Mercurial > repos > recetox > matchms_filtering

view test-data/similarity/spec2vec/inp_filtered_spectra.msp @ 5:a177ac3c752c draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:25:01 +0000
parents
children
line wrap: on
line source

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