Mercurial > repos > recetox > matchms_spectral_similarity
view test-data/similarity/spec2vec/inp_filtered_spectra.msp @ 17:7627b40601f6 draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8db07edd3b0d2ff778036dec410027ad58365488
author | recetox |
---|---|
date | Mon, 15 Jul 2024 08:00:58 +0000 |
parents | 9ff95a1a2705 |
children |
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IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C019 RETENTION_TIME: 688.11 RETENTION_INDEX: 4135.446429 CHARGE: -1 NUM PEAKS: 21 164.985419247789 0.2949419846671587 179.033979756352 0.1975962017168221 194.04893073403 0.1080780080055076 248.988380501455 0.4192550107623055 251.037178293 0.1975188727945594 283.099929585291 0.24858700581303622 313.053040045895 0.15255184988804857 329.031653006854 0.12152318335456756 341.157248840923 0.33065016037294653 385.022947628725 0.11792404215662944 401.053681557414 0.5558197970588639 403.051400482668 0.10684249115159443 415.106669687654 1.0 416.107049345269 0.3343846089983622 417.104122333661 0.16072829222839785 489.124198650628 0.7880577919119076 535.10922525834 0.17951802003040962 550.163296442538 0.22193082425956692 551.161445828019 0.11285226875001307 564.146181690587 0.10968283775320925 623.183150220198 0.24882510323783946 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C008 RETENTION_TIME: 383.25 RETENTION_INDEX: 2436.111111 CHARGE: -1 NUM PEAKS: 10 167.06348032557 0.2012680241749571 169.042872715042 0.22527813564183466 185.073952424469 0.1146092209329471 224.061333736415 0.637856954108077 241.084284214072 0.5378362429201462 243.086918863664 0.8440889152136807 245.102418520421 1.0 257.113614660022 0.7014464407039914 258.111154671539 0.45403443749116 315.119168534318 0.2802677742648726 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C001 RETENTION_TIME: 268.99 RETENTION_INDEX: 1800.989583 CHARGE: -1 NUM PEAKS: 7 147.065597668017 0.20713460605355152 149.044686744287 0.15021454193335101 183.047097257536 0.2756365347787095 257.066031671279 0.16716705800250425 273.097313808265 1.0 274.099806030141 0.1382750943677773 347.116266654718 0.10796331331103011 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C010 RETENTION_TIME: 271.76 RETENTION_INDEX: 1815.416667 CHARGE: -1 NUM PEAKS: 12 76.0323849976885 0.5337096603553363 107.129167494293 0.17750725429827036 120.05545372843 0.732323548309492 132.054968772294 0.6582449478277536 136.084083848357 0.18110012219874336 138.177598969977 0.10980088538234019 311.387345297053 0.3149229368865709 312.394070075839 1.0 313.396963036504 0.1996701454734163 329.397982197985 0.17215789049120694 330.403963356557 0.5441264876224288 331.407288294656 0.1075489761979763 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C009 RETENTION_TIME: 224.1 RETENTION_INDEX: 1606.578947 CHARGE: -1 NUM PEAKS: 5 128.088974937905 0.30238672398872746 142.104728421893 0.13125344469355718 230.102912184687 0.13629903834332716 246.13394892703 1.0 247.135560589937 0.1027800448922141 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C011 RETENTION_TIME: 322.28 RETENTION_INDEX: 2083.777778 CHARGE: -1 NUM PEAKS: 8 191.091545005862 0.3661694612326083 204.099524919261 0.1379655416395176 217.107439740029 0.8659676702439103 221.084188869749 0.13224939836684152 265.110639707297 0.12404535021125133 305.141591931944 1.0 306.142075983677 0.19894438269593562 318.149353523284 0.5161780338363837 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C013 RETENTION_TIME: 471.03 RETENTION_INDEX: 3168.684211 CHARGE: -1 NUM PEAKS: 6 78.0464517452347 0.13019193533313522 155.087332200892 0.16981875175936348 207.101729466849 1.0 313.053036971607 0.12108100658431745 353.320009154806 0.2895861096886366 624.30876303981 0.14852029190801175 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C041 RETENTION_TIME: 122.44 RETENTION_INDEX: 1079.198718 CHARGE: -1 NUM PEAKS: 1 116.088997408008 1.0 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C050 RETENTION_TIME: 128.53 RETENTION_INDEX: 1117.761905 CHARGE: -1 NUM PEAKS: 1 102.073359041231 1.0 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C069 RETENTION_TIME: 130.09 RETENTION_INDEX: 1125.190476 CHARGE: -1 NUM PEAKS: 8 134.021244935394 0.18281979746493143 147.080421965043 0.3683858038115624 150.063347848235 0.3819412967180294 160.024341555837 0.47490746193406086 162.08910170411 0.27673768751964994 205.093030465047 0.4012248032560693 220.081704158572 1.0 235.106747182104 0.7075533165463641 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C014 RETENTION_TIME: 149.98 RETENTION_INDEX: 1221.770833 CHARGE: -1 NUM PEAKS: 3 171.076628128387 0.12948055972335312 173.056092525207 0.18246134144138665 189.087411152082 1.0 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C029 RETENTION_TIME: 153.57 RETENTION_INDEX: 1240.46875 CHARGE: -1 NUM PEAKS: 3 116.052564867506 1.0 132.029600927707 0.12689829410321965 132.083789233333 0.3507407248532744 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C006 RETENTION_TIME: 156.39 RETENTION_INDEX: 1255.15625 CHARGE: -1 NUM PEAKS: 3 299.071009675447 1.0 300.071429803414 0.18238770448690378 301.067910960327 0.1010859779315089 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C037 RETENTION_TIME: 164.57 RETENTION_INDEX: 1297.760417 CHARGE: -1 NUM PEAKS: 5 100.05774324508 0.2640634433277411 248.131422378151 1.0 249.13338272019 0.13626147358910293 250.129606017071 0.10544247518600247 276.123899136767 0.2316578131836258 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C021 RETENTION_TIME: 174.46 RETENTION_INDEX: 1347.777778 CHARGE: -1 NUM PEAKS: 2 188.092123859557 0.22427894608758192 204.123376447631 1.0 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C016 RETENTION_TIME: 179.44 RETENTION_INDEX: 1372.929293 CHARGE: -1 NUM PEAKS: 8 86.0420870540736 0.14945671155389056 101.065578958178 0.38460790646924553 117.07243604453 0.21780772027403505 202.107788980815 0.221403432906865 218.138865175698 1.0 219.139434277936 0.1075561928722313 291.150168877686 0.5653688812888795 292.157980784891 0.267360231844464 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C025 RETENTION_TIME: 220.4 RETENTION_INDEX: 1588.172043 CHARGE: -1 NUM PEAKS: 8 114.073423022262 0.3510348526545719 143.06934696188 0.10927844891475376 154.992258346541 0.10405629672656505 157.089745216771 1.0 158.089661285724 0.11545470448077229 211.000467232136 0.6648097091079893 257.113532295932 0.20995028751331699 258.097829676371 0.5843825936506575 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C015 RETENTION_TIME: 235.46 RETENTION_INDEX: 1656.403509 CHARGE: -1 NUM PEAKS: 12 116.088989702621 0.9091030705656789 132.083778515899 0.8268089427856212 142.085157136161 0.10472685970832744 159.070534507671 0.19930942887465936 190.088324913941 0.16432662708724907 202.073511069937 0.2387199401868606 231.133869389741 1.0 233.13059513764 0.2279273153750065 245.089202126751 0.11091993520834556 258.120872110843 0.3702847471021513 326.108780005433 0.4247496645479584 327.10935199278 0.1001523664941656 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C007 RETENTION_TIME: 255.61 RETENTION_INDEX: 1743.632479 CHARGE: -1 NUM PEAKS: 8 211.000507408305 0.13771709294028295 299.071055799686 1.0 300.071132690599 0.16807785518057589 301.067944921725 0.10086368832147423 315.102720545797 0.2203363510046821 341.081343197731 0.13014989147872946 357.112852227816 0.6672091430072905 358.114507264212 0.14479908819241874 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C042 RETENTION_TIME: 271.39 RETENTION_INDEX: 1813.489583 CHARGE: -1 NUM PEAKS: 3 73.0496913278189 0.11921549545569324 157.11542090916 1.0 256.1657476594 0.7086701994964388 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C004 RETENTION_TIME: 281.14 RETENTION_INDEX: 1864.270833 CHARGE: -1 NUM PEAKS: 17 89.0417212260272 0.23494942333280977 103.057402645866 0.5807959275528142 117.036565950721 0.195878147097498 133.067622940029 0.12195542653444963 142.068329871816 0.12943746448551907 173.086694269178 0.1574631467177065 189.076169715928 0.6454680747121982 201.099984383691 0.1333409282508609 218.106794379465 0.2618440459183208 218.111164744607 0.2702417190442399 219.10442246025 0.15667241256319706 221.084059323829 0.10550270199390377 262.130014540454 0.1572449159296949 277.147232129808 0.6023794508488612 307.157207611693 1.0 308.157842265781 0.20296183914530946 364.17811863351 0.26193844673334576 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C002 RETENTION_TIME: 290.89 RETENTION_INDEX: 1915.052083 CHARGE: -1 NUM PEAKS: 10 128.089034552709 0.13393450828356335 154.091894366848 1.0 155.099727288506 0.16301363962551516 156.120166450827 0.8964227397337443 157.121496619714 0.11524274314282705 174.112663155196 0.6979089115399124 175.112170691358 0.10365581998712499 230.11510202532 0.1894451089787137 238.119217265137 0.11784457514528428 254.15027250779 0.44050065293076174 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C032 RETENTION_TIME: 293.8 RETENTION_INDEX: 1930.208333 CHARGE: -1 NUM PEAKS: 32 97.0284464523265 0.2278586602612056 101.057276691524 0.3232446066318834 101.061050318588 0.3098315932617995 102.0545547641 0.23872085130908302 117.056256394175 0.2563727423019611 135.062499714989 0.610468971931167 144.053477738533 0.1808385803683561 161.041476402708 0.15262465982172557 169.079018375922 0.24157261759031765 175.055505897625 0.12086777797990718 176.052466278487 0.3242887065792819 180.090606856118 0.3115580689153444 184.087743496986 0.12775930445925554 193.067673166181 0.2323651276187658 218.07617589558 0.12327466654628201 218.090165214098 0.6013726185000988 221.102841025724 0.31892447201821295 248.091817520042 0.12711322716734588 250.071128737698 0.5267387288549967 264.123968255395 0.39933671908991425 265.107288629308 1.0 266.111080001919 0.33022892814390054 267.086687778924 0.4317695975596007 268.129715772248 0.40828253423088334 282.159255908762 0.23589178977215722 283.154778825553 0.2837786020596094 296.160515979017 0.1696577271731348 305.105780505281 0.2570551843186925 321.153363611387 0.6273764072482084 329.141929921441 0.20313909535094765 332.158873244121 0.18148608996890206 421.207975743072 0.32129868272829276 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C039 RETENTION_TIME: 294.04 RETENTION_INDEX: 1931.458333 CHARGE: -1 NUM PEAKS: 2 218.102502561969 1.0 280.154644213041 0.13786253760260658 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C033 RETENTION_TIME: 308.58 RETENTION_INDEX: 2007.666667 CHARGE: -1 NUM PEAKS: 10 256.093861318806 0.12095478415003581 278.101525992935 0.15768053111842914 279.108770697625 0.25425880273214385 283.084961315329 0.1085021396062658 294.132890613133 0.38455772263815524 295.103547633807 0.301451080877451 353.127560017149 1.0 354.128795201405 0.3419191005982325 355.122537504109 0.32743502293635307 371.138589402205 0.10100574358494285 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C003 RETENTION_TIME: 319.68 RETENTION_INDEX: 2069.333333 CHARGE: -1 NUM PEAKS: 13 87.0553285125512 0.10115088599419486 89.0417142929142 0.10119698871156718 129.036692025662 0.16682998898622317 129.072869578599 0.48768164401120506 157.067778706704 0.41578306919330404 158.063049350607 0.10888564299681715 201.105247648349 0.16339756199767852 205.107609165375 0.3935261020828755 213.105228486782 0.10078266134531969 274.128730992046 0.19010295671003505 319.157101342607 1.0 320.158352325734 0.2403087341353364 321.153241677135 0.10198445922233665 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C040 RETENTION_TIME: 321.31 RETENTION_INDEX: 2078.388889 CHARGE: -1 NUM PEAKS: 12 97.0397339680025 0.11099759011472106 114.054970932673 0.1240782549223335 116.052581648017 0.2987418864554027 127.057390248286 0.11650242013498617 171.094683162695 0.674242330432969 173.086678279934 0.6397516288171441 179.063456376317 0.1162542131323335 204.1102479839 0.15137553405192403 207.032182874338 1.0 243.114688975684 0.4477418503699622 255.11588382923 0.12928333127252975 285.144932643761 0.19885463693265196 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C043 RETENTION_TIME: 322.55 RETENTION_INDEX: 2085.277778 CHARGE: -1 NUM PEAKS: 16 200.09747430305 0.11277878621444011 231.116037759149 0.18900849057651525 271.118058631062 0.12316121814137056 320.145969537816 1.0 322.141612926358 0.10504515052606603 353.091465715207 0.1124859344796546 367.143453851581 0.33099543082613375 379.161056373234 0.13164083512518757 382.168034222366 0.3009804764816402 419.192353431449 0.18389530392261166 442.162856005418 0.36515463477874716 443.158896747995 0.1680088647615012 456.186266752889 0.45283153424528616 457.187818940189 0.17820218446307576 507.225806261072 0.17363575402720918 508.226752580767 0.10976674560115059 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C106 RETENTION_TIME: 327.31 RETENTION_INDEX: 2113.024691 CHARGE: -1 NUM PEAKS: 3 107.060453875425 0.10232574867192076 342.191499357712 0.13818611585201976 352.14363537673 1.0 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C048 RETENTION_TIME: 332.6 RETENTION_INDEX: 2145.679012 CHARGE: -1 NUM PEAKS: 15 170.086332975955 0.24387834542173153 249.09266209649 0.10108767544176506 265.10006445182 0.6932233056532271 280.122070170931 0.16878402490714745 326.189386870785 1.0 365.164412462921 0.2542560761148492 401.210234296709 0.18676118345896756 402.208423769061 0.15087449145103332 407.175441272852 0.15475381331317115 428.20358106623 0.2867725642677571 429.204289307621 0.1373688856604778 430.199491300068 0.12038825711655168 477.244130747149 0.18174147156826556 478.247323567868 0.13698172374059805 479.242460163612 0.22163003530689754 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C031 RETENTION_TIME: 343.13 RETENTION_INDEX: 2209.611111 CHARGE: -1 NUM PEAKS: 3 202.104399178954 1.0 203.108034494641 0.12417747403132066 291.150224848427 0.16862913775794397 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C023 RETENTION_TIME: 350.31 RETENTION_INDEX: 2249.5 CHARGE: -1 NUM PEAKS: 18 181.079090288901 0.17549717872174325 195.094738008829 0.15631496794636113 197.110298763064 0.3003771701274095 209.074856013102 0.2763431171506223 222.081884374246 0.19013940797043805 222.105547760039 0.3095384498344639 225.105381556765 0.398504654585965 250.100377911659 0.16210221960223087 284.089633213583 0.2091940170851984 294.104467454403 0.15460461159976388 296.089123702051 0.14481619547996752 311.160339268322 1.0 312.162791273021 0.13094253712755102 336.155480659395 0.2200189140011492 337.163122984553 0.14798643689442573 340.149205503343 0.16668873136647 356.129478542785 0.4127151689700663 371.129225115983 0.16452837685092797 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C017 RETENTION_TIME: 363.28 RETENTION_INDEX: 2321.555556 CHARGE: -1 NUM PEAKS: 29 96.0444072131039 0.2877354063243252 112.039308708706 0.1734269031238527 152.034126557822 0.552505997094833 160.039220578349 0.840860491324405 166.050528490317 0.17159078647022205 168.059981182251 0.11851536386419143 178.04953633373 0.21045898446853 186.094306390545 0.6467117403866107 187.097681648484 0.15732913627148945 199.065318185637 0.2102728749980047 200.04959610159 0.16812297476335658 207.047215024998 0.29689739652337704 209.062482948667 0.11800321164620813 228.104835108508 0.33142888885341676 234.058024007269 0.10604429262374894 235.041774349505 0.25313018021613165 242.114336943818 0.5293364023815985 251.073039314037 0.10392736443883985 252.068681412175 0.11503130876179227 262.106485915524 0.18586633039092054 270.073861516055 0.13097315434099 283.082109287145 0.3172965473207017 286.104988585487 1.0 287.107464137544 0.25690000159624565 333.122988617868 0.1068244097881782 339.155423098214 0.5298235765479592 374.14466736748 0.12056203170143821 397.131397320935 0.13408606317940205 462.216349668248 0.17704345938352994 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C035 RETENTION_TIME: 419.04 RETENTION_INDEX: 2687.619048 CHARGE: -1 NUM PEAKS: 2 204.099626323395 1.0 361.168017007879 0.1653680228342615 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C047 RETENTION_TIME: 422.18 RETENTION_INDEX: 2713.859649 CHARGE: -1 NUM PEAKS: 8 84.0808191171686 1.0 98.0964571576452 0.15522891416380166 112.112091323483 0.1557127307689713 155.107952200175 0.29672010420748607 183.13107483676 0.16086445946425787 229.155358701312 0.2159839475719858 257.186632571696 0.1598654545259845 374.181671825121 0.13141815925120268 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C024 RETENTION_TIME: 424.04 RETENTION_INDEX: 2730.175439 CHARGE: -1 NUM PEAKS: 2 174.112715553449 1.0 175.112210626881 0.13556823348070432 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C022 RETENTION_TIME: 424.58 RETENTION_INDEX: 2734.912281 CHARGE: -1 NUM PEAKS: 6 116.089026787899 0.6579882206689833 142.104767574255 0.2127980419297305 144.120327874097 1.0 156.120247878266 0.17502097373265016 160.097244503421 0.24365566942283307 172.0972937679 0.2877341841896539 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C030 RETENTION_TIME: 429.44 RETENTION_INDEX: 2777.54386 CHARGE: -1 NUM PEAKS: 17 81.0335514238126 0.25416242551513457 255.086554559247 0.1988734821111707 315.102721812664 0.8581505299547239 316.102389737487 0.16809913996556927 317.081716363089 0.14703495152281612 317.141985119681 0.12734660486932362 342.149036618437 0.19276549761494 343.15728471608 0.2216214975427697 345.13655980155 0.15961125593589198 371.129441802782 0.18617321145727878 445.147122221048 0.4614079101700023 446.149390657122 0.19409363361680051 447.142657769277 0.15380009470822023 461.178812403343 1.0 462.180517288488 0.3541879106501183 463.176454840769 0.14841948967957155 533.219885049753 0.11324535896846633 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C038 RETENTION_TIME: 442.98 RETENTION_INDEX: 2907.222222 CHARGE: -1 NUM PEAKS: 29 99.0804884227928 0.14167705576294404 106.065225480003 0.3942188745958433 117.07012981231 1.0 118.065215169466 0.3903128989971802 128.062047037701 0.3077384510615469 143.088680889014 0.9839978186770905 148.075647089784 0.3303151431747677 167.088723643923 0.3308140853792273 169.104319112695 0.4828094890202394 185.095395837561 0.15837351569452537 185.132380916644 0.1488431530119674 193.104078598795 0.19615501999730434 211.111807798743 0.397400737745717 211.148156111988 0.2988700986353674 212.110165228441 0.3003297436082436 226.089535059062 0.6721620836237227 233.102515965042 0.3514564469091544 255.122979031483 0.3499792291847549 273.167378839384 0.14019899702524743 351.217488143476 0.1259340393271097 392.214532169021 0.10583691999683956 393.227141019897 0.26119447348030556 481.262106443751 0.2843429661078281 482.264034187953 0.10313744436863029 484.280021734427 0.13331118664984346 552.348366341111 0.1011296800453439 566.351974463013 0.1216055652063061 567.27727231121 0.2152010497616502 568.279454709462 0.15138248200286875 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C026 RETENTION_TIME: 466.68 RETENTION_INDEX: 3130.526316 CHARGE: -1 NUM PEAKS: 27 136.039304645197 0.6668951318611679 159.047273175015 0.2611781083751692 167.033840626288 0.18826372210077758 187.078483525238 0.14661625332592093 192.066380296325 0.24281655135005686 196.060509740673 0.35581828024727 208.060638207996 0.15726260800613487 227.073605801185 0.22659390680359184 234.074893224332 0.4359968138843854 259.141764658932 0.6679120472749335 270.115652387086 0.5024783934851609 298.110609077946 0.9713279853030223 299.113567689431 0.257794637845211 300.144316983652 1.0 310.11043214709 0.12137368421732941 324.12633578117 0.4678889040474385 358.149702869035 0.3831377762924749 376.161028159043 0.21014673358520028 414.176139400716 0.266583512033832 415.178595464901 0.18438072448231496 478.210856498545 0.5425429395294904 504.22591790075 0.42118144678132874 505.229611771036 0.2818708799444046 506.224401680961 0.12155714379552926 552.266802257116 0.18241663473383055 594.27700383899 0.1453735460277608 595.281245956406 0.15980477903241216 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C005 RETENTION_TIME: 470.86 RETENTION_INDEX: 3167.192982 CHARGE: -1 NUM PEAKS: 28 77.0385664511503 0.10373451506846496 91.0542569755102 0.5165039983435139 120.093363991862 0.10968442910380573 129.072703863173 1.0 149.13252530075 0.14112886513701356 157.10102000482 0.12379516318226066 159.116757656893 0.31071241016327067 160.124577046282 0.15604851328987246 161.132408952607 0.18549688768084258 163.147965907767 0.18116049571424378 171.116827012348 0.11035186546615654 173.132450599756 0.15412660452360122 199.148125910147 0.10593325881919821 203.179597701892 0.15663525298604428 213.163606081894 0.167960987446815 217.19503711512 0.1368235229106653 219.210613084576 0.10786394908582858 233.225592367444 0.1256827503131751 247.241903470725 0.20616325369199948 255.210974513013 0.3175213629802995 328.312060049446 0.18932521058258608 329.320206601031 0.6263015164798371 330.323340895114 0.20207975925915925 354.32383876836 0.12775509972781643 368.34317293615 0.5614660966440764 369.347017588821 0.1950344074848042 443.370317749092 0.11166226248014645 458.394395914106 0.19979742191478692 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C034 RETENTION_TIME: 472.04 RETENTION_INDEX: 3177.54386 CHARGE: -1 NUM PEAKS: 26 79.054276509157 0.5795993111435284 79.9256271001622 0.41763065875110794 81.0699028490817 0.7564582076337064 81.9236143390691 0.40590735252288457 83.0855197742773 0.20820618213765132 93.0699125441727 0.6385176421137845 95.0855228641286 0.9924853233750849 97.1012304653706 0.16913488352905443 105.069966409147 0.9485130572260605 106.077731236607 0.10131525696957949 109.101180470828 0.5590165145064263 111.116884954921 0.150258970789803 115.054173067603 0.21371335928573482 117.069989480068 0.4942899883940035 118.077691617587 0.10448844951956063 119.085572568403 0.8621783003128939 123.11679448774 0.30270844794738233 128.061976196738 0.13311338550250384 131.085646471898 0.5608894003827566 133.1012370695 0.6001958933722773 135.116884989063 0.5024686154449652 143.085500237204 0.45043599779232774 145.101085467268 1.0 147.116848701127 0.5185789936304243 154.078965344867 0.12597517395456323 158.107366995179 0.12337803287471541 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C046 RETENTION_TIME: 473.25 RETENTION_INDEX: 3188.157895 CHARGE: -1 NUM PEAKS: 15 169.091814824045 0.18658628295598553 181.067404235639 0.12949118524666617 224.0738886392 0.12987858489443269 243.122997622351 1.0 250.089657359438 0.13759362622546123 254.084524085365 0.23169259846429924 270.134154286255 0.1298761014080423 292.1001454618 0.11521944909536161 356.134491294237 0.27836782318468534 382.15043389183 0.2874941026284154 402.194149068429 0.13420032368186718 472.200233326038 0.14973598480193553 473.201914910151 0.10261774245320579 562.252270006814 0.23853614201995008 563.252100037042 0.10533483405368169 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C036 RETENTION_TIME: 475.39 RETENTION_INDEX: 3206.269841 CHARGE: -1 NUM PEAKS: 12 251.037265753883 0.1923204019726969 271.118092199178 0.35173896289685075 326.965485885604 0.18168291977417092 341.017166438337 1.0 387.002440614842 0.2276106002610612 387.071811234133 0.2640829284223268 401.053626852815 0.7996067705352342 417.103726002997 0.1614350129496337 461.090278099879 0.3610737275549016 491.122509223354 0.15588061015990426 535.109167132583 0.16954073304788334 623.183374016273 0.2188519154496254 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C027 RETENTION_TIME: 553.98 RETENTION_INDEX: 3689.428571 CHARGE: -1 NUM PEAKS: 14 82.0732795848055 0.14597213590780433 84.0570203051836 0.36293183328132333 96.0889137639502 0.20354431987375599 125.132499434281 0.13869063936137221 137.132564763949 0.189718689531089 165.163722354008 0.10163959039417449 239.094687744633 0.3957482944481931 279.071777922903 0.22398736863592483 283.245428279181 0.17222128048913796 295.103228182222 0.13435688324098455 311.276719257874 1.0 312.280109979739 0.2264820018202016 313.282260329117 0.11354079413912678 503.107984232703 0.12364858030473949 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C120 RETENTION_TIME: 685.09 RETENTION_INDEX: 4126.458333 CHARGE: -1 NUM PEAKS: 10 75.0229692071453 0.14841583664975824 93.0698779063908 0.10726835566809347 103.054293606216 1.0 105.03356058112 0.13324114158817163 107.049209583129 0.17454941762725165 117.070003671357 0.7934234821517164 131.085664276014 0.20791297364024858 152.061836547775 0.12880393299294726 165.069686482543 0.2091745120879006 167.085333294048 0.15638815101608744 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C028 RETENTION_TIME: 686.64 RETENTION_INDEX: 4131.071429 CHARGE: -1 NUM PEAKS: 2 225.042800158645 1.0 227.022154115241 0.18450538600151326 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C045 RETENTION_TIME: 687.16 RETENTION_INDEX: 4132.619048 CHARGE: -1 NUM PEAKS: 28 105.999073433196 0.2567038550772628 160.953991092503 0.17738474207544155 177.984755523284 0.21393788178611375 180.00042964013 0.20030669413080554 180.943758608915 0.4261904641405732 180.961381219577 0.19044664411406823 195.995454001979 0.4349696378594456 196.992752093539 0.3065603768824057 197.974508055988 0.395078144825856 198.95441899853 0.20984023997622794 212.970014961884 0.312364140356306 213.006147303489 0.3451086913299261 214.98560992714 0.5058106319186024 220.957069324217 0.1741467403445935 222.936453968368 0.1925777417566011 229.019119616188 1.0 230.00074243328 0.4313373151032761 236.98832473252 0.17144823687024496 240.946899738586 0.37016492220221137 253.982966844011 0.2619026170220304 269.977845781938 0.369206087321791 270.975426915952 0.26702156040941716 270.993770069105 0.5558156567281477 297.079403794841 0.3276080388276794 298.934550867121 0.27505460413538213 328.980928284848 0.30053783536988743 330.960641905517 0.36106011190503906 372.953096157169 0.24565144306023193 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C018 RETENTION_TIME: 687.52 RETENTION_INDEX: 4133.690476 CHARGE: -1 NUM PEAKS: 9 209.011554808631 0.6525630494040975 209.029113642814 0.10839584784422365 210.990970491228 0.15000447517519525 226.041539764125 0.3130785916148705 227.039590062704 0.17080278851135594 265.020169474237 0.2407632085362116 281.051364215883 1.0 282.049803555434 0.21798058347517868 285.009414657485 0.12222513080126347 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C012 RETENTION_TIME: 687.83 RETENTION_INDEX: 4134.613095 CHARGE: -1 NUM PEAKS: 27 121.046741626167 0.12537265500763864 192.997735629267 0.1940732067111916 205.016711322548 0.12056941717717026 209.098935410027 0.12559326156418593 213.05754958053 0.27142481482801556 253.016653119059 0.8938154160284864 271.027137265637 0.1375157398831428 284.047997947258 0.1709644868199992 325.985953604199 0.17320279707305308 327.03525664153 1.0 328.035343658 0.26668492712822667 345.046169172075 0.17928530473894783 359.09769204202 0.2008606829314974 360.028136457829 0.21741111817985187 387.002413998209 0.2632563912022333 387.071825807939 0.3071277807533759 402.055174276849 0.2538777644377674 461.090256355859 0.3629780005380489 462.091555156095 0.14179921776218857 475.072310244956 0.27595658697326014 476.143434019655 0.2650001066007337 477.140480798609 0.10059042565917092 490.12632015072 0.3700192231231476 491.122346777972 0.20934752539009766 549.162553092955 0.5034364902937184 563.144239233773 0.2590935918637112 624.183209223215 0.1451500409395642 IONMODE: negative SPECTRUMTYPE: Centroid COMPOUND_NAME: C020 RETENTION_TIME: 687.99 RETENTION_INDEX: 4135.089286 CHARGE: -1 NUM PEAKS: 24 194.053642118165 0.17149988589657134 212.061782732582 0.3408023706085241 267.034768010352 0.14461973681405008 267.068824022318 0.9059077886912253 310.970568727813 0.10207376981761378 325.055731606087 0.2492913881575955 327.965549188207 0.17771113517875153 339.03821058645 0.2164141235131004 342.996634492902 0.12864401601229136 345.115297423962 0.12858631941521836 358.067243216398 0.11516054657713713 361.025211906011 0.21277786650130676 388.003000430725 0.1117630757647746 388.073272089579 0.1379380986368877 399.005054559559 0.13523814605127854 401.984326631505 0.18236859257167579 402.98179623463 0.11632404563967355 416.036473280551 0.23580021278191537 417.033665098569 0.13482894754843827 430.088321970134 0.3515024935084798 431.085366629672 0.22490708219361874 475.14184210128 1.0 565.143723544965 0.11382519851041557 625.181479977537 0.1264407374154073