Mercurial > repos > recetox > matchms_formatter
comparison test-data/similarity/spec2vec/inp_filtered_spectra.msp @ 10:1b09315a3f87 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
| author | recetox |
|---|---|
| date | Tue, 27 Jun 2023 14:25:59 +0000 |
| parents | |
| children |
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| 9:715fe77be601 | 10:1b09315a3f87 |
|---|---|
| 1 IONMODE: negative | |
| 2 SPECTRUMTYPE: Centroid | |
| 3 COMPOUND_NAME: C019 | |
| 4 RETENTION_TIME: 688.11 | |
| 5 RETENTION_INDEX: 4135.446429 | |
| 6 CHARGE: -1 | |
| 7 NUM PEAKS: 21 | |
| 8 164.985419247789 0.2949419846671587 | |
| 9 179.033979756352 0.1975962017168221 | |
| 10 194.04893073403 0.1080780080055076 | |
| 11 248.988380501455 0.4192550107623055 | |
| 12 251.037178293 0.1975188727945594 | |
| 13 283.099929585291 0.24858700581303622 | |
| 14 313.053040045895 0.15255184988804857 | |
| 15 329.031653006854 0.12152318335456756 | |
| 16 341.157248840923 0.33065016037294653 | |
| 17 385.022947628725 0.11792404215662944 | |
| 18 401.053681557414 0.5558197970588639 | |
| 19 403.051400482668 0.10684249115159443 | |
| 20 415.106669687654 1.0 | |
| 21 416.107049345269 0.3343846089983622 | |
| 22 417.104122333661 0.16072829222839785 | |
| 23 489.124198650628 0.7880577919119076 | |
| 24 535.10922525834 0.17951802003040962 | |
| 25 550.163296442538 0.22193082425956692 | |
| 26 551.161445828019 0.11285226875001307 | |
| 27 564.146181690587 0.10968283775320925 | |
| 28 623.183150220198 0.24882510323783946 | |
| 29 | |
| 30 IONMODE: negative | |
| 31 SPECTRUMTYPE: Centroid | |
| 32 COMPOUND_NAME: C008 | |
| 33 RETENTION_TIME: 383.25 | |
| 34 RETENTION_INDEX: 2436.111111 | |
| 35 CHARGE: -1 | |
| 36 NUM PEAKS: 10 | |
| 37 167.06348032557 0.2012680241749571 | |
| 38 169.042872715042 0.22527813564183466 | |
| 39 185.073952424469 0.1146092209329471 | |
| 40 224.061333736415 0.637856954108077 | |
| 41 241.084284214072 0.5378362429201462 | |
| 42 243.086918863664 0.8440889152136807 | |
| 43 245.102418520421 1.0 | |
| 44 257.113614660022 0.7014464407039914 | |
| 45 258.111154671539 0.45403443749116 | |
| 46 315.119168534318 0.2802677742648726 | |
| 47 | |
| 48 IONMODE: negative | |
| 49 SPECTRUMTYPE: Centroid | |
| 50 COMPOUND_NAME: C001 | |
| 51 RETENTION_TIME: 268.99 | |
| 52 RETENTION_INDEX: 1800.989583 | |
| 53 CHARGE: -1 | |
| 54 NUM PEAKS: 7 | |
| 55 147.065597668017 0.20713460605355152 | |
| 56 149.044686744287 0.15021454193335101 | |
| 57 183.047097257536 0.2756365347787095 | |
| 58 257.066031671279 0.16716705800250425 | |
| 59 273.097313808265 1.0 | |
| 60 274.099806030141 0.1382750943677773 | |
| 61 347.116266654718 0.10796331331103011 | |
| 62 | |
| 63 IONMODE: negative | |
| 64 SPECTRUMTYPE: Centroid | |
| 65 COMPOUND_NAME: C010 | |
| 66 RETENTION_TIME: 271.76 | |
| 67 RETENTION_INDEX: 1815.416667 | |
| 68 CHARGE: -1 | |
| 69 NUM PEAKS: 12 | |
| 70 76.0323849976885 0.5337096603553363 | |
| 71 107.129167494293 0.17750725429827036 | |
| 72 120.05545372843 0.732323548309492 | |
| 73 132.054968772294 0.6582449478277536 | |
| 74 136.084083848357 0.18110012219874336 | |
| 75 138.177598969977 0.10980088538234019 | |
| 76 311.387345297053 0.3149229368865709 | |
| 77 312.394070075839 1.0 | |
| 78 313.396963036504 0.1996701454734163 | |
| 79 329.397982197985 0.17215789049120694 | |
| 80 330.403963356557 0.5441264876224288 | |
| 81 331.407288294656 0.1075489761979763 | |
| 82 | |
| 83 IONMODE: negative | |
| 84 SPECTRUMTYPE: Centroid | |
| 85 COMPOUND_NAME: C009 | |
| 86 RETENTION_TIME: 224.1 | |
| 87 RETENTION_INDEX: 1606.578947 | |
| 88 CHARGE: -1 | |
| 89 NUM PEAKS: 5 | |
| 90 128.088974937905 0.30238672398872746 | |
| 91 142.104728421893 0.13125344469355718 | |
| 92 230.102912184687 0.13629903834332716 | |
| 93 246.13394892703 1.0 | |
| 94 247.135560589937 0.1027800448922141 | |
| 95 | |
| 96 IONMODE: negative | |
| 97 SPECTRUMTYPE: Centroid | |
| 98 COMPOUND_NAME: C011 | |
| 99 RETENTION_TIME: 322.28 | |
| 100 RETENTION_INDEX: 2083.777778 | |
| 101 CHARGE: -1 | |
| 102 NUM PEAKS: 8 | |
| 103 191.091545005862 0.3661694612326083 | |
| 104 204.099524919261 0.1379655416395176 | |
| 105 217.107439740029 0.8659676702439103 | |
| 106 221.084188869749 0.13224939836684152 | |
| 107 265.110639707297 0.12404535021125133 | |
| 108 305.141591931944 1.0 | |
| 109 306.142075983677 0.19894438269593562 | |
| 110 318.149353523284 0.5161780338363837 | |
| 111 | |
| 112 IONMODE: negative | |
| 113 SPECTRUMTYPE: Centroid | |
| 114 COMPOUND_NAME: C013 | |
| 115 RETENTION_TIME: 471.03 | |
| 116 RETENTION_INDEX: 3168.684211 | |
| 117 CHARGE: -1 | |
| 118 NUM PEAKS: 6 | |
| 119 78.0464517452347 0.13019193533313522 | |
| 120 155.087332200892 0.16981875175936348 | |
| 121 207.101729466849 1.0 | |
| 122 313.053036971607 0.12108100658431745 | |
| 123 353.320009154806 0.2895861096886366 | |
| 124 624.30876303981 0.14852029190801175 | |
| 125 | |
| 126 IONMODE: negative | |
| 127 SPECTRUMTYPE: Centroid | |
| 128 COMPOUND_NAME: C041 | |
| 129 RETENTION_TIME: 122.44 | |
| 130 RETENTION_INDEX: 1079.198718 | |
| 131 CHARGE: -1 | |
| 132 NUM PEAKS: 1 | |
| 133 116.088997408008 1.0 | |
| 134 | |
| 135 IONMODE: negative | |
| 136 SPECTRUMTYPE: Centroid | |
| 137 COMPOUND_NAME: C050 | |
| 138 RETENTION_TIME: 128.53 | |
| 139 RETENTION_INDEX: 1117.761905 | |
| 140 CHARGE: -1 | |
| 141 NUM PEAKS: 1 | |
| 142 102.073359041231 1.0 | |
| 143 | |
| 144 IONMODE: negative | |
| 145 SPECTRUMTYPE: Centroid | |
| 146 COMPOUND_NAME: C069 | |
| 147 RETENTION_TIME: 130.09 | |
| 148 RETENTION_INDEX: 1125.190476 | |
| 149 CHARGE: -1 | |
| 150 NUM PEAKS: 8 | |
| 151 134.021244935394 0.18281979746493143 | |
| 152 147.080421965043 0.3683858038115624 | |
| 153 150.063347848235 0.3819412967180294 | |
| 154 160.024341555837 0.47490746193406086 | |
| 155 162.08910170411 0.27673768751964994 | |
| 156 205.093030465047 0.4012248032560693 | |
| 157 220.081704158572 1.0 | |
| 158 235.106747182104 0.7075533165463641 | |
| 159 | |
| 160 IONMODE: negative | |
| 161 SPECTRUMTYPE: Centroid | |
| 162 COMPOUND_NAME: C014 | |
| 163 RETENTION_TIME: 149.98 | |
| 164 RETENTION_INDEX: 1221.770833 | |
| 165 CHARGE: -1 | |
| 166 NUM PEAKS: 3 | |
| 167 171.076628128387 0.12948055972335312 | |
| 168 173.056092525207 0.18246134144138665 | |
| 169 189.087411152082 1.0 | |
| 170 | |
| 171 IONMODE: negative | |
| 172 SPECTRUMTYPE: Centroid | |
| 173 COMPOUND_NAME: C029 | |
| 174 RETENTION_TIME: 153.57 | |
| 175 RETENTION_INDEX: 1240.46875 | |
| 176 CHARGE: -1 | |
| 177 NUM PEAKS: 3 | |
| 178 116.052564867506 1.0 | |
| 179 132.029600927707 0.12689829410321965 | |
| 180 132.083789233333 0.3507407248532744 | |
| 181 | |
| 182 IONMODE: negative | |
| 183 SPECTRUMTYPE: Centroid | |
| 184 COMPOUND_NAME: C006 | |
| 185 RETENTION_TIME: 156.39 | |
| 186 RETENTION_INDEX: 1255.15625 | |
| 187 CHARGE: -1 | |
| 188 NUM PEAKS: 3 | |
| 189 299.071009675447 1.0 | |
| 190 300.071429803414 0.18238770448690378 | |
| 191 301.067910960327 0.1010859779315089 | |
| 192 | |
| 193 IONMODE: negative | |
| 194 SPECTRUMTYPE: Centroid | |
| 195 COMPOUND_NAME: C037 | |
| 196 RETENTION_TIME: 164.57 | |
| 197 RETENTION_INDEX: 1297.760417 | |
| 198 CHARGE: -1 | |
| 199 NUM PEAKS: 5 | |
| 200 100.05774324508 0.2640634433277411 | |
| 201 248.131422378151 1.0 | |
| 202 249.13338272019 0.13626147358910293 | |
| 203 250.129606017071 0.10544247518600247 | |
| 204 276.123899136767 0.2316578131836258 | |
| 205 | |
| 206 IONMODE: negative | |
| 207 SPECTRUMTYPE: Centroid | |
| 208 COMPOUND_NAME: C021 | |
| 209 RETENTION_TIME: 174.46 | |
| 210 RETENTION_INDEX: 1347.777778 | |
| 211 CHARGE: -1 | |
| 212 NUM PEAKS: 2 | |
| 213 188.092123859557 0.22427894608758192 | |
| 214 204.123376447631 1.0 | |
| 215 | |
| 216 IONMODE: negative | |
| 217 SPECTRUMTYPE: Centroid | |
| 218 COMPOUND_NAME: C016 | |
| 219 RETENTION_TIME: 179.44 | |
| 220 RETENTION_INDEX: 1372.929293 | |
| 221 CHARGE: -1 | |
| 222 NUM PEAKS: 8 | |
| 223 86.0420870540736 0.14945671155389056 | |
| 224 101.065578958178 0.38460790646924553 | |
| 225 117.07243604453 0.21780772027403505 | |
| 226 202.107788980815 0.221403432906865 | |
| 227 218.138865175698 1.0 | |
| 228 219.139434277936 0.1075561928722313 | |
| 229 291.150168877686 0.5653688812888795 | |
| 230 292.157980784891 0.267360231844464 | |
| 231 | |
| 232 IONMODE: negative | |
| 233 SPECTRUMTYPE: Centroid | |
| 234 COMPOUND_NAME: C025 | |
| 235 RETENTION_TIME: 220.4 | |
| 236 RETENTION_INDEX: 1588.172043 | |
| 237 CHARGE: -1 | |
| 238 NUM PEAKS: 8 | |
| 239 114.073423022262 0.3510348526545719 | |
| 240 143.06934696188 0.10927844891475376 | |
| 241 154.992258346541 0.10405629672656505 | |
| 242 157.089745216771 1.0 | |
| 243 158.089661285724 0.11545470448077229 | |
| 244 211.000467232136 0.6648097091079893 | |
| 245 257.113532295932 0.20995028751331699 | |
| 246 258.097829676371 0.5843825936506575 | |
| 247 | |
| 248 IONMODE: negative | |
| 249 SPECTRUMTYPE: Centroid | |
| 250 COMPOUND_NAME: C015 | |
| 251 RETENTION_TIME: 235.46 | |
| 252 RETENTION_INDEX: 1656.403509 | |
| 253 CHARGE: -1 | |
| 254 NUM PEAKS: 12 | |
| 255 116.088989702621 0.9091030705656789 | |
| 256 132.083778515899 0.8268089427856212 | |
| 257 142.085157136161 0.10472685970832744 | |
| 258 159.070534507671 0.19930942887465936 | |
| 259 190.088324913941 0.16432662708724907 | |
| 260 202.073511069937 0.2387199401868606 | |
| 261 231.133869389741 1.0 | |
| 262 233.13059513764 0.2279273153750065 | |
| 263 245.089202126751 0.11091993520834556 | |
| 264 258.120872110843 0.3702847471021513 | |
| 265 326.108780005433 0.4247496645479584 | |
| 266 327.10935199278 0.1001523664941656 | |
| 267 | |
| 268 IONMODE: negative | |
| 269 SPECTRUMTYPE: Centroid | |
| 270 COMPOUND_NAME: C007 | |
| 271 RETENTION_TIME: 255.61 | |
| 272 RETENTION_INDEX: 1743.632479 | |
| 273 CHARGE: -1 | |
| 274 NUM PEAKS: 8 | |
| 275 211.000507408305 0.13771709294028295 | |
| 276 299.071055799686 1.0 | |
| 277 300.071132690599 0.16807785518057589 | |
| 278 301.067944921725 0.10086368832147423 | |
| 279 315.102720545797 0.2203363510046821 | |
| 280 341.081343197731 0.13014989147872946 | |
| 281 357.112852227816 0.6672091430072905 | |
| 282 358.114507264212 0.14479908819241874 | |
| 283 | |
| 284 IONMODE: negative | |
| 285 SPECTRUMTYPE: Centroid | |
| 286 COMPOUND_NAME: C042 | |
| 287 RETENTION_TIME: 271.39 | |
| 288 RETENTION_INDEX: 1813.489583 | |
| 289 CHARGE: -1 | |
| 290 NUM PEAKS: 3 | |
| 291 73.0496913278189 0.11921549545569324 | |
| 292 157.11542090916 1.0 | |
| 293 256.1657476594 0.7086701994964388 | |
| 294 | |
| 295 IONMODE: negative | |
| 296 SPECTRUMTYPE: Centroid | |
| 297 COMPOUND_NAME: C004 | |
| 298 RETENTION_TIME: 281.14 | |
| 299 RETENTION_INDEX: 1864.270833 | |
| 300 CHARGE: -1 | |
| 301 NUM PEAKS: 17 | |
| 302 89.0417212260272 0.23494942333280977 | |
| 303 103.057402645866 0.5807959275528142 | |
| 304 117.036565950721 0.195878147097498 | |
| 305 133.067622940029 0.12195542653444963 | |
| 306 142.068329871816 0.12943746448551907 | |
| 307 173.086694269178 0.1574631467177065 | |
| 308 189.076169715928 0.6454680747121982 | |
| 309 201.099984383691 0.1333409282508609 | |
| 310 218.106794379465 0.2618440459183208 | |
| 311 218.111164744607 0.2702417190442399 | |
| 312 219.10442246025 0.15667241256319706 | |
| 313 221.084059323829 0.10550270199390377 | |
| 314 262.130014540454 0.1572449159296949 | |
| 315 277.147232129808 0.6023794508488612 | |
| 316 307.157207611693 1.0 | |
| 317 308.157842265781 0.20296183914530946 | |
| 318 364.17811863351 0.26193844673334576 | |
| 319 | |
| 320 IONMODE: negative | |
| 321 SPECTRUMTYPE: Centroid | |
| 322 COMPOUND_NAME: C002 | |
| 323 RETENTION_TIME: 290.89 | |
| 324 RETENTION_INDEX: 1915.052083 | |
| 325 CHARGE: -1 | |
| 326 NUM PEAKS: 10 | |
| 327 128.089034552709 0.13393450828356335 | |
| 328 154.091894366848 1.0 | |
| 329 155.099727288506 0.16301363962551516 | |
| 330 156.120166450827 0.8964227397337443 | |
| 331 157.121496619714 0.11524274314282705 | |
| 332 174.112663155196 0.6979089115399124 | |
| 333 175.112170691358 0.10365581998712499 | |
| 334 230.11510202532 0.1894451089787137 | |
| 335 238.119217265137 0.11784457514528428 | |
| 336 254.15027250779 0.44050065293076174 | |
| 337 | |
| 338 IONMODE: negative | |
| 339 SPECTRUMTYPE: Centroid | |
| 340 COMPOUND_NAME: C032 | |
| 341 RETENTION_TIME: 293.8 | |
| 342 RETENTION_INDEX: 1930.208333 | |
| 343 CHARGE: -1 | |
| 344 NUM PEAKS: 32 | |
| 345 97.0284464523265 0.2278586602612056 | |
| 346 101.057276691524 0.3232446066318834 | |
| 347 101.061050318588 0.3098315932617995 | |
| 348 102.0545547641 0.23872085130908302 | |
| 349 117.056256394175 0.2563727423019611 | |
| 350 135.062499714989 0.610468971931167 | |
| 351 144.053477738533 0.1808385803683561 | |
| 352 161.041476402708 0.15262465982172557 | |
| 353 169.079018375922 0.24157261759031765 | |
| 354 175.055505897625 0.12086777797990718 | |
| 355 176.052466278487 0.3242887065792819 | |
| 356 180.090606856118 0.3115580689153444 | |
| 357 184.087743496986 0.12775930445925554 | |
| 358 193.067673166181 0.2323651276187658 | |
| 359 218.07617589558 0.12327466654628201 | |
| 360 218.090165214098 0.6013726185000988 | |
| 361 221.102841025724 0.31892447201821295 | |
| 362 248.091817520042 0.12711322716734588 | |
| 363 250.071128737698 0.5267387288549967 | |
| 364 264.123968255395 0.39933671908991425 | |
| 365 265.107288629308 1.0 | |
| 366 266.111080001919 0.33022892814390054 | |
| 367 267.086687778924 0.4317695975596007 | |
| 368 268.129715772248 0.40828253423088334 | |
| 369 282.159255908762 0.23589178977215722 | |
| 370 283.154778825553 0.2837786020596094 | |
| 371 296.160515979017 0.1696577271731348 | |
| 372 305.105780505281 0.2570551843186925 | |
| 373 321.153363611387 0.6273764072482084 | |
| 374 329.141929921441 0.20313909535094765 | |
| 375 332.158873244121 0.18148608996890206 | |
| 376 421.207975743072 0.32129868272829276 | |
| 377 | |
| 378 IONMODE: negative | |
| 379 SPECTRUMTYPE: Centroid | |
| 380 COMPOUND_NAME: C039 | |
| 381 RETENTION_TIME: 294.04 | |
| 382 RETENTION_INDEX: 1931.458333 | |
| 383 CHARGE: -1 | |
| 384 NUM PEAKS: 2 | |
| 385 218.102502561969 1.0 | |
| 386 280.154644213041 0.13786253760260658 | |
| 387 | |
| 388 IONMODE: negative | |
| 389 SPECTRUMTYPE: Centroid | |
| 390 COMPOUND_NAME: C033 | |
| 391 RETENTION_TIME: 308.58 | |
| 392 RETENTION_INDEX: 2007.666667 | |
| 393 CHARGE: -1 | |
| 394 NUM PEAKS: 10 | |
| 395 256.093861318806 0.12095478415003581 | |
| 396 278.101525992935 0.15768053111842914 | |
| 397 279.108770697625 0.25425880273214385 | |
| 398 283.084961315329 0.1085021396062658 | |
| 399 294.132890613133 0.38455772263815524 | |
| 400 295.103547633807 0.301451080877451 | |
| 401 353.127560017149 1.0 | |
| 402 354.128795201405 0.3419191005982325 | |
| 403 355.122537504109 0.32743502293635307 | |
| 404 371.138589402205 0.10100574358494285 | |
| 405 | |
| 406 IONMODE: negative | |
| 407 SPECTRUMTYPE: Centroid | |
| 408 COMPOUND_NAME: C003 | |
| 409 RETENTION_TIME: 319.68 | |
| 410 RETENTION_INDEX: 2069.333333 | |
| 411 CHARGE: -1 | |
| 412 NUM PEAKS: 13 | |
| 413 87.0553285125512 0.10115088599419486 | |
| 414 89.0417142929142 0.10119698871156718 | |
| 415 129.036692025662 0.16682998898622317 | |
| 416 129.072869578599 0.48768164401120506 | |
| 417 157.067778706704 0.41578306919330404 | |
| 418 158.063049350607 0.10888564299681715 | |
| 419 201.105247648349 0.16339756199767852 | |
| 420 205.107609165375 0.3935261020828755 | |
| 421 213.105228486782 0.10078266134531969 | |
| 422 274.128730992046 0.19010295671003505 | |
| 423 319.157101342607 1.0 | |
| 424 320.158352325734 0.2403087341353364 | |
| 425 321.153241677135 0.10198445922233665 | |
| 426 | |
| 427 IONMODE: negative | |
| 428 SPECTRUMTYPE: Centroid | |
| 429 COMPOUND_NAME: C040 | |
| 430 RETENTION_TIME: 321.31 | |
| 431 RETENTION_INDEX: 2078.388889 | |
| 432 CHARGE: -1 | |
| 433 NUM PEAKS: 12 | |
| 434 97.0397339680025 0.11099759011472106 | |
| 435 114.054970932673 0.1240782549223335 | |
| 436 116.052581648017 0.2987418864554027 | |
| 437 127.057390248286 0.11650242013498617 | |
| 438 171.094683162695 0.674242330432969 | |
| 439 173.086678279934 0.6397516288171441 | |
| 440 179.063456376317 0.1162542131323335 | |
| 441 204.1102479839 0.15137553405192403 | |
| 442 207.032182874338 1.0 | |
| 443 243.114688975684 0.4477418503699622 | |
| 444 255.11588382923 0.12928333127252975 | |
| 445 285.144932643761 0.19885463693265196 | |
| 446 | |
| 447 IONMODE: negative | |
| 448 SPECTRUMTYPE: Centroid | |
| 449 COMPOUND_NAME: C043 | |
| 450 RETENTION_TIME: 322.55 | |
| 451 RETENTION_INDEX: 2085.277778 | |
| 452 CHARGE: -1 | |
| 453 NUM PEAKS: 16 | |
| 454 200.09747430305 0.11277878621444011 | |
| 455 231.116037759149 0.18900849057651525 | |
| 456 271.118058631062 0.12316121814137056 | |
| 457 320.145969537816 1.0 | |
| 458 322.141612926358 0.10504515052606603 | |
| 459 353.091465715207 0.1124859344796546 | |
| 460 367.143453851581 0.33099543082613375 | |
| 461 379.161056373234 0.13164083512518757 | |
| 462 382.168034222366 0.3009804764816402 | |
| 463 419.192353431449 0.18389530392261166 | |
| 464 442.162856005418 0.36515463477874716 | |
| 465 443.158896747995 0.1680088647615012 | |
| 466 456.186266752889 0.45283153424528616 | |
| 467 457.187818940189 0.17820218446307576 | |
| 468 507.225806261072 0.17363575402720918 | |
| 469 508.226752580767 0.10976674560115059 | |
| 470 | |
| 471 IONMODE: negative | |
| 472 SPECTRUMTYPE: Centroid | |
| 473 COMPOUND_NAME: C106 | |
| 474 RETENTION_TIME: 327.31 | |
| 475 RETENTION_INDEX: 2113.024691 | |
| 476 CHARGE: -1 | |
| 477 NUM PEAKS: 3 | |
| 478 107.060453875425 0.10232574867192076 | |
| 479 342.191499357712 0.13818611585201976 | |
| 480 352.14363537673 1.0 | |
| 481 | |
| 482 IONMODE: negative | |
| 483 SPECTRUMTYPE: Centroid | |
| 484 COMPOUND_NAME: C048 | |
| 485 RETENTION_TIME: 332.6 | |
| 486 RETENTION_INDEX: 2145.679012 | |
| 487 CHARGE: -1 | |
| 488 NUM PEAKS: 15 | |
| 489 170.086332975955 0.24387834542173153 | |
| 490 249.09266209649 0.10108767544176506 | |
| 491 265.10006445182 0.6932233056532271 | |
| 492 280.122070170931 0.16878402490714745 | |
| 493 326.189386870785 1.0 | |
| 494 365.164412462921 0.2542560761148492 | |
| 495 401.210234296709 0.18676118345896756 | |
| 496 402.208423769061 0.15087449145103332 | |
| 497 407.175441272852 0.15475381331317115 | |
| 498 428.20358106623 0.2867725642677571 | |
| 499 429.204289307621 0.1373688856604778 | |
| 500 430.199491300068 0.12038825711655168 | |
| 501 477.244130747149 0.18174147156826556 | |
| 502 478.247323567868 0.13698172374059805 | |
| 503 479.242460163612 0.22163003530689754 | |
| 504 | |
| 505 IONMODE: negative | |
| 506 SPECTRUMTYPE: Centroid | |
| 507 COMPOUND_NAME: C031 | |
| 508 RETENTION_TIME: 343.13 | |
| 509 RETENTION_INDEX: 2209.611111 | |
| 510 CHARGE: -1 | |
| 511 NUM PEAKS: 3 | |
| 512 202.104399178954 1.0 | |
| 513 203.108034494641 0.12417747403132066 | |
| 514 291.150224848427 0.16862913775794397 | |
| 515 | |
| 516 IONMODE: negative | |
| 517 SPECTRUMTYPE: Centroid | |
| 518 COMPOUND_NAME: C023 | |
| 519 RETENTION_TIME: 350.31 | |
| 520 RETENTION_INDEX: 2249.5 | |
| 521 CHARGE: -1 | |
| 522 NUM PEAKS: 18 | |
| 523 181.079090288901 0.17549717872174325 | |
| 524 195.094738008829 0.15631496794636113 | |
| 525 197.110298763064 0.3003771701274095 | |
| 526 209.074856013102 0.2763431171506223 | |
| 527 222.081884374246 0.19013940797043805 | |
| 528 222.105547760039 0.3095384498344639 | |
| 529 225.105381556765 0.398504654585965 | |
| 530 250.100377911659 0.16210221960223087 | |
| 531 284.089633213583 0.2091940170851984 | |
| 532 294.104467454403 0.15460461159976388 | |
| 533 296.089123702051 0.14481619547996752 | |
| 534 311.160339268322 1.0 | |
| 535 312.162791273021 0.13094253712755102 | |
| 536 336.155480659395 0.2200189140011492 | |
| 537 337.163122984553 0.14798643689442573 | |
| 538 340.149205503343 0.16668873136647 | |
| 539 356.129478542785 0.4127151689700663 | |
| 540 371.129225115983 0.16452837685092797 | |
| 541 | |
| 542 IONMODE: negative | |
| 543 SPECTRUMTYPE: Centroid | |
| 544 COMPOUND_NAME: C017 | |
| 545 RETENTION_TIME: 363.28 | |
| 546 RETENTION_INDEX: 2321.555556 | |
| 547 CHARGE: -1 | |
| 548 NUM PEAKS: 29 | |
| 549 96.0444072131039 0.2877354063243252 | |
| 550 112.039308708706 0.1734269031238527 | |
| 551 152.034126557822 0.552505997094833 | |
| 552 160.039220578349 0.840860491324405 | |
| 553 166.050528490317 0.17159078647022205 | |
| 554 168.059981182251 0.11851536386419143 | |
| 555 178.04953633373 0.21045898446853 | |
| 556 186.094306390545 0.6467117403866107 | |
| 557 187.097681648484 0.15732913627148945 | |
| 558 199.065318185637 0.2102728749980047 | |
| 559 200.04959610159 0.16812297476335658 | |
| 560 207.047215024998 0.29689739652337704 | |
| 561 209.062482948667 0.11800321164620813 | |
| 562 228.104835108508 0.33142888885341676 | |
| 563 234.058024007269 0.10604429262374894 | |
| 564 235.041774349505 0.25313018021613165 | |
| 565 242.114336943818 0.5293364023815985 | |
| 566 251.073039314037 0.10392736443883985 | |
| 567 252.068681412175 0.11503130876179227 | |
| 568 262.106485915524 0.18586633039092054 | |
| 569 270.073861516055 0.13097315434099 | |
| 570 283.082109287145 0.3172965473207017 | |
| 571 286.104988585487 1.0 | |
| 572 287.107464137544 0.25690000159624565 | |
| 573 333.122988617868 0.1068244097881782 | |
| 574 339.155423098214 0.5298235765479592 | |
| 575 374.14466736748 0.12056203170143821 | |
| 576 397.131397320935 0.13408606317940205 | |
| 577 462.216349668248 0.17704345938352994 | |
| 578 | |
| 579 IONMODE: negative | |
| 580 SPECTRUMTYPE: Centroid | |
| 581 COMPOUND_NAME: C035 | |
| 582 RETENTION_TIME: 419.04 | |
| 583 RETENTION_INDEX: 2687.619048 | |
| 584 CHARGE: -1 | |
| 585 NUM PEAKS: 2 | |
| 586 204.099626323395 1.0 | |
| 587 361.168017007879 0.1653680228342615 | |
| 588 | |
| 589 IONMODE: negative | |
| 590 SPECTRUMTYPE: Centroid | |
| 591 COMPOUND_NAME: C047 | |
| 592 RETENTION_TIME: 422.18 | |
| 593 RETENTION_INDEX: 2713.859649 | |
| 594 CHARGE: -1 | |
| 595 NUM PEAKS: 8 | |
| 596 84.0808191171686 1.0 | |
| 597 98.0964571576452 0.15522891416380166 | |
| 598 112.112091323483 0.1557127307689713 | |
| 599 155.107952200175 0.29672010420748607 | |
| 600 183.13107483676 0.16086445946425787 | |
| 601 229.155358701312 0.2159839475719858 | |
| 602 257.186632571696 0.1598654545259845 | |
| 603 374.181671825121 0.13141815925120268 | |
| 604 | |
| 605 IONMODE: negative | |
| 606 SPECTRUMTYPE: Centroid | |
| 607 COMPOUND_NAME: C024 | |
| 608 RETENTION_TIME: 424.04 | |
| 609 RETENTION_INDEX: 2730.175439 | |
| 610 CHARGE: -1 | |
| 611 NUM PEAKS: 2 | |
| 612 174.112715553449 1.0 | |
| 613 175.112210626881 0.13556823348070432 | |
| 614 | |
| 615 IONMODE: negative | |
| 616 SPECTRUMTYPE: Centroid | |
| 617 COMPOUND_NAME: C022 | |
| 618 RETENTION_TIME: 424.58 | |
| 619 RETENTION_INDEX: 2734.912281 | |
| 620 CHARGE: -1 | |
| 621 NUM PEAKS: 6 | |
| 622 116.089026787899 0.6579882206689833 | |
| 623 142.104767574255 0.2127980419297305 | |
| 624 144.120327874097 1.0 | |
| 625 156.120247878266 0.17502097373265016 | |
| 626 160.097244503421 0.24365566942283307 | |
| 627 172.0972937679 0.2877341841896539 | |
| 628 | |
| 629 IONMODE: negative | |
| 630 SPECTRUMTYPE: Centroid | |
| 631 COMPOUND_NAME: C030 | |
| 632 RETENTION_TIME: 429.44 | |
| 633 RETENTION_INDEX: 2777.54386 | |
| 634 CHARGE: -1 | |
| 635 NUM PEAKS: 17 | |
| 636 81.0335514238126 0.25416242551513457 | |
| 637 255.086554559247 0.1988734821111707 | |
| 638 315.102721812664 0.8581505299547239 | |
| 639 316.102389737487 0.16809913996556927 | |
| 640 317.081716363089 0.14703495152281612 | |
| 641 317.141985119681 0.12734660486932362 | |
| 642 342.149036618437 0.19276549761494 | |
| 643 343.15728471608 0.2216214975427697 | |
| 644 345.13655980155 0.15961125593589198 | |
| 645 371.129441802782 0.18617321145727878 | |
| 646 445.147122221048 0.4614079101700023 | |
| 647 446.149390657122 0.19409363361680051 | |
| 648 447.142657769277 0.15380009470822023 | |
| 649 461.178812403343 1.0 | |
| 650 462.180517288488 0.3541879106501183 | |
| 651 463.176454840769 0.14841948967957155 | |
| 652 533.219885049753 0.11324535896846633 | |
| 653 | |
| 654 IONMODE: negative | |
| 655 SPECTRUMTYPE: Centroid | |
| 656 COMPOUND_NAME: C038 | |
| 657 RETENTION_TIME: 442.98 | |
| 658 RETENTION_INDEX: 2907.222222 | |
| 659 CHARGE: -1 | |
| 660 NUM PEAKS: 29 | |
| 661 99.0804884227928 0.14167705576294404 | |
| 662 106.065225480003 0.3942188745958433 | |
| 663 117.07012981231 1.0 | |
| 664 118.065215169466 0.3903128989971802 | |
| 665 128.062047037701 0.3077384510615469 | |
| 666 143.088680889014 0.9839978186770905 | |
| 667 148.075647089784 0.3303151431747677 | |
| 668 167.088723643923 0.3308140853792273 | |
| 669 169.104319112695 0.4828094890202394 | |
| 670 185.095395837561 0.15837351569452537 | |
| 671 185.132380916644 0.1488431530119674 | |
| 672 193.104078598795 0.19615501999730434 | |
| 673 211.111807798743 0.397400737745717 | |
| 674 211.148156111988 0.2988700986353674 | |
| 675 212.110165228441 0.3003297436082436 | |
| 676 226.089535059062 0.6721620836237227 | |
| 677 233.102515965042 0.3514564469091544 | |
| 678 255.122979031483 0.3499792291847549 | |
| 679 273.167378839384 0.14019899702524743 | |
| 680 351.217488143476 0.1259340393271097 | |
| 681 392.214532169021 0.10583691999683956 | |
| 682 393.227141019897 0.26119447348030556 | |
| 683 481.262106443751 0.2843429661078281 | |
| 684 482.264034187953 0.10313744436863029 | |
| 685 484.280021734427 0.13331118664984346 | |
| 686 552.348366341111 0.1011296800453439 | |
| 687 566.351974463013 0.1216055652063061 | |
| 688 567.27727231121 0.2152010497616502 | |
| 689 568.279454709462 0.15138248200286875 | |
| 690 | |
| 691 IONMODE: negative | |
| 692 SPECTRUMTYPE: Centroid | |
| 693 COMPOUND_NAME: C026 | |
| 694 RETENTION_TIME: 466.68 | |
| 695 RETENTION_INDEX: 3130.526316 | |
| 696 CHARGE: -1 | |
| 697 NUM PEAKS: 27 | |
| 698 136.039304645197 0.6668951318611679 | |
| 699 159.047273175015 0.2611781083751692 | |
| 700 167.033840626288 0.18826372210077758 | |
| 701 187.078483525238 0.14661625332592093 | |
| 702 192.066380296325 0.24281655135005686 | |
| 703 196.060509740673 0.35581828024727 | |
| 704 208.060638207996 0.15726260800613487 | |
| 705 227.073605801185 0.22659390680359184 | |
| 706 234.074893224332 0.4359968138843854 | |
| 707 259.141764658932 0.6679120472749335 | |
| 708 270.115652387086 0.5024783934851609 | |
| 709 298.110609077946 0.9713279853030223 | |
| 710 299.113567689431 0.257794637845211 | |
| 711 300.144316983652 1.0 | |
| 712 310.11043214709 0.12137368421732941 | |
| 713 324.12633578117 0.4678889040474385 | |
| 714 358.149702869035 0.3831377762924749 | |
| 715 376.161028159043 0.21014673358520028 | |
| 716 414.176139400716 0.266583512033832 | |
| 717 415.178595464901 0.18438072448231496 | |
| 718 478.210856498545 0.5425429395294904 | |
| 719 504.22591790075 0.42118144678132874 | |
| 720 505.229611771036 0.2818708799444046 | |
| 721 506.224401680961 0.12155714379552926 | |
| 722 552.266802257116 0.18241663473383055 | |
| 723 594.27700383899 0.1453735460277608 | |
| 724 595.281245956406 0.15980477903241216 | |
| 725 | |
| 726 IONMODE: negative | |
| 727 SPECTRUMTYPE: Centroid | |
| 728 COMPOUND_NAME: C005 | |
| 729 RETENTION_TIME: 470.86 | |
| 730 RETENTION_INDEX: 3167.192982 | |
| 731 CHARGE: -1 | |
| 732 NUM PEAKS: 28 | |
| 733 77.0385664511503 0.10373451506846496 | |
| 734 91.0542569755102 0.5165039983435139 | |
| 735 120.093363991862 0.10968442910380573 | |
| 736 129.072703863173 1.0 | |
| 737 149.13252530075 0.14112886513701356 | |
| 738 157.10102000482 0.12379516318226066 | |
| 739 159.116757656893 0.31071241016327067 | |
| 740 160.124577046282 0.15604851328987246 | |
| 741 161.132408952607 0.18549688768084258 | |
| 742 163.147965907767 0.18116049571424378 | |
| 743 171.116827012348 0.11035186546615654 | |
| 744 173.132450599756 0.15412660452360122 | |
| 745 199.148125910147 0.10593325881919821 | |
| 746 203.179597701892 0.15663525298604428 | |
| 747 213.163606081894 0.167960987446815 | |
| 748 217.19503711512 0.1368235229106653 | |
| 749 219.210613084576 0.10786394908582858 | |
| 750 233.225592367444 0.1256827503131751 | |
| 751 247.241903470725 0.20616325369199948 | |
| 752 255.210974513013 0.3175213629802995 | |
| 753 328.312060049446 0.18932521058258608 | |
| 754 329.320206601031 0.6263015164798371 | |
| 755 330.323340895114 0.20207975925915925 | |
| 756 354.32383876836 0.12775509972781643 | |
| 757 368.34317293615 0.5614660966440764 | |
| 758 369.347017588821 0.1950344074848042 | |
| 759 443.370317749092 0.11166226248014645 | |
| 760 458.394395914106 0.19979742191478692 | |
| 761 | |
| 762 IONMODE: negative | |
| 763 SPECTRUMTYPE: Centroid | |
| 764 COMPOUND_NAME: C034 | |
| 765 RETENTION_TIME: 472.04 | |
| 766 RETENTION_INDEX: 3177.54386 | |
| 767 CHARGE: -1 | |
| 768 NUM PEAKS: 26 | |
| 769 79.054276509157 0.5795993111435284 | |
| 770 79.9256271001622 0.41763065875110794 | |
| 771 81.0699028490817 0.7564582076337064 | |
| 772 81.9236143390691 0.40590735252288457 | |
| 773 83.0855197742773 0.20820618213765132 | |
| 774 93.0699125441727 0.6385176421137845 | |
| 775 95.0855228641286 0.9924853233750849 | |
| 776 97.1012304653706 0.16913488352905443 | |
| 777 105.069966409147 0.9485130572260605 | |
| 778 106.077731236607 0.10131525696957949 | |
| 779 109.101180470828 0.5590165145064263 | |
| 780 111.116884954921 0.150258970789803 | |
| 781 115.054173067603 0.21371335928573482 | |
| 782 117.069989480068 0.4942899883940035 | |
| 783 118.077691617587 0.10448844951956063 | |
| 784 119.085572568403 0.8621783003128939 | |
| 785 123.11679448774 0.30270844794738233 | |
| 786 128.061976196738 0.13311338550250384 | |
| 787 131.085646471898 0.5608894003827566 | |
| 788 133.1012370695 0.6001958933722773 | |
| 789 135.116884989063 0.5024686154449652 | |
| 790 143.085500237204 0.45043599779232774 | |
| 791 145.101085467268 1.0 | |
| 792 147.116848701127 0.5185789936304243 | |
| 793 154.078965344867 0.12597517395456323 | |
| 794 158.107366995179 0.12337803287471541 | |
| 795 | |
| 796 IONMODE: negative | |
| 797 SPECTRUMTYPE: Centroid | |
| 798 COMPOUND_NAME: C046 | |
| 799 RETENTION_TIME: 473.25 | |
| 800 RETENTION_INDEX: 3188.157895 | |
| 801 CHARGE: -1 | |
| 802 NUM PEAKS: 15 | |
| 803 169.091814824045 0.18658628295598553 | |
| 804 181.067404235639 0.12949118524666617 | |
| 805 224.0738886392 0.12987858489443269 | |
| 806 243.122997622351 1.0 | |
| 807 250.089657359438 0.13759362622546123 | |
| 808 254.084524085365 0.23169259846429924 | |
| 809 270.134154286255 0.1298761014080423 | |
| 810 292.1001454618 0.11521944909536161 | |
| 811 356.134491294237 0.27836782318468534 | |
| 812 382.15043389183 0.2874941026284154 | |
| 813 402.194149068429 0.13420032368186718 | |
| 814 472.200233326038 0.14973598480193553 | |
| 815 473.201914910151 0.10261774245320579 | |
| 816 562.252270006814 0.23853614201995008 | |
| 817 563.252100037042 0.10533483405368169 | |
| 818 | |
| 819 IONMODE: negative | |
| 820 SPECTRUMTYPE: Centroid | |
| 821 COMPOUND_NAME: C036 | |
| 822 RETENTION_TIME: 475.39 | |
| 823 RETENTION_INDEX: 3206.269841 | |
| 824 CHARGE: -1 | |
| 825 NUM PEAKS: 12 | |
| 826 251.037265753883 0.1923204019726969 | |
| 827 271.118092199178 0.35173896289685075 | |
| 828 326.965485885604 0.18168291977417092 | |
| 829 341.017166438337 1.0 | |
| 830 387.002440614842 0.2276106002610612 | |
| 831 387.071811234133 0.2640829284223268 | |
| 832 401.053626852815 0.7996067705352342 | |
| 833 417.103726002997 0.1614350129496337 | |
| 834 461.090278099879 0.3610737275549016 | |
| 835 491.122509223354 0.15588061015990426 | |
| 836 535.109167132583 0.16954073304788334 | |
| 837 623.183374016273 0.2188519154496254 | |
| 838 | |
| 839 IONMODE: negative | |
| 840 SPECTRUMTYPE: Centroid | |
| 841 COMPOUND_NAME: C027 | |
| 842 RETENTION_TIME: 553.98 | |
| 843 RETENTION_INDEX: 3689.428571 | |
| 844 CHARGE: -1 | |
| 845 NUM PEAKS: 14 | |
| 846 82.0732795848055 0.14597213590780433 | |
| 847 84.0570203051836 0.36293183328132333 | |
| 848 96.0889137639502 0.20354431987375599 | |
| 849 125.132499434281 0.13869063936137221 | |
| 850 137.132564763949 0.189718689531089 | |
| 851 165.163722354008 0.10163959039417449 | |
| 852 239.094687744633 0.3957482944481931 | |
| 853 279.071777922903 0.22398736863592483 | |
| 854 283.245428279181 0.17222128048913796 | |
| 855 295.103228182222 0.13435688324098455 | |
| 856 311.276719257874 1.0 | |
| 857 312.280109979739 0.2264820018202016 | |
| 858 313.282260329117 0.11354079413912678 | |
| 859 503.107984232703 0.12364858030473949 | |
| 860 | |
| 861 IONMODE: negative | |
| 862 SPECTRUMTYPE: Centroid | |
| 863 COMPOUND_NAME: C120 | |
| 864 RETENTION_TIME: 685.09 | |
| 865 RETENTION_INDEX: 4126.458333 | |
| 866 CHARGE: -1 | |
| 867 NUM PEAKS: 10 | |
| 868 75.0229692071453 0.14841583664975824 | |
| 869 93.0698779063908 0.10726835566809347 | |
| 870 103.054293606216 1.0 | |
| 871 105.03356058112 0.13324114158817163 | |
| 872 107.049209583129 0.17454941762725165 | |
| 873 117.070003671357 0.7934234821517164 | |
| 874 131.085664276014 0.20791297364024858 | |
| 875 152.061836547775 0.12880393299294726 | |
| 876 165.069686482543 0.2091745120879006 | |
| 877 167.085333294048 0.15638815101608744 | |
| 878 | |
| 879 IONMODE: negative | |
| 880 SPECTRUMTYPE: Centroid | |
| 881 COMPOUND_NAME: C028 | |
| 882 RETENTION_TIME: 686.64 | |
| 883 RETENTION_INDEX: 4131.071429 | |
| 884 CHARGE: -1 | |
| 885 NUM PEAKS: 2 | |
| 886 225.042800158645 1.0 | |
| 887 227.022154115241 0.18450538600151326 | |
| 888 | |
| 889 IONMODE: negative | |
| 890 SPECTRUMTYPE: Centroid | |
| 891 COMPOUND_NAME: C045 | |
| 892 RETENTION_TIME: 687.16 | |
| 893 RETENTION_INDEX: 4132.619048 | |
| 894 CHARGE: -1 | |
| 895 NUM PEAKS: 28 | |
| 896 105.999073433196 0.2567038550772628 | |
| 897 160.953991092503 0.17738474207544155 | |
| 898 177.984755523284 0.21393788178611375 | |
| 899 180.00042964013 0.20030669413080554 | |
| 900 180.943758608915 0.4261904641405732 | |
| 901 180.961381219577 0.19044664411406823 | |
| 902 195.995454001979 0.4349696378594456 | |
| 903 196.992752093539 0.3065603768824057 | |
| 904 197.974508055988 0.395078144825856 | |
| 905 198.95441899853 0.20984023997622794 | |
| 906 212.970014961884 0.312364140356306 | |
| 907 213.006147303489 0.3451086913299261 | |
| 908 214.98560992714 0.5058106319186024 | |
| 909 220.957069324217 0.1741467403445935 | |
| 910 222.936453968368 0.1925777417566011 | |
| 911 229.019119616188 1.0 | |
| 912 230.00074243328 0.4313373151032761 | |
| 913 236.98832473252 0.17144823687024496 | |
| 914 240.946899738586 0.37016492220221137 | |
| 915 253.982966844011 0.2619026170220304 | |
| 916 269.977845781938 0.369206087321791 | |
| 917 270.975426915952 0.26702156040941716 | |
| 918 270.993770069105 0.5558156567281477 | |
| 919 297.079403794841 0.3276080388276794 | |
| 920 298.934550867121 0.27505460413538213 | |
| 921 328.980928284848 0.30053783536988743 | |
| 922 330.960641905517 0.36106011190503906 | |
| 923 372.953096157169 0.24565144306023193 | |
| 924 | |
| 925 IONMODE: negative | |
| 926 SPECTRUMTYPE: Centroid | |
| 927 COMPOUND_NAME: C018 | |
| 928 RETENTION_TIME: 687.52 | |
| 929 RETENTION_INDEX: 4133.690476 | |
| 930 CHARGE: -1 | |
| 931 NUM PEAKS: 9 | |
| 932 209.011554808631 0.6525630494040975 | |
| 933 209.029113642814 0.10839584784422365 | |
| 934 210.990970491228 0.15000447517519525 | |
| 935 226.041539764125 0.3130785916148705 | |
| 936 227.039590062704 0.17080278851135594 | |
| 937 265.020169474237 0.2407632085362116 | |
| 938 281.051364215883 1.0 | |
| 939 282.049803555434 0.21798058347517868 | |
| 940 285.009414657485 0.12222513080126347 | |
| 941 | |
| 942 IONMODE: negative | |
| 943 SPECTRUMTYPE: Centroid | |
| 944 COMPOUND_NAME: C012 | |
| 945 RETENTION_TIME: 687.83 | |
| 946 RETENTION_INDEX: 4134.613095 | |
| 947 CHARGE: -1 | |
| 948 NUM PEAKS: 27 | |
| 949 121.046741626167 0.12537265500763864 | |
| 950 192.997735629267 0.1940732067111916 | |
| 951 205.016711322548 0.12056941717717026 | |
| 952 209.098935410027 0.12559326156418593 | |
| 953 213.05754958053 0.27142481482801556 | |
| 954 253.016653119059 0.8938154160284864 | |
| 955 271.027137265637 0.1375157398831428 | |
| 956 284.047997947258 0.1709644868199992 | |
| 957 325.985953604199 0.17320279707305308 | |
| 958 327.03525664153 1.0 | |
| 959 328.035343658 0.26668492712822667 | |
| 960 345.046169172075 0.17928530473894783 | |
| 961 359.09769204202 0.2008606829314974 | |
| 962 360.028136457829 0.21741111817985187 | |
| 963 387.002413998209 0.2632563912022333 | |
| 964 387.071825807939 0.3071277807533759 | |
| 965 402.055174276849 0.2538777644377674 | |
| 966 461.090256355859 0.3629780005380489 | |
| 967 462.091555156095 0.14179921776218857 | |
| 968 475.072310244956 0.27595658697326014 | |
| 969 476.143434019655 0.2650001066007337 | |
| 970 477.140480798609 0.10059042565917092 | |
| 971 490.12632015072 0.3700192231231476 | |
| 972 491.122346777972 0.20934752539009766 | |
| 973 549.162553092955 0.5034364902937184 | |
| 974 563.144239233773 0.2590935918637112 | |
| 975 624.183209223215 0.1451500409395642 | |
| 976 | |
| 977 IONMODE: negative | |
| 978 SPECTRUMTYPE: Centroid | |
| 979 COMPOUND_NAME: C020 | |
| 980 RETENTION_TIME: 687.99 | |
| 981 RETENTION_INDEX: 4135.089286 | |
| 982 CHARGE: -1 | |
| 983 NUM PEAKS: 24 | |
| 984 194.053642118165 0.17149988589657134 | |
| 985 212.061782732582 0.3408023706085241 | |
| 986 267.034768010352 0.14461973681405008 | |
| 987 267.068824022318 0.9059077886912253 | |
| 988 310.970568727813 0.10207376981761378 | |
| 989 325.055731606087 0.2492913881575955 | |
| 990 327.965549188207 0.17771113517875153 | |
| 991 339.03821058645 0.2164141235131004 | |
| 992 342.996634492902 0.12864401601229136 | |
| 993 345.115297423962 0.12858631941521836 | |
| 994 358.067243216398 0.11516054657713713 | |
| 995 361.025211906011 0.21277786650130676 | |
| 996 388.003000430725 0.1117630757647746 | |
| 997 388.073272089579 0.1379380986368877 | |
| 998 399.005054559559 0.13523814605127854 | |
| 999 401.984326631505 0.18236859257167579 | |
| 1000 402.98179623463 0.11632404563967355 | |
| 1001 416.036473280551 0.23580021278191537 | |
| 1002 417.033665098569 0.13482894754843827 | |
| 1003 430.088321970134 0.3515024935084798 | |
| 1004 431.085366629672 0.22490708219361874 | |
| 1005 475.14184210128 1.0 | |
| 1006 565.143723544965 0.11382519851041557 | |
| 1007 625.181479977537 0.1264407374154073 | |
| 1008 |