Mercurial > repos > recetox > matchms_networking
view test-data/similarity/fill2.msp @ 7:d8e937f335b8 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a493624c962d820d962bd81c14aceede5d5be5b4
| author | recetox |
|---|---|
| date | Thu, 19 Oct 2023 15:24:54 +0000 |
| parents | e4ec3592507f |
| children |
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72.0264235348245 4721310.0 75.0234110401587 7374271.0 75.0288404069534 9420937.0 86.9717728755449 9553539.0 88.9509947069327 6380434.0 97.088645546243 920854.0 100.00330732202 18214503.0 102.073359041231 484549126.0 103.002973695426 21838182.0 105.0182950443 11385761.0 108.947110640446 3717342.0 111.104289675305 332703.0 121.013504188071 6619997.0 125.115354944476 203282.0 126.07873680909 3985431.0 126.09126504704 166277.0 135.029243788737 15067415.0 136.028743365687 1890760.0 138.12768595069 120407.0 139.135466943364 514343.0 141.114666977312 105023.0 154.12267450124 570893.0 155.125838888868 379417.0 164.056158349268 17940696.0 169.146107075272 101177.0 202.089475090678 1676418.0 NAME: C069 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 130.09 RETENTIONINDEX: 1125.190476 NUM PEAKS: 21 86.0056992427902 2711333.0 101.02092811015 3817939.0 102.01824104698 2389368.0 103.044500912426 2599397.0 134.021244935394 7182554.0 146.008780268064 1367318.0 147.080421965043 14473000.0 148.078270560108 1986369.0 150.063347848235 15005563.0 160.024341555837 18657982.0 161.023889637628 2526313.0 162.021068924533 1259410.0 162.08910170411 10872364.0 163.08856145602 1564931.0 164.085896362468 2996801.0 192.068147602328 1778215.0 205.093030465047 15763166.0 220.081704158572 39287616.0 235.106747182104 27798083.0 236.106761692076 1814974.0 237.101952207865 2170725.0 NAME: C014 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 149.98 RETENTIONINDEX: 1221.770833 NUM PEAKS: 52 71.0059844923227 3825886.0 71.9719666199499 2166479.0 71.9900274909774 5812873.0 74.0056852185202 1536988.0 74.0420925124285 85880395.0 79.0160789578856 8574277.0 85.0216594051064 4514728.0 87.031715406872 3536909.0 88.0207532276727 7725109.0 96.0370376132644 1390446.0 97.026526300911 1733657.0 99.0373282728119 46094181.0 100.040639660483 1317843.0 101.016609964186 4393447.0 101.034181851708 2732012.0 101.982609735342 9545469.0 102.000154630876 3315030.0 114.02337740682 1266787.0 115.998233384024 4797001.0 116.002585802064 3777476.0 116.999837201447 3953446.0 119.027195812781 3269929.0 124.124646735598 2915545.0 126.977832876968 2581375.0 128.993436567228 1392319.0 134.008812371911 2838933.0 139.014200420375 5051498.0 141.02968959348 1858095.0 143.008967679257 1557248.0 148.078032847282 11287010.0 150.057633341253 2497984.0 153.047823262435 6054496.0 155.045390031855 1862038.0 156.029483507169 6196916.0 157.024814767971 15561377.0 158.024371181576 2235917.0 159.040363777896 6614978.0 171.076628128387 174884309.0 173.056092525207 246443371.0 173.073320230047 11930444.0 174.055469266463 32241937.0 174.064431830768 4896433.0 175.052942497634 10359429.0 188.079602574762 3753549.0 189.087411152082 1350660743.0 189.102579433817 5548747.0 191.066172973803 28653602.0 192.066343508406 3746252.0 192.085666376903 5235061.0 193.062734540397 1479505.0 204.110859488613 15338874.0 248.077454886349 1066716.0 NAME: C029 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 153.57 RETENTIONINDEX: 1240.46875 NUM PEAKS: 37 70.0777148746335 4628348.0 71.0311889268447 10348800.0 72.0264171131849 4675511.0 75.5237480195228 3311751.0 80.5341111230064 1113203.0 84.5289499790363 904070.0 84.9978676202449 475483.0 85.9877142058692 13691265.0 88.0577152937335 40756276.0 89.0572770956514 1887066.0 89.0610580243452 1120093.0 89.5393289823848 733999.0 90.0369470098526 22547940.0 90.0546281186615 1708505.0 94.0319706510303 4266384.0 96.0933494808596 4367354.0 100.003329723351 12633966.0 101.028937252588 1252272.0 102.018321047491 1947749.0 113.023726033145 15565750.0 116.044729014453 1283033.0 116.052564867506 568978681.0 118.049483279673 21775168.0 118.055881458895 2063016.0 118.059401491989 277881.0 120.028311671125 1667067.0 132.029600927707 72202424.0 132.076033673692 1072851.0 132.083789233333 199563995.0 133.085424266122 52777052.0 134.081030944495 7990463.0 143.039590667104 3994312.0 159.07085776526 16908275.0 160.070533147222 670731.0 161.067967200907 6626488.0 179.052187349018 19960617.0 234.098540246274 14389094.0 NAME: C006 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 156.39 RETENTIONINDEX: 1255.15625 NUM PEAKS: 128 70.7588135394428 14991229.0 74.7662475018644 269297750.0 75.016693771762 29126586.0 75.0358175233067 9683738.0 75.0436628332073 197475092.0 75.2660151925286 27199590.0 78.5223824605991 12084905.0 83.0855323069538 6916753.0 88.9509687651041 12259177.0 97.1012165180785 4604582.0 102.073379819497 837785663.0 102.966588569368 33034000.0 103.076739132831 42621008.0 104.982277886207 21328382.0 106.961542715112 16081790.0 117.018558321006 43095678.0 120.977112424336 38610175.0 120.986936580287 28935811.0 122.966061358401 18192433.0 134.016825192648 17144452.0 134.992736602514 117711148.0 135.992431091763 12362634.0 136.97203610622 45386657.0 137.008539212761 22519528.0 138.98766081822 15110335.0 151.033814496838 272227238.0 152.023596394154 24841802.0 153.003234825472 90613709.0 154.002895093264 8609436.0 154.982603098801 33086643.0 162.969599065729 26713375.0 164.949017356284 27534145.0 164.958664331128 23625901.0 164.985398334148 25389803.0 166.937836070126 19164699.0 166.974334619108 28461065.0 174.112685389085 517888524.0 175.11227584893 254429632.0 176.109560999585 158140762.0 176.985228265269 26487199.0 177.021621757925 9512380.0 178.964460933321 34623609.0 178.974209348109 14658166.0 180.943766607239 7866133.0 180.953527623547 142688555.0 180.980270856347 15965220.0 180.990006852001 11759420.0 181.952844778769 14522204.0 182.96930422492 51123547.0 189.02180578818 99746274.0 190.021152071509 15336510.0 191.000788518724 437422428.0 191.018428830595 9926302.0 191.037333648262 7804646.0 192.000494040896 68163234.0 192.006521159849 1452465.0 192.980256377332 286998284.0 192.989947314694 21968400.0 192.997640514717 45716233.0 193.016642366897 92056978.0 193.979542320976 42401897.0 194.016131240973 14090996.0 194.969366652325 11015434.0 194.977046289398 27012078.0 194.995741026565 28032930.0 195.005549961273 41937251.0 196.975026481271 20217719.0 196.984748552794 19874468.0 198.96424566449 72346017.0 199.963297827263 5467044.0 205.053221806375 82933387.0 205.107620579478 111245150.0 206.052336167493 10720154.0 207.032138830925 426977902.0 208.031440261093 57430606.0 209.011369194115 302828720.0 209.029050079901 50708168.0 210.010617857715 35883223.0 210.991801987911 128071549.0 211.000480092161 743842504.0 211.00805688742 26890676.0 211.027173442447 12370620.0 211.990611024149 18083679.0 211.999243763015 65527692.0 212.004888193957 7737601.0 212.987548322924 12961451.0 212.997492056665 46711226.0 213.003907930306 6906171.0 225.052738922709 1011271502.0 225.057028375661 91255219.0 226.05171265661 114411575.0 226.057514686039 8046737.0 227.022393265404 18515063.0 227.032031600798 154824168.0 227.053121853469 84022808.0 229.001419391767 27757772.0 229.012369236307 28514573.0 251.985356435974 8570399.0 252.993951473513 57191251.0 255.007906060993 55431372.0 267.009873325928 175596459.0 268.009674826672 25470696.0 269.006733543281 13560432.0 269.024042851997 91390111.0 270.02371331098 13571218.0 271.021086849643 9829234.0 283.039247376978 1276736941.0 284.039500186972 189359258.0 285.036092118329 127250506.0 286.036455644033 7350962.0 295.607327049769 8665637.0 297.796218685009 9363913.0 298.06385192993 71565456.0 299.039524081663 22991839.0 299.071009675447 17982471221.0 299.091280733541 94471375.0 299.105750743283 19854776.0 300.071429803414 3279781647.0 300.354869573157 8525114.0 301.067910960327 1817775689.0 302.066664426294 211425913.0 302.596538333077 8124158.0 303.063261329832 58372101.0 313.087644860317 20393419.0 314.094743792248 1024035232.0 315.094383693371 179663587.0 316.09117729535 96776013.0 317.091528595518 10329818.0 NAME: C037 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 164.57 RETENTIONINDEX: 1297.760417 NUM PEAKS: 35 88.065648072109 2909417.0 100.05774324508 570828303.0 104.052663354691 113057636.0 115.039365172821 6912201.0 132.039935340714 13068261.0 150.084318938918 3273009.0 151.057218718849 5621473.0 174.101827649603 69576952.0 174.121707683095 41793928.0 174.129399107662 26043834.0 175.074182132731 8755034.0 176.080082088973 6953227.0 176.115263922415 58860549.0 177.087385610171 12117618.0 177.112969447331 58005786.0 178.071552708833 4329893.0 184.102504790013 4927512.0 188.037593629224 28574515.0 188.055489248915 19926891.0 190.052504774761 9071110.0 240.087098126988 13755638.0 246.115844704042 147165843.0 247.11526397017 16371542.0 248.112516183694 15630764.0 248.125810692553 33707017.0 248.131422378151 2161708928.0 248.146915664032 18210297.0 249.13338272019 294557644.0 250.129606017071 227935940.0 251.106719477652 21879037.0 251.128730170043 22443020.0 254.045550223759 639791.0 276.123899136767 500776763.0 277.126049507598 77562674.0 278.122767633947 41927737.0 NAME: C021 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 174.46 RETENTIONINDEX: 1347.777778 NUM PEAKS: 43 72.0264091966997 7472857.0 88.0577088714458 75511733.0 100.021291862912 145425986.0 115.074466691225 16771253.0 116.052582380058 482773646.0 117.053536429165 30325084.0 118.049377960975 14118270.0 144.047587075185 25734799.0 144.065861001757 21394752.0 152.106985820201 1914175.0 172.097257258321 132490527.0 174.039898822532 56190890.0 188.092123859557 2852792256.0 189.092734875815 363952910.0 190.095005392376 10870144.0 192.050464793393 8973928.0 204.112556460432 63942318.0 204.123376447631 12719839761.0 204.134676198312 66737867.0 204.139941497902 46318871.0 205.122632691615 1150416823.0 205.126662299229 458925490.0 206.120266399826 887840102.0 206.126113762009 75294274.0 207.124053272438 77824785.0 208.117049207678 12307457.0 215.145969010933 4760385.0 216.088392455766 405059144.0 217.086705454619 37923505.0 218.06595654972 27566454.0 218.090280660191 42294660.0 218.102483700947 814574173.0 219.101982405783 183247942.0 228.110874054133 11293007.0 260.131785679153 11160513.0 262.110673670276 31458181.0 278.141910039176 689863784.0 279.14171697765 106291754.0 280.138379911323 68542502.0 290.105762618935 8621932.0 306.136776606337 161984129.0 307.137483661718 26795541.0 308.134616672218 10569487.0 NAME: C016 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 179.44 RETENTIONINDEX: 1372.929293 NUM PEAKS: 52 72.7865413795848 11053016.0 76.0213646333752 59206242.0 86.0420870540736 225533571.0 87.0624776950782 21372082.0 94.031968242506 5379284.0 99.0624848569809 8373743.0 101.065578958178 580382063.0 102.065087486925 29099700.0 102.068929955634 24457328.0 103.062411030714 19116993.0 117.07243604453 328676795.0 118.072671501619 17259686.0 118.076366276482 22067336.0 119.070202511149 13483430.0 129.08861813606 20358954.0 129.092276040002 25640101.0 130.06011952178 9655585.0 130.067560646277 74460539.0 130.085939269477 14047444.0 131.051786739069 77155784.0 131.057228836848 5892782.0 132.053815168466 9945148.0 162.07652189767 28278876.0 166.071447902565 2131407.0 176.091961706958 20359637.0 177.039595821552 14107543.0 186.112644914298 35742801.0 187.083534505033 2872457.0 202.107788980815 334102807.0 203.091631632482 47452203.0 203.107437976876 31819921.0 204.078652652347 15905573.0 205.075050681063 12835558.0 209.110379746737 8896653.0 218.138865175698 1509022704.0 218.151727223505 14813284.0 219.139434277936 162304737.0 220.135999858668 122208241.0 221.140005152944 9266678.0 222.11182652092 5070439.0 224.133938402791 5579137.0 231.086793174909 17467855.0 232.082126936244 4650017.0 232.099725623874 5669989.0 291.150168877686 853154478.0 292.157980784891 403452660.0 294.155602988375 31675973.0 295.156542751759 3658441.0 322.14914268189 3261459.0 323.007108119393 35075548.0 401.984380095051 5308469.0 443.139940152175 432200.0 NAME: C025 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 220.4 RETENTIONINDEX: 1588.172043 NUM PEAKS: 39 86.0546034160969 4233859.0 98.0546561234615 5879036.0 98.0600901779517 9026381.0 99.0678953395317 3983913.0 101.029104891615 990685.0 101.995140172271 1181568.0 114.073423022262 62662130.0 127.03222555692 4696514.0 127.081178438345 10999132.0 128.040085859381 724327.0 130.060045045821 3511701.0 143.06934696188 19506953.0 153.060394297876 3832725.0 154.992258346541 18574763.0 156.034779027088 4913091.0 157.089745216771 178506862.0 158.089661285724 20609457.0 181.079057613068 5811601.0 182.969290052984 13920969.0 209.098070023574 2202098.0 211.000467232136 118673095.0 211.107760650974 15493946.0 211.99957568137 9779204.0 212.117038306675 3905392.0 212.997496375256 7444415.0 227.03220797037 13974530.0 229.011784503816 11805841.0 237.016166597947 11812605.0 239.055356959183 6727059.0 240.050700289777 3245809.0 240.058987122192 2666957.0 253.047743932437 8591863.0 257.113532295932 37477567.0 258.097829676371 104316303.0 283.061035728532 1483604.0 329.15312761282 16717103.0 341.207275674194 849848.0 342.149108121168 8368804.0 343.149777233033 14251513.0 NAME: C015 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 235.46 RETENTIONINDEX: 1656.403509 NUM PEAKS: 52 81.5257171655814 2342972.0 116.088989702621 366927024.0 117.088566719023 18779495.0 117.092247982898 18608741.0 118.085751190676 23496966.0 125.053035248521 14136115.0 132.075896410065 24306761.0 132.083778515899 333711935.0 132.089601787336 6373323.0 133.0728587722 4553810.0 133.087207459741 24346673.0 134.081033973201 12128052.0 140.076335084148 17890106.0 142.085157136161 42269261.0 143.081040162173 15954185.0 144.047595179679 28255023.0 159.070534507671 80444141.0 160.070519411508 3549888.0 161.067881506645 3548441.0 162.05799001229 1293169.0 169.078970408662 17221701.0 174.076337630878 18631839.0 190.088324913941 66324581.0 190.125274394584 33897102.0 199.072442726318 13117215.0 202.073511069937 96350788.0 204.051039571696 31718126.0 211.027422474273 15347040.0 227.066888327164 10205330.0 228.050593694055 6971599.0 230.129433815993 22675313.0 231.133869389741 403614327.0 233.13059513764 91994730.0 234.13482856447 3513995.0 238.038440194626 10702414.0 239.037391060781 1905808.0 240.034854912293 7657400.0 242.102443600672 14934741.0 244.081901779873 12468537.0 245.089202126751 44768875.0 252.053950481703 757229.0 258.120872110843 149452229.0 316.121419149075 38568672.0 317.12223565963 7838937.0 318.119318279455 4981470.0 326.086565186981 916483.0 326.108780005433 171435050.0 326.117824946546 2488856.0 327.10935199278 40422930.0 333.147777169734 16086741.0 422.166173727523 2682476.0 423.167519530481 10948363.0 NAME: C007 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 255.61 RETENTIONINDEX: 1743.632479 NUM PEAKS: 119 74.7662269069405 28659501.0 75.0165394537007 5408289.0 75.2655505326648 4908677.0 78.7739813661436 5229360.0 85.0760482452284 4319555.0 85.2687580277009 4315013.0 89.2764898057007 16566122.0 89.2782060538666 3983713.0 89.5264619681224 2672321.0 96.783784673388 8099779.0 101.041713200275 48886049.0 102.041281120941 2174203.0 115.020972177741 7215871.0 119.052038377979 7917522.0 136.972071099239 17080140.0 151.033807130423 14926420.0 154.982575945852 9596911.0 164.958667018442 13730826.0 166.055671420874 4951709.0 178.974200966683 10155080.0 180.953525448273 27142382.0 180.990025741337 6341291.0 181.952867865781 7869793.0 182.969329530525 23307021.0 192.000421566834 9112943.0 192.989918180386 21827190.0 192.99778111437 20801165.0 193.016544790042 12470944.0 193.979653193508 6913030.0 195.005686443198 35570417.0 196.00493437914 5265356.0 196.984750877344 24453721.0 197.002488746995 3118590.0 198.964265232886 21423295.0 210.028921411283 5615519.0 210.991145612806 26675189.0 211.000507408305 293063162.0 211.00515948695 12209486.0 211.999398375777 34586347.0 212.004861571041 12406371.0 212.979805239834 5609871.0 212.9975042017 26197580.0 213.003978112468 10831067.0 225.01612303133 22333511.0 225.052797955866 206057626.0 226.060565492441 3389954.0 227.032302406818 46629127.0 227.052799888971 12772356.0 228.031372303201 28605623.0 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10213951.0 341.081343197731 276960092.0 341.11888367427 11101014.0 342.082160954159 54098458.0 342.127028260288 21039635.0 343.076683676259 26248533.0 343.125939758345 5494072.0 344.079681545077 3228995.0 355.096548498127 5639384.0 357.053452616687 770518.0 357.112852227816 1419826813.0 358.114507264212 308133709.0 359.109392208617 135315300.0 360.10918270164 21795318.0 361.106769057519 2647198.0 370.121305630407 77253072.0 372.117239703046 7842658.0 373.090157801307 154307401.0 374.090145897151 40529125.0 375.086930821141 14879746.0 376.088465780235 3201446.0 387.141801800076 194716594.0 388.14272049295 54288141.0 389.121794330345 51552580.0 389.139716910748 26455325.0 390.122870081354 15811973.0 390.14085468152 4743299.0 391.117665384179 7388552.0 415.13661717973 18122344.0 416.13820741755 5229472.0 417.134378998117 2097641.0 445.147054985178 149695331.0 446.149250684875 44505012.0 447.142729535056 21358582.0 448.145457454299 5816090.0 NAME: C042 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 271.39 RETENTIONINDEX: 1813.489583 NUM PEAKS: 31 73.0496913278189 28814308.0 77.1200656369992 2610968.0 78.0116637721411 1903654.0 82.5993944596822 2937109.0 105.14829183878 6300835.0 120.052745765447 1591256.0 121.04598949235 6258690.0 124.163519100232 5753581.0 127.06855868316 6761920.0 135.077108142192 4645122.0 137.941234310306 5497287.0 142.085584756459 19497605.0 157.11542090916 241699352.0 170.234042335997 4071716.0 181.149572704242 5692404.0 182.074490789042 9160864.0 187.102405332504 3278126.0 187.108071237175 8927372.0 196.08992454356 4156821.0 197.0977124259 4237990.0 197.177720887346 10094494.0 210.069579445585 4771734.0 225.092168639625 12436256.0 240.135122398135 10899504.0 256.1657476594 171285128.0 257.168967084637 18606029.0 258.162446023868 14108970.0 278.291413696853 3978698.0 286.414411533465 4701336.0 287.113120857513 14834782.0 373.20242050704 7382425.0 NAME: C004 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 281.14 RETENTIONINDEX: 1864.270833 NUM PEAKS: 133 73.0442774196692 43427043.0 76.7877765636581 36867611.0 82.0287764397131 14403247.0 84.0264189057457 44227273.0 87.0261244420359 8119251.0 89.0417212260272 300309561.0 90.0413382064351 20241402.0 90.0453293598109 10529116.0 91.0210449471361 6002447.0 91.0574195592591 77536294.0 92.0570057716064 6831570.0 100.021290957126 40776047.0 101.041722098231 38070287.0 102.037003084157 14788815.0 103.057402645866 742366453.0 104.056941844155 50265736.0 104.060640427731 32476058.0 105.036669173611 4356477.0 105.054350992755 36464664.0 105.072814053772 42586321.0 107.052274593264 21289591.0 111.02610348604 12029133.0 114.036949079325 17218401.0 115.044830373125 17317329.0 115.057399403328 16868654.0 117.036565950721 250369120.0 118.036189570718 18095275.0 118.040028705771 25210706.0 119.015816266648 5679009.0 126.036946884123 11074836.0 127.057374364192 14534823.0 130.036220392438 62692526.0 130.039995757391 64758855.0 133.067622940029 155881977.0 142.068329871816 165445429.0 143.070182252456 18651954.0 144.083841374779 11601770.0 145.06788275214 20209322.0 152.05263386683 20108742.0 156.047360880423 9705058.0 163.060372867003 65510626.0 165.057216241631 11870122.0 170.063258457184 16748280.0 173.068039789864 43110036.0 173.086694269178 201267523.0 175.060488740021 36958850.0 175.083532346585 41712896.0 176.061460287086 15926551.0 182.063212995492 28363578.0 186.09429568096 23735661.0 189.076169715928 825029623.0 191.072951063098 51478583.0 196.078730622868 11852501.0 198.094356625603 30089811.0 200.055578733836 21240668.0 200.110164270208 18637146.0 201.099984383691 170434790.0 203.055325630312 10558307.0 203.091763731358 33930527.0 205.053200643873 18438847.0 207.086610369153 29693365.0 214.962016695882 11203354.0 216.317732137529 7826622.0 217.071023488157 72705727.0 217.095083420724 54995937.0 217.121796787879 50243146.0 217.166426338473 9239645.0 217.900749229103 7653546.0 218.106794379465 334685948.0 218.111164744607 345419754.0 219.10442246025 200256816.0 221.084059323829 134852300.0 226.113084127754 47047242.0 227.116801955308 8932805.0 228.086848745893 11783707.0 230.066158666165 13496526.0 231.086947416196 49649794.0 235.119062770912 13586188.0 240.08721243609 29102373.0 242.102369579214 23904129.0 244.118344303396 97250619.0 254.102694408539 15597106.0 256.118437672343 78739849.0 260.113103825249 47767703.0 262.130014540454 200988583.0 263.138573404215 53408535.0 268.118306919701 28596285.0 270.097678093505 12115606.0 270.134141208722 19974347.0 272.113437044862 28234289.0 276.144462665628 27720147.0 277.147232129808 769954256.0 278.146892922202 115217293.0 279.143784551238 56035231.0 288.126437112534 54520275.0 289.128218919886 16764007.0 293.122628474483 14301867.0 300.144341828753 33176785.0 302.123699256429 10229334.0 302.142369213994 57143899.0 307.157207611693 1278188117.0 308.157842265781 259423411.0 309.153358236607 124942652.0 310.155034853292 35092151.0 313.13794281126 9929507.0 319.13837209334 35159018.0 328.158116067274 14357421.0 330.136513260744 49905906.0 331.137963917645 11826973.0 332.154553184823 25824792.0 333.160508063619 64490793.0 334.16898677718 107798098.0 335.156265735477 16470528.0 335.168937214244 30819530.0 342.136313045773 10306765.0 344.152591810826 21798292.0 350.162009338002 27136149.0 351.164342942217 13379794.0 358.167933699256 29617511.0 364.17811863351 334806610.0 365.179941921808 79125623.0 366.175689249457 29985899.0 376.178658020756 27285941.0 377.18063775328 13348755.0 390.195061114161 13993459.0 432.186649360652 22112168.0 433.192400997591 14756847.0 464.212596374886 14461181.0 465.21501265446 8807847.0 466.229037894481 11598169.0 522.237414197299 6572270.0 554.264791787775 8367305.0 555.265568698089 6612134.0 NAME: C002 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 290.89 RETENTIONINDEX: 1915.052083 NUM PEAKS: 154 74.0420834639321 120682786.0 80.0494750602472 12339346.0 82.0107698705264 8113847.0 82.0525502295731 60894902.0 82.0651194565621 69447188.0 83.0311632951016 17182147.0 83.0603552165549 26106020.0 85.046840423611 36500190.0 86.0420827109742 437807591.0 87.0453942386005 61802493.0 88.0577103462022 126672522.0 92.0526600111699 12421233.0 94.0651670460976 18848709.0 96.0263813762539 14381972.0 97.0468986440212 15794212.0 98.0421044995257 61798780.0 99.06249129056 8628267.0 100.003287517863 26090881.0 104.052665196453 62263260.0 106.068269556965 10590759.0 106.894750634963 10256492.0 108.892711554142 11334123.0 108.910444165148 11643908.0 110.042107118335 36696327.0 110.908343397409 13030309.0 112.057747931751 202767274.0 113.023768186909 24015489.0 113.060990726567 11748906.0 114.073420371446 118499512.0 116.034576517123 25573830.0 118.013833408793 16053275.0 124.057702695463 27174358.0 125.053020535183 10497273.0 126.073371777015 116026001.0 128.089034552709 1076874098.0 129.088615400632 49671667.0 129.092275725785 64644162.0 130.050240665132 211482345.0 130.085929598478 31261544.0 131.050293706342 20915133.0 132.02961924114 104192915.0 132.047128086909 12094980.0 132.066113699847 16131826.0 136.941688061638 81146638.0 138.073445775264 23634965.0 138.939710087807 74853849.0 139.0686036981 52754759.0 139.081144509926 34483099.0 140.08899268638 293228811.0 141.092347928277 65071812.0 146.081595655039 145607206.0 147.080815648938 17595931.0 151.068736822218 10434254.0 153.084293111734 142395683.0 154.067420851191 38774968.0 154.084420613659 52714657.0 154.091894366848 8040303517.0 154.099503530777 38324808.0 154.104655547101 443159050.0 155.091615331178 372481990.0 155.099727288506 1310679140.0 155.10781250826 49431503.0 155.112254523726 44722686.0 156.105471106688 166859587.0 156.120166450827 7207510907.0 156.127862778166 41072907.0 157.097093417462 32026839.0 157.121496619714 926586633.0 158.099385920317 12616679.0 158.124946605491 234352340.0 160.097096389934 45502811.0 164.094075508998 34423231.0 165.084107046349 8145865.0 166.079422233971 178017216.0 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10085174.0 228.123249098843 71535895.0 228.159905893646 362434420.0 229.161937176139 38367663.0 230.11510202532 1523196176.0 230.139090546109 293710971.0 230.156245628046 45899538.0 231.116370377997 120829979.0 238.119217265137 947506152.0 239.121427840401 63610601.0 239.139249070531 39299143.0 240.099210617648 7249600.0 240.115927718166 52952233.0 240.123288794265 76462964.0 241.118888018358 41168985.0 243.170568177597 125330108.0 244.154610797799 67993804.0 254.129501750287 22468081.0 254.15027250779 3541758949.0 254.166344878179 23375802.0 255.134464422483 9943127.0 255.153455142685 389823786.0 255.17059633608 62094050.0 256.146875761737 243800132.0 257.113547269649 157019561.0 257.15089582724 26466261.0 267.116330800132 19910509.0 272.149988875225 105632286.0 273.158421055509 86183840.0 274.146840544661 38353426.0 302.178660705055 15925694.0 304.15803854925 24147305.0 313.158276970897 15473630.0 317.225363435622 262506151.0 318.226361789138 56804918.0 319.222337550035 23286345.0 328.168552290245 125300682.0 329.189024733197 158066255.0 338.153719073072 54058937.0 339.154593618751 14921199.0 356.163893265203 202635184.0 357.165536021859 53046367.0 358.15756032522 10878972.0 371.186890075188 108573235.0 372.188435718142 25975848.0 NAME: C032 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 293.8 RETENTIONINDEX: 1930.208333 NUM PEAKS: 37 77.0385700377892 5323543.0 97.0284464523265 17181168.0 101.057276691524 24373530.0 101.061050318588 23362152.0 102.0545547641 18000207.0 107.049178092153 5259667.0 117.056256394175 19331208.0 119.049208444226 6556810.0 135.062499714989 46031035.0 144.053477738533 13635725.0 161.041476402708 11508318.0 169.079018375922 18215238.0 175.055505897625 9113762.0 176.052466278487 24452258.0 179.052334497828 3213462.0 180.090606856118 23492333.0 184.087743496986 9633402.0 193.067673166181 17520968.0 218.07617589558 9295248.0 218.090165214098 45345145.0 221.102841025724 24047780.0 248.091817520042 9584686.0 250.071128737698 39717545.0 264.123968255395 30111084.0 265.103712182846 7436142.0 265.107288629308 75402743.0 266.111080001919 24900167.0 267.086687778924 32556612.0 268.129715772248 30785623.0 282.159255908762 17786888.0 283.154778825553 21397685.0 296.160515979017 12792658.0 305.105780505281 19382666.0 321.153363611387 47305902.0 329.141929921441 15317245.0 332.158873244121 13684549.0 421.207975743072 24226802.0 NAME: C039 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 294.04 RETENTIONINDEX: 1931.458333 NUM PEAKS: 33 70.0371775180723 9802034.0 79.0542666937278 8688980.0 89.0386794726954 11620255.0 91.0542504618771 30947093.0 100.057744254947 496769873.0 115.054168772455 6832970.0 118.065786334856 15147158.0 130.031878160532 72453339.0 147.02636157237 5271163.0 151.05716747583 7189660.0 159.094722405838 132067111.0 163.096954971874 92944620.0 165.073061690929 21387568.0 171.047209275619 17771318.0 183.083656577519 22405730.0 195.094697043323 12237813.0 218.102502561969 5983687580.0 280.154644213041 824926354.0 281.157982765931 132165993.0 282.15088194224 50345725.0 283.117879745799 11305583.0 292.116310171817 28849929.0 314.123625565021 14770799.0 319.157013077887 520878103.0 331.157793066718 48572665.0 333.136698745019 225287147.0 334.137621195451 65125521.0 335.132556913122 37587085.0 354.1735334822 259207371.0 355.175653733993 74511530.0 366.136938125334 8687761.0 382.167954545109 54003502.0 383.170213072623 13715188.0 NAME: C033 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 308.58 RETENTIONINDEX: 2007.666667 NUM PEAKS: 37 73.531605989471 771447.0 88.2802088536002 2354610.0 88.2818766644288 646520.0 92.0363412263476 2328206.0 221.067303451741 3755641.0 222.051669040714 10524048.0 237.061565171865 687333.0 238.083098637492 8557483.0 240.062245509132 10178596.0 256.093861318806 17484094.0 265.057118076144 9145518.0 266.058334909219 1732081.0 269.101188102132 9654992.0 278.101525992935 22792825.0 279.072861058162 5897290.0 279.108770697625 36753278.0 280.081173889904 6128749.0 280.107485275548 8521895.0 281.087787944372 4837816.0 281.105519178582 9807942.0 282.091190977393 3649387.0 283.084961315329 15684056.0 294.132890613133 55588073.0 295.103547633807 43574953.0 311.081455573088 1326825.0 337.096419323323 6588349.0 338.09676853852 13272175.0 339.09323718716 999466.0 353.127560017149 144550661.0 354.128795201405 49424632.0 355.122537504109 47330949.0 370.149102508131 10849913.0 371.138589402205 14600447.0 372.141582293114 4502669.0 411.142649067185 2314906.0 412.144697958491 466093.0 480.136478938358 1216442.0 NAME: C003 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 319.68 RETENTIONINDEX: 2069.333333 NUM PEAKS: 135 79.7880892478518 18841042.0 81.0447736395215 11849310.0 82.0287915205732 8641431.0 83.049137600019 33038328.0 84.0525192390775 7478871.0 87.0553285125512 74200004.0 89.0417142929142 74233823.0 90.0370022508945 13992895.0 91.0210436941179 2390862.0 93.044785299243 7452819.0 94.0525975127288 10453244.0 96.0444253536972 10903036.0 99.0553397906279 10231908.0 105.044808242391 6408829.0 107.052294660788 6242866.0 109.039650121962 5568695.0 110.047462837666 5061668.0 111.055323802391 5873056.0 112.039298026444 3965753.0 112.063146344341 6515958.0 113.052882942859 8276419.0 113.070935069309 6091506.0 116.06489332999 7651769.0 117.052272989142 3424764.0 119.060398059581 5015688.0 123.055298722957 6914458.0 126.036934304886 7725659.0 127.068555548084 6308443.0 129.036692025662 122379411.0 129.065799497037 22459026.0 129.072869578599 357742590.0 129.084157333304 8540678.0 130.068355771428 19512498.0 130.072660895986 17001807.0 130.076400507348 21643851.0 131.076042114677 42394426.0 132.075235945687 15098771.0 132.083789835617 26794170.0 137.070988883611 9859706.0 138.05493224095 3165654.0 139.051175003371 7069320.0 141.047778003792 23946731.0 141.065923570004 9330027.0 142.055705069575 6974963.0 144.08382621206 24138104.0 152.052612709208 12445682.0 153.047862201653 13551007.0 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209.11035836202 11298196.0 210.094325451895 13575347.0 211.089848595549 23856594.0 212.097009756898 13775311.0 213.105228486782 73929890.0 219.09527736534 8505195.0 221.074300407885 14508487.0 225.105533091326 19016199.0 233.102475979575 15389167.0 242.10246806473 19687380.0 242.126657609235 11066324.0 243.134206462776 50646552.0 244.119452816047 30022076.0 245.114820894281 11088338.0 254.102870594529 5350655.0 255.134441237269 46732255.0 269.113908264442 46534893.0 270.134437529958 7090136.0 271.128972048701 37425633.0 273.144669229945 9722721.0 274.128730992046 139451474.0 275.131908166958 15282348.0 284.113416878425 8739042.0 284.137011207473 19427028.0 301.139887685895 13069124.0 303.156554156078 27321286.0 309.144715592211 11863564.0 315.155169787866 65230453.0 319.157101342607 733557628.0 320.158352325734 176280305.0 321.153241677135 74811478.0 322.157191869663 33601762.0 327.155355207603 17725445.0 333.166397555812 53890077.0 334.168322787397 15415305.0 360.184205186806 23337977.0 374.163526061853 21552675.0 399.195205285978 19867111.0 401.174241468972 35504809.0 417.205717817748 23250105.0 417.241711757457 19573381.0 418.207654920137 17403027.0 418.243205616146 12152742.0 475.229231161579 2756806.0 489.245871828029 38098072.0 490.247019499098 8845886.0 491.244269926889 10775524.0 523.250368109965 33514393.0 579.297280589764 6860747.0 595.292757936577 18386300.0 596.292128391308 11382024.0 597.290217290809 5672650.0 NAME: C040 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 321.31 RETENTIONINDEX: 2078.388889 NUM PEAKS: 33 86.0600682921472 9381159.0 95.0603938490297 15521059.0 97.0397339680025 24014067.0 101.041727191915 11405177.0 109.076031398849 6450381.0 110.060064337551 4270169.0 114.054970932673 26844038.0 116.052581648017 64632103.0 127.057390248286 25205024.0 143.063465628786 15227989.0 153.066212511408 20308902.0 155.052193908908 11192129.0 171.094683162695 145870739.0 173.086678279934 138408757.0 179.063456376317 25151325.0 185.07395505389 10245677.0 189.105132424236 17876612.0 194.089437340891 11945652.0 204.1102479839 32749740.0 207.032182874338 216347643.0 212.073668395226 6004502.0 223.088883694464 20724810.0 227.121667702625 16834252.0 235.100064731668 15241152.0 243.114688975684 96867894.0 255.11588382923 27970144.0 259.141882711861 14063033.0 260.113279665034 10908440.0 285.144932643761 43021732.0 286.128932061527 13523103.0 286.148425364417 16693436.0 313.139639980503 6608351.0 375.195189950703 13408933.0 NAME: C043 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 322.55 RETENTIONINDEX: 2085.277778 NUM PEAKS: 31 156.059933874872 8912861.0 177.039648677453 4799821.0 181.115563600531 7195900.0 193.09487906926 15763835.0 200.09747430305 23843031.0 231.116037759149 39959069.0 271.118058631062 26038024.0 280.166266545075 7691084.0 289.110428902479 16656379.0 320.145969537816 211414148.0 322.141612926358 22208031.0 331.157608063169 11160482.0 353.091465715207 23781118.0 366.135657911069 13102339.0 367.143453851581 69977117.0 379.161056373234 27830735.0 382.168034222366 63631531.0 383.168988095274 19107154.0 384.162965662993 9508332.0 394.178333716989 15610593.0 419.192353431449 38878069.0 420.193524293788 20283156.0 442.162856005418 77198856.0 443.158896747995 35519451.0 455.178042324859 9719421.0 456.186266752889 95734993.0 457.187818940189 37674463.0 458.182648048279 18615642.0 507.225806261072 36709055.0 508.226752580767 23206243.0 509.224447477455 20751399.0 NAME: C106 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 327.31 RETENTIONINDEX: 2113.024691 NUM PEAKS: 14 107.060453875425 16786624.0 108.031759954569 1145857.0 126.078753273933 6569465.0 140.106992964576 9610555.0 223.16234404227 2833124.0 315.179147857279 10357531.0 342.191499357712 22669547.0 343.195452147673 11955585.0 352.14363537673 164050830.0 353.195131688136 9878669.0 412.227603861564 2097760.0 431.14909170791 2788721.0 431.256719028879 8035505.0 471.251586123075 1314345.0 NAME: C048 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 332.6 RETENTIONINDEX: 2145.679012 NUM PEAKS: 28 72.5340064435056 602653.0 81.5458075142691 748715.0 132.549815754799 692988.0 170.086332975955 14785949.0 209.146835381513 5815023.0 249.09266209649 6128782.0 265.10006445182 42029006.0 280.122070170931 10233102.0 298.129092428406 4634830.0 312.192410839247 3728981.0 326.189386870785 60628380.0 365.164412462921 15415134.0 380.187494204804 6008176.0 381.19028863997 4661698.0 389.247712861929 1064591.0 389.265859120232 2982934.0 390.266611167546 1275499.0 401.210234296709 11323028.0 402.208423769061 9147276.0 407.175441272852 9382473.0 428.20358106623 17386556.0 429.204289307621 8328453.0 430.199491300068 7298945.0 463.284669340964 6008338.0 477.244130747149 11018691.0 478.247323567868 8304980.0 479.242460163612 13437070.0 568.243094623967 1152688.0 NAME: C031 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 343.13 RETENTIONINDEX: 2209.611111 NUM PEAKS: 37 72.7865025490946 3119452.0 84.0570125020815 10351640.0 96.0569661170095 2101245.0 96.0933491830713 8713172.0 115.05421543577 2196595.0 129.056845534746 17608689.0 130.066123207302 20961857.0 143.031168061935 1238230.0 156.02646872089 2359707.0 170.041790350486 9668481.0 182.042138540521 1578868.0 187.081147591519 10230195.0 190.104681372046 18745425.0 191.10831419311 24334094.0 198.071978866131 4511635.0 199.081355814471 1538475.0 200.085103935158 378722.0 200.089020900464 36174698.0 202.09361267595 12120104.0 202.104399178954 1496153674.0 202.123405237656 6884529.0 203.108034494641 185788584.0 204.112019482859 10298841.0 228.031146874981 17202036.0 291.150224848427 252295104.0 292.14944436683 42884849.0 303.171143784156 22701791.0 315.135057127894 26685169.0 339.271102342351 5201728.0 340.274555519105 1187572.0 357.281508371165 1404552.0 378.173284553302 10451091.0 378.191794242698 7062388.0 386.21095819071 8210209.0 405.185483504135 9722900.0 408.094303631496 1224219.0 415.227090004689 8222201.0 NAME: C023 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 350.31 RETENTIONINDEX: 2249.5 NUM PEAKS: 43 77.7885574396821 1590119.0 124.075788278623 5681187.0 125.083506885518 5177663.0 144.047612810238 5133252.0 166.073706194287 3707793.0 181.079090288901 19322318.0 195.094738008829 17210348.0 197.110298763064 33071661.0 198.113793195862 4728406.0 209.074856013102 30425501.0 222.081884374246 20934434.0 222.105547760039 34080322.0 225.105381556765 43875541.0 226.10999825976 5271837.0 236.085093344827 5629641.0 250.100377911659 17847527.0 252.027456629912 1280764.0 268.058077173001 804408.0 284.089633213583 23032355.0 294.104467454403 17022037.0 296.089123702051 15944328.0 308.089752425178 1381989.0 311.160339268322 110100448.0 312.162791273021 14416832.0 322.104907894833 3119179.0 324.066773859332 589405.0 336.155480659395 24224181.0 337.163122984553 16293373.0 340.097839296447 2734342.0 340.149205503343 18352504.0 341.152768689947 10213101.0 356.129478542785 45440125.0 368.092935453573 2180163.0 371.129225115983 18114648.0 372.129927984702 7143897.0 386.103116306562 1141137.0 426.135464427951 3630137.0 458.143591165157 3108388.0 459.144017929584 899107.0 502.204686596231 8626039.0 504.203250053874 3671689.0 604.221538169222 1054387.0 605.223365106083 750123.0 NAME: C017 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 363.28 RETENTIONINDEX: 2321.555556 NUM PEAKS: 52 71.5249297468395 246824.0 72.0444156740603 1726774.0 96.0444072131039 11266100.0 112.039308708706 6790422.0 113.047087267754 595753.0 138.054901673707 1710118.0 152.034126557822 21633027.0 156.023701807881 1967786.0 160.039220578349 32923367.0 164.034044369769 499581.0 166.050528490317 6718530.0 168.059981182251 4640395.0 178.04953633373 8240390.0 186.094306390545 25321594.0 187.097681648484 6160124.0 199.065318185637 8233103.0 200.04959610159 6582750.0 207.047215024998 11624832.0 209.062482948667 4620342.0 228.104835108508 12976891.0 234.058024007269 4152098.0 235.041774349505 9911154.0 236.073540813578 3485184.0 238.053507699979 3142392.0 242.114336943818 20725836.0 251.073039314037 4069211.0 252.068681412175 4503979.0 262.106485915524 7277480.0 263.108393668682 3276005.0 270.073861516055 5128172.0 283.082109287145 12423548.0 286.104988585487 39154375.0 287.107464137544 10058759.0 294.079077738347 832223.0 302.111577044952 2758207.0 324.10782685991 1874408.0 325.091831782177 2035733.0 333.122988617868 4182643.0 339.155423098214 20744911.0 349.103055195824 238665.0 366.118429355055 3199120.0 374.14466736748 4720531.0 384.128590697433 3181947.0 397.131397320935 5250056.0 411.169866084604 1673162.0 462.216349668248 6932026.0 474.17880037619 2245645.0 475.181385923857 2942038.0 481.194310772398 481103.0 564.229867412985 1096065.0 565.232671046918 455344.0 566.230541338632 549961.0 NAME: C035 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 419.04 RETENTIONINDEX: 2687.619048 NUM PEAKS: 36 95.0603974165688 32407725.0 96.0682831727683 18886041.0 109.076038591831 7982766.0 188.128421865281 16057927.0 195.094898298977 19148777.0 199.126238521047 6978513.0 204.099626323395 456431665.0 205.098899425485 31710600.0 207.131269678805 1766648.0 208.102696883827 8646753.0 209.110448313553 15791517.0 219.094951156149 7933252.0 222.118247897013 9312287.0 224.121505558916 9523093.0 227.127097239983 9458739.0 233.110208428279 8712578.0 235.126196735619 11049396.0 243.122924475103 38841337.0 245.066317789903 31579845.0 262.137112258936 6121680.0 271.118026464116 33196335.0 323.184126924107 11429234.0 331.157780054126 26531872.0 361.168017007879 75479202.0 362.169988150521 20893295.0 363.164412931753 17536320.0 404.173578579216 14430179.0 448.200200932766 16691765.0 449.202614049514 12609750.0 526.301181556855 5373746.0 528.299310062466 5674753.0 606.30762070488 4480742.0 607.310524726956 5466162.0 621.33034309982 10593067.0 622.333291642746 5309767.0 623.329947150646 3299604.0 NAME: C047 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 422.18 RETENTIONINDEX: 2713.859649 NUM PEAKS: 28 84.0808191171686 103468958.0 88.0577475337021 8848518.0 98.0964571576452 16061374.0 99.0998078996579 2174349.0 100.00327941202 7260138.0 112.112091323483 16111434.0 118.104687668833 2169177.0 139.068634728094 7008898.0 155.107952200175 30701320.0 155.112350628434 8291470.0 183.13107483676 16644478.0 185.146721109425 3122275.0 197.146708574463 2805993.0 203.139197668849 3424101.0 215.140027552841 9165781.0 229.155358701312 22347634.0 244.178463814469 1523884.0 257.186632571696 16541112.0 258.189911048901 4297129.0 271.201952016643 4903824.0 273.217586753219 5116647.0 301.194683298178 5009860.0 372.267671753689 7130700.0 373.175782428382 9590811.0 374.181671825121 13597700.0 388.299098027846 1856218.0 547.389445054236 2088026.0 548.391059375424 1164631.0 NAME: C024 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 424.04 RETENTIONINDEX: 2730.175439 NUM PEAKS: 40 82.0651263569676 25308880.0 92.9923118680449 16012167.0 94.0651723611115 18262450.0 106.894778739843 8499083.0 108.892755028855 10025072.0 108.910464238813 10018665.0 110.042100519649 5719833.0 110.908368345928 10546721.0 113.065488251705 3653171.0 146.117107655767 32728599.0 154.068046860701 10256673.0 167.099734800349 27569474.0 174.10381124341 10875667.0 174.112715553449 1374226795.0 175.112210626881 186301499.0 176.109484907921 77341701.0 176.115627055979 11947090.0 183.14363558598 3122862.0 198.113272140702 5672910.0 202.14398863116 5224970.0 211.162373182354 3984101.0 226.113237521737 8140673.0 237.141986562463 8791332.0 239.157252324119 6947219.0 256.118482093067 12826496.0 269.1682924135 14348202.0 288.144510500905 47092313.0 289.147739066377 14621715.0 383.181393903392 36640225.0 384.184939233516 13794476.0 415.190604017868 5365814.0 416.191186535682 4499496.0 440.221484659875 8682110.0 444.228496623713 32384256.0 445.230540241054 13763485.0 482.218855944403 8976329.0 530.271895174229 23060424.0 531.272877641484 12909294.0 532.269866294195 6721522.0 545.295284438011 6399860.0 NAME: C022 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 424.58 RETENTIONINDEX: 2734.912281 NUM PEAKS: 43 81.0573376366625 3562488.0 94.9892845847694 3674630.0 104.052672604488 21418307.0 110.096434596163 9969661.0 114.073428499901 155475232.0 116.089026787899 1574885266.0 117.088575456065 70784735.0 118.085795569372 34843255.0 129.096900718872 103842083.0 130.096424956022 3537439.0 130.104732313687 128212693.0 131.104195171215 4285997.0 131.108106912226 5547407.0 141.096739267978 4815919.0 142.104767574255 509329028.0 143.108017488306 39968261.0 144.120327874097 2393485501.0 145.12173923044 77539295.0 146.123009722424 16238684.0 152.088973772447 5357544.0 154.104708801686 63215785.0 156.120247878266 418910163.0 160.097244503421 583186312.0 161.096687688088 73127265.0 162.094031165753 41078258.0 170.08258812398 13533638.0 172.0972937679 688687598.0 172.132676016457 3677741.0 173.097351471245 93145255.0 182.13592579777 10898812.0 186.112685146004 83531516.0 201.136154093747 101891375.0 202.135625702837 7645841.0 203.133082621727 6458697.0 269.186400344032 4397744.0 287.179115764836 8122367.0 299.233271021225 12118602.0 303.209981393679 17356689.0 329.225591576827 39029170.0 330.227101851677 22295674.0 331.221579609236 22559073.0 346.258691633891 7261684.0 347.253540501442 2643142.0 NAME: C030 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 429.44 RETENTIONINDEX: 2777.54386 NUM PEAKS: 37 78.7740531759659 645618.0 79.5357286288103 801248.0 81.0335514238126 13297955.0 115.292633558058 424452.0 225.016197747059 652487.0 230.078810032037 4830561.0 255.086554559247 10405199.0 315.102721812664 44899033.0 316.102389737487 8795064.0 317.081716363089 7692971.0 317.141985119681 6662863.0 318.082488852615 717401.0 319.078790440608 1439712.0 342.149036618437 10085625.0 343.15728471608 11595391.0 345.13655980155 8350972.0 371.129441802782 9740712.0 372.129827086617 2220080.0 385.108311678976 1210089.0 386.134294504807 3000813.0 391.117143776424 1641688.0 422.115869133579 1065019.0 423.123156299875 1273668.0 430.15356607848 5088240.0 445.147122221048 24141183.0 446.149390657122 10155114.0 447.142657769277 8046928.0 448.145703168269 630739.0 457.148443398341 594920.0 461.169944823223 2623695.0 461.178812403343 52320696.0 462.180517288488 18531358.0 463.176454840769 7765411.0 464.17694772706 3514790.0 533.219885049753 5925076.0 537.196467484454 1477548.0 616.232702617502 612011.0 NAME: C038 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 442.98 RETENTIONINDEX: 2907.222222 NUM PEAKS: 33 99.0804884227928 3200739.0 106.065225480003 8906112.0 117.07012981231 22591795.0 118.065215169466 8817869.0 128.062047037701 6952364.0 143.088680889014 22230277.0 148.075647089784 7462412.0 167.088723643923 7473684.0 169.104319112695 10907533.0 170.108122394932 1128824.0 185.095395837561 3577942.0 185.132380916644 3362634.0 193.104078598795 4431494.0 211.111807798743 8977996.0 211.148156111988 6752012.0 212.110165228441 6784988.0 226.089535059062 15185348.0 233.102515965042 7940032.0 255.122979031483 7906659.0 261.167212087518 1694859.0 273.167378839384 3167347.0 292.172909927809 2141806.0 351.217488143476 2845076.0 392.214532169021 2391046.0 393.227141019897 5900852.0 460.283095533751 1163129.0 481.262106443751 6423818.0 482.264034187953 2330060.0 484.280021734427 3011739.0 552.348366341111 2284701.0 566.351974463013 2747288.0 567.27727231121 4861778.0 568.279454709462 3420002.0 NAME: C026 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 466.68 RETENTIONINDEX: 3130.526316 NUM PEAKS: 38 136.039304645197 22701241.0 139.038996520846 745717.0 159.047273175015 8890554.0 162.054978603596 570773.0 167.033840626288 6408534.0 187.078483525238 4990846.0 192.066380296325 8265523.0 196.060509740673 12112124.0 208.060638207996 5353250.0 227.073605801185 7713301.0 234.074893224332 14841417.0 235.07936789149 937541.0 259.141764658932 22735857.0 270.115652387086 17104463.0 298.110609077946 33064195.0 299.113567689431 8775380.0 300.144316983652 34040196.0 310.11043214709 4131584.0 324.12633578117 15927030.0 358.149702869035 13042085.0 376.161028159043 7153436.0 414.176139400716 9074555.0 415.178595464901 6276356.0 443.184966351151 1475104.0 478.210856498545 18468268.0 502.419688454427 603309.0 504.209456792547 329424.0 504.22591790075 14337099.0 505.229611771036 9594940.0 506.224401680961 4137829.0 552.266802257116 6209498.0 578.247193943156 1696639.0 579.248662341027 926190.0 594.27700383899 4948544.0 595.281245956406 5439786.0 608.312095522762 2270125.0 627.308707841513 2019744.0 684.329277730748 2352283.0 NAME: C005 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 470.86 RETENTIONINDEX: 3167.192982 NUM PEAKS: 131 71.0855421479009 5231278.0 77.0385664511503 17152253.0 82.0732634362063 9054909.0 82.3283746811685 1196631.0 88.3283941477269 1028014.0 91.0542569755102 85402696.0 92.057636778598 7355697.0 92.08419302531 1132732.0 94.0733070011291 3889576.0 108.08883876221 4337453.0 108.09331080561 5382482.0 110.104557499963 3684338.0 120.088927025685 5840462.0 120.093363991862 18136057.0 121.09700673659 1481503.0 122.104467455438 6342814.0 122.109007817844 5501422.0 129.072703863173 165347599.0 130.072766970682 8011610.0 130.076487415793 7214640.0 132.093332978219 9521817.0 134.104632630405 4460893.0 136.120209954776 3822389.0 136.124634436885 1961464.0 137.132483969006 11512690.0 138.135748313291 1167964.0 146.104336778046 9451302.0 146.10895874309 9625734.0 148.124535089325 8543753.0 149.13252530075 23335319.0 150.135578678231 3366619.0 151.147979664568 6653472.0 157.10102000482 20469233.0 159.116757656893 51375551.0 160.124577046282 25802247.0 161.132408952607 30671465.0 162.135832350855 5512666.0 162.140260203304 5791727.0 163.147965907767 29954453.0 164.151233259397 5771386.0 165.163369242261 5318399.0 169.104410526453 8062623.0 171.116827012348 18246416.0 173.132450599756 25484464.0 174.138185081777 9689089.0 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6631668.0 232.213536523501 1154923.0 233.225592367444 20781341.0 234.229302168729 3671518.0 241.195034760735 7453795.0 245.226162187032 10987311.0 246.233759914797 3928238.0 247.241903470725 34088599.0 248.245559155714 7136408.0 255.210974513013 52501395.0 256.213852907184 11854021.0 259.242308351489 14234632.0 260.250198864262 3651020.0 261.258138270148 1401051.0 269.22650899089 1870329.0 273.257550597912 10507133.0 274.265991951803 2894052.0 275.273489793873 9588486.0 276.276406531617 1902902.0 285.257454346804 1168905.0 287.273437026002 1780360.0 290.205978284428 3403602.0 291.214287296408 3280585.0 299.273490922892 3083859.0 301.288738927544 12588147.0 302.291964727734 2839173.0 313.288908703295 4682652.0 325.288562601968 3791998.0 326.296976016767 10070070.0 328.312060049446 31304469.0 329.320206601031 103557452.0 330.323340895114 33413403.0 331.326525286967 4234508.0 339.3045672974 13077766.0 340.312371786765 8034300.0 341.315200175342 2483611.0 342.327498389436 2394411.0 346.263737151805 1026815.0 354.32383876836 21123999.0 367.335904659768 5021631.0 368.34317293615 92837071.0 369.347017588821 32248471.0 370.350561179242 4967588.0 425.359787963844 1281367.0 429.354633109529 1368500.0 443.370317749092 18463087.0 444.37413582235 6464131.0 458.394395914106 33036024.0 459.396960465854 12742119.0 460.400687283673 1861667.0 NAME: C034 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 472.04 RETENTIONINDEX: 3177.54386 NUM PEAKS: 36 79.054276509157 50410573.0 79.9256271001622 36323371.0 81.0699028490817 65792852.0 81.9236143390691 35303738.0 83.0855197742773 18108705.0 93.0699125441727 55534987.0 94.0777641868923 7428152.0 95.0491703642809 3995554.0 95.0855228641286 86321279.0 97.1012304653706 14710484.0 105.069966409147 82496797.0 106.073243719929 8197837.0 106.077731236607 8811881.0 109.101180470828 48620387.0 111.116884954921 13068754.0 115.054173067603 18587691.0 117.069989480068 42990806.0 118.077691617587 9087869.0 119.085572568403 74987843.0 123.11679448774 26328027.0 128.061976196738 11577519.0 131.085646471898 48783281.0 133.1012370695 52201958.0 135.116884989063 43702141.0 143.085500237204 39176611.0 145.101085467268 86974867.0 147.116848701127 45103339.0 154.078965344867 10956674.0 158.107366995179 10730788.0 166.072565291926 4763479.0 181.103947567113 6771507.0 257.226481917835 3067305.0 271.24217886118 1666197.0 327.30434938533 8322688.0 445.38549209862 886812.0 456.378147711695 1982267.0 NAME: C046 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 473.25 RETENTIONINDEX: 3188.157895 NUM PEAKS: 28 169.091814824045 15401811.0 181.055328401712 7488355.0 181.067404235639 10688882.0 224.0738886392 10720860.0 243.122997622351 82545248.0 250.089657359438 11357700.0 254.084524085365 19125123.0 255.087579796205 6979457.0 270.134154286255 10720655.0 292.1001454618 9510818.0 317.141993943707 6884769.0 323.112474020727 5931066.0 340.139652175563 6005615.0 356.134491294237 22977941.0 382.15043389183 23731272.0 402.194149068429 11077599.0 472.200233326038 12359994.0 473.201914910151 8470607.0 562.252270006814 19690025.0 563.252100037042 8694890.0 609.314457944314 1306961.0 628.305877521448 1867711.0 636.271611633537 2746784.0 637.272297794106 1540253.0 652.303888309006 6730465.0 653.306439891693 3895432.0 654.302726532633 876671.0 666.319802928903 1899563.0 NAME: C036 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 475.39 RETENTIONINDEX: 3206.269841 NUM PEAKS: 35 107.085516154551 9483947.0 121.101152855244 10618347.0 145.085572412304 8259660.0 179.05223246647 6363569.0 197.086498039355 17329105.0 230.078829355435 6684386.0 251.037265753883 34549444.0 254.198163028426 7344596.0 267.210625620691 772644.0 269.168361439502 5940302.0 271.118092199178 63188229.0 281.226188330672 1420828.0 282.234387687099 1523339.0 326.965485885604 32638471.0 329.141579694069 7241551.0 338.123672322283 2935042.0 341.017166438337 179645236.0 343.244425613751 3330598.0 344.247836580119 12333391.0 351.304108530897 3416820.0 352.307926065663 1042419.0 366.32751353275 1426870.0 372.284344328841 936678.0 385.023014471137 16619837.0 387.002440614842 40889160.0 387.071811234133 47441240.0 399.075385167548 11818432.0 399.32843302461 2121975.0 401.053626852815 143645547.0 417.103726002997 29001031.0 461.090278099879 64865175.0 491.122509223354 28003209.0 535.109167132583 30457185.0 623.183374016273 39315704.0 639.37155606433 1716606.0 NAME: C027 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 553.98 RETENTIONINDEX: 3689.428571 NUM PEAKS: 38 77.8176745906921 1105498.0 78.0684636990198 96306.0 82.0732795848055 9728206.0 83.0855186685394 3813751.0 84.0570203051836 24187326.0 96.0889137639502 13565062.0 110.104528290505 4331643.0 125.132499434281 9242936.0 137.132564763949 12643663.0 151.148014765965 272037.0 165.163722354008 6773696.0 221.225726286574 177335.0 239.094687744633 26374355.0 241.091546207015 2365852.0 252.267876882654 725613.0 264.267689650579 609854.0 279.071777922903 14927474.0 280.263490027391 3433705.0 281.26667063529 618451.0 283.245428279181 11477561.0 295.103228182222 8954116.0 309.260963609748 3057013.0 310.263897463589 2019257.0 311.254766620926 552885.0 311.276719257874 66644267.0 311.297431981013 382907.0 312.280109979739 15093727.0 313.273076732248 5643033.0 313.282260329117 7566843.0 314.276738618869 3451603.0 338.287235073685 2209958.0 339.29029588596 4425253.0 352.302761596925 3169411.0 380.297965788857 180319.0 408.329164396672 436036.0 503.107984232703 8240469.0 576.519464198185 921322.0 577.52028426797 362736.0 NAME: C120 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 685.09 RETENTIONINDEX: 4126.458333 NUM PEAKS: 11 75.0229692071453 2301993.0 93.0698779063908 1663778.0 103.054293606216 15510427.0 105.03356058112 2066627.0 107.049209583129 2707336.0 117.070003671357 12306337.0 131.085664276014 3224819.0 151.057109467382 1307911.0 152.061836547775 1997804.0 165.069686482543 3244386.0 167.085333294048 2425647.0 NAME: C028 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 686.64 RETENTIONINDEX: 4131.071429 NUM PEAKS: 37 77.0385523178361 7668362.0 78.0464678776025 17319313.0 79.0542606689319 2904348.0 88.9510113857997 2439712.0 89.0385704861689 3355834.0 92.057660976223 2879321.0 95.0491811761544 1998774.0 102.04646725429 3400914.0 105.069957582721 5675971.0 115.054182654207 9716653.0 118.077720405861 5394116.0 128.061981218478 4093835.0 137.008549033237 5914490.0 138.987684351396 2553780.0 141.069849381195 2749159.0 153.003209528696 5025385.0 153.069742444283 2210223.0 155.085611606336 1761830.0 161.077981144155 2605379.0 169.034685505322 4162150.0 185.092175287606 1912104.0 192.008016238982 1261671.0 193.016675702985 7164164.0 194.99573281518 18486379.0 196.975032053094 14363577.0 208.101122598463 2611232.0 208.105724404211 4517486.0 209.081187187617 10329646.0 225.042800158645 335927310.0 225.075711292344 4851132.0 227.022154115241 61980398.0 229.001495256691 15378341.0 254.999091183823 2546060.0 283.030754349748 30753432.0 285.027184878933 4699884.0 359.167478739011 3613836.0 429.088685133481 14549168.0 NAME: C045 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 687.16 RETENTIONINDEX: 4132.619048 NUM PEAKS: 28 105.999073433196 1775283.0 160.953991092503 1226737.0 177.984755523284 1479527.0 180.00042964013 1385258.0 180.943758608915 2947399.0 180.961381219577 1317069.0 195.995454001979 3008113.0 196.992752093539 2120075.0 197.974508055988 2732236.0 198.95441899853 1451189.0 212.970014961884 2160212.0 213.006147303489 2386663.0 214.98560992714 3498027.0 220.957069324217 1204344.0 222.936453968368 1331807.0 229.019119616188 6915685.0 230.00074243328 2982993.0 236.98832473252 1185682.0 240.946899738586 2559944.0 253.982966844011 1811236.0 269.977845781938 2553313.0 270.975426915952 1846637.0 270.993770069105 3843846.0 297.079403794841 2265634.0 298.934550867121 1902191.0 328.980928284848 2078425.0 330.960641905517 2496978.0 372.953096157169 1698848.0 NAME: C018 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 687.52 RETENTIONINDEX: 4133.690476 NUM PEAKS: 50 74.7638980336922 1315359.0 92.0621253034594 11206795.0 96.0041781292944 2402236.0 96.9938357952532 2816247.0 142.949133200664 1632731.0 146.07253965804 5600562.0 146.938422598673 3339085.0 147.080066384351 3363357.0 156.093186007163 2830628.0 164.949030139958 6260392.0 178.964482148007 15193545.0 193.979588455388 3340202.0 194.977060323591 1971786.0 203.000954298774 1743787.0 209.011554808631 115823584.0 209.029113642814 19239207.0 210.01053536351 13525043.0 210.02856105016 2845220.0 210.990970491228 26624333.0 211.00836812627 11453500.0 211.990172506941 3030372.0 223.027138632897 5388498.0 226.041539764125 55568400.0 227.039590062704 30315831.0 228.021238834046 8540695.0 236.952057886642 1637840.0 238.967668016334 4121826.0 239.004151623349 3285037.0 254.962852894029 7306850.0 265.020169474237 42733124.0 266.019164029332 8639027.0 269.014505230573 2878028.0 281.051364215883 177490258.0 282.049803555434 38689430.0 284.029739945336 7339074.0 285.009414657485 21693770.0 286.009062250596 5316029.0 287.006757898035 4613451.0 312.950339368404 2870255.0 312.986211377174 2448284.0 313.019993142226 1479514.0 326.982724315442 4863722.0 344.975776862771 10267994.0 345.976092174038 3016933.0 346.046486912175 1754291.0 346.973191534072 1590963.0 382.97408022551 1514772.0 386.969422084375 2096957.0 402.964369782575 1172149.0 493.152823320977 2513229.0 NAME: C012 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 687.83 RETENTIONINDEX: 4134.613095 NUM PEAKS: 57 78.0419846383593 1742200.0 79.0497716096318 1893817.0 85.0284186196566 2191757.0 121.046741626167 6162741.0 142.078087888737 3381352.0 192.997735629267 9539743.0 195.029110650825 3772846.0 205.016711322548 5926636.0 207.066696618797 3714385.0 209.098935410027 6173585.0 213.05754958053 13341991.0 219.06802937228 2601724.0 253.016653119059 43935840.0 269.047850642358 4644691.0 271.027137265637 6759639.0 281.085992168442 2140320.0 284.047997947258 8403825.0 311.073606748707 3371803.0 313.113777264345 2391990.0 325.985953604199 8513850.0 327.03525664153 49155384.0 328.035343658 13109000.0 329.014530869431 3595462.0 331.063707530223 2063612.0 343.084122931946 3769846.0 345.046169172075 8812838.0 353.090427317747 2832675.0 359.09769204202 9873384.0 360.028136457829 10686927.0 360.169639740951 3818378.0 371.040514349465 1472266.0 387.002413998209 12940469.0 387.071825807939 15096984.0 389.068871345424 1810336.0 402.055174276849 12479459.0 404.05195192305 1405422.0 458.971973456131 1214840.0 459.041861218696 1286084.0 460.952039584771 4371596.0 461.021207128847 2869881.0 461.090256355859 17842323.0 461.951796665319 1222018.0 462.091555156095 6970195.0 463.088708091285 2556050.0 475.072310244956 13564752.0 476.003821454759 1471505.0 476.143434019655 13026182.0 477.140480798609 4944561.0 478.141485242814 1506934.0 479.101672410454 3603024.0 490.12632015072 18188437.0 491.122346777972 10290558.0 549.162553092955 24746614.0 563.144239233773 12735845.0 624.183209223215 7134906.0 637.164550513183 3866368.0 698.205944560218 1919968.0 NAME: C020 IONMODE: Negative SPECTRUMTYPE: Centroid RETENTIONTIME: 687.99 RETENTIONINDEX: 4135.089286 NUM PEAKS: 43 109.052235628516 1922885.0 111.044058476785 1730416.0 133.064909307365 1579533.0 137.041722086745 2474039.0 194.053642118165 5252308.0 212.061782732582 10437319.0 267.034768010352 4429084.0 267.068824022318 27744081.0 268.069192256745 2367920.0 310.970568727813 3126083.0 311.004219192148 2666091.0 325.055731606087 7634729.0 327.965549188207 5442532.0 328.962716535303 2722019.0 339.03821058645 6627839.0 341.051986399316 1671451.0 342.996634492902 3939816.0 345.115297423962 3938049.0 358.067243216398 3526875.0 361.025211906011 6516476.0 388.003000430725 3422825.0 388.073272089579 4224454.0 399.005054559559 4141766.0 401.984326631505 5585170.0 402.98179623463 3562508.0 416.036473280551 7221552.0 417.033665098569 4129234.0 417.087073648909 1945166.0 418.994970709551 2648178.0 430.088321970134 10765018.0 431.085366629672 6887942.0 473.09370665615 2502410.0 475.002854889036 2969642.0 475.14184210128 30625723.0 477.070907310139 2271450.0 489.055479984185 1973511.0 503.107930410573 2407435.0 549.092119293556 2513579.0 552.160354111203 1673065.0 565.143723544965 3485979.0 610.132183060405 1997085.0 625.181479977537 3872339.0 697.202597429349 2820429.0