Mercurial > repos > recetox > matchms_formatter
diff test-data/similarity/fill2.msp @ 4:966b4134ad12 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5661cf2406e0616d7b2f4bee1b57ec43716088de
| author | recetox |
|---|---|
| date | Tue, 18 Oct 2022 11:02:18 +0000 |
| parents | 60f34912b3de |
| children |
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--- a/test-data/similarity/fill2.msp Wed Sep 21 15:29:51 2022 +0000 +++ b/test-data/similarity/fill2.msp Tue Oct 18 11:02:18 2022 +0000 @@ -1,3 +1,630 @@ + +NAME: C019 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 688.11 +RETENTIONINDEX: 4135.446429 +NUM PEAKS: 45 +70.261357375322 1769331.0 +82.0777101637279 1721684.0 +92.0256956423549 1063403.0 +104.057597689888 2564581.0 +106.07773010104 1697865.0 +118.073139793174 3070732.0 +135.080430341161 1465718.0 +144.946939559008 1208427.0 +145.046705119092 2856482.0 +164.985419247789 16217649.0 +179.033979756352 10865004.0 +180.980322946522 4830502.0 +191.070496682473 3188459.0 +192.078428243192 3993484.0 +194.04893073403 5942766.0 +195.046783458568 4544081.0 +211.026857856803 2083491.0 +213.039588698474 3950087.0 +213.998834302427 1664182.0 +248.988380501455 23053112.0 +251.037178293 10860752.0 +265.054817014529 3722747.0 +265.089588392487 3283162.0 +283.099929585291 13668779.0 +313.053040045895 8388200.0 +329.031653006854 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+209.135564514886 2376859.0 +222.094125600635 10427549.0 +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 @@ -37,78 +664,6 @@ 205.059630310281 24572956.0 244.042971889438 1521120.0 -NAME: C078 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 123.01 -RETENTIONINDEX: 1084.222756 -NUM PEAKS: 19 -75.010394066048 41579966.0 -76.0137882041242 2876047.0 -76.0181929768627 28340717.0 -77.0259504577085 2087987.0 -78.0338979909698 183026502.0 -78.5690293876576 1621521.0 -78.8681599478139 1487893.0 -79.0376938452989 30093264.0 -79.0416552579741 2825081311.0 -79.0447459388332 28320503.0 -79.0501993561375 4270687.0 -79.2157179170819 1455165.0 -79.5185598181509 1593839.0 -80.0386557190469 10075569.0 -80.0450063493877 149614748.0 -81.0483295726077 3268158.0 -89.9974943554148 1961794.0 -95.0365701495921 4214292.0 -96.0443688524812 20830699.0 - -NAME: C115 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 123.7 -RETENTIONINDEX: 1090.304487 -NUM PEAKS: 12 -77.9912808985361 1430046.0 -78.0150262817737 37531039.0 -84.0934034839136 3045143.0 -85.1012069274801 7651144.0 -86.1044999837715 502049.0 -127.023946499139 21672536.0 -155.015395274682 50181759.0 -173.025818014551 19321056.0 -225.059247121035 54449419.0 -240.031884101672 47027617.0 -278.105692656594 44448528.0 -332.077037506685 36734393.0 - -NAME: C072 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 126.02 -RETENTIONINDEX: 1105.809524 -NUM PEAKS: 20 -75.026123979198 434239353.0 -76.0294479264598 10769681.0 -79.0184721827801 4406598.0 -79.0228409649542 3040911.0 -86.0420715774215 69402087.0 -93.9412902191997 4117357.0 -95.0446916434486 4401744.0 -95.9392474302401 3764925.0 -120.033807681496 1445863.0 -122.943972830176 4871174.0 -131.088643222278 12343251.0 -134.108939486662 1310131.0 -137.026000929413 1710939.0 -168.950062688366 1235026.0 -176.091958662459 68901069.0 -177.09146256329 9695519.0 -184.040024671153 13159137.0 -206.084125728074 4028572.0 -249.138642058545 13543889.0 -251.137167813194 1490829.0 - NAME: C050 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -170,129 +725,6 @@ 236.106761692076 1814974.0 237.101952207865 2170725.0 -NAME: C108 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 133 -RETENTIONINDEX: 1139.047619 -NUM PEAKS: 13 -82.0651279466249 3029218.0 -113.08351503035 614760.0 -126.016067721406 10609707.0 -133.04991401653 141893081.0 -134.04951858227 17971140.0 -147.056868377796 21206065.0 -149.037629902079 14422352.0 -149.052457009292 10705377.0 -152.044918270083 12642811.0 -168.054968171521 10715171.0 -170.063279476891 8060421.0 -233.102467883107 8031714.0 -281.051187839947 312594254.0 - -NAME: C121 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 137.58 -RETENTIONINDEX: 1160.857143 -NUM PEAKS: 11 -210.03832563932 3135847.0 -211.036661192707 19351973.0 -241.047313215399 58383418.0 -242.046789257029 4801093.0 -243.044472591525 3891170.0 -247.09312086948 4680322.0 -261.126641042624 22060388.0 -262.126903719898 2993678.0 -263.106066547981 1418905.0 -263.123445779592 1944076.0 -276.149480627847 8603619.0 - -NAME: C085 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 138.21 -RETENTIONINDEX: 1163.857143 -NUM PEAKS: 17 -70.0732576802675 1866868.0 -71.0685001307025 775730.0 -77.0217593351874 110453105.0 -86.0964035980287 25020167.0 -87.0998210366185 1360851.0 -104.020528498842 2876213.0 -127.093787276321 1251575.0 -138.016072834277 1534401.0 -139.023876976588 1351724.0 -146.103962654719 356030.0 -146.10769256713 1220121.0 -147.101098023949 1333941.0 -160.116981065213 729196.0 -173.135670714361 13097045.0 -201.166727537571 2734589.0 -237.016405838271 1420089.0 -253.047704589205 220397.0 - -NAME: C122 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 141.32 -RETENTIONINDEX: 1178.666667 -NUM PEAKS: 11 -70.0651507870032 11994777.0 -100.112052454061 13199227.0 -101.115470918447 934200.0 -103.021024342804 46067387.0 -106.009892309711 576938.0 -128.027306778432 549454.0 -139.048542214846 11108862.0 -142.15893153248 9757075.0 -143.162288476885 966595.0 -187.042020650983 1622354.0 -187.151300395858 8516958.0 - -NAME: C114 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 142.37 -RETENTIONINDEX: 1183.666667 -NUM PEAKS: 12 -108.025463568945 1765757.0 -109.013376495464 1320805.0 -110.021270702374 116187025.0 -132.090342202551 6781345.0 -136.020556102254 17401527.0 -186.036829703106 3778307.0 -195.03708057696 5728173.0 -202.050315955325 4300577.0 -228.065362211163 432383910.0 -229.069512965719 19169105.0 -230.062850611025 9891006.0 -285.087673348597 29509735.0 - -NAME: C084 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 145.41 -RETENTIONINDEX: 1198.142857 -NUM PEAKS: 17 -83.0491425508747 2381144.0 -142.958318102193 2234605.0 -144.096375538092 20841206.0 -144.120290187182 5211793627.0 -144.126867248426 39173354.0 -145.12171345795 658385737.0 -146.117010125133 179337715.0 -146.122982424983 20983304.0 -146.126757928172 12077837.0 -147.120165047731 13132336.0 -173.062933910108 18237995.0 -218.138835770659 323839900.0 -219.122892618996 40363885.0 -219.139529203374 34601567.0 -220.125180045086 2944959.0 -220.135935885588 22145805.0 -228.123210103233 4218349.0 - NAME: C014 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -531,62 +963,6 @@ 316.09117729535 96776013.0 317.091528595518 10329818.0 -NAME: C113 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 159.66 -RETENTIONINDEX: 1272.1875 -NUM PEAKS: 12 -130.050292350084 42438893.0 -143.088711975578 54665407.0 -154.992214439051 2312559.0 -158.126306598033 40609323.0 -158.143470474817 52113508.0 -159.139363251086 130181687.0 -160.132742402712 13616152.0 -160.138684315506 28544716.0 -160.142489428873 21795583.0 -161.135963439908 16077090.0 -233.156723917601 27713524.0 -234.15166420748 23988016.0 - -NAME: C107 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 160.43 -RETENTIONINDEX: 1276.197917 -NUM PEAKS: 13 -73.0495629046099 31821979.0 -84.0808164435885 16975323.0 -101.065543802506 26056043.0 -130.104722855518 16154847.0 -141.127329272361 3236812.0 -158.135958596098 3210803859.0 -162.997506626915 1225047.0 -170.099553936232 53801265.0 -171.103006972256 2804548.0 -177.075862455679 13872338.0 -181.008413372885 2025245.0 -232.154901090901 170006321.0 -233.138787341634 31188565.0 - -NAME: C129 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 162.9 -RETENTIONINDEX: 1289.0625 -NUM PEAKS: 10 -142.097311518924 12522986.0 -142.104697388294 2814864148.0 -143.101299685112 11032075.0 -143.104284356294 128121072.0 -143.107948825571 204793961.0 -144.101443047392 71052088.0 -216.123436084195 182901537.0 -217.125485325482 21248746.0 -240.029775420271 3695895.0 -244.118357628305 18691646.0 - NAME: C037 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -629,28 +1005,6 @@ 277.126049507598 77562674.0 278.122767633947 41927737.0 -NAME: C092 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 171.32 -RETENTIONINDEX: 1331.919192 -NUM PEAKS: 15 -103.03911365735 771061.0 -124.09959074018 193541.0 -126.049043747126 4096586.0 -141.059915567497 19620218.0 -144.096063050317 12060092.0 -148.066495896766 181996507.0 -155.015931149366 7674453.0 -158.11202192104 38403073.0 -166.086272073102 4429405.0 -169.104296895199 9550796.0 -187.115438656847 10340768.0 -197.135417224772 385552.0 -216.14987887989 201390.0 -242.084161587561 3156471.0 -292.134042100481 33771571.0 - NAME: C021 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -760,307 +1114,6 @@ 401.984380095051 5308469.0 443.139940152175 432200.0 -NAME: C109 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 182.59 -RETENTIONINDEX: 1388.838384 -NUM PEAKS: 13 -91.0210592896161 3186071.0 -91.0308926128437 828692.0 -157.042815523964 652885.0 -181.079050651957 11261511.0 -184.16951845831 706455.0 -195.094798512952 6513457.0 -212.037060112129 23072042.0 -242.066085465199 320577.0 -254.115014641582 6934236.0 -255.053626966444 1009816.0 -261.108792784792 6485998.0 -277.091919009037 7671762.0 -373.090211119239 3867577.0 - -NAME: C079 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 187.28 -RETENTIONINDEX: 1412.916667 -NUM PEAKS: 19 -72.0444096792505 495685.0 -82.0413366474573 927163.0 -96.0325790086853 4086928.0 -109.063839221048 660841.0 -113.078045394381 4881792.0 -114.066282604429 6649947.0 -116.016382711602 342913.0 -127.075017028619 5205545.0 -158.081260149311 49026636.0 -171.119910749544 23889810.0 -185.099276423105 3908644.0 -226.058560861294 7414123.0 -226.149715066788 7427639.0 -227.103268739546 7222558.0 -234.097490563006 11943673.0 -242.126702599274 3787703.0 -247.062398333072 4793712.0 -256.208872640311 1544873.0 -262.092711001871 2142612.0 - -NAME: C116 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 193.97 -RETENTIONINDEX: 1447.760417 -NUM PEAKS: 12 -71.0684956641474 2814536.0 -92.0256664113358 5054330.0 -98.0600935990143 7885202.0 -141.096737364068 19292429.0 -142.096508376031 5479590.0 -169.091782431502 4293516.0 -243.134126781181 24495914.0 -254.069510657139 6437345.0 -258.158044627866 2676876.0 -262.075392249003 1098363.0 -350.144811639914 6984227.0 -351.147342288197 1435112.0 - -NAME: C123 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 195.79 -RETENTIONINDEX: 1457.239583 -NUM PEAKS: 11 -326.965460704079 981202548.0 -327.965399182548 227494183.0 -328.962357518322 179959115.0 -345.975770092518 51651785.0 -382.974038891602 99511187.0 -399.00501819882 198252048.0 -400.00553554177 58792094.0 -416.036541983517 121783910.0 -503.107808676698 108443985.0 -504.107911109989 44649761.0 -505.105001235918 33970980.0 - -NAME: C135 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 196.35 -RETENTIONINDEX: 1460.15625 -NUM PEAKS: 10 -71.0729911892847 3516033.0 -110.096437821431 1408800.0 -113.107370559878 321446.0 -141.10212471319 289200.0 -153.078398991036 364289.0 -166.086276338808 2738338.0 -255.086449502676 11886908.0 -320.116138181218 12175594.0 -321.115969304435 2230188.0 -322.112756599316 1174429.0 - -NAME: C134 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 198.97 -RETENTIONINDEX: 1473.802083 -NUM PEAKS: 10 -97.0760817741759 5103600.0 -128.070546450242 2226147.0 -131.015985831035 2314928.0 -136.057695821624 2593658.0 -171.047126292524 3614137.0 -189.112580596878 15749797.0 -191.109885360574 11802710.0 -293.121950302718 9281141.0 -319.085531070223 2093158.0 -335.115837502972 1384885.0 - -NAME: C070 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 203.45 -RETENTIONINDEX: 1497.135417 -NUM PEAKS: 21 -71.9900326310932 6882877.0 -101.053667432486 6051292.0 -102.06061903059 1818101.0 -112.021318692472 2517880.0 -113.052896415811 75701991.0 -128.052574268696 502600743.0 -129.054286261263 44406612.0 -131.063300115294 45946331.0 -142.01388407658 2322667.0 -144.047505823991 8278434.0 -153.047874024225 7510767.0 -185.073926438887 15939045.0 -199.089629716688 6261237.0 -201.087937064203 54945486.0 -205.107649731722 67815083.0 -228.098242716664 44838149.0 -243.098163229307 575756517.0 -244.098153884446 53805751.0 -251.157655456707 9494848.0 -256.092914534743 60637508.0 -284.137069774512 9201126.0 - -NAME: C056 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 205.48 -RETENTIONINDEX: 1507.956989 -NUM PEAKS: 24 -70.0287715050893 30341458.0 -85.0341997227367 4780405.0 -119.015813274591 7049309.0 -163.096946232205 225064880.0 -164.096219979202 46176025.0 -174.076317638024 73403292.0 -176.073161599084 6860159.0 -176.092137848142 83184591.0 -188.128328885163 558016691.0 -189.127936313374 53688812.0 -189.132083631778 44021388.0 -190.10765138533 29593136.0 -190.125178313866 39558923.0 -191.05522813377 15113844.0 -218.102439661594 899460869.0 -232.048693010749 2051571.0 -232.118057323857 4868334161.0 -233.117365463814 424200811.0 -234.114389680817 361898004.0 -235.119671324032 25337899.0 -244.081887142168 41965938.0 -262.147289626782 70616606.0 -306.136800140734 135096829.0 -349.155695570993 33453724.0 - -NAME: C062 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 206.31 -RETENTIONINDEX: 1512.419355 -NUM PEAKS: 23 -86.0056909465919 8452040.0 -93.5419202753569 5081560.0 -102.5470933347 5979045.0 -107.539313230004 7150696.0 -114.051798614582 14388225.0 -121.536532340708 6276410.0 -126.036942603407 8233105.0 -145.091551391841 13002000.0 -154.774682962936 7956466.0 -155.602271899135 7638282.0 -156.069741806244 16611073.0 -156.075333724454 34373373.0 -156.083876756477 5636111315.0 -156.567479042802 6877053.0 -157.082808339765 200826888.0 -165.09351209803 121463218.0 -170.044887924478 7099501.0 -204.051108337162 48718177.0 -228.123249994902 46849947.0 -259.100109927049 74761330.0 -260.102161911685 6144509.0 -276.107480453496 12305122.0 -308.134719170038 25382855.0 - -NAME: C082 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 209.68 -RETENTIONINDEX: 1530.537634 -NUM PEAKS: 18 -73.0319927340279 8198388.0 -83.0059991909515 2023427.0 -83.0603684872732 20013745.0 -102.049430020269 35122484.0 -108.080782369707 3275505.0 -130.044566659181 9369153.0 -141.052237889715 11350141.0 -141.056885220233 17761527.0 -174.09449672992 37198495.0 -175.097783361047 8080387.0 -182.050516431117 1410592.0 -185.050291063008 25790902.0 -221.09907019168 18278791.0 -224.084560712156 2698139.0 -257.13745816984 7431306.0 -277.110050136138 4237505.0 -319.121189747262 55334567.0 -324.986273501567 70758767.0 - -NAME: C061 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 213.09 -RETENTIONINDEX: 1548.870968 -NUM PEAKS: 23 -78.5367372017303 1797149.0 -82.2924732499891 4111902.0 -90.0369934314469 57987294.0 -97.0468961053805 8793424.0 -99.0373483938449 9408244.0 -115.081255022638 275891309.0 -115.086340397477 5885453.0 -116.070147639043 33402202.0 -121.084198905135 1929733.0 -140.052671074775 138921642.0 -141.029742924324 3647687.0 -143.075945775749 107485870.0 -144.075613145092 4455277.0 -145.072880365499 5176239.0 -187.108032314108 20627789.0 -216.11100114062 14633876.0 -226.081946372855 4136890.0 -241.105955795097 7094422.0 -252.110705093608 630092.0 -313.1458465095 1747775.0 -314.152410985193 165757093.0 -329.177021039798 305909725.0 -331.174301916418 25239957.0 - -NAME: C133 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 215.23 -RETENTIONINDEX: 1560.376344 -NUM PEAKS: 10 -91.021060886597 5448854.0 -156.047426344874 8766455.0 -157.104145909864 8068462.0 -196.078846420363 12804619.0 -212.07282327289 15728539.0 -239.066716294054 18039112.0 -246.084453118727 6272562.0 -261.144864576393 19234814.0 -313.074094293766 2545854.0 -371.16349876901 7174347.0 - -NAME: C087 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 216.37 -RETENTIONINDEX: 1566.505376 -NUM PEAKS: 16 -81.0699122799464 7193809.0 -112.039302366491 1146478.0 -115.049815033535 1405137.0 -118.066005779452 12820052.0 -141.047770181165 6389666.0 -162.094329219969 28676112.0 -185.110256993159 6485633.0 -198.058176229048 8901018.0 -215.102937476032 27277105.0 -228.074873817903 7042358.0 -235.162429342164 423207.0 -237.141930348336 11587469.0 -247.117847991445 9017143.0 -254.113904058049 13409875.0 -265.173124190829 863821.0 -300.136609336093 35744306.0 - NAME: C025 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -1107,189 +1160,6 @@ 342.149108121168 8368804.0 343.149777233033 14251513.0 -NAME: C096 -IONMODE: Negative -SPECTRUMTYPE: Centroid 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-RETENTIONINDEX: 1618.815789 -NUM PEAKS: 20 -92.0621124439044 10083533.0 -94.041338414013 192196101.0 -120.080733019764 8732378.0 -121.046156939614 7792000.0 -138.939679661215 30844031.0 -149.077999541009 22086155.0 -163.096956649724 70327395.0 -179.052255306392 3718901.0 -188.092139619269 147095698.0 -191.112132679554 20287841.0 -192.108269037745 12601755.0 -213.123564793047 28257643.0 -216.087377236004 269085629.0 -218.090159449034 61892522.0 -220.100648535991 65148322.0 -251.091630360367 5777363.0 -278.10189248891 24583124.0 -303.172997368838 54371508.0 -304.174150128002 15500826.0 -313.17649026124 11010053.0 - -NAME: C052 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 227.17 -RETENTIONINDEX: 1620.04386 -NUM PEAKS: 25 -89.0385785189927 5289960.0 -91.0542471805262 67458422.0 -93.0155621223373 4098805.0 -105.015584966658 3012624.0 -110.908351406181 4593624.0 -135.062511368625 7294017.0 -177.07315702685 43212792.0 -178.068584575157 5376535.0 -178.076422680562 4302858.0 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10948363.0 -NAME: C060 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 241.88 -RETENTIONINDEX: 1684.561404 -NUM PEAKS: 23 -85.05222588766 7966650.0 -128.076378260131 2061948.0 -189.087452773401 754232978.0 -197.097703441197 2371913.0 -230.078679122507 8088247.0 -237.016058554141 10264352.0 -253.048021169782 7105185.0 -254.047839604727 1185523.0 -255.044617691864 8575686.0 -266.180878918385 1274800.0 -269.079292685435 21714435.0 -272.076709672255 1934902.0 -285.156476345942 3743706.0 -295.058322185509 948531.0 -295.103218012876 7993300.0 -311.089639571611 8934435.0 -312.091352265621 2372037.0 -343.097064706125 631810.0 -382.974072779383 9498266.0 -399.004945989705 2332675.0 -399.123836885659 1445946.0 -417.212009570941 1577094.0 -418.21324904623 440038.0 - -NAME: C131 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 244.17 -RETENTIONINDEX: 1694.605263 -NUM PEAKS: 10 -84.0769703759275 1279290.0 -84.0808081884444 132577865.0 -145.031573135631 4631612.0 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-227.139540084923 231163365.0 -229.137992815184 8282330.0 -234.057936255385 412959.0 -244.062456657991 8618236.0 -308.124586118414 9285842.0 -317.188996733411 36082148.0 -318.089992574514 4879221.0 -318.190275518303 12356953.0 -410.135497302167 1156699.0 -425.159754117858 2103613.0 - -NAME: C090 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 252.45 -RETENTIONINDEX: 1730.128205 -NUM PEAKS: 15 -78.0150283718037 11094241.0 -82.0413600726015 3472205.0 -83.0729497777523 5495064.0 -95.0313039040079 11753136.0 -96.0389820742677 2623890.0 -112.070242473693 5698542.0 -117.072956558563 28044543.0 -154.044421378019 3547510.0 -195.010773113233 12378140.0 -199.060397208906 8760277.0 -201.039667908511 9705769.0 -253.082060981434 14041241.0 -254.090457480476 61475546.0 -269.04087990068 6486141.0 -286.080061254042 2048356.0 - -NAME: C091 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 252.94 -RETENTIONINDEX: 1732.222222 -NUM PEAKS: 15 -71.2636758338441 898184.0 -81.0155661431584 1832694.0 -93.7758955290158 484708.0 -95.0128057396915 14706472.0 -109.999867429631 990675.0 -168.023590336606 1646726.0 -170.034668364953 822390.0 -182.03921140829 1101294.0 -212.045703007572 17874219.0 -228.099516911932 9450707.0 -245.029398730581 580122.0 -286.063163225558 19610744.0 -376.112012067939 36159802.0 -377.106943870878 34336936.0 -378.108948843125 6846802.0 - NAME: C007 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -1610,263 +1345,6 @@ 447.142729535056 21358582.0 448.145457454299 5816090.0 -NAME: C074 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 259.17 -RETENTIONINDEX: 1758.846154 -NUM PEAKS: 20 -126.016080002086 4941917.0 -132.075657169181 8969723.0 -139.068614200867 114965772.0 -140.070739211412 18704516.0 -145.091295619301 18230547.0 -152.068006005621 26032026.0 -157.079298013789 22097833.0 -167.063446035077 7637909.0 -191.000754021402 30068102.0 -192.980190014293 39898049.0 -207.032162869352 138353933.0 -211.107609948742 17306549.0 -213.087465978544 12814464.0 -229.118682134766 92452868.0 -245.149855924245 73216391.0 -247.147596335992 25215552.0 -274.147526914299 12582873.0 -291.098090536527 4165271.0 -315.119061879474 14036802.0 -347.162432204271 48228925.0 - -NAME: C104 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 264.31 -RETENTIONINDEX: 1780.811966 -NUM PEAKS: 14 -75.274260337116 699148.0 -75.27558682315 5135097.0 -99.0315328814508 1410372.0 -122.034410844584 455432.0 -160.042418272986 17477008.0 -274.110914832273 2457484.0 -295.081498204371 2000098.0 -301.103332562336 46324742.0 -302.105678901839 9590366.0 -303.10023720627 7032879.0 -304.102696498011 2280656.0 -324.192115011795 2775056.0 -359.128528945856 2952806.0 -374.15040425928 3490915.0 - -NAME: C102 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 267.02 -RETENTIONINDEX: 1792.393162 -NUM PEAKS: 14 -109.298604392835 1034634.0 -166.043193321143 11953324.0 -199.035036188672 4700564.0 -222.052027007846 2726301.0 -229.107536969293 150436733.0 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-333.100808283225 57324043.0 -334.101214968996 15734107.0 -345.136450879654 36564648.0 -347.116266654718 1786077575.0 -348.117170455813 502372522.0 -349.111470583401 192929894.0 -350.114867228446 38403869.0 -363.147239489188 501421400.0 -364.14867021705 132299410.0 -365.143392649651 42979349.0 -373.13035299357 19528621.0 -375.111094687722 568049382.0 -376.111995370639 271597888.0 -377.106990479324 108165315.0 -378.108779821015 22975281.0 -420.247671297531 27440183.0 -421.171688653814 10506179.0 -437.166396736386 13112392.0 -465.161043379028 95478801.0 -466.161597834963 34006381.0 -467.158862655379 15850483.0 - NAME: C042 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -1905,127 +1383,6 @@ 287.113120857513 14834782.0 373.20242050704 7382425.0 -NAME: C010 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 271.76 -RETENTIONINDEX: 1815.416667 -NUM PEAKS: 75 -74.0648599976579 2331310.0 -74.0982071329357 3142939.0 -76.0323849976885 41159396.0 -76.0656850092731 960931.0 -77.0318554097471 3598305.0 -77.0356123879505 802203.0 -78.0292364748547 1630024.0 -78.0968370928729 805407.0 -78.126403291789 3508136.0 -88.0656518070162 3106235.0 -89.1201327533686 992913.0 -90.0931616108975 1791039.0 -90.1264570206002 4857057.0 -92.1071978257648 1045033.0 -94.1545338523452 1447377.0 -102.12638819522 975325.0 -104.093832270658 1123315.0 -106.121149318186 1509883.0 -106.154615341325 4796750.0 -107.129167494293 13689262.0 -108.055341626043 819902.0 -108.135284721264 2737937.0 -110.182750747843 1218393.0 -118.154533734757 2252994.0 -120.048795134363 3118905.0 -120.05545372843 56476390.0 -121.054939976441 2509121.0 -121.058853766603 2346478.0 -121.143231934286 1530140.0 -122.05225135748 2219120.0 -122.149384569157 5315545.0 -122.182667284706 1784125.0 -132.054968772294 50763489.0 -134.182677176262 1063888.0 -136.084083848357 13966342.0 -137.059767795561 3523393.0 -137.086878523654 1417796.0 -138.065827841144 3737295.0 -138.177598969977 8467784.0 -148.083736037499 5722935.0 -149.092952214733 5539138.0 -164.111658794654 4781676.0 -165.121264645112 1118782.0 -180.139897761474 1839367.0 -186.261753445419 1688923.0 -195.161718039649 597703.0 -196.16779925966 5153378.0 -212.196331609314 1044901.0 -213.205413147112 4823461.0 -214.178492134033 872909.0 -226.089494356547 3428859.0 -229.234200053831 1071342.0 -244.252742066233 899323.0 -259.274769771321 597513.0 -260.281072617886 2767658.0 -261.290643863973 1208492.0 -268.404490305895 1198600.0 -276.312141526377 951628.0 -277.318313142441 3816700.0 -293.346593882399 726925.0 -309.375250457867 899895.0 -310.381078919844 4659988.0 -311.387345297053 24286684.0 -312.394070075839 77119451.0 -313.396963036504 15398452.0 -314.390552944335 3065575.0 -314.399778898154 1276942.0 -326.410558591205 1457581.0 -327.385217336887 700689.0 -327.416815902898 1481974.0 -328.391885626277 2521764.0 -329.397982197985 13276722.0 -330.403963356557 41962736.0 -331.407288294656 8294118.0 -332.4002214553 1539765.0 - -NAME: C127 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 276.83 -RETENTIONINDEX: 1841.822917 -NUM PEAKS: 11 -85.0841458215141 22919271.0 -133.049920596871 153277853.0 -171.107296239557 3514985.0 -172.115090783093 16577801.0 -225.105416537797 36045918.0 -232.154958300903 47783666.0 -233.156815759114 49693338.0 -239.157190418806 13613585.0 -267.1520954935 22024016.0 -295.103200060337 2744427.0 -349.190930744946 6200711.0 - -NAME: C101 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 279.31 -RETENTIONINDEX: 1854.739583 -NUM PEAKS: 14 -74.0463688794247 258008001.0 -74.0501380873391 161361179.0 -75.0436558637419 194224204.0 -124.07574572662 2544036.0 -134.071360433648 11655329.0 -168.04748084841 16443824.0 -172.078546506428 82708218.0 -205.098730760524 29480906.0 -220.108760701961 26036896.0 -228.123205384359 30393677.0 -276.148343131382 11768839.0 -282.175609100282 14338097.0 -286.12907474557 34428521.0 -297.108251237699 13832829.0 - NAME: C004 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -2166,83 +1523,6 @@ 554.264791787775 8367305.0 555.265568698089 6612134.0 -NAME: C110 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 283.88 -RETENTIONINDEX: 1878.541667 -NUM PEAKS: 13 -79.9256163305807 35659407.0 -81.9236198700107 42653638.0 -106.072667217309 19289409.0 -150.114982016025 2997998.0 -157.067787655887 148497423.0 -159.065301084116 15291412.0 -184.10246728824 14490245.0 -201.112581963398 26972484.0 -209.110311112446 20026562.0 -234.097803958994 31982659.0 -269.126286241834 14054741.0 -374.163371795822 16425034.0 -523.244458527217 12922485.0 - -NAME: C086 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 287.21 -RETENTIONINDEX: 1895.885417 -NUM PEAKS: 17 -83.0491443126251 13401535.0 -130.067971115871 28748349.0 -155.063559089007 14423687.0 -158.07126507671 13741191.0 -160.078885565698 49241857.0 -177.075026176198 12630958.0 -177.112494737753 19627341.0 -182.110840378961 89305743.0 -183.114206332572 8531414.0 -195.107466181229 1494005.0 -197.086464271805 14076623.0 -206.109021043045 40736644.0 -209.074227807948 43910745.0 -220.053396995043 756198.0 -248.15066362012 41422504.0 -287.136540957075 45812665.0 -359.17579757575 40316400.0 - -NAME: C051 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 290.47 -RETENTIONINDEX: 1912.864583 -NUM PEAKS: 26 -84.0390302139215 34495281.0 -84.0808088814813 38539264.0 -113.065465107067 13871036.0 -127.07556406171 17975528.0 -150.073384723545 37346847.0 -157.091993872177 37419491.0 -158.116963019958 183329618.0 -159.120428129784 90154928.0 -164.061409973125 28651788.0 -181.079102571762 11060338.0 -203.079400434636 17299753.0 -203.108021998189 29043651.0 -205.107661990272 211676604.0 -217.107403514199 972614564.0 -222.094440447216 7807929.0 -229.082343478791 13879919.0 -245.115444444803 22254526.0 -260.149298779768 127120753.0 -273.181141144222 778604.0 -281.137625077912 14511633.0 -327.173734281077 33038676.0 -387.182015624062 9324072.0 -419.23933518559 17055063.0 -434.262398831126 186648318.0 -435.264755401562 61792189.0 -436.259678230093 32932185.0 - NAME: C002 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -2488,80 +1768,6 @@ 382.167954545109 54003502.0 383.170213072623 13715188.0 -NAME: C057 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 297.46 -RETENTIONINDEX: 1949.270833 -NUM PEAKS: 24 -70.065140588591 69660390.0 -71.0685090692803 7579324.0 -71.0729882659317 42133327.0 -72.0763513778915 4300577.0 -72.080776408481 79077912.0 -73.0841715277688 4036839.0 -83.2824701166458 4752496.0 -86.0964172048694 22823201.0 -112.026718636136 3402144.0 -122.083798734131 9823139.0 -137.941259261835 5678267.0 -139.939212596135 7093987.0 -146.099581186979 11963670.0 -154.992219893237 12193601.0 -195.023629403104 5000505.0 -209.14683892237 5782055.0 -211.055073892493 10180673.0 -224.086250536679 25057646.0 -250.100449938395 12936223.0 -269.078956353596 14226016.0 -285.157711397125 17529741.0 -311.139865703441 7125675.0 -368.194431614721 5287483.0 -403.153016350274 9316010.0 - -NAME: C105 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 301.53 -RETENTIONINDEX: 1970.46875 -NUM PEAKS: 14 -93.2929770806677 8231767.0 -97.0760985963802 12949528.0 -99.0373577113971 188443426.0 -125.047109936728 4861422.0 -125.071000832572 10345514.0 -158.135930546698 56097443.0 -158.143352148289 2214477.0 -160.138673134033 861169.0 -165.138595827621 1253205.0 -195.040409361997 1760217.0 -200.073746662629 17723198.0 -305.077240353515 3564492.0 -321.108243566898 5687452.0 -358.204650727784 2603646.0 - -NAME: C095 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 304.99 -RETENTIONINDEX: 1988.489583 -NUM PEAKS: 15 -70.2768572196141 724390.0 -71.0855622890958 8324691.0 -99.0804759407409 5004735.0 -122.070944775828 5861337.0 -187.062693301317 22179077.0 -226.113123269907 16424121.0 -233.073874760072 6933083.0 -251.066562683323 6779290.0 -267.098126299649 41767825.0 -293.192919830966 5088284.0 -297.145129853966 36591139.0 -350.184207657302 2705428.0 -389.21040767739 3363788.0 -413.197621511807 7653774.0 -414.200120714475 2423762.0 - NAME: C033 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -2606,69 +1812,6 @@ 412.144697958491 466093.0 480.136478938358 1216442.0 -NAME: C137 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 311.16 -RETENTIONINDEX: 2022 -NUM PEAKS: 10 -97.0523060413644 5274140.0 -152.081817899684 5093511.0 -231.05015580275 1952393.0 -300.168189469206 3392021.0 -393.139989199004 13276616.0 -394.140768692465 5648195.0 -395.136574543683 4101790.0 -408.162873967206 4943485.0 -449.16686347877 9719334.0 -450.1675539824 4920359.0 - -NAME: C138 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 314.44 -RETENTIONINDEX: 2040.222222 -NUM PEAKS: 10 -112.087455345874 931066.0 -199.126206505582 11612735.0 -238.173528792889 4411816.0 -269.193077691514 984294.0 -285.224636538024 5330642.0 -313.255337428782 10149376.0 -314.259300664549 1992445.0 -331.266299611949 7277851.0 -332.269060065364 1371921.0 -341.207198704854 7011991.0 - -NAME: C066 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 315.97 -RETENTIONINDEX: 2048.722222 -NUM PEAKS: 22 -99.0315316962332 12865930.0 -100.036937604265 8631754.0 -100.075743226903 6768603.0 -111.080433106783 6080081.0 -172.11509290563 24400194.0 -172.126208294695 23549921.0 -173.11807984615 22927307.0 -188.115048212186 26712025.0 -216.134585437596 6692436.0 -224.12145470542 8812625.0 -227.102932336218 11076559.0 -229.118606872887 11393756.0 -244.165892119186 17851705.0 -262.083636752485 4799137.0 -267.134425329767 14779333.0 -278.114188829313 17941186.0 -289.176345314332 8331969.0 -326.15276911208 13048543.0 -333.262327728991 2404960.0 -361.215894508414 13163596.0 -384.188292781607 6800054.0 -478.252938848116 6150369.0 - NAME: C003 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -2851,73 +1994,6 @@ 313.139639980503 6608351.0 375.195189950703 13408933.0 -NAME: C011 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 322.28 -RETENTIONINDEX: 2083.777778 -NUM PEAKS: 60 -76.283885200383 48758943.0 -76.5338715278987 7330057.0 -81.033530773467 24285748.0 -103.057424266746 75855115.0 -111.026113437095 11609338.0 -125.041734730414 4160199.0 -143.052306505082 69840390.0 -144.053895325187 9336526.0 -153.072839624251 4520937.0 -177.076273317809 24683428.0 -181.067313356117 5000321.0 -189.076124128862 137616624.0 -191.091545005862 1271941341.0 -192.093082227574 162051910.0 -193.088516871839 79021596.0 -203.05526208632 7596834.0 -203.091758399588 16094434.0 -204.099524919261 479242795.0 -205.053116336146 17657713.0 -205.070877855025 12997271.0 -205.098648436094 35529589.0 -206.096652118325 38137097.0 -207.068717751505 5872517.0 -215.091963730439 57346579.0 -217.071268460144 101151529.0 -217.107439740029 3008061011.0 -217.120599219026 18976724.0 -218.071421909215 7584138.0 -218.111157422962 135615929.0 -219.067855798403 8668305.0 -221.084188869749 459386964.0 -222.082806852273 62375377.0 -223.081082300298 43091167.0 -228.099433659776 13084548.0 -239.055166037926 12858835.0 -239.094698448033 55801273.0 -241.091558016218 4820209.0 -255.086475307821 14656926.0 -265.110639707297 430889044.0 -266.110398522331 62537248.0 -267.107664435978 35879260.0 -291.126272427249 232033331.0 -293.122582892229 21633679.0 -303.125958014117 19190277.0 -304.134521280581 20404876.0 -305.141591931944 3473641239.0 -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: C043 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -3012,78 +2088,6 @@ 479.242460163612 13437070.0 568.243094623967 1152688.0 -NAME: C128 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 335.48 -RETENTIONINDEX: 2163.45679 -NUM PEAKS: 11 -168.10771511057 6496433.0 -179.099973270114 8278283.0 -229.167859589837 10526266.0 -262.165339160395 1570498.0 -280.129740627285 26305287.0 -325.139799390333 14449217.0 -345.202674259083 4725463.0 -365.108800101615 4886272.0 -368.231052349948 1022917.0 -408.151160343815 2970922.0 -535.325063070555 1044375.0 - -NAME: C058 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 337.17 -RETENTIONINDEX: 2173.888889 -NUM PEAKS: 24 -151.068708939346 6326311.0 -153.084160420566 38995370.0 -166.092091496276 4747014.0 -180.106307440027 5615264.0 -229.118706822763 16495827.0 -242.13894951891 8778723.0 -255.098033765529 14728529.0 -269.149968297132 9179999.0 -294.120309828748 11842528.0 -350.134907339258 5788130.0 -370.215576228697 1013005.0 -393.159839533096 11517444.0 -402.183547226062 16054312.0 -408.177100815743 8116858.0 -409.190112906445 20290463.0 -428.239370226939 3789585.0 -433.178838799113 7126546.0 -458.250083037298 13813998.0 -459.251596150511 7135298.0 -460.247482293901 5329131.0 -474.275259072538 7332554.0 -475.272308884899 4386161.0 -491.260723228397 15793553.0 -503.189317005826 1775627.0 - -NAME: C088 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 341.62 -RETENTIONINDEX: 2201.222222 -NUM PEAKS: 16 -139.026374001664 418315.0 -229.028993244417 1581728.0 -308.0661764471 1347319.0 -311.124091047552 8045403.0 -367.097586611735 892466.0 -381.113256909686 832454.0 -391.061442625076 352738.0 -394.121510882539 7414432.0 -398.116541827689 1612937.0 -407.091860285456 1403451.0 -422.11623890417 813302.0 -469.147286445836 845861.0 -497.142377565761 760055.0 -577.281853552635 1271702.0 -587.194299857559 475452.0 -588.196225913346 557356.0 - NAME: C031 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -3128,85 +2132,6 @@ 408.094303631496 1224219.0 415.227090004689 8222201.0 -NAME: C100 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 345.5 -RETENTIONINDEX: 2222.777778 -NUM PEAKS: 14 -97.0648842103271 6553133.0 -151.123001641522 1888355.0 -152.107022835787 13320513.0 -218.138923152415 143825074.0 -223.035256197299 3603345.0 -239.084770372489 8464870.0 -241.172917841373 2079445.0 -242.156980444567 9127389.0 -243.160566761435 2019149.0 -269.168258128339 8781373.0 -271.155371915675 20686894.0 -329.134270021151 11444351.0 -359.217812274255 4401651.0 -421.193522248259 11937431.0 - -NAME: C053 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 347.17 -RETENTIONINDEX: 2232.055556 -NUM PEAKS: 25 -78.7740869050871 8055691.0 -111.080476368988 5488486.0 -190.125220022566 24667012.0 -211.000521317283 26376725.0 -254.973126461213 9040145.0 -276.181100160821 3158616.0 -297.224735916217 2755542.0 -312.084531206027 1423350.0 -312.2713039186 592013.0 -313.086837264385 17708845.0 -316.102625353557 19904204.0 -341.286657906166 4779746.0 -342.290119654517 1701755.0 -354.09487578684 1261620.0 -355.095806451485 961943.0 -359.298056597227 3820794.0 -360.300313452465 1128586.0 -373.108218672414 2006290.0 -387.14196934508 25541159.0 -388.263241644667 4966565.0 -390.140585103392 8817823.0 -415.154940141313 3558856.0 -463.176770947225 14251031.0 -487.181910321167 3379363.0 -560.229783067744 1188705.0 - -NAME: C081 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 349.36 -RETENTIONINDEX: 2244.222222 -NUM PEAKS: 19 -160.097248474815 37944961.0 -171.139155490584 2825640.0 -177.065693459474 4185588.0 -183.143591272214 2488306.0 -189.053279950108 2951947.0 -194.039669362714 575787.0 -208.066274604781 7165576.0 -210.028966396048 15955907.0 -214.144296158427 23882854.0 -224.097440461586 20099825.0 -286.085578305541 2517939.0 -303.210010165036 17594196.0 -315.102702049513 52027878.0 -356.093441209454 606292.0 -373.090226708028 16121827.0 -373.125226393284 12553837.0 -382.108676128006 666416.0 -428.168016595725 3210390.0 -490.331197932816 1988457.0 - NAME: C023 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -3257,97 +2182,6 @@ 604.221538169222 1054387.0 605.223365106083 750123.0 -NAME: C099 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 352.59 -RETENTIONINDEX: 2262.166667 -NUM PEAKS: 14 -70.065147745459 17506737.0 -98.0600973826433 18655906.0 -121.076003615197 11472392.0 -127.08122939655 19031659.0 -128.080789049602 1545113.0 -135.055372801214 9335801.0 -154.068219859094 15011407.0 -183.070703638794 16196165.0 -207.094832754429 17043135.0 -286.165502497372 13386170.0 -295.10317869293 40857729.0 -308.124557141883 18264119.0 -546.243170847813 2377092.0 -547.245146267633 1705141.0 - -NAME: C049 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 354.08 -RETENTIONINDEX: 2270.444444 -NUM PEAKS: 27 -79.0333583763723 933879.0 -138.078754758579 10054939.0 -167.075990926035 3811167.0 -169.091787625886 1889672.0 -198.058222074911 8072127.0 -198.09426359244 28423717.0 -199.097823737752 3930811.0 -212.11010578049 8380712.0 -222.11818769099 6822698.0 -226.08952822196 10579257.0 -228.069035975462 4585986.0 -237.068885736725 12061676.0 -253.100444224127 11901575.0 -260.073776876825 6398577.0 -274.128814504016 32798858.0 -288.144485209847 15891146.0 -291.103927890412 5967014.0 -302.160701389649 7593181.0 -316.138742759983 59150358.0 -317.142650649515 10686027.0 -322.140243156254 17689217.0 -322.171823918487 582053.0 -330.155031394893 30005124.0 -365.15800981015 18419308.0 -401.154440046834 4281495.0 -405.205067808521 15058221.0 -521.235678890491 3962549.0 - -NAME: C044 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 357.7 -RETENTIONINDEX: 2290.555556 -NUM PEAKS: 29 -139.044853486343 11006538.0 -155.07608838016 34414806.0 -162.127573030538 768810.0 -170.050697004869 6553210.0 -196.078852767748 5421755.0 -220.053575074847 4660152.0 -251.084810185094 12666571.0 -266.157467848759 4672939.0 -275.132474839638 25154951.0 -281.075957587188 4276357.0 -282.090322153702 4565357.0 -306.162806962255 4175630.0 -321.127961473115 6788838.0 -350.225640874442 2612741.0 -351.22873249849 4625144.0 -355.114001766988 6930780.0 -367.113610644371 3093304.0 -378.220980356403 2030506.0 -379.223102635378 445243.0 -396.213194672075 1863375.0 -411.200729887719 13486367.0 -412.204022416186 3081525.0 -424.208336285112 16179111.0 -425.211373182034 4768860.0 -438.223912383726 12537361.0 -453.243565502489 1186187.0 -467.262962248089 3803365.0 -468.265027111697 1116445.0 -470.250283831051 10438295.0 - NAME: C017 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -3407,329 +2241,6 @@ 565.232671046918 455344.0 566.230541338632 549961.0 -NAME: C064 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 375.89 -RETENTIONINDEX: 2391.611111 -NUM PEAKS: 23 -110.047470637892 6642041.0 -125.071035021628 16412359.0 -126.042376643666 3220270.0 -127.050111652578 746803.0 -153.066274935992 14420478.0 -167.044817615206 3176988.0 -185.055118146592 2935718.0 -198.081745517786 7677380.0 -199.089585363372 39091219.0 -205.060889654444 5541461.0 -227.085322918536 16631439.0 -253.100339408766 6678314.0 -279.079307498393 8937829.0 -281.095869479174 7222001.0 -294.090577567429 1755530.0 -313.139310733363 22974826.0 -329.134217166591 12952648.0 -459.18035104006 33219654.0 -460.182138848675 17781509.0 -497.260884422652 6067007.0 -498.262564521523 1313133.0 -499.260123008644 3692578.0 -505.299757891437 5825602.0 - -NAME: C098 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 378.8 -RETENTIONINDEX: 2408.641975 -NUM PEAKS: 14 -100.039301362165 6787840.0 -114.091394521632 391776.0 -153.10226517404 9828669.0 -217.107416723633 692995967.0 -240.091570998379 13789282.0 -257.099686736348 62987142.0 -284.179204089515 3200059.0 -295.103222670946 49781248.0 -338.287241374565 597080.0 -343.204811133265 3797745.0 -353.225479189584 11657300.0 -367.302078655288 410538.0 -625.310229677992 23043046.0 -626.306379972348 26032505.0 - -NAME: C008 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 383.25 -RETENTIONINDEX: 2436.111111 -NUM PEAKS: 102 -78.7781680742475 2556976.0 -82.0287864194648 8611959.0 -85.0104542195255 4745054.0 -92.0495708428228 5241931.0 -95.0491933558967 2316015.0 -96.0078464060989 4720367.0 -99.0260585452107 42333146.0 -100.025652771381 2210104.0 -100.029460129111 1981052.0 -101.005418898448 6144105.0 -101.02272083003 3343084.0 -106.894747495922 3789804.0 -108.892716700199 4700928.0 -108.910416566696 4697413.0 -110.908317235236 3641673.0 -111.026121150586 7898189.0 -113.034483087363 1496932.0 -116.02876233702 10183471.0 -119.015881013881 1977959.0 -120.04434550515 4465533.0 -125.034561908395 2616569.0 -125.041780188163 5642602.0 -126.036944910833 5772477.0 -128.076372883456 5931740.0 -136.941645253989 15500747.0 -138.000329453771 4425123.0 -138.939672935419 14601520.0 -140.065140977456 18496952.0 -142.044407303719 9098154.0 -144.053483905356 7606120.0 -145.067857890803 7879741.0 -148.039287263976 7328850.0 -153.036553916572 14858551.0 -153.047854996355 18125030.0 -156.059954180827 5934059.0 -159.065697727649 7272776.0 -167.06348032557 99885797.0 -168.047501694808 12449580.0 -168.068381413815 19985484.0 -169.042872715042 111801595.0 -170.045964437299 9501453.0 -170.069851541155 17765150.0 -171.039411915043 2980892.0 -171.04718236227 9542984.0 -177.039637442155 5983921.0 -181.042632909891 3502669.0 -183.058412555312 14609802.0 -184.090614336983 12693765.0 -185.073952424469 56878550.0 -187.05314814224 24897096.0 -187.070922888834 7169841.0 -196.065548645302 32801154.0 -201.076259513554 6881178.0 -202.082996186392 9963473.0 -203.091832141757 11700196.0 -209.037561708176 19568054.0 -215.091944217113 45540404.0 -222.057912826487 2321839.0 -224.061333736415 316557240.0 -225.065854975194 19218426.0 -226.057739905584 15581615.0 -236.073581688389 2890476.0 -241.084284214072 266918712.0 -242.082852727802 22182180.0 -242.113808861118 31247515.0 -243.086918863664 418906552.0 -244.087879713351 32875754.0 -245.083884694317 34083070.0 -245.102418520421 496282494.0 -246.086942052118 3927488.0 -246.104381502147 46108369.0 -247.099256838605 36816530.0 -255.098049725945 44949432.0 -256.106489502489 8942901.0 -257.113614660022 348115589.0 -258.111154671539 225329343.0 -260.106019952582 13589581.0 -271.092946448454 7106328.0 -283.092863658205 12296168.0 -286.116540700788 28928426.0 -299.123756429973 23938922.0 -311.123743598071 31911930.0 -313.103545925114 15964826.0 -314.112019059855 17126844.0 -315.119168534318 139091990.0 -316.121760954668 27755274.0 -317.115671168554 8395068.0 -323.124134194834 9863681.0 -329.153271349021 8326999.0 -337.102993453864 8384083.0 -339.1186928632 11546547.0 -348.159939085995 19818089.0 -356.134585694723 9393398.0 -357.165585898507 25573691.0 -371.163524965519 21473801.0 -386.150201697644 5663547.0 -427.153325080958 3790746.0 -437.149979973353 2944822.0 -517.203234692442 22966974.0 -518.205129851345 10282418.0 -519.202327050065 5767781.0 -535.215134330149 3167063.0 - -NAME: C077 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 384.44 -RETENTIONINDEX: 2443.45679 -NUM PEAKS: 20 -71.2728199682766 690243.0 -144.083825172977 22791648.0 -145.085584868091 10775169.0 -159.029118165495 19006750.0 -186.09429708514 27683952.0 -187.097819430438 5619470.0 -191.045012850521 3572716.0 -208.079707567392 6224957.0 -213.068645037431 9480943.0 -226.074659898296 4269377.0 -238.089508684254 7087054.0 -266.084220752262 7559404.0 -267.081467889461 11399628.0 -285.097047763353 83324362.0 -287.094173167403 8817753.0 -291.105301556444 3730503.0 -301.121049139372 11440949.0 -323.112730873395 3185471.0 -346.152689497507 11304768.0 -399.147566165417 8382476.0 - -NAME: C119 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 388.27 -RETENTIONINDEX: 2467.098765 -NUM PEAKS: 12 -151.062738788112 405228.0 -171.107264123472 16218350.0 -223.113496538048 5700802.0 -249.080184575449 1056399.0 -274.112823212167 4451188.0 -290.102562332628 18911225.0 -423.183075478976 7354996.0 -440.185446124691 7547658.0 -473.218853386996 13228642.0 -534.322613866403 641497.0 -588.296361504491 1081745.0 -589.298947021262 918536.0 - -NAME: C094 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 392.25 -RETENTIONINDEX: 2491.666667 -NUM PEAKS: 15 -123.091713193396 9331796.0 -136.112142611326 930399.0 -150.091267807806 6505807.0 -151.094630290507 820737.0 -162.102604363036 2087069.0 -177.102240919615 7756816.0 -239.15722955249 3978435.0 -253.136912578065 19168407.0 -266.16820837627 6329752.0 -267.152166862044 6873142.0 -267.172051642536 1094792.0 -356.2181315779 5169791.0 -381.201989477535 4815440.0 -477.190943977924 2057280.0 -620.342154538934 516462.0 - -NAME: C093 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 402.16 -RETENTIONINDEX: 2559.444444 -NUM PEAKS: 15 -181.09791584724 4671270.0 -194.088513591907 8510205.0 -237.105496793531 9185006.0 -290.124018426868 18037423.0 -297.14510163826 12415740.0 -298.152749103304 19366264.0 -351.165831337034 14527085.0 -364.114799953348 6911806.0 -371.297884660897 1333404.0 -453.180586793223 3124927.0 -514.25950041052 3862975.0 -527.285566765862 5276925.0 -528.287298605431 2691096.0 -529.283089162769 1755358.0 -593.335948669683 1585406.0 - -NAME: C124 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 406.62 -RETENTIONINDEX: 2590.416667 -NUM PEAKS: 11 -146.034815129303 1642571.0 -245.138408976401 7205285.0 -263.160561566297 3236247.0 -377.211044319754 5920463.0 -485.225233365709 4529433.0 -486.226116214397 2803451.0 -487.221962439329 2868465.0 -500.249086516537 1436498.0 -548.301344284282 2131200.0 -549.30212851384 6419731.0 -563.324377050193 1788549.0 - -NAME: C083 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 410.03 -RETENTIONINDEX: 2616.111111 -NUM PEAKS: 18 -97.0284758383059 9941295.0 -123.044055598299 341206.0 -123.055339765145 4016795.0 -195.130997182583 6145558.0 -215.128346348635 4171289.0 -230.154884218055 16894142.0 -260.121439764468 8109560.0 -261.115917423013 27655957.0 -274.112998320524 5652436.0 -393.201342023945 2690919.0 -407.200296255953 9451579.0 -412.135590847225 4748443.0 -454.237368579201 7588768.0 -457.248140499488 3645203.0 -475.188604575789 4858347.0 -476.191094732576 1982326.0 -502.277109628018 2271104.0 -565.262660350661 14070734.0 - -NAME: C063 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 414.71 -RETENTIONINDEX: 2653.253968 -NUM PEAKS: 23 -70.0651518792199 14286531.0 -85.0886109820436 1589349.0 -97.0841577295191 4052435.0 -99.0916897453027 2302256.0 -99.1043050566114 1431854.0 -129.138658407123 3380955.0 -139.122892868216 3512762.0 -233.186511553532 7004608.0 -236.032121024127 5476321.0 -238.100624225751 10266528.0 -259.183366866447 1714760.0 -290.244150091492 3752930.0 -302.244016475298 1751108.0 -311.145904092699 9565768.0 -316.260106436587 4992950.0 -322.140207310706 7576712.0 -322.194565513736 2651220.0 -354.113329972186 1201190.0 -414.134721715799 583952.0 -475.349884234328 1296007.0 -509.261571226483 4248609.0 -524.28625674108 8927420.0 -525.286704702442 4720664.0 - NAME: C035 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -3905,54 +2416,6 @@ 346.258691633891 7261684.0 347.253540501442 2643142.0 -NAME: C097 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 426.36 -RETENTIONINDEX: 2750.526316 -NUM PEAKS: 14 -73.2740508273641 660725.0 -79.9256257432816 21946774.0 -81.0447690745025 14486428.0 -81.9236276834447 22655419.0 -136.941717818643 60109846.0 -138.93972685962 57371725.0 -181.085626973342 13518254.0 -275.13262227526 34015718.0 -294.106720451328 9833144.0 -326.134995342443 36837919.0 -398.116187919217 8154356.0 -467.195271127506 9187412.0 -493.199529438422 6538332.0 -494.203004520425 7092132.0 - -NAME: C076 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 428.31 -RETENTIONINDEX: 2767.631579 -NUM PEAKS: 20 -78.9178391620748 27172696.0 -149.023278806857 11290727.0 -211.000595262424 25147857.0 -227.032123848926 23161219.0 -239.055295256251 6339160.0 -270.110326645656 11649153.0 -293.102658860494 24534157.0 -308.125938697376 41338651.0 -309.128619076009 9724743.0 -373.090233719639 7444260.0 -373.125005694078 6181514.0 -399.328299248755 1785560.0 -407.091832239789 1782062.0 -429.152039224628 6968152.0 -433.208165928489 8238778.0 -434.209578326242 13520716.0 -497.1425744092 3118350.0 -534.220174488574 5121833.0 -535.197662257465 6953222.0 -536.199581454248 7086890.0 - NAME: C030 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -3997,43 +2460,6 @@ 537.196467484454 1477548.0 616.232702617502 612011.0 -NAME: C118 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 437.46 -RETENTIONINDEX: 2853.529412 -NUM PEAKS: 12 -80.0620982868256 3762478.0 -110.060092440169 5253700.0 -213.115763347016 6675639.0 -270.127057063631 11670519.0 -298.129112627451 5063929.0 -314.144014713542 15443451.0 -330.155058551342 24985986.0 -382.197118737522 5348940.0 -471.262541764786 1453873.0 -529.287433807079 3207396.0 -538.251019319035 7355651.0 -539.252681163123 8707385.0 - -NAME: C126 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 440.77 -RETENTIONINDEX: 2885.980392 -NUM PEAKS: 11 -93.0573566868734 5056507.0 -104.049548354249 7206660.0 -109.064825570733 3171509.0 -123.067874118864 4020502.0 -131.076026122963 16987943.0 -133.064578600476 6302737.0 -133.076096985488 6728839.0 -142.122590204459 873953.0 -173.086740257926 26631231.0 -173.119725268594 1608766.0 -228.10734502194 6741313.0 - NAME: C038 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -4074,105 +2500,6 @@ 567.27727231121 4861778.0 568.279454709462 3420002.0 -NAME: C080 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 444.54 -RETENTIONINDEX: 2921.666667 -NUM PEAKS: 19 -97.064882695613 7759225.0 -122.060022196702 6683662.0 -132.088830886961 3942379.0 -144.092724964245 8101446.0 -146.104495993783 3472368.0 -146.108998642598 5275581.0 -157.100681828941 15466323.0 -221.135677106848 6493484.0 -247.24204361769 5684100.0 -276.177865935715 11516082.0 -277.161848392472 6359494.0 -355.21145449642 1945523.0 -366.203075648963 4259770.0 -367.21156788675 4834371.0 -386.251418409681 3937778.0 -394.23045634644 2615090.0 -477.303366918412 2936056.0 -483.27763765454 1865978.0 -640.383797316019 1425641.0 - -NAME: C136 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 450.95 -RETENTIONINDEX: 2981.018519 -NUM PEAKS: 10 -195.029127744232 4137455.0 -345.115830011408 4564610.0 -382.974093754219 3025122.0 -388.003172377034 4545808.0 -418.105103772977 4644631.0 -474.285607584816 4511747.0 -475.288712499191 1535418.0 -489.055548322874 5283209.0 -498.22907463974 2737848.0 -564.336998356233 2462236.0 - -NAME: C117 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 453.27 -RETENTIONINDEX: 3002.647059 -NUM PEAKS: 12 -160.112030418585 1691561.0 -226.15892382693 1157880.0 -271.027313534797 2359003.0 -288.177752798207 1480860.0 -289.161669617091 9649483.0 -325.020625386455 4591010.0 -336.199147768264 2324666.0 -346.219163891658 4012605.0 -521.057626421782 4896074.0 -565.339246900235 2425322.0 -567.354899719179 2145809.0 -568.351508390526 1214396.0 - -NAME: C125 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 455.05 -RETENTIONINDEX: 3020.098039 -NUM PEAKS: 11 -306.188590632596 4955367.0 -307.191832235754 659769.0 -308.204377663171 840545.0 -345.04614255835 6228831.0 -371.297931031692 6038562.0 -378.227557177333 4391519.0 -379.230376184242 823447.0 -380.243191751243 1586014.0 -385.313310945703 427304.0 -610.132186594456 4261169.0 -611.339308909797 1250854.0 - -NAME: C112 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 462.15 -RETENTIONINDEX: 3089.705882 -NUM PEAKS: 12 -127.086615974338 1957601.0 -134.096394685042 5925608.0 -140.106989546714 5609300.0 -321.198876500928 1169580.0 -328.03532937693 56080642.0 -488.213781434083 6162748.0 -525.292961384581 4334251.0 -526.296041167189 1715835.0 -640.340180111207 1576630.0 -641.341574856637 754430.0 -655.364013902467 1617432.0 -656.364838667487 794847.0 - NAME: C026 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -4356,68 +2683,6 @@ 459.396960465854 12742119.0 460.400687283673 1861667.0 -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 -82.077723849543 3241627.0 -84.0889032082991 2934749.0 -85.1012327448111 8558262.0 -92.0621020014837 11793478.0 -96.0889143149327 18526121.0 -98.1045714716139 4956771.0 -112.120196247652 2328365.0 -118.073209605885 6628830.0 -124.120146441277 10267058.0 -125.132492269073 14066785.0 -127.057380136281 12437446.0 -130.080821990819 8893887.0 -134.108970068474 12657216.0 -139.148071045442 3719823.0 -141.070083319782 9973131.0 -144.093492865764 5476298.0 -148.120067269518 10514748.0 -151.057275342057 8171723.0 -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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4844790.0 -239.094727098375 16665580.0 -240.093990177114 1919568.0 -249.862570522753 1503955.0 -253.858455061308 1500931.0 -278.883962160433 1874928.0 - NAME: C120 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -4687,75 +2866,6 @@ 165.069686482543 3244386.0 167.085333294048 2425647.0 -NAME: C111 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 686.08 -RETENTIONINDEX: 4129.404762 -NUM PEAKS: 12 -74.0150902037221 2372182.0 -104.025649684714 4604862.0 -106.041333481647 2081202.0 -118.94907868238 1720480.0 -120.947014116342 1853520.0 -121.101146087125 2482878.0 -128.002386736237 1919409.0 -132.056801528299 3996546.0 -136.088272058005 1945447.0 -167.033925111284 1881261.0 -175.039293955064 16605057.0 -384.95306345004 1393493.0 - -NAME: C068 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 686.11 -RETENTIONINDEX: 4129.494048 -NUM PEAKS: 21 -92.9335116983518 1882828.0 -98.0362667219865 3093224.0 -104.062092290839 35409215.0 -107.085523385974 2557653.0 -108.05698823422 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1628450.0 - NAME: C028 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -4835,67 +2945,6 @@ 330.960641905517 2496978.0 372.953096157169 1698848.0 -NAME: C059 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 687.19 -RETENTIONINDEX: 4132.708333 -NUM PEAKS: 23 -80.0620765354967 1367388.0 -136.065044831382 2383108.0 -165.018522207578 1490579.0 -177.054850582306 1715492.0 -197.0447348755 2257945.0 -247.009386724864 1552302.0 -254.016874895688 1680817.0 -255.065676926338 1971410.0 -269.065487974181 2117450.0 -309.025048240716 1629353.0 -314.054793002073 1453078.0 -325.020655205337 2109865.0 -386.023578798336 1586400.0 -388.999407801019 1970353.0 -402.125119059459 1757033.0 -418.104755720276 1979130.0 -429.15842393457 2365155.0 -432.085818745259 1605699.0 -447.038666154564 1675692.0 -492.123604610037 2835309.0 -521.057525769865 1895316.0 -537.108203290775 2083922.0 -639.163320546658 1667646.0 - -NAME: C054 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 687.37 -RETENTIONINDEX: 4133.244048 -NUM PEAKS: 24 -88.987346245026 1186166.0 -105.065429760759 3295402.0 -135.062506582903 9834654.0 -176.985221859239 10892050.0 -191.00079976571 20303795.0 -193.049676903945 31852285.0 -207.032249954825 118784503.0 -207.101729599246 31783475.0 -211.060284722898 40766117.0 -223.063767336705 22150396.0 -225.05913049841 3018417.0 -234.972703586346 1989866.0 -266.999139053353 60229857.0 -267.998244494498 14358288.0 -324.986289945575 15633032.0 -326.965482601009 6628731.0 -327.105042463348 20521100.0 -341.017202899166 38106486.0 -342.017560119586 9402585.0 -355.069651378091 43963691.0 -356.069656449758 14891739.0 -359.027869249217 19947604.0 -400.984556846997 4570748.0 -415.036378614299 8092242.0 - NAME: C018 IONMODE: Negative SPECTRUMTYPE: Centroid @@ -5017,35 +3066,6 @@ 637.164550513183 3866368.0 698.205944560218 1919968.0 -NAME: C065 -IONMODE: Negative -SPECTRUMTYPE: Centroid -RETENTIONTIME: 687.85 -RETENTIONINDEX: 4134.672619 -NUM PEAKS: 22 -149.078050198602 13785551.0 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