Mercurial > repos > recetox > matchms
diff test-data/similarity/fill.mgf @ 0:30e680e555d4 draft
"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 4d2ac914c951166e386a94d8ebb8cb1becfac122"
author | recetox |
---|---|
date | Tue, 22 Mar 2022 16:07:32 +0000 |
parents | |
children | ba5e9bd05d5b |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/fill.mgf Tue Mar 22 16:07:32 2022 +0000 @@ -0,0 +1,2513 @@ +BEGIN IONS +NAME=C001 +IONMODE=Negative +RETENTIONTIME=38.74 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=57 +138.9121 10186226.0 +148.9337 1008656.0 +175.0641 26780143.0 +186.1095 2675456.0 +196.8658 21390430.0 +198.8647 21688594.0 +200.8848 7742528.0 +206.9034 26130980.0 +216.9205 32607700.0 +234.0134 2550129.0 +254.8252 23747536.0 +256.8215 31377637.0 +258.8237 15532799.0 +266.8652 9805546.0 +268.8537 3090354.0 +306.9914 3169316.0 +312.7841 10051801.0 +316.7777 10734168.0 +322.8157 6317648.0 +324.9549 8619910.0 +334.849 4178412.0 +342.8093 3285552.0 +349.9455 2050695.0 +350.9875 6150799.0 +351.941 1965882.0 +366.8281 3253770.0 +370.7418 9765463.0 +372.7383 19374863.0 +382.8218 12815572.0 +384.8177 8311500.0 +392.7685 10913351.0 +413.2664 3965867.0 +426.7772 5431633.0 +428.7834 8554675.0 +434.7287 9943329.0 +436.8161 3705247.0 +440.7322 10603010.0 +442.7401 8271752.0 +450.7016 8762673.0 +460.7076 4528973.0 +462.7862 2123666.0 +484.7242 4273989.0 +486.7743 4886062.0 +488.6825 12267966.0 +492.744 7662344.0 +494.8953 7188793.0 +498.8794 6811405.0 +500.8484 6520691.0 +502.7832 3567833.0 +510.763 4989757.0 +518.7415 4243468.0 +546.6093 7177067.0 +550.6949 6104789.0 +566.5977 5171811.0 +612.6927 2005587.0 +676.6436 1982714.0 +800.4451 2792137.0 +END IONS + +BEGIN IONS +NAME=C002 +IONMODE=Negative +RETENTIONTIME=520.25 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=35 +131.1733 1971789.0 +267.2688 6103973.0 +279.0196 1946255.0 +289.6491 46498377.0 +301.1565 15185412.0 +309.1649 18045974.0 +310.1623 295359836.0 +311.1658 13124727.0 +312.0296 38757284.0 +330.6757 12666597.0 +525.375 1073323842.0 +526.3783 181668883.0 +527.3812 23642795.0 +551.3321 111616808.0 +552.3348 28340614.0 +553.3314 2609936.0 +562.3269 7538206.0 +578.2905 7578406.0 +619.3008 4742103.0 +624.296 11790213.0 +813.5403 25060147.0 +814.5336 5865975.0 +955.1171 2322927.0 +1047.7378 150394804.0 +1048.7399 90978863.0 +1049.7432 29946438.0 +1050.7453 6807767.0 +1069.7158 5074652.0 +1074.1979 3402288.0 +1075.1968 33352763.0 +1076.2004 10417953.0 +1101.6535 2023916.0 +1206.3127 3738816.0 +1216.8041 4439324.0 +1217.807 3565334.0 +END IONS + +BEGIN IONS +NAME=C003 +IONMODE=Negative +RETENTIONTIME=483.67 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=26 +265.2529 11366224.0 +266.2564 1420444.0 +279.6362 29849749.0 +280.6546 8848921.0 +288.6414 202172046.0 +378.2093 15309961.0 +379.1966 2902366.0 +522.3565 4089569222.0 +523.354 1201714423.0 +549.3267 63300808.0 +576.2749 7386007.0 +577.3074 2354251.0 +617.2778 2323470.0 +625.4543 4040374.0 +796.9808 13576738.0 +797.9841 6368973.0 +809.9883 12596682.0 +810.9916 6601055.0 +1043.7028 144351468.0 +1044.7068 83271854.0 +1045.706 27998321.0 +1046.7131 6505178.0 +1058.1594 20718345.0 +1059.1626 6608764.0 +1071.1639 15461047.0 +1072.1671 5096642.0 +END IONS + +BEGIN IONS +NAME=C004 +IONMODE=Negative +RETENTIONTIME=473.48 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=24 +124.1405 6517662.0 +170.2437 1237313.0 +275.6336 28001849.0 +296.147 190395687.0 +482.3247 145772322.0 +483.3283 36245876.0 +496.34 12577588056.0 +497.3442 3337125302.0 +498.3462 532285213.0 +499.3493 68176083.0 +770.964 49250157.0 +771.9675 22666873.0 +783.9721 9839299.0 +784.9749 3622908.0 +949.6233 8009033.0 +950.6274 3674694.0 +991.6726 1420557258.0 +992.6749 763118028.0 +993.6787 239161906.0 +994.6801 53549573.0 +1017.6897 168186952.0 +1018.6656 120599518.0 +1019.6555 57647644.0 +1020.6591 12469103.0 +END IONS + +BEGIN IONS +NAME=C005 +IONMODE=Negative +RETENTIONTIME=41.72 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=20 +218.1386 14009249.0 +337.0623 88672453.0 +338.0654 8770055.0 +353.0361 37061354.0 +359.0443 48435582.0 +360.0459 5025128.0 +375.018 29159485.0 +376.0216 2740193.0 +381.0261 13522755.0 +396.9999 10317665.0 +417.0027 13822994.0 +418.9966 4386311.0 +432.9764 9779399.0 +438.9851 11307111.0 +440.9796 3364168.0 +454.9592 9820452.0 +456.9603 3774845.0 +470.9263 3632486.0 +512.8989 4072570.0 +572.871 3485486.0 +END IONS + +BEGIN IONS +NAME=C006 +IONMODE=Negative +RETENTIONTIME=452.08 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=19 +265.6196 4371245.0 +274.6257 21694276.0 +290.6256 9704443.0 +471.1945 2160605.0 +484.3311 5283943.0 +494.3249 803829845.0 +495.3278 207959661.0 +516.3076 24092471.0 +542.3239 193323900.0 +543.3276 55501736.0 +987.6411 7453650.0 +988.6455 3739523.0 +1001.658 11852076.0 +1037.6578 7076912.0 +1061.6562 9417442.0 +1062.6592 5657208.0 +1087.6715 34676828.0 +1088.6773 21466528.0 +1089.682 9948820.0 +END IONS + +BEGIN IONS +NAME=C007 +IONMODE=Negative +RETENTIONTIME=568.2 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=15 +186.0063 3083451.0 +188.0007 52041531.0 +189.0039 2523814.0 +221.2257 2567396.0 +222.6244 3385929.0 +229.0269 867587.0 +233.1437 3922399.0 +234.1324 59050456.0 +239.2372 26344305.0 +240.2407 4459744.0 +357.238 7379522.0 +358.2442 106872298.0 +426.2308 5286033.0 +477.2519 11827163.0 +585.9028 8902947.0 +END IONS + +BEGIN IONS +NAME=C008 +IONMODE=Negative +RETENTIONTIME=429.17 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=15 +115.0544 5827739.0 +201.0585 12214676.0 +236.1231 1734151.0 +256.26 2558551.0 +286.1443 678064374.0 +287.1479 122889402.0 +308.126 22425844.0 +309.1297 4382098.0 +376.2598 104678013.0 +377.263 22500000.0 +393.2867 29696724.0 +398.2416 23513763.0 +444.2974 1144591.0 +475.3648 10668083.0 +593.2789 15955209.0 +END IONS + +BEGIN IONS +NAME=C009 +IONMODE=Negative +RETENTIONTIME=456.73 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=14 +130.1826 3436249.0 +278.6264 17428500.0 +287.6336 113569471.0 +335.1682 10461098.0 +520.3407 5225209356.0 +521.3439 1495548391.0 +539.2937 5768815.0 +806.9648 10540710.0 +807.9689 5556917.0 +997.6248 14800316.0 +1021.6269 12502966.0 +1039.675 296334239.0 +1040.6772 169704741.0 +1067.6364 10969869.0 +END IONS + +BEGIN IONS +NAME=C010 +IONMODE=Negative +RETENTIONTIME=438.79 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=13 +183.0814 2981313.0 +282.1334 7996578.0 +298.6263 5761949.0 +381.2584 6633225.0 +468.3091 298660480.0 +469.3122 74605200.0 +470.3144 10513291.0 +490.2906 10495863.0 +491.2968 2431955.0 +492.3091 14962230.0 +500.2783 12422814.0 +501.282 3263594.0 +564.3067 4795194.0 +END IONS + +BEGIN IONS +NAME=C011 +IONMODE=Negative +RETENTIONTIME=465.31 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=13 +125.0 16887384.0 +184.0736 110532874.0 +300.6409 12001615.0 +504.3095 29428619.0 +505.3163 6772098.0 +528.3083 30967171.0 +529.3094 8108676.0 +546.3555 383799553.0 +547.3446 131983322.0 +782.9657 2439709.0 +1041.6834 90837006.0 +1042.6858 34768516.0 +1066.6536 18333740.0 +END IONS + +BEGIN IONS +NAME=C012 +IONMODE=Negative +RETENTIONTIME=39.22 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=11 +96.9225 62967962.0 +154.8822 2030207.0 +170.8763 4123908.0 +212.8395 8994833.0 +272.7962 13679316.0 +288.779 8191056.0 +290.7977 4568865.0 +404.6892 8814347.0 +420.6603 3664599.0 +422.7095 4562755.0 +480.6509 3562470.0 +END IONS + +BEGIN IONS +NAME=C013 +IONMODE=Negative +RETENTIONTIME=39.48 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=11 +122.0613 1727162.0 +169.0486 13872724.0 +203.0531 167631100.0 +226.0764 9468969.0 +227.0272 16535154.0 +249.0624 25609635.0 +250.0554 3024291.0 +264.9601 15156116.0 +389.1367 13765849.0 +506.6274 6372061.0 +726.5993 1311674.0 +END IONS + +BEGIN IONS +NAME=C014 +IONMODE=Negative +RETENTIONTIME=39.33 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=11 +176.0633 15979877.0 +210.0505 15449502.0 +268.0083 1320856.0 +332.7687 6016647.0 +390.7218 11447541.0 +402.7508 6210443.0 +444.6803 4780956.0 +448.6698 9824962.0 +452.7387 5475678.0 +564.5853 3917503.0 +632.5996 1288164.0 +END IONS + +BEGIN IONS +NAME=C015 +IONMODE=Negative +RETENTIONTIME=458.34 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=11 +133.0392 2377532.0 +544.3404 1225750896.0 +545.3439 374466023.0 +559.3 18421012.0 +570.3554 115918953.0 +571.3534 37301377.0 +592.3319 1860147.0 +818.9649 6824176.0 +1063.6731 134466308.0 +1064.6791 79612422.0 +1065.6812 34277415.0 +END IONS + +BEGIN IONS +NAME=C016 +IONMODE=Negative +RETENTIONTIME=38.05 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=10 +117.0558 8912239.0 +123.0133 6506577.0 +125.9853 20256452.0 +128.0168 3493680.0 +152.0216 58787867.0 +154.0796 17471055.0 +200.0631 54989442.0 +214.0165 5828884.0 +225.0469 59892950.0 +262.1042 1191413.0 +END IONS + +BEGIN IONS +NAME=C017 +IONMODE=Negative +RETENTIONTIME=39.26 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=10 +135.0046 68491054.0 +192.9904 3145024.0 +236.9895 3334317.0 +251.1353 4829854.0 +261.0198 6541108.0 +262.9367 1798075.0 +308.8763 7782902.0 +310.8765 7492963.0 +320.9624 4504376.0 +326.8343 5180455.0 +END IONS + +BEGIN IONS +NAME=C018 +IONMODE=Negative +RETENTIONTIME=454.48 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=10 +396.3107 5070738.0 +460.2793 3911971.0 +478.2937 332073307.0 +479.2975 82619606.0 +502.294 203097896.0 +503.2971 56245739.0 +819.9685 3407741.0 +979.5825 2776558.0 +1079.1344 12647964.0 +1080.1364 4163189.0 +END IONS + +BEGIN IONS +NAME=C019 +IONMODE=Negative +RETENTIONTIME=42.78 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=9 +114.9111 32990841.0 +164.9322 7431207.0 +216.0284 1605907.0 +365.9668 1446420.0 +389.9726 11145004.0 +405.9475 5844544.0 +447.9245 2426472.0 +505.8763 1329836.0 +507.8783 648316.0 +END IONS + +BEGIN IONS +NAME=C020 +IONMODE=Negative +RETENTIONTIME=54.99 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=9 +174.0125 36962385.0 +198.0937 131560403.0 +293.0983 2422772404.0 +294.1014 257775459.0 +295.102 32422311.0 +347.0176 47407058.0 +348.021 4803964.0 +638.0996 10689139.0 +661.0894 2312323.0 +END IONS + +BEGIN IONS +NAME=C021 +IONMODE=Negative +RETENTIONTIME=38.53 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=9 +156.0426 222394961.0 +158.0428 18805186.0 +214.8414 9188386.0 +219.0263 57128369.0 +221.0125 4427671.0 +243.0514 5726028.0 +266.0228 865794.0 +300.917 1014846.0 +476.8048 4253268.0 +END IONS + +BEGIN IONS +NAME=C022 +IONMODE=Negative +RETENTIONTIME=39.11 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=9 +270.8003 10913935.0 +328.7861 5462630.0 +446.6714 9101385.0 +466.7313 4933554.0 +514.696 3743953.0 +582.6038 3668915.0 +640.5143 1982245.0 +816.3996 1639206.0 +830.3697 1650429.0 +END IONS + +BEGIN IONS +NAME=C023 +IONMODE=Negative +RETENTIONTIME=41.74 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=9 +146.0645 18564145.0 +170.0751 7231551.0 +188.0708 86813172.0 +205.0972 60709701.0 +206.1002 7041628.0 +232.9318 25933446.0 +253.1035 6018088.0 +286.9372 7044982.0 +355.0172 4540271.0 +END IONS + +BEGIN IONS +NAME=C024 +IONMODE=Negative +RETENTIONTIME=556.73 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=9 +95.0857 4595720.0 +199.1466 1069553.0 +201.1645 1071554.0 +213.1634 1358632.0 +255.2054 2246657.0 +269.2251 98997424.0 +270.2293 21011406.0 +271.2328 1949807.0 +286.2294 4043920.0 +END IONS + +BEGIN IONS +NAME=C025 +IONMODE=Negative +RETENTIONTIME=480.14 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=9 +339.2894 7507144.0 +462.2982 1796039.0 +480.3242 225142434.0 +481.3283 57405909.0 +530.3239 6943908.0 +572.372 31453561.0 +573.3745 10605576.0 +975.643 9623856.0 +976.6459 4287929.0 +END IONS + +BEGIN IONS +NAME=C026 +IONMODE=Negative +RETENTIONTIME=426.54 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=9 +209.1227 23179929.0 +251.08 18575424.0 +252.1154 2039708.0 +344.2799 20088935.0 +345.2809 4025576.0 +368.2797 23024870.0 +369.2898 5324942.0 +388.2683 3724460.0 +447.3136 1897988.0 +END IONS + +BEGIN IONS +NAME=C027 +IONMODE=Negative +RETENTIONTIME=416.01 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=9 +121.0995 3144992.0 +198.1856 2059762.0 +255.1628 4097834.0 +342.2643 34920216.0 +366.2639 4336343.0 +386.2863 4324224.0 +389.2772 2055946.0 +512.3351 37021229.0 +513.3327 8866978.0 +END IONS + +BEGIN IONS +NAME=C028 +IONMODE=Negative +RETENTIONTIME=49 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=8 +160.0625 82372331.0 +331.0539 60780528.0 +332.0574 6460288.0 +381.9922 2334231.0 +629.1524 6206440.0 +651.1352 4440552.0 +660.0826 3422585.0 +682.0634 1513098.0 +END IONS + +BEGIN IONS +NAME=C029 +IONMODE=Negative +RETENTIONTIME=38.86 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=8 +125.0255 4719310.0 +162.1127 308309016.0 +163.1147 22045846.0 +184.0929 81708077.0 +185.0673 10137160.0 +322.132 1735238.0 +496.9328 4556080.0 +668.7844 2318264.0 +END IONS + +BEGIN IONS +NAME=C030 +IONMODE=Negative +RETENTIONTIME=40.08 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=8 +98.0603 11371093.0 +161.0222 5114176.0 +164.0967 2446073.0 +285.099 18100021.0 +348.9972 7635486.0 +354.0305 3727355.0 +570.8778 3644920.0 +588.8371 1855891.0 +END IONS + +BEGIN IONS +NAME=C031 +IONMODE=Negative +RETENTIONTIME=494.99 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=8 +253.2492 1397116.0 +510.3567 277170353.0 +511.3593 74813283.0 +512.41 43155571.0 +524.3373 4406739555.0 +532.3395 6128954.0 +533.3443 1713625.0 +543.8175 3281220.0 +END IONS + +BEGIN IONS +NAME=C032 +IONMODE=Negative +RETENTIONTIME=410.48 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=8 +414.3008 67174004.0 +415.3041 18837411.0 +432.311 48052180.0 +433.3164 14051812.0 +434.3163 2103190.0 +450.3216 33099069.0 +451.325 9279876.0 +504.2415 3861767.0 +END IONS + +BEGIN IONS +NAME=C033 +IONMODE=Negative +RETENTIONTIME=40.16 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=7 +86.0965 55329962.0 +87.0961 3259767.0 +103.0535 11371875.0 +120.0803 58687086.0 +121.0765 5168117.0 +180.0807 13815076.0 +202.0618 5186609.0 +END IONS + +BEGIN IONS +NAME=C034 +IONMODE=Negative +RETENTIONTIME=39.56 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=7 +116.0619 120691918.0 +144.0965 108611017.0 +145.0982 8354818.0 +157.0492 41677273.0 +166.0846 178192881.0 +167.0832 14989742.0 +182.0634 130373801.0 +END IONS + +BEGIN IONS +NAME=C035 +IONMODE=Negative +RETENTIONTIME=37.63 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=7 +112.9034 85545886.0 +222.8686 13769163.0 +238.8437 5325572.0 +240.84 3365303.0 +280.8314 5214305.0 +296.8089 2240176.0 +298.8014 2106450.0 +END IONS + +BEGIN IONS +NAME=C036 +IONMODE=Negative +RETENTIONTIME=37.64 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=7 +398.7404 8038976.0 +408.755 8487354.0 +414.7157 5404259.0 +464.7339 2837872.0 +472.6761 3956681.0 +474.6969 3506445.0 +532.6307 2766988.0 +END IONS + +BEGIN IONS +NAME=C037 +IONMODE=Negative +RETENTIONTIME=38.66 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=7 +124.0559 1972246.0 +168.0896 1964344.0 +191.0391 31256068.0 +244.0998 1402698.0 +318.9532 6922130.0 +364.9531 3274488.0 +508.7699 6827792.0 +END IONS + +BEGIN IONS +NAME=C038 +IONMODE=Negative +RETENTIONTIME=17.56 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=7 +89.94 9040424.0 +113.9639 884114874.0 +117.9597 13415776.0 +130.9667 51395622.0 +141.9589 178232538.0 +158.9616 128816272.0 +299.9124 1880980.0 +END IONS + +BEGIN IONS +NAME=C039 +IONMODE=Negative +RETENTIONTIME=568.17 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=7 +109.0936 3367194.0 +313.2743 49761422.0 +314.2779 10250020.0 +331.284 25330864.0 +332.288 5165351.0 +353.2668 14412912.0 +378.7574 2750830.0 +END IONS + +BEGIN IONS +NAME=C040 +IONMODE=Negative +RETENTIONTIME=387.74 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=7 +163.086 4875483.0 +181.0835 84943549.0 +211.1705 9133246.0 +223.1099 46655050.0 +224.1132 5667427.0 +448.3062 12015194.0 +626.3529 4834637.0 +END IONS + +BEGIN IONS +NAME=C041 +IONMODE=Negative +RETENTIONTIME=453.17 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=7 +493.3513 4170416.0 +526.294 130284635.0 +527.2969 38181651.0 +538.2924 3722053.0 +568.34 320070712.0 +569.3431 103890431.0 +590.322 5188496.0 +END IONS + +BEGIN IONS +NAME=C042 +IONMODE=Negative +RETENTIONTIME=494.9 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=7 +281.652 16902444.0 +421.2329 9340554.0 +464.314 19745728.0 +465.3171 4874193.0 +506.3605 33858286.0 +507.3635 10018492.0 +548.3718 57710648.0 +END IONS + +BEGIN IONS +NAME=C043 +IONMODE=Negative +RETENTIONTIME=496.93 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=7 +91.0544 7737151.0 +121.0291 104312995.0 +149.0237 1046269875.0 +303.1553 88839098.0 +327.2198 14111373.0 +371.2241 2045984.0 +583.4371 5272741.0 +END IONS + +BEGIN IONS +NAME=C044 +IONMODE=Negative +RETENTIONTIME=439.39 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=7 +415.212 83379727.0 +416.2152 22144229.0 +432.2384 4602293.0 +437.1949 23384573.0 +438.1974 6181203.0 +453.1967 6996965.0 +514.3191 7670834.0 +END IONS + +BEGIN IONS +NAME=C045 +IONMODE=Negative +RETENTIONTIME=38.72 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=6 +85.0374 922414.0 +204.1232 104594587.0 +220.0361 3822478.0 +424.7473 5143002.0 +482.7147 3819577.0 +526.6926 3098115.0 +END IONS + +BEGIN IONS +NAME=C046 +IONMODE=Negative +RETENTIONTIME=522.9 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=6 +680.4293 23371624.0 +681.433 10790523.0 +693.4366 6450701.0 +694.4422 2967375.0 +942.6132 7409370.0 +1204.2998 12180905.0 +END IONS + +BEGIN IONS +NAME=C047 +IONMODE=Negative +RETENTIONTIME=568.96 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=6 +522.8873 4794972.0 +523.885 65066801.0 +524.8874 7166738.0 +688.5201 14341797.0 +689.5235 6478555.0 +715.4799 3672190.0 +END IONS + +BEGIN IONS +NAME=C048 +IONMODE=Negative +RETENTIONTIME=570.42 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=6 +596.8946 15091259.0 +597.9015 7000919.0 +598.909 2264745.0 +609.9019 3635412.0 +762.0311 5271486.0 +775.5467 2217744.0 +END IONS + +BEGIN IONS +NAME=C049 +IONMODE=Negative +RETENTIONTIME=548.99 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=6 +637.3061 40025984.0 +638.3092 14899454.0 +639.3125 2997621.0 +654.3336 5820376.0 +655.3356 2193767.0 +659.2881 4514707.0 +END IONS + +BEGIN IONS +NAME=C050 +IONMODE=Negative +RETENTIONTIME=562.13 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=6 +281.2478 1427835.0 +335.167 30837870.0 +336.1723 5451925.0 +339.1624 1173554.0 +376.1936 9206685.0 +665.4442 1293707.0 +END IONS + +BEGIN IONS +NAME=C051 +IONMODE=Negative +RETENTIONTIME=456.67 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=6 +291.6451 4435338.0 +299.6334 26082055.0 +566.3211 20198673.0 +567.3244 5871222.0 +1085.656 2558054.0 +1090.6457 6272992.0 +END IONS + +BEGIN IONS +NAME=C052 +IONMODE=Negative +RETENTIONTIME=478.9 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=6 +127.2741 3285476.0 +256.0036 7683803.0 +297.1488 7327555.0 +353.0562 14621952.0 +536.308 48824542.0 +537.3106 11482454.0 +END IONS + +BEGIN IONS +NAME=C053 +IONMODE=Negative +RETENTIONTIME=500.02 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=6 +468.3899 33971049.0 +604.3847 8198417.0 +605.413 7101524.0 +606.4209 1836398.0 +609.34 9554282.0 +610.3361 3888670.0 +END IONS + +BEGIN IONS +NAME=C054 +IONMODE=Negative +RETENTIONTIME=491.71 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=6 +163.0757 4155052.0 +313.1321 10599434.0 +335.1258 3732806.0 +365.1362 2964850.0 +395.2774 12115107.0 +399.2528 20584280.0 +END IONS + +BEGIN IONS +NAME=C055 +IONMODE=Negative +RETENTIONTIME=38.64 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=5 +148.083 6444124.0 +150.9966 13505497.0 +258.0099 3216933.0 +278.8998 1588478.0 +280.0989 11446380.0 +END IONS + +BEGIN IONS +NAME=C056 +IONMODE=Negative +RETENTIONTIME=50.55 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=5 +143.0804 9023795.0 +235.0874 30725201.0 +247.0975 42192032.0 +315.08 444337895.0 +316.0837 48279316.0 +END IONS + +BEGIN IONS +NAME=C057 +IONMODE=Negative +RETENTIONTIME=39.38 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=5 +138.05 11589913.0 +274.8004 7399559.0 +386.7156 5744862.0 +504.6304 5051649.0 +584.623 2769986.0 +END IONS + +BEGIN IONS +NAME=C058 +IONMODE=Negative +RETENTIONTIME=37.83 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=5 +136.0489 91083916.0 +400.7495 6533309.0 +410.7787 4155900.0 +528.7721 2343823.0 +542.6812 3135865.0 +END IONS + +BEGIN IONS +NAME=C059 +IONMODE=Negative +RETENTIONTIME=38.84 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=5 +192.0572 5685906.0 +208.0701 7862862.0 +209.0731 140532642.0 +373.9241 1194415.0 +490.8177 16128577.0 +END IONS + +BEGIN IONS +NAME=C060 +IONMODE=Negative +RETENTIONTIME=521.59 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=5 +668.4305 8028504.0 +669.4357 4028528.0 +930.1118 2367648.0 +931.117 1841159.0 +1192.2996 4150468.0 +END IONS + +BEGIN IONS +NAME=C061 +IONMODE=Negative +RETENTIONTIME=573.21 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=5 +226.6269 3415692.0 +265.2529 9899139.0 +266.2547 1785474.0 +371.2519 8233366.0 +701.5302 1157410.0 +END IONS + +BEGIN IONS +NAME=C062 +IONMODE=Negative +RETENTIONTIME=404.94 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=5 +272.2095 7792653.0 +277.2131 11416355.0 +296.2306 10660434.0 +353.2304 32739905.0 +373.2739 9818194.0 +END IONS + +BEGIN IONS +NAME=C063 +IONMODE=Negative +RETENTIONTIME=388.92 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=5 +292.6357 2008767.0 +585.271 56140774.0 +586.2757 19804349.0 +587.2789 3756282.0 +601.2667 3868276.0 +END IONS + +BEGIN IONS +NAME=C064 +IONMODE=Negative +RETENTIONTIME=477.39 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=5 +330.04 9899883.0 +438.2983 22072874.0 +439.3032 4759535.0 +518.3223 174628688.0 +519.326 47361590.0 +END IONS + +BEGIN IONS +NAME=C065 +IONMODE=Negative +RETENTIONTIME=484.01 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=5 +240.0999 57718485.0 +679.4209 6413969.0 +1057.1551 3001955.0 +1188.7713 3552262.0 +1201.2745 3920305.0 +END IONS + +BEGIN IONS +NAME=C066 +IONMODE=Negative +RETENTIONTIME=477.61 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=5 +508.3589 85631225.0 +509.3621 29637747.0 +769.9668 2034350.0 +1031.6491 17237588.0 +1032.6524 9264007.0 +END IONS + +BEGIN IONS +NAME=C067 +IONMODE=Negative +RETENTIONTIME=496.87 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=5 +556.4425 28755077.0 +557.445 8575104.0 +600.4695 19352534.0 +601.4722 6487708.0 +644.4952 11254491.0 +END IONS + +BEGIN IONS +NAME=C068 +IONMODE=Negative +RETENTIONTIME=446.34 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=5 +312.1598 48528731.0 +313.238 12723416.0 +357.2789 114727535.0 +358.2846 32919178.0 +359.2915 4641654.0 +END IONS + +BEGIN IONS +NAME=C069 +IONMODE=Negative +RETENTIONTIME=431.04 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=5 +252.9981 5112473.0 +327.0085 42852661.0 +328.0117 4011270.0 +329.0054 41634508.0 +331.0028 13141699.0 +END IONS + +BEGIN IONS +NAME=C070 +IONMODE=Negative +RETENTIONTIME=436.01 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=5 +597.3036 6280556.0 +603.2936 12822464.0 +604.2967 4096514.0 +621.3034 7105990.0 +622.3061 2351379.0 +END IONS + +BEGIN IONS +NAME=C071 +IONMODE=Negative +RETENTIONTIME=428.33 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=5 +172.1645 1320296.0 +205.1767 805534.0 +301.2166 18169090.0 +325.2163 7069382.0 +343.2266 2908718.0 +END IONS + +BEGIN IONS +NAME=C072 +IONMODE=Negative +RETENTIONTIME=404.46 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=5 +300.2174 12961057.0 +318.0913 2035771.0 +341.2118 3403529.0 +352.2253 64611107.0 +440.2781 3231404.0 +END IONS + +BEGIN IONS +NAME=C073 +IONMODE=Negative +RETENTIONTIME=39.45 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=4 +105.1079 25643451.0 +106.0882 1008121.0 +132.0911 149213134.0 +133.093 9606398.0 +END IONS + +BEGIN IONS +NAME=C074 +IONMODE=Negative +RETENTIONTIME=48.99 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=4 +324.0009 6981928.0 +367.9888 19794460.0 +368.9907 10577331.0 +383.9615 6271699.0 +END IONS + +BEGIN IONS +NAME=C075 +IONMODE=Negative +RETENTIONTIME=38.61 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=4 +107.0073 3031654.0 +231.0565 7541254.0 +377.132 4900119.0 +395.1564 6383328.0 +END IONS + +BEGIN IONS +NAME=C076 +IONMODE=Negative +RETENTIONTIME=55.64 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=4 +92.9005 5352672.0 +108.914 2618921.0 +133.927 12290571.0 +172.9567 33953504.0 +END IONS + +BEGIN IONS +NAME=C077 +IONMODE=Negative +RETENTIONTIME=568.29 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=4 +583.8869 36863018.0 +584.891 12016606.0 +749.0231 12396899.0 +750.0278 7401510.0 +END IONS + +BEGIN IONS +NAME=C078 +IONMODE=Negative +RETENTIONTIME=398.62 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=4 +316.248 46844363.0 +340.2484 7340552.0 +360.2746 2404874.0 +384.2747 2390732.0 +END IONS + +BEGIN IONS +NAME=C079 +IONMODE=Negative +RETENTIONTIME=385.1 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=4 +261.1103 8569525.0 +314.2328 55972011.0 +315.2342 9937448.0 +338.2334 3234158.0 +END IONS + +BEGIN IONS +NAME=C080 +IONMODE=Negative +RETENTIONTIME=410.4 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=4 +225.1924 28100176.0 +226.1948 3835768.0 +647.2353 2107218.0 +649.2515 1886834.0 +END IONS + +BEGIN IONS +NAME=C081 +IONMODE=Negative +RETENTIONTIME=367.91 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=4 +253.1952 3853260.0 +271.2061 11931733.0 +283.2425 2898656.0 +505.1464 7616256.0 +END IONS + +BEGIN IONS +NAME=C082 +IONMODE=Negative +RETENTIONTIME=379.79 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=4 +412.2849 4835668.0 +430.2953 5331329.0 +466.3171 7929750.0 +467.3198 2167391.0 +END IONS + +BEGIN IONS +NAME=C083 +IONMODE=Negative +RETENTIONTIME=469.39 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=4 +207.1969 3373287.0 +535.3019 10075790.0 +1015.672 36276276.0 +1016.676 19226871.0 +END IONS + +BEGIN IONS +NAME=C084 +IONMODE=Negative +RETENTIONTIME=502.62 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=4 +458.3479 6136032.0 +473.3452 10623724.0 +517.3716 8926693.0 +590.4116 3279579.0 +END IONS + +BEGIN IONS +NAME=C085 +IONMODE=Negative +RETENTIONTIME=505.7 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=4 +400.339 54213917.0 +401.3452 13221351.0 +426.3579 107580438.0 +427.3613 29338788.0 +END IONS + +BEGIN IONS +NAME=C086 +IONMODE=Negative +RETENTIONTIME=440.16 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=4 +214.2533 1493815.0 +230.2479 7797320.0 +284.1286 13622785.0 +417.3195 4847876.0 +END IONS + +BEGIN IONS +NAME=C087 +IONMODE=Negative +RETENTIONTIME=437.62 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=4 +394.2904 10535151.0 +471.7966 5456746.0 +476.2963 13371322.0 +540.3676 4228098.0 +END IONS + +BEGIN IONS +NAME=C088 +IONMODE=Negative +RETENTIONTIME=430.41 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=4 +348.9906 5939980.0 +350.9873 5719912.0 +426.1135 590428.0 +428.1109 573856.0 +END IONS + +BEGIN IONS +NAME=C089 +IONMODE=Negative +RETENTIONTIME=407.21 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=4 +158.1543 12609020.0 +159.1576 1084056.0 +374.2762 3731741.0 +391.209 1174675.0 +END IONS + +BEGIN IONS +NAME=C090 +IONMODE=Negative +RETENTIONTIME=38.56 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +98.919 34309379.0 +104.1071 417600412.0 +137.0709 19389252.0 +END IONS + +BEGIN IONS +NAME=C091 +IONMODE=Negative +RETENTIONTIME=41.11 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +94.0648 29912950.0 +96.0453 2810684.0 +110.0706 3533397.0 +END IONS + +BEGIN IONS +NAME=C092 +IONMODE=Negative +RETENTIONTIME=47.76 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +181.0711 22419168.0 +195.0878 229226763.0 +196.0894 20952137.0 +END IONS + +BEGIN IONS +NAME=C093 +IONMODE=Negative +RETENTIONTIME=43.24 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +153.0676 6096061.0 +286.2015 11316338.0 +304.2116 3065540.0 +END IONS + +BEGIN IONS +NAME=C094 +IONMODE=Negative +RETENTIONTIME=59.41 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +302.02 42982160.0 +344.0145 12088963.0 +346.0096 208562691.0 +END IONS + +BEGIN IONS +NAME=C095 +IONMODE=Negative +RETENTIONTIME=17.88 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +246.8615 7541207.0 +287.8894 13522201.0 +305.9005 3724287.0 +END IONS + +BEGIN IONS +NAME=C096 +IONMODE=Negative +RETENTIONTIME=18.25 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +241.8884 9750879.0 +259.8949 3972734.0 +304.8923 2897534.0 +END IONS + +BEGIN IONS +NAME=C097 +IONMODE=Negative +RETENTIONTIME=17.2 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +88.9319 1738316.0 +111.9685 52093481.0 +294.8639 3662077.0 +END IONS + +BEGIN IONS +NAME=C098 +IONMODE=Negative +RETENTIONTIME=520.97 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +314.0269 3344905.0 +320.168 7908369.0 +321.1683 2715496.0 +END IONS + +BEGIN IONS +NAME=C099 +IONMODE=Negative +RETENTIONTIME=513.8 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +220.1175 1361371.0 +228.2326 6233400.0 +268.2658 2396656.0 +END IONS + +BEGIN IONS +NAME=C100 +IONMODE=Negative +RETENTIONTIME=589.95 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +732.5543 29332289.0 +733.5576 12786143.0 +810.6019 170332070.0 +END IONS + +BEGIN IONS +NAME=C101 +IONMODE=Negative +RETENTIONTIME=596.5 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +325.2922 966346.0 +378.2092 6124105.0 +663.4541 1495638.0 +END IONS + +BEGIN IONS +NAME=C102 +IONMODE=Negative +RETENTIONTIME=568.65 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +190.0013 1371611.0 +235.1326 4646021.0 +236.1305 1698666.0 +END IONS + +BEGIN IONS +NAME=C103 +IONMODE=Negative +RETENTIONTIME=535.76 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +263.2373 9502360.0 +614.4833 2200287.0 +658.51 2078188.0 +END IONS + +BEGIN IONS +NAME=C104 +IONMODE=Negative +RETENTIONTIME=531.01 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +237.22 1561112.0 +466.33 13287998.0 +467.3202 3787115.0 +END IONS + +BEGIN IONS +NAME=C105 +IONMODE=Negative +RETENTIONTIME=351.57 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +361.2015 3929265.0 +363.2171 20574377.0 +364.2205 4609697.0 +END IONS + +BEGIN IONS +NAME=C106 +IONMODE=Negative +RETENTIONTIME=358.55 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +288.2172 21440274.0 +311.2052 7425805.0 +332.2433 6088330.0 +END IONS + +BEGIN IONS +NAME=C107 +IONMODE=Negative +RETENTIONTIME=402.91 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +583.2564 11666865.0 +584.2607 4806507.0 +633.2562 5502961.0 +END IONS + +BEGIN IONS +NAME=C108 +IONMODE=Negative +RETENTIONTIME=388.14 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +274.2123 89701347.0 +284.9615 3063470.0 +416.3167 18882679.0 +END IONS + +BEGIN IONS +NAME=C109 +IONMODE=Negative +RETENTIONTIME=449.77 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +266.6214 6852794.0 +361.2739 5667417.0 +489.1806 1695863.0 +END IONS + +BEGIN IONS +NAME=C110 +IONMODE=Negative +RETENTIONTIME=469.09 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +436.2823 1402683.0 +454.2933 89940088.0 +455.2967 19108220.0 +END IONS + +BEGIN IONS +NAME=C111 +IONMODE=Negative +RETENTIONTIME=475.44 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +515.3077 11336664.0 +596.2657 6107659.0 +599.4392 1882543.0 +END IONS + +BEGIN IONS +NAME=C112 +IONMODE=Negative +RETENTIONTIME=480.9 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +424.3453 65681466.0 +425.3459 16618174.0 +448.3429 4650811.0 +END IONS + +BEGIN IONS +NAME=C113 +IONMODE=Negative +RETENTIONTIME=507.69 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +261.2422 1470485.0 +283.2017 5499746.0 +369.1252 1397276.0 +END IONS + +BEGIN IONS +NAME=C114 +IONMODE=Negative +RETENTIONTIME=500.04 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +109.5218 8470191.0 +111.5221 8871153.0 +469.3939 8286428.0 +END IONS + +BEGIN IONS +NAME=C115 +IONMODE=Negative +RETENTIONTIME=498.95 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +239.1464 2483711.0 +259.1161 653696.0 +390.3208 1535784.0 +END IONS + +BEGIN IONS +NAME=C116 +IONMODE=Negative +RETENTIONTIME=455.37 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +229.0895 4621754.0 +257.2238 2133166.0 +354.2842 3818861.0 +END IONS + +BEGIN IONS +NAME=C117 +IONMODE=Negative +RETENTIONTIME=425.37 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +177.0628 3105367.0 +245.0854 1520439.0 +356.2801 11507639.0 +END IONS + +BEGIN IONS +NAME=C118 +IONMODE=Negative +RETENTIONTIME=439.21 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=3 +264.2696 3219638.0 +380.2567 13628316.0 +382.2719 3659980.0 +END IONS + +BEGIN IONS +NAME=C119 +IONMODE=Negative +RETENTIONTIME=75.44 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +244.0267 1028121.0 +267.043 3378727.0 +END IONS + +BEGIN IONS +NAME=C120 +IONMODE=Negative +RETENTIONTIME=38.24 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +130.0494 15956803.0 +239.9654 1459631.0 +END IONS + +BEGIN IONS +NAME=C121 +IONMODE=Negative +RETENTIONTIME=35.65 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +465.8067 2674183.0 +468.745 4564703.0 +END IONS + +BEGIN IONS +NAME=C122 +IONMODE=Negative +RETENTIONTIME=42.78 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +232.1548 11289500.0 +246.1704 11953696.0 +END IONS + +BEGIN IONS +NAME=C123 +IONMODE=Negative +RETENTIONTIME=40.19 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +102.0359 2328253.0 +149.9462 11520115.0 +END IONS + +BEGIN IONS +NAME=C124 +IONMODE=Negative +RETENTIONTIME=40.7 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +147.0736 18882528.0 +229.1558 16017750.0 +END IONS + +BEGIN IONS +NAME=C125 +IONMODE=Negative +RETENTIONTIME=35.04 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +271.9473 2149468.0 +276.896 10711749.0 +END IONS + +BEGIN IONS +NAME=C126 +IONMODE=Negative +RETENTIONTIME=36.81 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +140.0669 214841376.0 +141.0353 15611039.0 +END IONS + +BEGIN IONS +NAME=C127 +IONMODE=Negative +RETENTIONTIME=17.03 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +277.8643 3798476.0 +295.8715 2325241.0 +END IONS + +BEGIN IONS +NAME=C128 +IONMODE=Negative +RETENTIONTIME=317.37 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +286.2016 21614042.0 +287.2049 3344526.0 +END IONS + +BEGIN IONS +NAME=C129 +IONMODE=Negative +RETENTIONTIME=520.57 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +943.6165 3052234.0 +1205.3044 6938899.0 +END IONS + +BEGIN IONS +NAME=C130 +IONMODE=Negative +RETENTIONTIME=511.04 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +269.983 889010.0 +341.2854 4773092.0 +END IONS + +BEGIN IONS +NAME=C131 +IONMODE=Negative +RETENTIONTIME=584.44 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +111.0204 81745635.0 +139.9881 60275297.0 +END IONS + +BEGIN IONS +NAME=C132 +IONMODE=Negative +RETENTIONTIME=594.5 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +241.1402 2703532.0 +253.2523 948549.0 +END IONS + +BEGIN IONS +NAME=C133 +IONMODE=Negative +RETENTIONTIME=587.56 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +134.1177 233169113.0 +135.1211 15007034.0 +END IONS + +BEGIN IONS +NAME=C134 +IONMODE=Negative +RETENTIONTIME=586.91 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +100.1122 314050032.0 +118.1228 927034767.0 +END IONS + +BEGIN IONS +NAME=C135 +IONMODE=Negative +RETENTIONTIME=587 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +90.0915 18125403.0 +101.1156 19921503.0 +END IONS + +BEGIN IONS +NAME=C136 +IONMODE=Negative +RETENTIONTIME=586.09 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +125.0745 5222472.0 +284.3251 3483102.0 +END IONS + +BEGIN IONS +NAME=C137 +IONMODE=Negative +RETENTIONTIME=567.43 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +572.8946 4699172.0 +573.9011 965749.0 +END IONS + +BEGIN IONS +NAME=C138 +IONMODE=Negative +RETENTIONTIME=567.99 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +571.8874 9632225.0 +737.0252 3438536.0 +END IONS + +BEGIN IONS +NAME=C139 +IONMODE=Negative +RETENTIONTIME=569.1 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +354.2721 3585655.0 +467.2343 5702586.0 +END IONS + +BEGIN IONS +NAME=C140 +IONMODE=Negative +RETENTIONTIME=561.51 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +428.3739 27323731.0 +454.3894 5088107.0 +END IONS + +BEGIN IONS +NAME=C141 +IONMODE=Negative +RETENTIONTIME=536.31 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +333.1517 8840004.0 +334.1551 1501440.0 +END IONS + +BEGIN IONS +NAME=C142 +IONMODE=Negative +RETENTIONTIME=543.48 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +383.188 14719171.0 +384.1866 3279849.0 +END IONS + +BEGIN IONS +NAME=C143 +IONMODE=Negative +RETENTIONTIME=548.78 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +387.1432 12915848.0 +407.6598 4564346.0 +END IONS + +BEGIN IONS +NAME=C144 +IONMODE=Negative +RETENTIONTIME=553.62 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +359.1781 45383099.0 +360.185 9704481.0 +END IONS + +BEGIN IONS +NAME=C145 +IONMODE=Negative +RETENTIONTIME=545.31 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +394.3559 432819.0 +443.3331 1151694.0 +END IONS + +BEGIN IONS +NAME=C146 +IONMODE=Negative +RETENTIONTIME=551.39 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +350.1838 4199726.0 +365.2288 1932289.0 +END IONS + +BEGIN IONS +NAME=C147 +IONMODE=Negative +RETENTIONTIME=563.22 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +256.2615 19433189.0 +282.2792 241362345.0 +END IONS + +BEGIN IONS +NAME=C148 +IONMODE=Negative +RETENTIONTIME=548.47 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +305.2468 9633582.0 +329.249 5814756.0 +END IONS + +BEGIN IONS +NAME=C149 +IONMODE=Negative +RETENTIONTIME=350.93 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +130.0643 7419216.0 +190.0865 4433780.0 +END IONS + +BEGIN IONS +NAME=C150 +IONMODE=Negative +RETENTIONTIME=365.37 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +465.1226 1763287.0 +490.2083 5275418.0 +END IONS + +BEGIN IONS +NAME=C151 +IONMODE=Negative +RETENTIONTIME=394.87 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +328.2481 11119434.0 +329.2519 2068394.0 +END IONS + +BEGIN IONS +NAME=C152 +IONMODE=Negative +RETENTIONTIME=385.78 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +409.1497 1369551.0 +427.1607 2275086.0 +END IONS + +BEGIN IONS +NAME=C153 +IONMODE=Negative +RETENTIONTIME=401.39 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +107.0557 2271180.0 +197.1612 1286942.0 +END IONS + +BEGIN IONS +NAME=C154 +IONMODE=Negative +RETENTIONTIME=388.72 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +239.1276 1743749.0 +286.9585 1645545.0 +END IONS + +BEGIN IONS +NAME=C155 +IONMODE=Negative +RETENTIONTIME=373.67 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +507.1617 6285930.0 +508.1657 1535734.0 +END IONS + +BEGIN IONS +NAME=C156 +IONMODE=Negative +RETENTIONTIME=378.37 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +257.2254 3302868.0 +777.6928 4522421.0 +END IONS + +BEGIN IONS +NAME=C157 +IONMODE=Negative +RETENTIONTIME=473.08 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +267.6425 11780168.0 +534.2949 13399261.0 +END IONS + +BEGIN IONS +NAME=C158 +IONMODE=Negative +RETENTIONTIME=508.15 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +380.2992 5790633.0 +423.2518 1386850.0 +END IONS + +BEGIN IONS +NAME=C159 +IONMODE=Negative +RETENTIONTIME=471.89 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +304.2357 21716257.0 +306.1523 8327492.0 +END IONS + +BEGIN IONS +NAME=C160 +IONMODE=Negative +RETENTIONTIME=465.45 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +193.1239 1274413.0 +295.1974 20379534.0 +END IONS + +BEGIN IONS +NAME=C161 +IONMODE=Negative +RETENTIONTIME=488.7 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +667.4214 3075774.0 +1189.7766 2040172.0 +END IONS + +BEGIN IONS +NAME=C162 +IONMODE=Negative +RETENTIONTIME=471.97 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +316.6601 7221684.0 +393.2201 8389493.0 +END IONS + +BEGIN IONS +NAME=C163 +IONMODE=Negative +RETENTIONTIME=465.16 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +422.3267 4962906.0 +431.3157 12163271.0 +END IONS + +BEGIN IONS +NAME=C164 +IONMODE=Negative +RETENTIONTIME=474.29 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +239.1779 8236995.0 +398.3268 11918127.0 +END IONS + +BEGIN IONS +NAME=C165 +IONMODE=Negative +RETENTIONTIME=477.74 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +249.1858 1576729.0 +307.15 1941191.0 +END IONS + +BEGIN IONS +NAME=C166 +IONMODE=Negative +RETENTIONTIME=494.51 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +355.2846 54372680.0 +373.2951 6108864.0 +END IONS + +BEGIN IONS +NAME=C167 +IONMODE=Negative +RETENTIONTIME=497.67 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +474.3486 2732000.0 +649.4483 2434649.0 +END IONS + +BEGIN IONS +NAME=C168 +IONMODE=Negative +RETENTIONTIME=498.02 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +459.2569 3550909.0 +539.4163 5285541.0 +END IONS + +BEGIN IONS +NAME=C169 +IONMODE=Negative +RETENTIONTIME=492.45 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +732.5452 4526953.0 +733.5465 1043642.0 +END IONS + +BEGIN IONS +NAME=C170 +IONMODE=Negative +RETENTIONTIME=497.3 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +450.3586 4210116.0 +451.3631 6446370.0 +END IONS + +BEGIN IONS +NAME=C171 +IONMODE=Negative +RETENTIONTIME=467.81 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +185.0776 5067455.0 +200.203 1398415.0 +END IONS + +BEGIN IONS +NAME=C172 +IONMODE=Negative +RETENTIONTIME=457.02 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +263.2347 3933284.0 +615.2633 1132491.0 +END IONS + +BEGIN IONS +NAME=C173 +IONMODE=Negative +RETENTIONTIME=443.89 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +370.2956 41596161.0 +371.304 9966707.0 +END IONS + +BEGIN IONS +NAME=C174 +IONMODE=Negative +RETENTIONTIME=438.81 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=2 +330.2563 5274387.0 +579.2938 6044865.0 +END IONS +