:C028 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:49 Num Peaks:8 160.0625 82372331 331.0539 60780528 332.0574 6460288 629.1524 6206440 651.1352 4440552 660.0826 3422585 381.9922 2334231 682.0634 1513098 NAME:C029 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:38.86 Num Peaks:8 162.1127 308309016 184.0929 81708077 163.1147 22045846 185.0673 10137160 125.0255 4719310 496.9328 4556080 668.7844 2318264 322.132 1735238 NAME:C030 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:40.08 Num Peaks:8 285.099 18100021 98.0603 11371093 348.9972 7635486 161.0222 5114176 354.0305 3727355 570.8778 3644920 164.0967 2446073 588.8371 1855891 NAME:C031 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:494.99 Num Peaks:8 524.3373 4406739555 510.3567 277170353 511.3593 74813283 512.41 43155571 532.3395 6128954 543.8175 3281220 533.3443 1713625 253.2492 1397116 NAME:C032 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:410.48 Num Peaks:8 414.3008 67174004 432.311 48052180 450.3216 33099069 415.3041 18837411 433.3164 14051812 451.325 9279876 504.2415 3861767 434.3163 2103190 NAME:C033 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:40.16 Num Peaks:7 120.0803 58687086 86.0965 55329962 180.0807 13815076 103.0535 11371875 202.0618 5186609 121.0765 5168117 87.0961 3259767 NAME:C034 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:39.56 Num Peaks:7 166.0846 178192881 182.0634 130373801 116.0619 120691918 144.0965 108611017 157.0492 41677273 167.0832 14989742 145.0982 8354818 NAME:C035 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:37.63 Num Peaks:7 112.9034 85545886 222.8686 13769163 238.8437 5325572 280.8314 5214305 240.84 3365303 296.8089 2240176 298.8014 2106450 NAME:C036 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:37.64 Num Peaks:7 408.755 8487354 398.7404 8038976 414.7157 5404259 472.6761 3956681 474.6969 3506445 464.7339 2837872 532.6307 2766988 NAME:C037 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:38.66 Num Peaks:7 191.0391 31256068 318.9532 6922130 508.7699 6827792 364.9531 3274488 124.0559 1972246 168.0896 1964344 244.0998 1402698 NAME:C038 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:17.56 Num Peaks:7 113.9639 884114874 141.9589 178232538 158.9616 128816272 130.9667 51395622 117.9597 13415776 89.94 9040424 299.9124 1880980 NAME:C039 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:568.17 Num Peaks:7 313.2743 49761422 331.284 25330864 353.2668 14412912 314.2779 10250020 332.288 5165351 109.0936 3367194 378.7574 2750830 NAME:C040 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:387.74 Num Peaks:7 181.0835 84943549 223.1099 46655050 448.3062 12015194 211.1705 9133246 224.1132 5667427 163.086 4875483 626.3529 4834637 NAME:C041 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:453.17 Num Peaks:7 568.34 320070712 526.294 130284635 569.3431 103890431 527.2969 38181651 590.322 5188496 493.3513 4170416 538.2924 3722053 NAME:C042 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:494.9 Num Peaks:7 548.3718 57710648 506.3605 33858286 464.314 19745728 281.652 16902444 507.3635 10018492 421.2329 9340554 465.3171 4874193 NAME:C043 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:496.93 Num Peaks:7 149.0237 1046269875 121.0291 104312995 303.1553 88839098 327.2198 14111373 91.0544 7737151 583.4371 5272741 371.2241 2045984 NAME:C044 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:439.39 Num Peaks:7 415.212 83379727 437.1949 23384573 416.2152 22144229 514.3191 7670834 453.1967 6996965 438.1974 6181203 432.2384 4602293 NAME:C045 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:38.72 Num Peaks:6 204.1232 104594587 424.7473 5143002 220.0361 3822478 482.7147 3819577 526.6926 3098115 85.0374 922414 NAME:C046 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:522.9 Num Peaks:6 680.4293 23371624 1204.2998 12180905 681.433 10790523 942.6132 7409370 693.4366 6450701 694.4422 2967375 NAME:C047 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:568.96 Num Peaks:6 523.885 65066801 688.5201 14341797 524.8874 7166738 689.5235 6478555 522.8873 4794972 715.4799 3672190 NAME:C048 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:570.42 Num Peaks:6 596.8946 15091259 597.9015 7000919 762.0311 5271486 609.9019 3635412 598.909 2264745 775.5467 2217744 NAME:C049 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:548.99 Num Peaks:6 637.3061 40025984 638.3092 14899454 654.3336 5820376 659.2881 4514707 639.3125 2997621 655.3356 2193767 NAME:C050 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:562.13 Num Peaks:6 335.167 30837870 376.1936 9206685 336.1723 5451925 281.2478 1427835 665.4442 1293707 339.1624 1173554 NAME:C051 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:456.67 Num Peaks:6 299.6334 26082055 566.3211 20198673 1090.6457 6272992 567.3244 5871222 291.6451 4435338 1085.656 2558054 NAME:C052 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:478.9 Num Peaks:6 536.308 48824542 353.0562 14621952 537.3106 11482454 256.0036 7683803 297.1488 7327555 127.2741 3285476 NAME:C053 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:500.02 Num Peaks:6 468.3899 33971049 609.34 9554282 604.3847 8198417 605.413 7101524 610.3361 3888670 606.4209 1836398 NAME:C054 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:491.71 Num Peaks:6 399.2528 20584280 395.2774 12115107 313.1321 10599434 163.0757 4155052 335.1258 3732806 365.1362 2964850 NAME:C055 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:38.64 Num Peaks:5 150.9966 13505497 280.0989 11446380 148.083 6444124 258.0099 3216933 278.8998 1588478 NAME:C056 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:50.55 Num Peaks:5 315.08 444337895 316.0837 48279316 247.0975 42192032 235.0874 30725201 143.0804 9023795 NAME:C057 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:39.38 Num Peaks:5 138.05 11589913 274.8004 7399559 386.7156 5744862 504.6304 5051649 584.623 2769986 NAME:C058 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:37.83 Num Peaks:5 136.0489 91083916 400.7495 6533309 410.7787 4155900 542.6812 3135865 528.7721 2343823 NAME:C059 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:38.84 Num Peaks:5 209.0731 140532642 490.8177 16128577 208.0701 7862862 192.0572 5685906 373.9241 1194415 NAME:C060 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:521.59 Num Peaks:5 668.4305 8028504 1192.2996 4150468 669.4357 4028528 930.1118 2367648 931.117 1841159 NAME:C061 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:573.21 Num Peaks:5 265.2529 9899139 371.2519 8233366 226.6269 3415692 266.2547 1785474 701.5302 1157410 NAME:C062 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:404.94 Num Peaks:5 353.2304 32739905 277.2131 11416355 296.2306 10660434 373.2739 9818194 272.2095 7792653 NAME:C063 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:388.92 Num Peaks:5 585.271 56140774 586.2757 19804349 601.2667 3868276 587.2789 3756282 292.6357 2008767 NAME:C064 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:477.39 Num Peaks:5 518.3223 174628688 519.326 47361590 438.2983 22072874 330.04 9899883 439.3032 4759535 NAME:C065 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:484.01 Num Peaks:5 240.0999 57718485 679.4209 6413969 1201.2745 3920305 1188.7713 3552262 1057.1551 3001955 NAME:C066 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:477.61 Num Peaks:5 508.3589 85631225 509.3621 29637747 1031.6491 17237588 1032.6524 9264007 769.9668 2034350 NAME:C067 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:496.87 Num Peaks:5 556.4425 28755077 600.4695 19352534 644.4952 11254491 557.445 8575104 601.4722 6487708 NAME:C068 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:446.34 Num Peaks:5 357.2789 114727535 312.1598 48528731 358.2846 32919178 313.238 12723416 359.2915 4641654 NAME:C069 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:431.04 Num Peaks:5 327.0085 42852661 329.0054 41634508 331.0028 13141699 252.9981 5112473 328.0117 4011270 NAME:C070 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:436.01 Num Peaks:5 603.2936 12822464 621.3034 7105990 597.3036 6280556 604.2967 4096514 622.3061 2351379 NAME:C071 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:428.33 Num Peaks:5 301.2166 18169090 325.2163 7069382 343.2266 2908718 172.1645 1320296 205.1767 805534 NAME:C072 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:404.46 Num Peaks:5 352.2253 64611107 300.2174 12961057 341.2118 3403529 440.2781 3231404 318.0913 2035771 NAME:C073 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:39.45 Num Peaks:4 132.0911 149213134 105.1079 25643451 133.093 9606398 106.0882 1008121 NAME:C074 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:48.99 Num Peaks:4 367.9888 19794460 368.9907 10577331 324.0009 6981928 383.9615 6271699 NAME:C075 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:38.61 Num Peaks:4 231.0565 7541254 395.1564 6383328 377.132 4900119 107.0073 3031654 NAME:C076 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:55.64 Num Peaks:4 172.9567 33953504 133.927 12290571 92.9005 5352672 108.914 2618921 NAME:C077 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:568.29 Num Peaks:4 583.8869 36863018 749.0231 12396899 584.891 12016606 750.0278 7401510 NAME:C078 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:398.62 Num Peaks:4 316.248 46844363 340.2484 7340552 360.2746 2404874 384.2747 2390732 NAME:C079 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:385.1 Num Peaks:4 314.2328 55972011 315.2342 9937448 261.1103 8569525 338.2334 3234158 NAME:C080 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:410.4 Num Peaks:4 225.1924 28100176 226.1948 3835768 647.2353 2107218 649.2515 1886834 NAME:C081 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:367.91 Num Peaks:4 271.2061 11931733 505.1464 7616256 253.1952 3853260 283.2425 2898656 NAME:C082 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:379.79 Num Peaks:4 466.3171 7929750 430.2953 5331329 412.2849 4835668 467.3198 2167391 NAME:C083 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:469.39 Num Peaks:4 1015.672 36276276 1016.676 19226871 535.3019 10075790 207.1969 3373287 NAME:C084 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:502.62 Num Peaks:4 473.3452 10623724 517.3716 8926693 458.3479 6136032 590.4116 3279579 NAME:C085 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:505.7 Num Peaks:4 426.3579 107580438 400.339 54213917 427.3613 29338788 401.3452 13221351 NAME:C086 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:440.16 Num Peaks:4 284.1286 13622785 230.2479 7797320 417.3195 4847876 214.2533 1493815 NAME:C087 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:437.62 Num Peaks:4 476.2963 13371322 394.2904 10535151 471.7966 5456746 540.3676 4228098 NAME:C088 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:430.41 Num Peaks:4 348.9906 5939980 350.9873 5719912 426.1135 590428 428.1109 573856 NAME:C089 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:407.21 Num Peaks:4 158.1543 12609020 374.2762 3731741 391.209 1174675 159.1576 1084056 NAME:C090 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:38.56 Num Peaks:3 104.1071 417600412 98.919 34309379 137.0709 19389252 NAME:C091 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:41.11 Num Peaks:3 94.0648 29912950 110.0706 3533397 96.0453 2810684 NAME:C092 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:47.76 Num Peaks:3 195.0878 229226763 181.0711 22419168 196.0894 20952137 NAME:C093 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:43.24 Num Peaks:3 286.2015 11316338 153.0676 6096061 304.2116 3065540 NAME:C094 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:59.41 Num Peaks:3 346.0096 208562691 302.02 42982160 344.0145 12088963 NAME:C095 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:17.88 Num Peaks:3 287.8894 13522201 246.8615 7541207 305.9005 3724287 NAME:C096 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:18.25 Num Peaks:3 241.8884 9750879 259.8949 3972734 304.8923 2897534 NAME:C097 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:17.2 Num Peaks:3 111.9685 52093481 294.8639 3662077 88.9319 1738316 NAME:C098 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:520.97 Num Peaks:3 320.168 7908369 314.0269 3344905 321.1683 2715496 NAME:C099 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:513.8 Num Peaks:3 228.2326 6233400 268.2658 2396656 220.1175 1361371 NAME:C100 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:589.95 Num Peaks:3 810.6019 170332070 732.5543 29332289 733.5576 12786143 NAME:C101 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:596.5 Num Peaks:3 378.2092 6124105 663.4541 1495638 325.2922 966346 NAME:C102 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:568.65 Num Peaks:3 235.1326 4646021 236.1305 1698666 190.0013 1371611 NAME:C103 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:535.76 Num Peaks:3 263.2373 9502360 614.4833 2200287 658.51 2078188 NAME:C104 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:531.01 Num Peaks:3 466.33 13287998 467.3202 3787115 237.22 1561112 NAME:C105 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:351.57 Num Peaks:3 363.2171 20574377 364.2205 4609697 361.2015 3929265 NAME:C106 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:358.55 Num Peaks:3 288.2172 21440274 311.2052 7425805 332.2433 6088330 NAME:C107 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:402.91 Num Peaks:3 583.2564 11666865 633.2562 5502961 584.2607 4806507 NAME:C108 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:388.14 Num Peaks:3 274.2123 89701347 416.3167 18882679 284.9615 3063470 NAME:C109 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:449.77 Num Peaks:3 266.6214 6852794 361.2739 5667417 489.1806 1695863 NAME:C110 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:469.09 Num Peaks:3 454.2933 89940088 455.2967 19108220 436.2823 1402683 NAME:C111 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:475.44 Num Peaks:3 515.3077 11336664 596.2657 6107659 599.4392 1882543 NAME:C112 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:480.9 Num Peaks:3 424.3453 65681466 425.3459 16618174 448.3429 4650811 NAME:C113 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:507.69 Num Peaks:3 283.2017 5499746 261.2422 1470485 369.1252 1397276 NAME:C114 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:500.04 Num Peaks:3 111.5221 8871153 109.5218 8470191 469.3939 8286428 NAME:C115 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:498.95 Num Peaks:3 239.1464 2483711 390.3208 1535784 259.1161 653696 NAME:C116 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:455.37 Num Peaks:3 229.0895 4621754 354.2842 3818861 257.2238 2133166 NAME:C117 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:425.37 Num Peaks:3 356.2801 11507639 177.0628 3105367 245.0854 1520439 NAME:C118 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:439.21 Num Peaks:3 380.2567 13628316 382.2719 3659980 264.2696 3219638 NAME:C119 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:75.44 Num Peaks:2 267.043 3378727 244.0267 1028121 NAME:C120 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:38.24 Num Peaks:2 130.0494 15956803 239.9654 1459631 NAME:C121 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:35.65 Num Peaks:2 468.745 4564703 465.8067 2674183 NAME:C122 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:42.78 Num Peaks:2 246.1704 11953696 232.1548 11289500 NAME:C123 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:40.19 Num Peaks:2 149.9462 11520115 102.0359 2328253 NAME:C124 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:40.7 Num Peaks:2 147.0736 18882528 229.1558 16017750 NAME:C125 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:35.04 Num Peaks:2 276.896 10711749 271.9473 2149468 NAME:C126 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:36.81 Num Peaks:2 140.0669 214841376 141.0353 15611039 NAME:C127 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:17.03 Num Peaks:2 277.8643 3798476 295.8715 2325241 NAME:C128 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:317.37 Num Peaks:2 286.2016 21614042 287.2049 3344526 NAME:C129 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:520.57 Num Peaks:2 1205.3044 6938899 943.6165 3052234 NAME:C130 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:511.04 Num Peaks:2 341.2854 4773092 269.983 889010 NAME:C131 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:584.44 Num Peaks:2 111.0204 81745635 139.9881 60275297 NAME:C132 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:594.5 Num Peaks:2 241.1402 2703532 253.2523 948549 NAME:C133 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:587.56 Num Peaks:2 134.1177 233169113 135.1211 15007034 NAME:C134 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:586.91 Num Peaks:2 118.1228 927034767 100.1122 314050032 NAME:C135 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:587 Num Peaks:2 101.1156 19921503 90.0915 18125403 NAME:C136 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:586.09 Num Peaks:2 125.0745 5222472 284.3251 3483102 NAME:C137 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:567.43 Num Peaks:2 572.8946 4699172 573.9011 965749 NAME:C138 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:567.99 Num Peaks:2 571.8874 9632225 737.0252 3438536 NAME:C139 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:569.1 Num Peaks:2 467.2343 5702586 354.2721 3585655 NAME:C140 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:561.51 Num Peaks:2 428.3739 27323731 454.3894 5088107 NAME:C141 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:536.31 Num Peaks:2 333.1517 8840004 334.1551 1501440 NAME:C142 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:543.48 Num Peaks:2 383.188 14719171 384.1866 3279849 NAME:C143 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:548.78 Num Peaks:2 387.1432 12915848 407.6598 4564346 NAME:C144 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:553.62 Num Peaks:2 359.1781 45383099 360.185 9704481 NAME:C145 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:545.31 Num Peaks:2 443.3331 1151694 394.3559 432819 NAME:C146 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:551.39 Num Peaks:2 350.1838 4199726 365.2288 1932289 NAME:C147 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:563.22 Num Peaks:2 282.2792 241362345 256.2615 19433189 NAME:C148 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:548.47 Num Peaks:2 305.2468 9633582 329.249 5814756 NAME:C149 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:350.93 Num Peaks:2 130.0643 7419216 190.0865 4433780 NAME:C150 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:365.37 Num Peaks:2 490.2083 5275418 465.1226 1763287 NAME:C151 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:394.87 Num Peaks:2 328.2481 11119434 329.2519 2068394 NAME:C152 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:385.78 Num Peaks:2 427.1607 2275086 409.1497 1369551 NAME:C153 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:401.39 Num Peaks:2 107.0557 2271180 197.1612 1286942 NAME:C154 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:388.72 Num Peaks:2 239.1276 1743749 286.9585 1645545 NAME:C155 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:373.67 Num Peaks:2 507.1617 6285930 508.1657 1535734 NAME:C156 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:378.37 Num Peaks:2 777.6928 4522421 257.2254 3302868 NAME:C157 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:473.08 Num Peaks:2 534.2949 13399261 267.6425 11780168 NAME:C158 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:508.15 Num Peaks:2 380.2992 5790633 423.2518 1386850 NAME:C159 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:471.89 Num Peaks:2 304.2357 21716257 306.1523 8327492 NAME:C160 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:465.45 Num Peaks:2 295.1974 20379534 193.1239 1274413 NAME:C161 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:488.7 Num Peaks:2 667.4214 3075774 1189.7766 2040172 NAME:C162 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:471.97 Num Peaks:2 393.2201 8389493 316.6601 7221684 NAME:C163 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:465.16 Num Peaks:2 431.3157 12163271 422.3267 4962906 NAME:C164 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:474.29 Num Peaks:2 398.3268 11918127 239.1779 8236995 NAME:C165 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:477.74 Num Peaks:2 307.15 1941191 249.1858 1576729 NAME:C166 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:494.51 Num Peaks:2 355.2846 54372680 373.2951 6108864 NAME:C167 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:497.67 Num Peaks:2 474.3486 2732000 649.4483 2434649 NAME:C168 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:498.02 Num Peaks:2 539.4163 5285541 459.2569 3550909 NAME:C169 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:492.45 Num Peaks:2 732.5452 4526953 733.5465 1043642 NAME:C170 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:497.3 Num Peaks:2 451.3631 6446370 450.3586 4210116 NAME:C171 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:467.81 Num Peaks:2 185.0776 5067455 200.203 1398415 NAME:C172 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:457.02 Num Peaks:2 263.2347 3933284 615.2633 1132491 NAME:C173 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:443.89 Num Peaks:2 370.2956 41596161 371.304 9966707 NAME:C174 IONMODE:Negative SPECTRUMTYPE:Centroid RETENTIONTIME:438.81 Num Peaks:2 579.2938 6044865 330.2563 5274387