view test-data/similarity/fill2.msp @ 9:44e7027714d7 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b797ce0fea5cb3d9a0cf0ec31a21f9b73f112b4e

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304.134521280581        20404876.0
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306.142075983677        691061412.0
307.137742387683        338327260.0
308.140557563281        44039918.0
316.133244628652        16028985.0
317.142174241451        23656199.0
318.149353523284        1793017305.0
329.142182403421        12334206.0
343.156260753335        85679829.0
344.158945743286        19266508.0
367.160275896842        105372219.0
392.168333222764        7002831.0
393.176681587806        80010031.0
432.200378434683        189476983.0
433.206131669451        102761038.0


NAME: C013
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 471.03
RETENTIONINDEX: 3168.684211
NUM PEAKS: 55
78.0419730877832        2368518.0
78.0464517452347        27659608.0
80.0575686138474        4852405.0
80.0620726266786        4335717.0
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155.087332200892        36078426.0
156.092934927972        5701562.0
160.039216264642        6051499.0
168.096079823693        12854502.0
170.108456088609        2102886.0
172.120083708266        5486472.0
172.124571647352        4753634.0
194.197954365635        1845731.0
207.101729466849        212452545.0
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228.187305885476        10580455.0
235.151268874707        6223489.0
242.19810450196         1584414.0
257.217653559754        1323921.0
264.10498266712         7730254.0
286.129147867981        12690420.0
297.257846347009        7339027.0
300.280767325326        2056178.0
303.213698613085        7998748.0
311.273627575072        8091654.0
312.277993856253        1416664.0
313.053036971607        25723968.0
314.296557915216        11593408.0
345.260912454812        10465506.0
353.320009154806        61523306.0
355.326724319955        3463336.0
357.136488012862        9980274.0
416.346688843113        1895680.0
430.361629333123        1348470.0
457.382680900654        882862.0
624.30876303981         31553514.0
626.306607666438        7713203.0

NAME: C041
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 122.44
RETENTIONINDEX: 1079.198718
NUM PEAKS: 32
73.0841293753643        962537.0
92.9922681974622        25809589.0
93.5236243719193        7832508.0
93.9918503397022        4037554.0
94.9892593290089        9273560.0
102.528897846033        5258508.0
103.032878700634        5618676.0
106.048287181011        17919228.0
116.082937025519        19358163.0
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116.093789141941        21174548.0
117.085953932526        5958559.0
117.088526521735        137197201.0
117.09226575013         144026411.0
117.095343138483        3078493.0
118.085738968471        93658275.0
118.091857064635        7792967.0
118.095506285782        3082221.0
120.088840757968        158124.0
129.052817882804        2757896.0
144.047597981883        6935455.0
154.03180616847         40749504.0
155.035134922158        4354801.0
156.011148185837        2560241.0
172.042203916163        16922092.0
178.047197818956        372134.0
190.107642341182        143044792.0
191.109992585577        20336483.0
192.104283767627        9359612.0
204.050979060253        4818700.0
205.059630310281        24572956.0
244.042971889438        1521120.0

NAME: C050
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 128.53
RETENTIONINDEX: 1117.761905
NUM PEAKS: 26
72.0264235348245        4721310.0
75.0234110401587        7374271.0
75.0288404069534        9420937.0
86.9717728755449        9553539.0
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100.00330732202         18214503.0
102.073359041231        484549126.0
103.002973695426        21838182.0
105.0182950443          11385761.0
108.947110640446        3717342.0
111.104289675305        332703.0
121.013504188071        6619997.0
125.115354944476        203282.0
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126.09126504704         166277.0
135.029243788737        15067415.0
136.028743365687        1890760.0
138.12768595069         120407.0
139.135466943364        514343.0
141.114666977312        105023.0
154.12267450124         570893.0
155.125838888868        379417.0
164.056158349268        17940696.0
169.146107075272        101177.0
202.089475090678        1676418.0

NAME: C069
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 130.09
RETENTIONINDEX: 1125.190476
NUM PEAKS: 21
86.0056992427902        2711333.0
101.02092811015         3817939.0
102.01824104698         2389368.0
103.044500912426        2599397.0
134.021244935394        7182554.0
146.008780268064        1367318.0
147.080421965043        14473000.0
148.078270560108        1986369.0
150.063347848235        15005563.0
160.024341555837        18657982.0
161.023889637628        2526313.0
162.021068924533        1259410.0
162.08910170411         10872364.0
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192.068147602328        1778215.0
205.093030465047        15763166.0
220.081704158572        39287616.0
235.106747182104        27798083.0
236.106761692076        1814974.0
237.101952207865        2170725.0

NAME: C014
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 149.98
RETENTIONINDEX: 1221.770833
NUM PEAKS: 52
71.0059844923227        3825886.0
71.9719666199499        2166479.0
71.9900274909774        5812873.0
74.0056852185202        1536988.0
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101.016609964186        4393447.0
101.034181851708        2732012.0
101.982609735342        9545469.0
102.000154630876        3315030.0
114.02337740682         1266787.0
115.998233384024        4797001.0
116.002585802064        3777476.0
116.999837201447        3953446.0
119.027195812781        3269929.0
124.124646735598        2915545.0
126.977832876968        2581375.0
128.993436567228        1392319.0
134.008812371911        2838933.0
139.014200420375        5051498.0
141.02968959348         1858095.0
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150.057633341253        2497984.0
153.047823262435        6054496.0
155.045390031855        1862038.0
156.029483507169        6196916.0
157.024814767971        15561377.0
158.024371181576        2235917.0
159.040363777896        6614978.0
171.076628128387        174884309.0
173.056092525207        246443371.0
173.073320230047        11930444.0
174.055469266463        32241937.0
174.064431830768        4896433.0
175.052942497634        10359429.0
188.079602574762        3753549.0
189.087411152082        1350660743.0
189.102579433817        5548747.0
191.066172973803        28653602.0
192.066343508406        3746252.0
192.085666376903        5235061.0
193.062734540397        1479505.0
204.110859488613        15338874.0
248.077454886349        1066716.0

NAME: C029
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 153.57
RETENTIONINDEX: 1240.46875
NUM PEAKS: 37
70.0777148746335        4628348.0
71.0311889268447        10348800.0
72.0264171131849        4675511.0
75.5237480195228        3311751.0
80.5341111230064        1113203.0
84.5289499790363        904070.0
84.9978676202449        475483.0
85.9877142058692        13691265.0
88.0577152937335        40756276.0
89.0572770956514        1887066.0
89.0610580243452        1120093.0
89.5393289823848        733999.0
90.0369470098526        22547940.0
90.0546281186615        1708505.0
94.0319706510303        4266384.0
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100.003329723351        12633966.0
101.028937252588        1252272.0
102.018321047491        1947749.0
113.023726033145        15565750.0
116.044729014453        1283033.0
116.052564867506        568978681.0
118.049483279673        21775168.0
118.055881458895        2063016.0
118.059401491989        277881.0
120.028311671125        1667067.0
132.029600927707        72202424.0
132.076033673692        1072851.0
132.083789233333        199563995.0
133.085424266122        52777052.0
134.081030944495        7990463.0
143.039590667104        3994312.0
159.07085776526         16908275.0
160.070533147222        670731.0
161.067967200907        6626488.0
179.052187349018        19960617.0
234.098540246274        14389094.0

NAME: C006
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 156.39
RETENTIONINDEX: 1255.15625
NUM PEAKS: 128
70.7588135394428        14991229.0
74.7662475018644        269297750.0
75.016693771762         29126586.0
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102.966588569368        33034000.0
103.076739132831        42621008.0
104.982277886207        21328382.0
106.961542715112        16081790.0
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122.966061358401        18192433.0
134.016825192648        17144452.0
134.992736602514        117711148.0
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138.98766081822         15110335.0
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251.985356435974        8570399.0
252.993951473513        57191251.0
255.007906060993        55431372.0
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283.039247376978        1276736941.0
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286.036455644033        7350962.0
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300.354869573157        8525114.0
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315.094383693371        179663587.0
316.09117729535         96776013.0
317.091528595518        10329818.0

NAME: C037
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 164.57
RETENTIONINDEX: 1297.760417
NUM PEAKS: 35
88.065648072109         2909417.0
100.05774324508         570828303.0
104.052663354691        113057636.0
115.039365172821        6912201.0
132.039935340714        13068261.0
150.084318938918        3273009.0
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174.101827649603        69576952.0
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175.074182132731        8755034.0
176.080082088973        6953227.0
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184.102504790013        4927512.0
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190.052504774761        9071110.0
240.087098126988        13755638.0
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254.045550223759        639791.0
276.123899136767        500776763.0
277.126049507598        77562674.0
278.122767633947        41927737.0

NAME: C021
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 174.46
RETENTIONINDEX: 1347.777778
NUM PEAKS: 43
72.0264091966997        7472857.0
88.0577088714458        75511733.0
100.021291862912        145425986.0
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204.112556460432        63942318.0
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206.120266399826        887840102.0
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290.105762618935        8621932.0
306.136776606337        161984129.0
307.137483661718        26795541.0
308.134616672218        10569487.0

NAME: C016
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 179.44
RETENTIONINDEX: 1372.929293
NUM PEAKS: 52
72.7865413795848        11053016.0
76.0213646333752        59206242.0
86.0420870540736        225533571.0
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323.007108119393        35075548.0
401.984380095051        5308469.0
443.139940152175        432200.0

NAME: C025
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 220.4
RETENTIONINDEX: 1588.172043
NUM PEAKS: 39
86.0546034160969        4233859.0
98.0546561234615        5879036.0
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341.207275674194        849848.0
342.149108121168        8368804.0
343.149777233033        14251513.0

NAME: C015
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 235.46
RETENTIONINDEX: 1656.403509
NUM PEAKS: 52
81.5257171655814        2342972.0
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333.147777169734        16086741.0
422.166173727523        2682476.0
423.167519530481        10948363.0

NAME: C007
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 255.61
RETENTIONINDEX: 1743.632479
NUM PEAKS: 119
74.7662269069405        28659501.0
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448.145457454299        5816090.0

NAME: C042
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 271.39
RETENTIONINDEX: 1813.489583
NUM PEAKS: 31
73.0496913278189        28814308.0
77.1200656369992        2610968.0
78.0116637721411        1903654.0
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373.20242050704         7382425.0

NAME: C004
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 281.14
RETENTIONINDEX: 1864.270833
NUM PEAKS: 133
73.0442774196692        43427043.0
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554.264791787775        8367305.0
555.265568698089        6612134.0

NAME: C002
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 290.89
RETENTIONINDEX: 1915.052083
NUM PEAKS: 154
74.0420834639321        120682786.0
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257.113547269649        157019561.0
257.15089582724         26466261.0
267.116330800132        19910509.0
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273.158421055509        86183840.0
274.146840544661        38353426.0
302.178660705055        15925694.0
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317.225363435622        262506151.0
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319.222337550035        23286345.0
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357.165536021859        53046367.0
358.15756032522         10878972.0
371.186890075188        108573235.0
372.188435718142        25975848.0

NAME: C032
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 293.8
RETENTIONINDEX: 1930.208333
NUM PEAKS: 37
77.0385700377892        5323543.0
97.0284464523265        17181168.0
101.057276691524        24373530.0
101.061050318588        23362152.0
102.0545547641          18000207.0
107.049178092153        5259667.0
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119.049208444226        6556810.0
135.062499714989        46031035.0
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169.079018375922        18215238.0
175.055505897625        9113762.0
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248.091817520042        9584686.0
250.071128737698        39717545.0
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265.107288629308        75402743.0
266.111080001919        24900167.0
267.086687778924        32556612.0
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305.105780505281        19382666.0
321.153363611387        47305902.0
329.141929921441        15317245.0
332.158873244121        13684549.0
421.207975743072        24226802.0

NAME: C039
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 294.04
RETENTIONINDEX: 1931.458333
NUM PEAKS: 33
70.0371775180723        9802034.0
79.0542666937278        8688980.0
89.0386794726954        11620255.0
91.0542504618771        30947093.0
100.057744254947        496769873.0
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130.031878160532        72453339.0
147.02636157237         5271163.0
151.05716747583         7189660.0
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165.073061690929        21387568.0
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280.154644213041        824926354.0
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282.15088194224         50345725.0
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319.157013077887        520878103.0
331.157793066718        48572665.0
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334.137621195451        65125521.0
335.132556913122        37587085.0
354.1735334822          259207371.0
355.175653733993        74511530.0
366.136938125334        8687761.0
382.167954545109        54003502.0
383.170213072623        13715188.0

NAME: C033
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 308.58
RETENTIONINDEX: 2007.666667
NUM PEAKS: 37
73.531605989471         771447.0
88.2802088536002        2354610.0
88.2818766644288        646520.0
92.0363412263476        2328206.0
221.067303451741        3755641.0
222.051669040714        10524048.0
237.061565171865        687333.0
238.083098637492        8557483.0
240.062245509132        10178596.0
256.093861318806        17484094.0
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281.087787944372        4837816.0
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283.084961315329        15684056.0
294.132890613133        55588073.0
295.103547633807        43574953.0
311.081455573088        1326825.0
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339.09323718716         999466.0
353.127560017149        144550661.0
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370.149102508131        10849913.0
371.138589402205        14600447.0
372.141582293114        4502669.0
411.142649067185        2314906.0
412.144697958491        466093.0
480.136478938358        1216442.0

NAME: C003
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 319.68
RETENTIONINDEX: 2069.333333
NUM PEAKS: 135
79.7880892478518        18841042.0
81.0447736395215        11849310.0
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137.070988883611        9859706.0
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275.131908166958        15282348.0
284.113416878425        8739042.0
284.137011207473        19427028.0
301.139887685895        13069124.0
303.156554156078        27321286.0
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315.155169787866        65230453.0
319.157101342607        733557628.0
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322.157191869663        33601762.0
327.155355207603        17725445.0
333.166397555812        53890077.0
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360.184205186806        23337977.0
374.163526061853        21552675.0
399.195205285978        19867111.0
401.174241468972        35504809.0
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595.292757936577        18386300.0
596.292128391308        11382024.0
597.290217290809        5672650.0

NAME: C040
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 321.31
RETENTIONINDEX: 2078.388889
NUM PEAKS: 33
86.0600682921472        9381159.0
95.0603938490297        15521059.0
97.0397339680025        24014067.0
101.041727191915        11405177.0
109.076031398849        6450381.0
110.060064337551        4270169.0
114.054970932673        26844038.0
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127.057390248286        25205024.0
143.063465628786        15227989.0
153.066212511408        20308902.0
155.052193908908        11192129.0
171.094683162695        145870739.0
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179.063456376317        25151325.0
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194.089437340891        11945652.0
204.1102479839          32749740.0
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223.088883694464        20724810.0
227.121667702625        16834252.0
235.100064731668        15241152.0
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255.11588382923         27970144.0
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260.113279665034        10908440.0
285.144932643761        43021732.0
286.128932061527        13523103.0
286.148425364417        16693436.0
313.139639980503        6608351.0
375.195189950703        13408933.0

NAME: C043
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 322.55
RETENTIONINDEX: 2085.277778
NUM PEAKS: 31
156.059933874872        8912861.0
177.039648677453        4799821.0
181.115563600531        7195900.0
193.09487906926         15763835.0
200.09747430305         23843031.0
231.116037759149        39959069.0
271.118058631062        26038024.0
280.166266545075        7691084.0
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320.145969537816        211414148.0
322.141612926358        22208031.0
331.157608063169        11160482.0
353.091465715207        23781118.0
366.135657911069        13102339.0
367.143453851581        69977117.0
379.161056373234        27830735.0
382.168034222366        63631531.0
383.168988095274        19107154.0
384.162965662993        9508332.0
394.178333716989        15610593.0
419.192353431449        38878069.0
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442.162856005418        77198856.0
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458.182648048279        18615642.0
507.225806261072        36709055.0
508.226752580767        23206243.0
509.224447477455        20751399.0

NAME: C106
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 327.31
RETENTIONINDEX: 2113.024691
NUM PEAKS: 14
107.060453875425        16786624.0
108.031759954569        1145857.0
126.078753273933        6569465.0
140.106992964576        9610555.0
223.16234404227         2833124.0
315.179147857279        10357531.0
342.191499357712        22669547.0
343.195452147673        11955585.0
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353.195131688136        9878669.0
412.227603861564        2097760.0
431.14909170791         2788721.0
431.256719028879        8035505.0
471.251586123075        1314345.0

NAME: C048
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 332.6
RETENTIONINDEX: 2145.679012
NUM PEAKS: 28
72.5340064435056        602653.0
81.5458075142691        748715.0
132.549815754799        692988.0
170.086332975955        14785949.0
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249.09266209649         6128782.0
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298.129092428406        4634830.0
312.192410839247        3728981.0
326.189386870785        60628380.0
365.164412462921        15415134.0
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381.19028863997         4661698.0
389.247712861929        1064591.0
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390.266611167546        1275499.0
401.210234296709        11323028.0
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430.199491300068        7298945.0
463.284669340964        6008338.0
477.244130747149        11018691.0
478.247323567868        8304980.0
479.242460163612        13437070.0
568.243094623967        1152688.0

NAME: C031
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 343.13
RETENTIONINDEX: 2209.611111
NUM PEAKS: 37
72.7865025490946        3119452.0
84.0570125020815        10351640.0
96.0569661170095        2101245.0
96.0933491830713        8713172.0
115.05421543577         2196595.0
129.056845534746        17608689.0
130.066123207302        20961857.0
143.031168061935        1238230.0
156.02646872089         2359707.0
170.041790350486        9668481.0
182.042138540521        1578868.0
187.081147591519        10230195.0
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204.112019482859        10298841.0
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303.171143784156        22701791.0
315.135057127894        26685169.0
339.271102342351        5201728.0
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378.173284553302        10451091.0
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386.21095819071         8210209.0
405.185483504135        9722900.0
408.094303631496        1224219.0
415.227090004689        8222201.0

NAME: C023
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 350.31
RETENTIONINDEX: 2249.5
NUM PEAKS: 43
77.7885574396821        1590119.0
124.075788278623        5681187.0
125.083506885518        5177663.0
144.047612810238        5133252.0
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225.105381556765        43875541.0
226.10999825976         5271837.0
236.085093344827        5629641.0
250.100377911659        17847527.0
252.027456629912        1280764.0
268.058077173001        804408.0
284.089633213583        23032355.0
294.104467454403        17022037.0
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308.089752425178        1381989.0
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324.066773859332        589405.0
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340.149205503343        18352504.0
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356.129478542785        45440125.0
368.092935453573        2180163.0
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372.129927984702        7143897.0
386.103116306562        1141137.0
426.135464427951        3630137.0
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502.204686596231        8626039.0
504.203250053874        3671689.0
604.221538169222        1054387.0
605.223365106083        750123.0

NAME: C017
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 363.28
RETENTIONINDEX: 2321.555556
NUM PEAKS: 52
71.5249297468395        246824.0
72.0444156740603        1726774.0
96.0444072131039        11266100.0
112.039308708706        6790422.0
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138.054901673707        1710118.0
152.034126557822        21633027.0
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160.039220578349        32923367.0
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187.097681648484        6160124.0
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228.104835108508        12976891.0
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374.14466736748         4720531.0
384.128590697433        3181947.0
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481.194310772398        481103.0
564.229867412985        1096065.0
565.232671046918        455344.0
566.230541338632        549961.0

NAME: C035
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 419.04
RETENTIONINDEX: 2687.619048
NUM PEAKS: 36
95.0603974165688        32407725.0
96.0682831727683        18886041.0
109.076038591831        7982766.0
188.128421865281        16057927.0
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205.098899425485        31710600.0
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208.102696883827        8646753.0
209.110448313553        15791517.0
219.094951156149        7933252.0
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227.127097239983        9458739.0
233.110208428279        8712578.0
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243.122924475103        38841337.0
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262.137112258936        6121680.0
271.118026464116        33196335.0
323.184126924107        11429234.0
331.157780054126        26531872.0
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404.173578579216        14430179.0
448.200200932766        16691765.0
449.202614049514        12609750.0
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528.299310062466        5674753.0
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607.310524726956        5466162.0
621.33034309982         10593067.0
622.333291642746        5309767.0
623.329947150646        3299604.0

NAME: C047
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 422.18
RETENTIONINDEX: 2713.859649
NUM PEAKS: 28
84.0808191171686        103468958.0
88.0577475337021        8848518.0
98.0964571576452        16061374.0
99.0998078996579        2174349.0
100.00327941202         7260138.0
112.112091323483        16111434.0
118.104687668833        2169177.0
139.068634728094        7008898.0
155.107952200175        30701320.0
155.112350628434        8291470.0
183.13107483676         16644478.0
185.146721109425        3122275.0
197.146708574463        2805993.0
203.139197668849        3424101.0
215.140027552841        9165781.0
229.155358701312        22347634.0
244.178463814469        1523884.0
257.186632571696        16541112.0
258.189911048901        4297129.0
271.201952016643        4903824.0
273.217586753219        5116647.0
301.194683298178        5009860.0
372.267671753689        7130700.0
373.175782428382        9590811.0
374.181671825121        13597700.0
388.299098027846        1856218.0
547.389445054236        2088026.0
548.391059375424        1164631.0

NAME: C024
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 424.04
RETENTIONINDEX: 2730.175439
NUM PEAKS: 40
82.0651263569676        25308880.0
92.9923118680449        16012167.0
94.0651723611115        18262450.0
106.894778739843        8499083.0
108.892755028855        10025072.0
108.910464238813        10018665.0
110.042100519649        5719833.0
110.908368345928        10546721.0
113.065488251705        3653171.0
146.117107655767        32728599.0
154.068046860701        10256673.0
167.099734800349        27569474.0
174.10381124341         10875667.0
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175.112210626881        186301499.0
176.109484907921        77341701.0
176.115627055979        11947090.0
183.14363558598         3122862.0
198.113272140702        5672910.0
202.14398863116         5224970.0
211.162373182354        3984101.0
226.113237521737        8140673.0
237.141986562463        8791332.0
239.157252324119        6947219.0
256.118482093067        12826496.0
269.1682924135          14348202.0
288.144510500905        47092313.0
289.147739066377        14621715.0
383.181393903392        36640225.0
384.184939233516        13794476.0
415.190604017868        5365814.0
416.191186535682        4499496.0
440.221484659875        8682110.0
444.228496623713        32384256.0
445.230540241054        13763485.0
482.218855944403        8976329.0
530.271895174229        23060424.0
531.272877641484        12909294.0
532.269866294195        6721522.0
545.295284438011        6399860.0

NAME: C022
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 424.58
RETENTIONINDEX: 2734.912281
NUM PEAKS: 43
81.0573376366625        3562488.0
94.9892845847694        3674630.0
104.052672604488        21418307.0
110.096434596163        9969661.0
114.073428499901        155475232.0
116.089026787899        1574885266.0
117.088575456065        70784735.0
118.085795569372        34843255.0
129.096900718872        103842083.0
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130.104732313687        128212693.0
131.104195171215        4285997.0
131.108106912226        5547407.0
141.096739267978        4815919.0
142.104767574255        509329028.0
143.108017488306        39968261.0
144.120327874097        2393485501.0
145.12173923044         77539295.0
146.123009722424        16238684.0
152.088973772447        5357544.0
154.104708801686        63215785.0
156.120247878266        418910163.0
160.097244503421        583186312.0
161.096687688088        73127265.0
162.094031165753        41078258.0
170.08258812398         13533638.0
172.0972937679          688687598.0
172.132676016457        3677741.0
173.097351471245        93145255.0
182.13592579777         10898812.0
186.112685146004        83531516.0
201.136154093747        101891375.0
202.135625702837        7645841.0
203.133082621727        6458697.0
269.186400344032        4397744.0
287.179115764836        8122367.0
299.233271021225        12118602.0
303.209981393679        17356689.0
329.225591576827        39029170.0
330.227101851677        22295674.0
331.221579609236        22559073.0
346.258691633891        7261684.0
347.253540501442        2643142.0

NAME: C030
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 429.44
RETENTIONINDEX: 2777.54386
NUM PEAKS: 37
78.7740531759659        645618.0
79.5357286288103        801248.0
81.0335514238126        13297955.0
115.292633558058        424452.0
225.016197747059        652487.0
230.078810032037        4830561.0
255.086554559247        10405199.0
315.102721812664        44899033.0
316.102389737487        8795064.0
317.081716363089        7692971.0
317.141985119681        6662863.0
318.082488852615        717401.0
319.078790440608        1439712.0
342.149036618437        10085625.0
343.15728471608         11595391.0
345.13655980155         8350972.0
371.129441802782        9740712.0
372.129827086617        2220080.0
385.108311678976        1210089.0
386.134294504807        3000813.0
391.117143776424        1641688.0
422.115869133579        1065019.0
423.123156299875        1273668.0
430.15356607848         5088240.0
445.147122221048        24141183.0
446.149390657122        10155114.0
447.142657769277        8046928.0
448.145703168269        630739.0
457.148443398341        594920.0
461.169944823223        2623695.0
461.178812403343        52320696.0
462.180517288488        18531358.0
463.176454840769        7765411.0
464.17694772706         3514790.0
533.219885049753        5925076.0
537.196467484454        1477548.0
616.232702617502        612011.0

NAME: C038
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 442.98
RETENTIONINDEX: 2907.222222
NUM PEAKS: 33
99.0804884227928        3200739.0
106.065225480003        8906112.0
117.07012981231         22591795.0
118.065215169466        8817869.0
128.062047037701        6952364.0
143.088680889014        22230277.0
148.075647089784        7462412.0
167.088723643923        7473684.0
169.104319112695        10907533.0
170.108122394932        1128824.0
185.095395837561        3577942.0
185.132380916644        3362634.0
193.104078598795        4431494.0
211.111807798743        8977996.0
211.148156111988        6752012.0
212.110165228441        6784988.0
226.089535059062        15185348.0
233.102515965042        7940032.0
255.122979031483        7906659.0
261.167212087518        1694859.0
273.167378839384        3167347.0
292.172909927809        2141806.0
351.217488143476        2845076.0
392.214532169021        2391046.0
393.227141019897        5900852.0
460.283095533751        1163129.0
481.262106443751        6423818.0
482.264034187953        2330060.0
484.280021734427        3011739.0
552.348366341111        2284701.0
566.351974463013        2747288.0
567.27727231121         4861778.0
568.279454709462        3420002.0

NAME: C026
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 466.68
RETENTIONINDEX: 3130.526316
NUM PEAKS: 38
136.039304645197        22701241.0
139.038996520846        745717.0
159.047273175015        8890554.0
162.054978603596        570773.0
167.033840626288        6408534.0
187.078483525238        4990846.0
192.066380296325        8265523.0
196.060509740673        12112124.0
208.060638207996        5353250.0
227.073605801185        7713301.0
234.074893224332        14841417.0
235.07936789149         937541.0
259.141764658932        22735857.0
270.115652387086        17104463.0
298.110609077946        33064195.0
299.113567689431        8775380.0
300.144316983652        34040196.0
310.11043214709         4131584.0
324.12633578117         15927030.0
358.149702869035        13042085.0
376.161028159043        7153436.0
414.176139400716        9074555.0
415.178595464901        6276356.0
443.184966351151        1475104.0
478.210856498545        18468268.0
502.419688454427        603309.0
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504.22591790075         14337099.0
505.229611771036        9594940.0
506.224401680961        4137829.0
552.266802257116        6209498.0
578.247193943156        1696639.0
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595.281245956406        5439786.0
608.312095522762        2270125.0
627.308707841513        2019744.0
684.329277730748        2352283.0

NAME: C005
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 470.86
RETENTIONINDEX: 3167.192982
NUM PEAKS: 131
71.0855421479009        5231278.0
77.0385664511503        17152253.0
82.0732634362063        9054909.0
82.3283746811685        1196631.0
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91.0542569755102        85402696.0
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108.08883876221         4337453.0
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120.088927025685        5840462.0
120.093363991862        18136057.0
121.09700673659         1481503.0
122.104467455438        6342814.0
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130.076487415793        7214640.0
132.093332978219        9521817.0
134.104632630405        4460893.0
136.120209954776        3822389.0
136.124634436885        1961464.0
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138.135748313291        1167964.0
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276.276406531617        1902902.0
285.257454346804        1168905.0
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302.291964727734        2839173.0
313.288908703295        4682652.0
325.288562601968        3791998.0
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328.312060049446        31304469.0
329.320206601031        103557452.0
330.323340895114        33413403.0
331.326525286967        4234508.0
339.3045672974          13077766.0
340.312371786765        8034300.0
341.315200175342        2483611.0
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346.263737151805        1026815.0
354.32383876836         21123999.0
367.335904659768        5021631.0
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369.347017588821        32248471.0
370.350561179242        4967588.0
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444.37413582235         6464131.0
458.394395914106        33036024.0
459.396960465854        12742119.0
460.400687283673        1861667.0

NAME: C034
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 472.04
RETENTIONINDEX: 3177.54386
NUM PEAKS: 36
79.054276509157         50410573.0
79.9256271001622        36323371.0
81.0699028490817        65792852.0
81.9236143390691        35303738.0
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105.069966409147        82496797.0
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118.077691617587        9087869.0
119.085572568403        74987843.0
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128.061976196738        11577519.0
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147.116848701127        45103339.0
154.078965344867        10956674.0
158.107366995179        10730788.0
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181.103947567113        6771507.0
257.226481917835        3067305.0
271.24217886118         1666197.0
327.30434938533         8322688.0
445.38549209862         886812.0
456.378147711695        1982267.0

NAME: C046
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 473.25
RETENTIONINDEX: 3188.157895
NUM PEAKS: 28
169.091814824045        15401811.0
181.055328401712        7488355.0
181.067404235639        10688882.0
224.0738886392          10720860.0
243.122997622351        82545248.0
250.089657359438        11357700.0
254.084524085365        19125123.0
255.087579796205        6979457.0
270.134154286255        10720655.0
292.1001454618          9510818.0
317.141993943707        6884769.0
323.112474020727        5931066.0
340.139652175563        6005615.0
356.134491294237        22977941.0
382.15043389183         23731272.0
402.194149068429        11077599.0
472.200233326038        12359994.0
473.201914910151        8470607.0
562.252270006814        19690025.0
563.252100037042        8694890.0
609.314457944314        1306961.0
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636.271611633537        2746784.0
637.272297794106        1540253.0
652.303888309006        6730465.0
653.306439891693        3895432.0
654.302726532633        876671.0
666.319802928903        1899563.0

NAME: C036
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 475.39
RETENTIONINDEX: 3206.269841
NUM PEAKS: 35
107.085516154551        9483947.0
121.101152855244        10618347.0
145.085572412304        8259660.0
179.05223246647         6363569.0
197.086498039355        17329105.0
230.078829355435        6684386.0
251.037265753883        34549444.0
254.198163028426        7344596.0
267.210625620691        772644.0
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281.226188330672        1420828.0
282.234387687099        1523339.0
326.965485885604        32638471.0
329.141579694069        7241551.0
338.123672322283        2935042.0
341.017166438337        179645236.0
343.244425613751        3330598.0
344.247836580119        12333391.0
351.304108530897        3416820.0
352.307926065663        1042419.0
366.32751353275         1426870.0
372.284344328841        936678.0
385.023014471137        16619837.0
387.002440614842        40889160.0
387.071811234133        47441240.0
399.075385167548        11818432.0
399.32843302461         2121975.0
401.053626852815        143645547.0
417.103726002997        29001031.0
461.090278099879        64865175.0
491.122509223354        28003209.0
535.109167132583        30457185.0
623.183374016273        39315704.0
639.37155606433         1716606.0

NAME: C027
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 553.98
RETENTIONINDEX: 3689.428571
NUM PEAKS: 38
77.8176745906921        1105498.0
78.0684636990198        96306.0
82.0732795848055        9728206.0
83.0855186685394        3813751.0
84.0570203051836        24187326.0
96.0889137639502        13565062.0
110.104528290505        4331643.0
125.132499434281        9242936.0
137.132564763949        12643663.0
151.148014765965        272037.0
165.163722354008        6773696.0
221.225726286574        177335.0
239.094687744633        26374355.0
241.091546207015        2365852.0
252.267876882654        725613.0
264.267689650579        609854.0
279.071777922903        14927474.0
280.263490027391        3433705.0
281.26667063529         618451.0
283.245428279181        11477561.0
295.103228182222        8954116.0
309.260963609748        3057013.0
310.263897463589        2019257.0
311.254766620926        552885.0
311.276719257874        66644267.0
311.297431981013        382907.0
312.280109979739        15093727.0
313.273076732248        5643033.0
313.282260329117        7566843.0
314.276738618869        3451603.0
338.287235073685        2209958.0
339.29029588596         4425253.0
352.302761596925        3169411.0
380.297965788857        180319.0
408.329164396672        436036.0
503.107984232703        8240469.0
576.519464198185        921322.0
577.52028426797         362736.0

NAME: C120
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 685.09
RETENTIONINDEX: 4126.458333
NUM PEAKS: 11
75.0229692071453        2301993.0
93.0698779063908        1663778.0
103.054293606216        15510427.0
105.03356058112         2066627.0
107.049209583129        2707336.0
117.070003671357        12306337.0
131.085664276014        3224819.0
151.057109467382        1307911.0
152.061836547775        1997804.0
165.069686482543        3244386.0
167.085333294048        2425647.0

NAME: C028
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 686.64
RETENTIONINDEX: 4131.071429
NUM PEAKS: 37
77.0385523178361        7668362.0
78.0464678776025        17319313.0
79.0542606689319        2904348.0
88.9510113857997        2439712.0
89.0385704861689        3355834.0
92.057660976223         2879321.0
95.0491811761544        1998774.0
102.04646725429         3400914.0
105.069957582721        5675971.0
115.054182654207        9716653.0
118.077720405861        5394116.0
128.061981218478        4093835.0
137.008549033237        5914490.0
138.987684351396        2553780.0
141.069849381195        2749159.0
153.003209528696        5025385.0
153.069742444283        2210223.0
155.085611606336        1761830.0
161.077981144155        2605379.0
169.034685505322        4162150.0
185.092175287606        1912104.0
192.008016238982        1261671.0
193.016675702985        7164164.0
194.99573281518         18486379.0
196.975032053094        14363577.0
208.101122598463        2611232.0
208.105724404211        4517486.0
209.081187187617        10329646.0
225.042800158645        335927310.0
225.075711292344        4851132.0
227.022154115241        61980398.0
229.001495256691        15378341.0
254.999091183823        2546060.0
283.030754349748        30753432.0
285.027184878933        4699884.0
359.167478739011        3613836.0
429.088685133481        14549168.0

NAME: C045
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 687.16
RETENTIONINDEX: 4132.619048
NUM PEAKS: 28
105.999073433196        1775283.0
160.953991092503        1226737.0
177.984755523284        1479527.0
180.00042964013         1385258.0
180.943758608915        2947399.0
180.961381219577        1317069.0
195.995454001979        3008113.0
196.992752093539        2120075.0
197.974508055988        2732236.0
198.95441899853         1451189.0
212.970014961884        2160212.0
213.006147303489        2386663.0
214.98560992714         3498027.0
220.957069324217        1204344.0
222.936453968368        1331807.0
229.019119616188        6915685.0
230.00074243328         2982993.0
236.98832473252         1185682.0
240.946899738586        2559944.0
253.982966844011        1811236.0
269.977845781938        2553313.0
270.975426915952        1846637.0
270.993770069105        3843846.0
297.079403794841        2265634.0
298.934550867121        1902191.0
328.980928284848        2078425.0
330.960641905517        2496978.0
372.953096157169        1698848.0

NAME: C018
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 687.52
RETENTIONINDEX: 4133.690476
NUM PEAKS: 50
74.7638980336922        1315359.0
92.0621253034594        11206795.0
96.0041781292944        2402236.0
96.9938357952532        2816247.0
142.949133200664        1632731.0
146.07253965804         5600562.0
146.938422598673        3339085.0
147.080066384351        3363357.0
156.093186007163        2830628.0
164.949030139958        6260392.0
178.964482148007        15193545.0
193.979588455388        3340202.0
194.977060323591        1971786.0
203.000954298774        1743787.0
209.011554808631        115823584.0
209.029113642814        19239207.0
210.01053536351         13525043.0
210.02856105016         2845220.0
210.990970491228        26624333.0
211.00836812627         11453500.0
211.990172506941        3030372.0
223.027138632897        5388498.0
226.041539764125        55568400.0
227.039590062704        30315831.0
228.021238834046        8540695.0
236.952057886642        1637840.0
238.967668016334        4121826.0
239.004151623349        3285037.0
254.962852894029        7306850.0
265.020169474237        42733124.0
266.019164029332        8639027.0
269.014505230573        2878028.0
281.051364215883        177490258.0
282.049803555434        38689430.0
284.029739945336        7339074.0
285.009414657485        21693770.0
286.009062250596        5316029.0
287.006757898035        4613451.0
312.950339368404        2870255.0
312.986211377174        2448284.0
313.019993142226        1479514.0
326.982724315442        4863722.0
344.975776862771        10267994.0
345.976092174038        3016933.0
346.046486912175        1754291.0
346.973191534072        1590963.0
382.97408022551         1514772.0
386.969422084375        2096957.0
402.964369782575        1172149.0
493.152823320977        2513229.0

NAME: C012
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 687.83
RETENTIONINDEX: 4134.613095
NUM PEAKS: 57
78.0419846383593        1742200.0
79.0497716096318        1893817.0
85.0284186196566        2191757.0
121.046741626167        6162741.0
142.078087888737        3381352.0
192.997735629267        9539743.0
195.029110650825        3772846.0
205.016711322548        5926636.0
207.066696618797        3714385.0
209.098935410027        6173585.0
213.05754958053         13341991.0
219.06802937228         2601724.0
253.016653119059        43935840.0
269.047850642358        4644691.0
271.027137265637        6759639.0
281.085992168442        2140320.0
284.047997947258        8403825.0
311.073606748707        3371803.0
313.113777264345        2391990.0
325.985953604199        8513850.0
327.03525664153         49155384.0
328.035343658           13109000.0
329.014530869431        3595462.0
331.063707530223        2063612.0
343.084122931946        3769846.0
345.046169172075        8812838.0
353.090427317747        2832675.0
359.09769204202         9873384.0
360.028136457829        10686927.0
360.169639740951        3818378.0
371.040514349465        1472266.0
387.002413998209        12940469.0
387.071825807939        15096984.0
389.068871345424        1810336.0
402.055174276849        12479459.0
404.05195192305         1405422.0
458.971973456131        1214840.0
459.041861218696        1286084.0
460.952039584771        4371596.0
461.021207128847        2869881.0
461.090256355859        17842323.0
461.951796665319        1222018.0
462.091555156095        6970195.0
463.088708091285        2556050.0
475.072310244956        13564752.0
476.003821454759        1471505.0
476.143434019655        13026182.0
477.140480798609        4944561.0
478.141485242814        1506934.0
479.101672410454        3603024.0
490.12632015072         18188437.0
491.122346777972        10290558.0
549.162553092955        24746614.0
563.144239233773        12735845.0
624.183209223215        7134906.0
637.164550513183        3866368.0
698.205944560218        1919968.0

NAME: C020
IONMODE: Negative
SPECTRUMTYPE: Centroid
RETENTIONTIME: 687.99
RETENTIONINDEX: 4135.089286
NUM PEAKS: 43
109.052235628516        1922885.0
111.044058476785        1730416.0
133.064909307365        1579533.0
137.041722086745        2474039.0
194.053642118165        5252308.0
212.061782732582        10437319.0
267.034768010352        4429084.0
267.068824022318        27744081.0
268.069192256745        2367920.0
310.970568727813        3126083.0
311.004219192148        2666091.0
325.055731606087        7634729.0
327.965549188207        5442532.0
328.962716535303        2722019.0
339.03821058645         6627839.0
341.051986399316        1671451.0
342.996634492902        3939816.0
345.115297423962        3938049.0
358.067243216398        3526875.0
361.025211906011        6516476.0
388.003000430725        3422825.0
388.073272089579        4224454.0
399.005054559559        4141766.0
401.984326631505        5585170.0
402.98179623463         3562508.0
416.036473280551        7221552.0
417.033665098569        4129234.0
417.087073648909        1945166.0
418.994970709551        2648178.0
430.088321970134        10765018.0
431.085366629672        6887942.0
473.09370665615         2502410.0
475.002854889036        2969642.0
475.14184210128         30625723.0
477.070907310139        2271450.0
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565.143723544965        3485979.0
610.132183060405        1997085.0
625.181479977537        3872339.0
697.202597429349        2820429.0