Mercurial > repos > recetox > matchms_formatter

comparison test-data/similarity/fill2.msp @ 4:966b4134ad12 draft

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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
comparison
equal deleted inserted replaced
3:574c6331e9db 4:966b4134ad12
1 NAME: C041 1
2 IONMODE: Negative 2 NAME: C019
3 SPECTRUMTYPE: Centroid 3 IONMODE: Negative
4 RETENTIONTIME: 122.44 4 SPECTRUMTYPE: Centroid
5 RETENTIONINDEX: 1079.198718 5 RETENTIONTIME: 688.11
6 NUM PEAKS: 32 6 RETENTIONINDEX: 4135.446429
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44 RETENTIONINDEX: 1084.222756 44 489.124198650628 43332063.0
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54 79.0416552579741 2825081311.0 54 NAME: C008
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56 79.0501993561375 4270687.0 56 SPECTRUMTYPE: Centroid
57 79.2157179170819 1455165.0 57 RETENTIONTIME: 383.25
58 79.5185598181509 1593839.0 58 RETENTIONINDEX: 2436.111111
59 80.0386557190469 10075569.0 59 NUM PEAKS: 102
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116 RETENTIONINDEX: 1117.761905 116 215.091944217113 45540404.0
117 NUM PEAKS: 26 117 222.057912826487 2321839.0
118 72.0264235348245 4721310.0 118 224.061333736415 316557240.0
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147 SPECTRUMTYPE: Centroid 147 323.124134194834 9863681.0
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149 RETENTIONINDEX: 1125.190476 149 337.102993453864 8384083.0
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172
173 NAME: C108
174 IONMODE: Negative
175 SPECTRUMTYPE: Centroid
176 RETENTIONTIME: 133
177 RETENTIONINDEX: 1139.047619
178 NUM PEAKS: 13
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195 SPECTRUMTYPE: Centroid
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197 RETENTIONINDEX: 1160.857143
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211 NAME: C085
212 IONMODE: Negative
213 SPECTRUMTYPE: Centroid
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215 RETENTIONINDEX: 1163.857143
216 NUM PEAKS: 17
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236 IONMODE: Negative
237 SPECTRUMTYPE: Centroid
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253 NAME: C114
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255 SPECTRUMTYPE: Centroid
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271
272 NAME: C084
273 IONMODE: Negative
274 SPECTRUMTYPE: Centroid
275 RETENTIONTIME: 145.41
276 RETENTIONINDEX: 1198.142857
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296 NAME: C014
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298 SPECTRUMTYPE: Centroid
299 RETENTIONTIME: 149.98
300 RETENTIONINDEX: 1221.770833
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354
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359 RETENTIONINDEX: 1240.46875
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399 NAME: C006
400 IONMODE: Negative
401 SPECTRUMTYPE: Centroid
402 RETENTIONTIME: 156.39
403 RETENTIONINDEX: 1255.15625
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503 252.993951473513 57191251.0
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505 267.009873325928 175596459.0
506 268.009674826672 25470696.0
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508 269.024042851997 91390111.0
509 270.02371331098 13571218.0
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511 283.039247376978 1276736941.0
512 284.039500186972 189359258.0
513 285.036092118329 127250506.0
514 286.036455644033 7350962.0
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516 297.796218685009 9363913.0
517 298.06385192993 71565456.0
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519 299.071009675447 17982471221.0
520 299.091280733541 94471375.0
521 299.105750743283 19854776.0
522 300.071429803414 3279781647.0
523 300.354869573157 8525114.0
524 301.067910960327 1817775689.0
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526 302.596538333077 8124158.0
527 303.063261329832 58372101.0
528 313.087644860317 20393419.0
529 314.094743792248 1024035232.0
530 315.094383693371 179663587.0
531 316.09117729535 96776013.0
532 317.091528595518 10329818.0
533
534 NAME: C113
535 IONMODE: Negative
536 SPECTRUMTYPE: Centroid
537 RETENTIONTIME: 159.66
538 RETENTIONINDEX: 1272.1875
539 NUM PEAKS: 12
540 130.050292350084 42438893.0
541 143.088711975578 54665407.0
542 154.992214439051 2312559.0
543 158.126306598033 40609323.0
544 158.143470474817 52113508.0
545 159.139363251086 130181687.0
546 160.132742402712 13616152.0
547 160.138684315506 28544716.0
548 160.142489428873 21795583.0
549 161.135963439908 16077090.0
550 233.156723917601 27713524.0
551 234.15166420748 23988016.0
552
553 NAME: C107
554 IONMODE: Negative
555 SPECTRUMTYPE: Centroid
556 RETENTIONTIME: 160.43
557 RETENTIONINDEX: 1276.197917
558 NUM PEAKS: 13
559 73.0495629046099 31821979.0
560 84.0808164435885 16975323.0
561 101.065543802506 26056043.0
562 130.104722855518 16154847.0
563 141.127329272361 3236812.0
564 158.135958596098 3210803859.0
565 162.997506626915 1225047.0
566 170.099553936232 53801265.0
567 171.103006972256 2804548.0
568 177.075862455679 13872338.0
569 181.008413372885 2025245.0
570 232.154901090901 170006321.0
571 233.138787341634 31188565.0
572
573 NAME: C129
574 IONMODE: Negative
575 SPECTRUMTYPE: Centroid
576 RETENTIONTIME: 162.9
577 RETENTIONINDEX: 1289.0625
578 NUM PEAKS: 10
579 142.097311518924 12522986.0
580 142.104697388294 2814864148.0
581 143.101299685112 11032075.0
582 143.104284356294 128121072.0
583 143.107948825571 204793961.0
584 144.101443047392 71052088.0
585 216.123436084195 182901537.0
586 217.125485325482 21248746.0
587 240.029775420271 3695895.0
588 244.118357628305 18691646.0
589
590 NAME: C037
591 IONMODE: Negative
592 SPECTRUMTYPE: Centroid
593 RETENTIONTIME: 164.57
594 RETENTIONINDEX: 1297.760417
595 NUM PEAKS: 35
596 88.065648072109 2909417.0
597 100.05774324508 570828303.0
598 104.052663354691 113057636.0
599 115.039365172821 6912201.0
600 132.039935340714 13068261.0
601 150.084318938918 3273009.0
602 151.057218718849 5621473.0
603 174.101827649603 69576952.0
604 174.121707683095 41793928.0
605 174.129399107662 26043834.0
606 175.074182132731 8755034.0
607 176.080082088973 6953227.0
608 176.115263922415 58860549.0
609 177.087385610171 12117618.0
610 177.112969447331 58005786.0
611 178.071552708833 4329893.0
612 184.102504790013 4927512.0
613 188.037593629224 28574515.0
614 188.055489248915 19926891.0
615 190.052504774761 9071110.0
616 240.087098126988 13755638.0
617 246.115844704042 147165843.0
618 247.11526397017 16371542.0
619 248.112516183694 15630764.0
620 248.125810692553 33707017.0
621 248.131422378151 2161708928.0
622 248.146915664032 18210297.0
623 249.13338272019 294557644.0
624 250.129606017071 227935940.0
625 251.106719477652 21879037.0
626 251.128730170043 22443020.0
627 254.045550223759 639791.0
628 276.123899136767 500776763.0
629 277.126049507598 77562674.0
630 278.122767633947 41927737.0
631
632 NAME: C092
633 IONMODE: Negative
634 SPECTRUMTYPE: Centroid
635 RETENTIONTIME: 171.32
636 RETENTIONINDEX: 1331.919192
637 NUM PEAKS: 15
638 103.03911365735 771061.0
639 124.09959074018 193541.0
640 126.049043747126 4096586.0
641 141.059915567497 19620218.0
642 144.096063050317 12060092.0
643 148.066495896766 181996507.0
644 155.015931149366 7674453.0
645 158.11202192104 38403073.0
646 166.086272073102 4429405.0
647 169.104296895199 9550796.0
648 187.115438656847 10340768.0
649 197.135417224772 385552.0
650 216.14987887989 201390.0
651 242.084161587561 3156471.0
652 292.134042100481 33771571.0
653
654 NAME: C021
655 IONMODE: Negative
656 SPECTRUMTYPE: Centroid
657 RETENTIONTIME: 174.46
658 RETENTIONINDEX: 1347.777778
659 NUM PEAKS: 43
660 72.0264091966997 7472857.0
661 88.0577088714458 75511733.0
662 100.021291862912 145425986.0
663 115.074466691225 16771253.0
664 116.052582380058 482773646.0
665 117.053536429165 30325084.0
666 118.049377960975 14118270.0
667 144.047587075185 25734799.0
668 144.065861001757 21394752.0
669 152.106985820201 1914175.0
670 172.097257258321 132490527.0
671 174.039898822532 56190890.0
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673 189.092734875815 363952910.0
674 190.095005392376 10870144.0
675 192.050464793393 8973928.0
676 204.112556460432 63942318.0
677 204.123376447631 12719839761.0
678 204.134676198312 66737867.0
679 204.139941497902 46318871.0
680 205.122632691615 1150416823.0
681 205.126662299229 458925490.0
682 206.120266399826 887840102.0
683 206.126113762009 75294274.0
684 207.124053272438 77824785.0
685 208.117049207678 12307457.0
686 215.145969010933 4760385.0
687 216.088392455766 405059144.0
688 217.086705454619 37923505.0
689 218.06595654972 27566454.0
690 218.090280660191 42294660.0
691 218.102483700947 814574173.0
692 219.101982405783 183247942.0
693 228.110874054133 11293007.0
694 260.131785679153 11160513.0
695 262.110673670276 31458181.0
696 278.141910039176 689863784.0
697 279.14171697765 106291754.0
698 280.138379911323 68542502.0
699 290.105762618935 8621932.0
700 306.136776606337 161984129.0
701 307.137483661718 26795541.0
702 308.134616672218 10569487.0
703
704 NAME: C016
705 IONMODE: Negative
706 SPECTRUMTYPE: Centroid
707 RETENTIONTIME: 179.44
708 RETENTIONINDEX: 1372.929293
709 NUM PEAKS: 52
710 72.7865413795848 11053016.0
711 76.0213646333752 59206242.0
712 86.0420870540736 225533571.0
713 87.0624776950782 21372082.0
714 94.031968242506 5379284.0
715 99.0624848569809 8373743.0
716 101.065578958178 580382063.0
717 102.065087486925 29099700.0
718 102.068929955634 24457328.0
719 103.062411030714 19116993.0
720 117.07243604453 328676795.0
721 118.072671501619 17259686.0
722 118.076366276482 22067336.0
723 119.070202511149 13483430.0
724 129.08861813606 20358954.0
725 129.092276040002 25640101.0
726 130.06011952178 9655585.0
727 130.067560646277 74460539.0
728 130.085939269477 14047444.0
729 131.051786739069 77155784.0
730 131.057228836848 5892782.0
731 132.053815168466 9945148.0
732 162.07652189767 28278876.0
733 166.071447902565 2131407.0
734 176.091961706958 20359637.0
735 177.039595821552 14107543.0
736 186.112644914298 35742801.0
737 187.083534505033 2872457.0
738 202.107788980815 334102807.0
739 203.091631632482 47452203.0
740 203.107437976876 31819921.0
741 204.078652652347 15905573.0
742 205.075050681063 12835558.0
743 209.110379746737 8896653.0
744 218.138865175698 1509022704.0
745 218.151727223505 14813284.0
746 219.139434277936 162304737.0
747 220.135999858668 122208241.0
748 221.140005152944 9266678.0
749 222.11182652092 5070439.0
750 224.133938402791 5579137.0
751 231.086793174909 17467855.0
752 232.082126936244 4650017.0
753 232.099725623874 5669989.0
754 291.150168877686 853154478.0
755 292.157980784891 403452660.0
756 294.155602988375 31675973.0
757 295.156542751759 3658441.0
758 322.14914268189 3261459.0
759 323.007108119393 35075548.0
760 401.984380095051 5308469.0
761 443.139940152175 432200.0
762
763 NAME: C109
764 IONMODE: Negative
765 SPECTRUMTYPE: Centroid
766 RETENTIONTIME: 182.59
767 RETENTIONINDEX: 1388.838384
768 NUM PEAKS: 13
769 91.0210592896161 3186071.0
770 91.0308926128437 828692.0
771 157.042815523964 652885.0
772 181.079050651957 11261511.0
773 184.16951845831 706455.0
774 195.094798512952 6513457.0
775 212.037060112129 23072042.0
776 242.066085465199 320577.0
777 254.115014641582 6934236.0
778 255.053626966444 1009816.0
779 261.108792784792 6485998.0
780 277.091919009037 7671762.0
781 373.090211119239 3867577.0
782
783 NAME: C079
784 IONMODE: Negative
785 SPECTRUMTYPE: Centroid
786 RETENTIONTIME: 187.28
787 RETENTIONINDEX: 1412.916667
788 NUM PEAKS: 19
789 72.0444096792505 495685.0
790 82.0413366474573 927163.0
791 96.0325790086853 4086928.0
792 109.063839221048 660841.0
793 113.078045394381 4881792.0
794 114.066282604429 6649947.0
795 116.016382711602 342913.0
796 127.075017028619 5205545.0
797 158.081260149311 49026636.0
798 171.119910749544 23889810.0
799 185.099276423105 3908644.0
800 226.058560861294 7414123.0
801 226.149715066788 7427639.0
802 227.103268739546 7222558.0
803 234.097490563006 11943673.0
804 242.126702599274 3787703.0
805 247.062398333072 4793712.0
806 256.208872640311 1544873.0
807 262.092711001871 2142612.0
808
809 NAME: C116
810 IONMODE: Negative
811 SPECTRUMTYPE: Centroid
812 RETENTIONTIME: 193.97
813 RETENTIONINDEX: 1447.760417
814 NUM PEAKS: 12
815 71.0684956641474 2814536.0
816 92.0256664113358 5054330.0
817 98.0600935990143 7885202.0
818 141.096737364068 19292429.0
819 142.096508376031 5479590.0
820 169.091782431502 4293516.0
821 243.134126781181 24495914.0
822 254.069510657139 6437345.0
823 258.158044627866 2676876.0
824 262.075392249003 1098363.0
825 350.144811639914 6984227.0
826 351.147342288197 1435112.0
827
828 NAME: C123
829 IONMODE: Negative
830 SPECTRUMTYPE: Centroid
831 RETENTIONTIME: 195.79
832 RETENTIONINDEX: 1457.239583
833 NUM PEAKS: 11
834 326.965460704079 981202548.0
835 327.965399182548 227494183.0
836 328.962357518322 179959115.0
837 345.975770092518 51651785.0
838 382.974038891602 99511187.0
839 399.00501819882 198252048.0
840 400.00553554177 58792094.0
841 416.036541983517 121783910.0
842 503.107808676698 108443985.0
843 504.107911109989 44649761.0
844 505.105001235918 33970980.0
845
846 NAME: C135
847 IONMODE: Negative
848 SPECTRUMTYPE: Centroid
849 RETENTIONTIME: 196.35
850 RETENTIONINDEX: 1460.15625
851 NUM PEAKS: 10
852 71.0729911892847 3516033.0
853 110.096437821431 1408800.0
854 113.107370559878 321446.0
855 141.10212471319 289200.0
856 153.078398991036 364289.0
857 166.086276338808 2738338.0
858 255.086449502676 11886908.0
859 320.116138181218 12175594.0
860 321.115969304435 2230188.0
861 322.112756599316 1174429.0
862
863 NAME: C134
864 IONMODE: Negative
865 SPECTRUMTYPE: Centroid
866 RETENTIONTIME: 198.97
867 RETENTIONINDEX: 1473.802083
868 NUM PEAKS: 10
869 97.0760817741759 5103600.0
870 128.070546450242 2226147.0
871 131.015985831035 2314928.0
872 136.057695821624 2593658.0
873 171.047126292524 3614137.0
874 189.112580596878 15749797.0
875 191.109885360574 11802710.0
876 293.121950302718 9281141.0
877 319.085531070223 2093158.0
878 335.115837502972 1384885.0
879
880 NAME: C070
881 IONMODE: Negative
882 SPECTRUMTYPE: Centroid
883 RETENTIONTIME: 203.45
884 RETENTIONINDEX: 1497.135417
885 NUM PEAKS: 21
886 71.9900326310932 6882877.0
887 101.053667432486 6051292.0
888 102.06061903059 1818101.0
889 112.021318692472 2517880.0
890 113.052896415811 75701991.0
891 128.052574268696 502600743.0
892 129.054286261263 44406612.0
893 131.063300115294 45946331.0
894 142.01388407658 2322667.0
895 144.047505823991 8278434.0
896 153.047874024225 7510767.0
897 185.073926438887 15939045.0
898 199.089629716688 6261237.0
899 201.087937064203 54945486.0
900 205.107649731722 67815083.0
901 228.098242716664 44838149.0
902 243.098163229307 575756517.0
903 244.098153884446 53805751.0
904 251.157655456707 9494848.0
905 256.092914534743 60637508.0
906 284.137069774512 9201126.0
907
908 NAME: C056
909 IONMODE: Negative
910 SPECTRUMTYPE: Centroid
911 RETENTIONTIME: 205.48
912 RETENTIONINDEX: 1507.956989
913 NUM PEAKS: 24
914 70.0287715050893 30341458.0
915 85.0341997227367 4780405.0
916 119.015813274591 7049309.0
917 163.096946232205 225064880.0
918 164.096219979202 46176025.0
919 174.076317638024 73403292.0
920 176.073161599084 6860159.0
921 176.092137848142 83184591.0
922 188.128328885163 558016691.0
923 189.127936313374 53688812.0
924 189.132083631778 44021388.0
925 190.10765138533 29593136.0
926 190.125178313866 39558923.0
927 191.05522813377 15113844.0
928 218.102439661594 899460869.0
929 232.048693010749 2051571.0
930 232.118057323857 4868334161.0
931 233.117365463814 424200811.0
932 234.114389680817 361898004.0
933 235.119671324032 25337899.0
934 244.081887142168 41965938.0
935 262.147289626782 70616606.0
936 306.136800140734 135096829.0
937 349.155695570993 33453724.0
938
939 NAME: C062
940 IONMODE: Negative
941 SPECTRUMTYPE: Centroid
942 RETENTIONTIME: 206.31
943 RETENTIONINDEX: 1512.419355
944 NUM PEAKS: 23
945 86.0056909465919 8452040.0
946 93.5419202753569 5081560.0
947 102.5470933347 5979045.0
948 107.539313230004 7150696.0
949 114.051798614582 14388225.0
950 121.536532340708 6276410.0
951 126.036942603407 8233105.0
952 145.091551391841 13002000.0
953 154.774682962936 7956466.0
954 155.602271899135 7638282.0
955 156.069741806244 16611073.0
956 156.075333724454 34373373.0
957 156.083876756477 5636111315.0
958 156.567479042802 6877053.0
959 157.082808339765 200826888.0
960 165.09351209803 121463218.0
961 170.044887924478 7099501.0
962 204.051108337162 48718177.0
963 228.123249994902 46849947.0
964 259.100109927049 74761330.0
965 260.102161911685 6144509.0
966 276.107480453496 12305122.0
967 308.134719170038 25382855.0
968
969 NAME: C082
970 IONMODE: Negative
971 SPECTRUMTYPE: Centroid
972 RETENTIONTIME: 209.68
973 RETENTIONINDEX: 1530.537634
974 NUM PEAKS: 18
975 73.0319927340279 8198388.0
976 83.0059991909515 2023427.0
977 83.0603684872732 20013745.0
978 102.049430020269 35122484.0
979 108.080782369707 3275505.0
980 130.044566659181 9369153.0
981 141.052237889715 11350141.0
982 141.056885220233 17761527.0
983 174.09449672992 37198495.0
984 175.097783361047 8080387.0
985 182.050516431117 1410592.0
986 185.050291063008 25790902.0
987 221.09907019168 18278791.0
988 224.084560712156 2698139.0
989 257.13745816984 7431306.0
990 277.110050136138 4237505.0
991 319.121189747262 55334567.0
992 324.986273501567 70758767.0
993
994 NAME: C061
995 IONMODE: Negative
996 SPECTRUMTYPE: Centroid
997 RETENTIONTIME: 213.09
998 RETENTIONINDEX: 1548.870968
999 NUM PEAKS: 23
1000 78.5367372017303 1797149.0
1001 82.2924732499891 4111902.0
1002 90.0369934314469 57987294.0
1003 97.0468961053805 8793424.0
1004 99.0373483938449 9408244.0
1005 115.081255022638 275891309.0
1006 115.086340397477 5885453.0
1007 116.070147639043 33402202.0
1008 121.084198905135 1929733.0
1009 140.052671074775 138921642.0
1010 141.029742924324 3647687.0
1011 143.075945775749 107485870.0
1012 144.075613145092 4455277.0
1013 145.072880365499 5176239.0
1014 187.108032314108 20627789.0
1015 216.11100114062 14633876.0
1016 226.081946372855 4136890.0
1017 241.105955795097 7094422.0
1018 252.110705093608 630092.0
1019 313.1458465095 1747775.0
1020 314.152410985193 165757093.0
1021 329.177021039798 305909725.0
1022 331.174301916418 25239957.0
1023
1024 NAME: C133
1025 IONMODE: Negative
1026 SPECTRUMTYPE: Centroid
1027 RETENTIONTIME: 215.23
1028 RETENTIONINDEX: 1560.376344
1029 NUM PEAKS: 10
1030 91.021060886597 5448854.0
1031 156.047426344874 8766455.0
1032 157.104145909864 8068462.0
1033 196.078846420363 12804619.0
1034 212.07282327289 15728539.0
1035 239.066716294054 18039112.0
1036 246.084453118727 6272562.0
1037 261.144864576393 19234814.0
1038 313.074094293766 2545854.0
1039 371.16349876901 7174347.0
1040
1041 NAME: C087
1042 IONMODE: Negative
1043 SPECTRUMTYPE: Centroid
1044 RETENTIONTIME: 216.37
1045 RETENTIONINDEX: 1566.505376
1046 NUM PEAKS: 16
1047 81.0699122799464 7193809.0
1048 112.039302366491 1146478.0
1049 115.049815033535 1405137.0
1050 118.066005779452 12820052.0
1051 141.047770181165 6389666.0
1052 162.094329219969 28676112.0
1053 185.110256993159 6485633.0
1054 198.058176229048 8901018.0
1055 215.102937476032 27277105.0
1056 228.074873817903 7042358.0
1057 235.162429342164 423207.0
1058 237.141930348336 11587469.0
1059 247.117847991445 9017143.0
1060 254.113904058049 13409875.0
1061 265.173124190829 863821.0
1062 300.136609336093 35744306.0
1063
1064 NAME: C025
1065 IONMODE: Negative
1066 SPECTRUMTYPE: Centroid
1067 RETENTIONTIME: 220.4
1068 RETENTIONINDEX: 1588.172043
1069 NUM PEAKS: 39
1070 86.0546034160969 4233859.0
1071 98.0546561234615 5879036.0
1072 98.0600901779517 9026381.0
1073 99.0678953395317 3983913.0
1074 101.029104891615 990685.0
1075 101.995140172271 1181568.0
1076 114.073423022262 62662130.0
1077 127.03222555692 4696514.0
1078 127.081178438345 10999132.0
1079 128.040085859381 724327.0
1080 130.060045045821 3511701.0
1081 143.06934696188 19506953.0
1082 153.060394297876 3832725.0
1083 154.992258346541 18574763.0
1084 156.034779027088 4913091.0
1085 157.089745216771 178506862.0
1086 158.089661285724 20609457.0
1087 181.079057613068 5811601.0
1088 182.969290052984 13920969.0
1089 209.098070023574 2202098.0
1090 211.000467232136 118673095.0
1091 211.107760650974 15493946.0
1092 211.99957568137 9779204.0
1093 212.117038306675 3905392.0
1094 212.997496375256 7444415.0
1095 227.03220797037 13974530.0
1096 229.011784503816 11805841.0
1097 237.016166597947 11812605.0
1098 239.055356959183 6727059.0
1099 240.050700289777 3245809.0
1100 240.058987122192 2666957.0
1101 253.047743932437 8591863.0
1102 257.113532295932 37477567.0
1103 258.097829676371 104316303.0
1104 283.061035728532 1483604.0
1105 329.15312761282 16717103.0
1106 341.207275674194 849848.0
1107 342.149108121168 8368804.0
1108 343.149777233033 14251513.0
1109
1110 NAME: C096
1111 IONMODE: Negative
1112 SPECTRUMTYPE: Centroid
1113 RETENTIONTIME: 223.06
1114 RETENTIONINDEX: 1602.017544
1115 NUM PEAKS: 14
1116 82.0107548635811 9409327.0
1117 117.084209863329 26414161.0
1118 128.08121010612 11831267.0
1119 141.096787050115 32937919.0
1120 158.095997560581 9462182.0
1121 162.112735606381 146100308.0
1122 164.109582135613 51865580.0
1123 171.094656479863 45612419.0
1124 214.071176900397 389879666.0
1125 215.069236573814 22220747.0
1126 215.115932614795 17902913.0
1127 274.165129243192 14279403.0
1128 348.207206883638 47756861.0
1129 405.187841030246 11137480.0
1130
1131 NAME: C009
1132 IONMODE: Negative
1133 SPECTRUMTYPE: Centroid
1134 RETENTIONTIME: 224.1
1135 RETENTIONINDEX: 1606.578947
1136 NUM PEAKS: 79
1137 70.0651474139309 139112424.0
1138 71.0684902270135 7777594.0
1139 74.0420803705567 172011602.0
1140 76.0389064937465 12494321.0
1141 80.0494584523359 10633142.0
1142 83.0311553711466 9481154.0
1143 83.0365713984882 11928816.0
1144 84.0444187108419 781379004.0
1145 85.0475543482753 29552029.0
1146 92.0526415544073 23291723.0
1147 96.0263971718118 8694130.0
1148 97.0760843858935 5191823.0
1149 98.0420971537648 44148659.0
1150 110.042094933292 17569164.0
1151 112.057757845851 120425308.0
1152 113.060878117354 11530464.0
1153 113.065475349947 29433959.0
1154 115.068660545159 14885084.0
1155 117.096785073614 41610153.0
1156 128.088974937905 3176257102.0
1157 129.084336283751 31726391.0
1158 129.088599822012 154452062.0
1159 129.092243327164 193059260.0
1160 130.085882872455 105974980.0
1161 130.091953806764 12436064.0
1162 142.104728421893 1378680520.0
1163 143.099515155453 17230789.0
1164 143.104305019259 69973033.0
1165 143.107987575828 104807155.0
1166 144.101457214594 47262430.0
1167 144.107604158414 87979954.0
1168 147.09517119681 9341143.0
1169 154.068219317632 44835481.0
1170 157.067782241913 61769597.0
1171 157.115438273807 22409692.0
1172 158.063016986513 148590120.0
1173 162.089012638044 38410164.0
1174 163.112375602318 67297177.0
1175 163.116061438833 29137485.0
1176 166.071517232473 2637997.0
1177 169.091734615225 7240314.0
1178 169.115450239152 13324067.0
1179 176.091971992079 11420700.0
1180 198.076865393911 11317317.0
1181 202.107669445246 99282092.0
1182 216.050840264917 25368748.0
1183 216.123457137849 89587360.0
1184 217.125002543748 19623810.0
1185 227.103101110301 34734291.0
1186 230.102912184687 1431679218.0
1187 232.099695135799 98655211.0
1188 236.131918237478 28315772.0
1189 240.087635671579 8305788.0
1190 241.154860899519 32994751.0
1191 243.134204923439 100268651.0
1192 244.118620160097 81705892.0
1193 245.126148690942 84188858.0
1194 246.118713398318 68986602.0
1195 246.13394892703 10503956854.0
1196 247.135560589937 1079597157.0
1197 248.130785854386 761465084.0
1198 249.135473253515 64125725.0
1199 258.157992411573 33386236.0
1200 259.141670012822 42922962.0
1201 260.094530835753 26697267.0
1202 273.121623153072 26043763.0
1203 274.12860026311 102801870.0
1204 275.131105637184 14079930.0
1205 330.136661226378 17935324.0
1206 332.115055198097 33155258.0
1207 348.147799838405 311563864.0
1208 349.148833391025 70017143.0
1209 349.20868703784 42455220.0
1210 350.144280194407 39912646.0
1211 350.2040314465 121155420.0
1212 363.171374525576 196318825.0
1213 363.175076842359 32440531.0
1214 364.172728479024 53615436.0
1215 365.168566275393 17869772.0
1216
1217 NAME: C075
1218 IONMODE: Negative
1219 SPECTRUMTYPE: Centroid
1220 RETENTIONTIME: 226.89
1221 RETENTIONINDEX: 1618.815789
1222 NUM PEAKS: 20
1223 92.0621124439044 10083533.0
1224 94.041338414013 192196101.0
1225 120.080733019764 8732378.0
1226 121.046156939614 7792000.0
1227 138.939679661215 30844031.0
1228 149.077999541009 22086155.0
1229 163.096956649724 70327395.0
1230 179.052255306392 3718901.0
1231 188.092139619269 147095698.0
1232 191.112132679554 20287841.0
1233 192.108269037745 12601755.0
1234 213.123564793047 28257643.0
1235 216.087377236004 269085629.0
1236 218.090159449034 61892522.0
1237 220.100648535991 65148322.0
1238 251.091630360367 5777363.0
1239 278.10189248891 24583124.0
1240 303.172997368838 54371508.0
1241 304.174150128002 15500826.0
1242 313.17649026124 11010053.0
1243
1244 NAME: C052
1245 IONMODE: Negative
1246 SPECTRUMTYPE: Centroid
1247 RETENTIONTIME: 227.17
1248 RETENTIONINDEX: 1620.04386
1249 NUM PEAKS: 25
1250 89.0385785189927 5289960.0
1251 91.0542471805262 67458422.0
1252 93.0155621223373 4098805.0
1253 105.015584966658 3012624.0
1254 110.908351406181 4593624.0
1255 135.062511368625 7294017.0
1256 177.07315702685 43212792.0
1257 178.068584575157 5376535.0
1258 178.076422680562 4302858.0
1259 192.115164059078 11101397.0
1260 192.120007409595 1267172163.0
1261 193.11932119015 23188938.0
1262 193.123763215916 144215709.0
1263 194.116446541561 41037440.0
1264 194.122672611226 4707634.0
1265 194.12710782654 5797748.0
1266 195.120177910678 13144019.0
1267 204.081391628785 36302451.0
1268 218.102474915436 1785729118.0
1269 235.059688439171 3645356.0
1270 250.108197056616 1400565.0
1271 266.139462128342 139966509.0
1272 267.122863966466 29163329.0
1273 267.143692953673 18410343.0
1274 268.137066384738 10249441.0
1275
1276 NAME: C130
1277 IONMODE: Negative
1278 SPECTRUMTYPE: Centroid
1279 RETENTIONTIME: 232.72
1280 RETENTIONINDEX: 1644.385965
1281 NUM PEAKS: 10
1282 100.075746906716 227381.0
1283 196.053807543446 3811893.0
1284 199.126171249958 3392526.0
1285 211.076648184639 6499392.0
1286 214.063472855919 256462.0
1287 256.129374078582 12900570.0
1288 288.144402541251 37827726.0
1289 300.175266781577 3697466.0
1290 345.172121835715 28905140.0
1291 451.076705770543 6076963.0
1292
1293 NAME: C015
1294 IONMODE: Negative
1295 SPECTRUMTYPE: Centroid
1296 RETENTIONTIME: 235.46
1297 RETENTIONINDEX: 1656.403509
1298 NUM PEAKS: 52
1299 81.5257171655814 2342972.0
1300 116.088989702621 366927024.0
1301 117.088566719023 18779495.0
1302 117.092247982898 18608741.0
1303 118.085751190676 23496966.0
1304 125.053035248521 14136115.0
1305 132.075896410065 24306761.0
1306 132.083778515899 333711935.0
1307 132.089601787336 6373323.0
1308 133.0728587722 4553810.0
1309 133.087207459741 24346673.0
1310 134.081033973201 12128052.0
1311 140.076335084148 17890106.0
1312 142.085157136161 42269261.0
1313 143.081040162173 15954185.0
1314 144.047595179679 28255023.0
1315 159.070534507671 80444141.0
1316 160.070519411508 3549888.0
1317 161.067881506645 3548441.0
1318 162.05799001229 1293169.0
1319 169.078970408662 17221701.0
1320 174.076337630878 18631839.0
1321 190.088324913941 66324581.0
1322 190.125274394584 33897102.0
1323 199.072442726318 13117215.0
1324 202.073511069937 96350788.0
1325 204.051039571696 31718126.0
1326 211.027422474273 15347040.0
1327 227.066888327164 10205330.0
1328 228.050593694055 6971599.0
1329 230.129433815993 22675313.0
1330 231.133869389741 403614327.0
1331 233.13059513764 91994730.0
1332 234.13482856447 3513995.0
1333 238.038440194626 10702414.0
1334 239.037391060781 1905808.0
1335 240.034854912293 7657400.0
1336 242.102443600672 14934741.0
1337 244.081901779873 12468537.0
1338 245.089202126751 44768875.0
1339 252.053950481703 757229.0
1340 258.120872110843 149452229.0
1341 316.121419149075 38568672.0
1342 317.12223565963 7838937.0
1343 318.119318279455 4981470.0
1344 326.086565186981 916483.0
1345 326.108780005433 171435050.0
1346 326.117824946546 2488856.0
1347 327.10935199278 40422930.0
1348 333.147777169734 16086741.0
1349 422.166173727523 2682476.0
1350 423.167519530481 10948363.0
1351
1352 NAME: C060
1353 IONMODE: Negative
1354 SPECTRUMTYPE: Centroid
1355 RETENTIONTIME: 241.88
1356 RETENTIONINDEX: 1684.561404
1357 NUM PEAKS: 23
1358 85.05222588766 7966650.0
1359 128.076378260131 2061948.0
1360 189.087452773401 754232978.0
1361 197.097703441197 2371913.0
1362 230.078679122507 8088247.0
1363 237.016058554141 10264352.0
1364 253.048021169782 7105185.0
1365 254.047839604727 1185523.0
1366 255.044617691864 8575686.0
1367 266.180878918385 1274800.0
1368 269.079292685435 21714435.0
1369 272.076709672255 1934902.0
1370 285.156476345942 3743706.0
1371 295.058322185509 948531.0
1372 295.103218012876 7993300.0
1373 311.089639571611 8934435.0
1374 312.091352265621 2372037.0
1375 343.097064706125 631810.0
1376 382.974072779383 9498266.0
1377 399.004945989705 2332675.0
1378 399.123836885659 1445946.0
1379 417.212009570941 1577094.0
1380 418.21324904623 440038.0
1381
1382 NAME: C131
1383 IONMODE: Negative
1384 SPECTRUMTYPE: Centroid
1385 RETENTIONTIME: 244.17
1386 RETENTIONINDEX: 1694.605263
1387 NUM PEAKS: 10
1388 84.0769703759275 1279290.0
1389 84.0808081884444 132577865.0
1390 145.031573135631 4631612.0
1391 171.131269627093 23323209.0
1392 237.129322964785 6948727.0
1393 255.086493033151 4966255.0
1394 268.129737822796 15202361.0
1395 304.139310254102 39021975.0
1396 362.223955407211 23093525.0
1397 363.225110247131 7697915.0
1398
1399 NAME: C132
1400 IONMODE: Negative
1401 SPECTRUMTYPE: Centroid
1402 RETENTIONTIME: 246
1403 RETENTIONINDEX: 1702.564103
1404 NUM PEAKS: 10
1405 98.9899840676006 782715.0
1406 129.01886344513 540545.0
1407 179.078273860553 5815646.0
1408 188.146715893404 240881.0
1409 224.084819531774 6920349.0
1410 230.042788908469 998764.0
1411 261.079297941542 4484877.0
1412 277.07305867861 2843306.0
1413 407.179935116116 4061405.0
1414 416.168773053585 722583.0
1415
1416 NAME: C073
1417 IONMODE: Negative
1418 SPECTRUMTYPE: Centroid
1419 RETENTIONTIME: 249.86
1420 RETENTIONINDEX: 1719.059829
1421 NUM PEAKS: 20
1422 118.07263396305 11974885.0
1423 118.07632305467 15811544.0
1424 119.070403949269 36014287.0
1425 127.074714634422 9075716.0
1426 139.068624212545 20293043.0
1427 192.066761169272 2255499.0
1428 196.039622469857 620641.0
1429 220.125567491146 5770632.0
1430 224.034475028308 947707.0
1431 227.132405311917 1727367.0
1432 227.139540084923 231163365.0
1433 229.137992815184 8282330.0
1434 234.057936255385 412959.0
1435 244.062456657991 8618236.0
1436 308.124586118414 9285842.0
1437 317.188996733411 36082148.0
1438 318.089992574514 4879221.0
1439 318.190275518303 12356953.0
1440 410.135497302167 1156699.0
1441 425.159754117858 2103613.0
1442
1443 NAME: C090
1444 IONMODE: Negative
1445 SPECTRUMTYPE: Centroid
1446 RETENTIONTIME: 252.45
1447 RETENTIONINDEX: 1730.128205
1448 NUM PEAKS: 15
1449 78.0150283718037 11094241.0
1450 82.0413600726015 3472205.0
1451 83.0729497777523 5495064.0
1452 95.0313039040079 11753136.0
1453 96.0389820742677 2623890.0
1454 112.070242473693 5698542.0
1455 117.072956558563 28044543.0
1456 154.044421378019 3547510.0
1457 195.010773113233 12378140.0
1458 199.060397208906 8760277.0
1459 201.039667908511 9705769.0
1460 253.082060981434 14041241.0
1461 254.090457480476 61475546.0
1462 269.04087990068 6486141.0
1463 286.080061254042 2048356.0
1464
1465 NAME: C091
1466 IONMODE: Negative
1467 SPECTRUMTYPE: Centroid
1468 RETENTIONTIME: 252.94
1469 RETENTIONINDEX: 1732.222222
1470 NUM PEAKS: 15
1471 71.2636758338441 898184.0
1472 81.0155661431584 1832694.0
1473 93.7758955290158 484708.0
1474 95.0128057396915 14706472.0
1475 109.999867429631 990675.0
1476 168.023590336606 1646726.0
1477 170.034668364953 822390.0
1478 182.03921140829 1101294.0
1479 212.045703007572 17874219.0
1480 228.099516911932 9450707.0
1481 245.029398730581 580122.0
1482 286.063163225558 19610744.0
1483 376.112012067939 36159802.0
1484 377.106943870878 34336936.0
1485 378.108948843125 6846802.0
1486
1487 NAME: C007
1488 IONMODE: Negative
1489 SPECTRUMTYPE: Centroid
1490 RETENTIONTIME: 255.61
1491 RETENTIONINDEX: 1743.632479
1492 NUM PEAKS: 119
1493 74.7662269069405 28659501.0
1494 75.0165394537007 5408289.0
1495 75.2655505326648 4908677.0
1496 78.7739813661436 5229360.0
1497 85.0760482452284 4319555.0
1498 85.2687580277009 4315013.0
1499 89.2764898057007 16566122.0
1500 89.2782060538666 3983713.0
1501 89.5264619681224 2672321.0
1502 96.783784673388 8099779.0
1503 101.041713200275 48886049.0
1504 102.041281120941 2174203.0
1505 115.020972177741 7215871.0
1506 119.052038377979 7917522.0
1507 136.972071099239 17080140.0
1508 151.033807130423 14926420.0
1509 154.982575945852 9596911.0
1510 164.958667018442 13730826.0
1511 166.055671420874 4951709.0
1512 178.974200966683 10155080.0
1513 180.953525448273 27142382.0
1514 180.990025741337 6341291.0
1515 181.952867865781 7869793.0
1516 182.969329530525 23307021.0
1517 192.000421566834 9112943.0
1518 192.989918180386 21827190.0
1519 192.99778111437 20801165.0
1520 193.016544790042 12470944.0
1521 193.979653193508 6913030.0
1522 195.005686443198 35570417.0
1523 196.00493437914 5265356.0
1524 196.984750877344 24453721.0
1525 197.002488746995 3118590.0
1526 198.964265232886 21423295.0
1527 210.028921411283 5615519.0
1528 210.991145612806 26675189.0
1529 211.000507408305 293063162.0
1530 211.00515948695 12209486.0
1531 211.999398375777 34586347.0
1532 212.004861571041 12406371.0
1533 212.979805239834 5609871.0
1534 212.9975042017 26197580.0
1535 213.003978112468 10831067.0
1536 225.01612303133 22333511.0
1537 225.052797955866 206057626.0
1538 226.060565492441 3389954.0
1539 227.032302406818 46629127.0
1540 227.052799888971 12772356.0
1541 228.031372303201 28605623.0
1542 229.012120567941 23810729.0
1543 229.028836269725 18833607.0
1544 241.047341352483 207906852.0
1545 242.046565131286 15825096.0
1546 254.972846682584 13531396.0
1547 255.008483887711 15342672.0
1548 256.071141377417 81909414.0
1549 268.987902111948 14254738.0
1550 269.023065645751 20126306.0
1551 283.038975322888 87835245.0
1552 283.077223603392 4240542.0
1553 284.038765682836 36332439.0
1554 284.047847560166 16876475.0
1555 285.020856469373 71628001.0
1556 285.037117625006 14819510.0
1557 286.018722030541 14289135.0
1558 287.015806645616 11277972.0
1559 298.063602401123 17817095.0
1560 298.100712112463 63986131.0
1561 299.071055799686 2128008628.0
1562 299.103103081617 14588373.0
1563 300.071132690599 357671126.0
1564 300.095600251131 11128855.0
1565 301.067944921725 214638799.0
1566 302.066308739279 27960543.0
1567 303.063902404178 11641821.0
1568 313.08710828569 37410519.0
1569 314.094913595715 111538353.0
1570 315.102720545797 468877656.0
1571 316.102908849083 85560040.0
1572 317.098942117172 45726750.0
1573 318.100567641456 7513554.0
1574 327.066907433148 12653985.0
1575 328.110559855461 95255437.0
1576 329.108582685471 12644630.0
1577 330.106930570537 10213951.0
1578 341.081343197731 276960092.0
1579 341.11888367427 11101014.0
1580 342.082160954159 54098458.0
1581 342.127028260288 21039635.0
1582 343.076683676259 26248533.0
1583 343.125939758345 5494072.0
1584 344.079681545077 3228995.0
1585 355.096548498127 5639384.0
1586 357.053452616687 770518.0
1587 357.112852227816 1419826813.0
1588 358.114507264212 308133709.0
1589 359.109392208617 135315300.0
1590 360.10918270164 21795318.0
1591 361.106769057519 2647198.0
1592 370.121305630407 77253072.0
1593 372.117239703046 7842658.0
1594 373.090157801307 154307401.0
1595 374.090145897151 40529125.0
1596 375.086930821141 14879746.0
1597 376.088465780235 3201446.0
1598 387.141801800076 194716594.0
1599 388.14272049295 54288141.0
1600 389.121794330345 51552580.0
1601 389.139716910748 26455325.0
1602 390.122870081354 15811973.0
1603 390.14085468152 4743299.0
1604 391.117665384179 7388552.0
1605 415.13661717973 18122344.0
1606 416.13820741755 5229472.0
1607 417.134378998117 2097641.0
1608 445.147054985178 149695331.0
1609 446.149250684875 44505012.0
1610 447.142729535056 21358582.0
1611 448.145457454299 5816090.0
1612
1613 NAME: C074
1614 IONMODE: Negative
1615 SPECTRUMTYPE: Centroid
1616 RETENTIONTIME: 259.17
1617 RETENTIONINDEX: 1758.846154
1618 NUM PEAKS: 20
1619 126.016080002086 4941917.0
1620 132.075657169181 8969723.0
1621 139.068614200867 114965772.0
1622 140.070739211412 18704516.0
1623 145.091295619301 18230547.0
1624 152.068006005621 26032026.0
1625 157.079298013789 22097833.0
1626 167.063446035077 7637909.0
1627 191.000754021402 30068102.0
1628 192.980190014293 39898049.0
1629 207.032162869352 138353933.0
1630 211.107609948742 17306549.0
1631 213.087465978544 12814464.0
1632 229.118682134766 92452868.0
1633 245.149855924245 73216391.0
1634 247.147596335992 25215552.0
1635 274.147526914299 12582873.0
1636 291.098090536527 4165271.0
1637 315.119061879474 14036802.0
1638 347.162432204271 48228925.0
1639
1640 NAME: C104
1641 IONMODE: Negative
1642 SPECTRUMTYPE: Centroid
1643 RETENTIONTIME: 264.31
1644 RETENTIONINDEX: 1780.811966
1645 NUM PEAKS: 14
1646 75.274260337116 699148.0
1647 75.27558682315 5135097.0
1648 99.0315328814508 1410372.0
1649 122.034410844584 455432.0
1650 160.042418272986 17477008.0
1651 274.110914832273 2457484.0
1652 295.081498204371 2000098.0
1653 301.103332562336 46324742.0
1654 302.105678901839 9590366.0
1655 303.10023720627 7032879.0
1656 304.102696498011 2280656.0
1657 324.192115011795 2775056.0
1658 359.128528945856 2952806.0
1659 374.15040425928 3490915.0
1660
1661 NAME: C102
1662 IONMODE: Negative
1663 SPECTRUMTYPE: Centroid
1664 RETENTIONTIME: 267.02
1665 RETENTIONINDEX: 1792.393162
1666 NUM PEAKS: 14
1667 109.298604392835 1034634.0
1668 166.043193321143 11953324.0
1669 199.035036188672 4700564.0
1670 222.052027007846 2726301.0
1671 229.107536969293 150436733.0
1672 238.0831600588 9351295.0
1673 257.102413670521 109358964.0
1674 283.103764127 22340471.0
1675 303.162766165312 15455757.0
1676 347.152119752122 37979848.0
1677 437.201812202121 121758746.0
1678 438.204194739185 37860758.0
1679 439.199135686108 16033423.0
1680 440.201030893375 3896022.0
1681
1682 NAME: C103
1683 IONMODE: Negative
1684 SPECTRUMTYPE: Centroid
1685 RETENTIONTIME: 267.41
1686 RETENTIONINDEX: 1794.059829
1687 NUM PEAKS: 14
1688 136.099464581649 2199013.0
1689 144.101480389314 26532517.0
1690 181.025025013841 4163610.0
1691 213.075188202188 28215792.0
1692 249.062202030633 1380043.0
1693 265.093342623886 74859942.0
1694 265.096800970161 8020555.0
1695 266.095756419887 11358859.0
1696 267.089432816724 37684790.0
1697 280.117123586956 25151233.0
1698 287.057739285826 56405501.0
1699 383.175899768923 17857305.0
1700 405.187787045372 20375377.0
1701 406.189298775194 15632795.0
1702 162
1703 NAME: C001 163 NAME: C001
1704 IONMODE: Negative 164 IONMODE: Negative
1705 SPECTRUMTYPE: Centroid 165 SPECTRUMTYPE: Centroid
1706 RETENTIONTIME: 268.99 166 RETENTIONTIME: 268.99
1865 437.166396736386 13112392.0 325 437.166396736386 13112392.0
1866 465.161043379028 95478801.0 326 465.161043379028 95478801.0
1867 466.161597834963 34006381.0 327 466.161597834963 34006381.0
1868 467.158862655379 15850483.0 328 467.158862655379 15850483.0
1869 329
1870 NAME: C042
1871 IONMODE: Negative
1872 SPECTRUMTYPE: Centroid
1873 RETENTIONTIME: 271.39
1874 RETENTIONINDEX: 1813.489583
1875 NUM PEAKS: 31
1876 73.0496913278189 28814308.0
1877 77.1200656369992 2610968.0
1878 78.0116637721411 1903654.0
1879 82.5993944596822 2937109.0
1880 105.14829183878 6300835.0
1881 120.052745765447 1591256.0
1882 121.04598949235 6258690.0
1883 124.163519100232 5753581.0
1884 127.06855868316 6761920.0
1885 135.077108142192 4645122.0
1886 137.941234310306 5497287.0
1887 142.085584756459 19497605.0
1888 157.11542090916 241699352.0
1889 170.234042335997 4071716.0
1890 181.149572704242 5692404.0
1891 182.074490789042 9160864.0
1892 187.102405332504 3278126.0
1893 187.108071237175 8927372.0
1894 196.08992454356 4156821.0
1895 197.0977124259 4237990.0
1896 197.177720887346 10094494.0
1897 210.069579445585 4771734.0
1898 225.092168639625 12436256.0
1899 240.135122398135 10899504.0
1900 256.1657476594 171285128.0
1901 257.168967084637 18606029.0
1902 258.162446023868 14108970.0
1903 278.291413696853 3978698.0
1904 286.414411533465 4701336.0
1905 287.113120857513 14834782.0
1906 373.20242050704 7382425.0
1907
1908 NAME: C010 330 NAME: C010
1909 IONMODE: Negative 331 IONMODE: Negative
1910 SPECTRUMTYPE: Centroid 332 SPECTRUMTYPE: Centroid
1911 RETENTIONTIME: 271.76 333 RETENTIONTIME: 271.76
1912 RETENTIONINDEX: 1815.416667 334 RETENTIONINDEX: 1815.416667
1985 329.397982197985 13276722.0 407 329.397982197985 13276722.0
1986 330.403963356557 41962736.0 408 330.403963356557 41962736.0
1987 331.407288294656 8294118.0 409 331.407288294656 8294118.0
1988 332.4002214553 1539765.0 410 332.4002214553 1539765.0
1989 411
1990 NAME: C127 412 NAME: C009
1991 IONMODE: Negative 413 IONMODE: Negative
1992 SPECTRUMTYPE: Centroid 414 SPECTRUMTYPE: Centroid
1993 RETENTIONTIME: 276.83 415 RETENTIONTIME: 224.1
1994 RETENTIONINDEX: 1841.822917 416 RETENTIONINDEX: 1606.578947
1995 NUM PEAKS: 11 417 NUM PEAKS: 79
1996 85.0841458215141 22919271.0 418 70.0651474139309 139112424.0
1997 133.049920596871 153277853.0 419 71.0684902270135 7777594.0
1998 171.107296239557 3514985.0 420 74.0420803705567 172011602.0
1999 172.115090783093 16577801.0 421 76.0389064937465 12494321.0
2000 225.105416537797 36045918.0 422 80.0494584523359 10633142.0
2001 232.154958300903 47783666.0 423 83.0311553711466 9481154.0
2002 233.156815759114 49693338.0 424 83.0365713984882 11928816.0
2003 239.157190418806 13613585.0 425 84.0444187108419 781379004.0
2004 267.1520954935 22024016.0 426 85.0475543482753 29552029.0
2005 295.103200060337 2744427.0 427 92.0526415544073 23291723.0
2006 349.190930744946 6200711.0 428 96.0263971718118 8694130.0
2007 429 97.0760843858935 5191823.0
2008 NAME: C101 430 98.0420971537648 44148659.0
2009 IONMODE: Negative 431 110.042094933292 17569164.0
2010 SPECTRUMTYPE: Centroid 432 112.057757845851 120425308.0
2011 RETENTIONTIME: 279.31 433 113.060878117354 11530464.0
2012 RETENTIONINDEX: 1854.739583 434 113.065475349947 29433959.0
2013 NUM PEAKS: 14 435 115.068660545159 14885084.0
2014 74.0463688794247 258008001.0 436 117.096785073614 41610153.0
2015 74.0501380873391 161361179.0 437 128.088974937905 3176257102.0
2016 75.0436558637419 194224204.0 438 129.084336283751 31726391.0
2017 124.07574572662 2544036.0 439 129.088599822012 154452062.0
2018 134.071360433648 11655329.0 440 129.092243327164 193059260.0
2019 168.04748084841 16443824.0 441 130.085882872455 105974980.0
2020 172.078546506428 82708218.0 442 130.091953806764 12436064.0
2021 205.098730760524 29480906.0 443 142.104728421893 1378680520.0
2022 220.108760701961 26036896.0 444 143.099515155453 17230789.0
2023 228.123205384359 30393677.0 445 143.104305019259 69973033.0
2024 276.148343131382 11768839.0 446 143.107987575828 104807155.0
2025 282.175609100282 14338097.0 447 144.101457214594 47262430.0
2026 286.12907474557 34428521.0 448 144.107604158414 87979954.0
2027 297.108251237699 13832829.0 449 147.09517119681 9341143.0
450 154.068219317632 44835481.0
451 157.067782241913 61769597.0
452 157.115438273807 22409692.0
453 158.063016986513 148590120.0
454 162.089012638044 38410164.0
455 163.112375602318 67297177.0
456 163.116061438833 29137485.0
457 166.071517232473 2637997.0
458 169.091734615225 7240314.0
459 169.115450239152 13324067.0
460 176.091971992079 11420700.0
461 198.076865393911 11317317.0
462 202.107669445246 99282092.0
463 216.050840264917 25368748.0
464 216.123457137849 89587360.0
465 217.125002543748 19623810.0
466 227.103101110301 34734291.0
467 230.102912184687 1431679218.0
468 232.099695135799 98655211.0
469 236.131918237478 28315772.0
470 240.087635671579 8305788.0
471 241.154860899519 32994751.0
472 243.134204923439 100268651.0
473 244.118620160097 81705892.0
474 245.126148690942 84188858.0
475 246.118713398318 68986602.0
476 246.13394892703 10503956854.0
477 247.135560589937 1079597157.0
478 248.130785854386 761465084.0
479 249.135473253515 64125725.0
480 258.157992411573 33386236.0
481 259.141670012822 42922962.0
482 260.094530835753 26697267.0
483 273.121623153072 26043763.0
484 274.12860026311 102801870.0
485 275.131105637184 14079930.0
486 330.136661226378 17935324.0
487 332.115055198097 33155258.0
488 348.147799838405 311563864.0
489 349.148833391025 70017143.0
490 349.20868703784 42455220.0
491 350.144280194407 39912646.0
492 350.2040314465 121155420.0
493 363.171374525576 196318825.0
494 363.175076842359 32440531.0
495 364.172728479024 53615436.0
496 365.168566275393 17869772.0
497
498 NAME: C011
499 IONMODE: Negative
500 SPECTRUMTYPE: Centroid
501 RETENTIONTIME: 322.28
502 RETENTIONINDEX: 2083.777778
503 NUM PEAKS: 60
504 76.283885200383 48758943.0
505 76.5338715278987 7330057.0
506 81.033530773467 24285748.0
507 103.057424266746 75855115.0
508 111.026113437095 11609338.0
509 125.041734730414 4160199.0
510 143.052306505082 69840390.0
511 144.053895325187 9336526.0
512 153.072839624251 4520937.0
513 177.076273317809 24683428.0
514 181.067313356117 5000321.0
515 189.076124128862 137616624.0
516 191.091545005862 1271941341.0
517 192.093082227574 162051910.0
518 193.088516871839 79021596.0
519 203.05526208632 7596834.0
520 203.091758399588 16094434.0
521 204.099524919261 479242795.0
522 205.053116336146 17657713.0
523 205.070877855025 12997271.0
524 205.098648436094 35529589.0
525 206.096652118325 38137097.0
526 207.068717751505 5872517.0
527 215.091963730439 57346579.0
528 217.071268460144 101151529.0
529 217.107439740029 3008061011.0
530 217.120599219026 18976724.0
531 218.071421909215 7584138.0
532 218.111157422962 135615929.0
533 219.067855798403 8668305.0
534 221.084188869749 459386964.0
535 222.082806852273 62375377.0
536 223.081082300298 43091167.0
537 228.099433659776 13084548.0
538 239.055166037926 12858835.0
539 239.094698448033 55801273.0
540 241.091558016218 4820209.0
541 255.086475307821 14656926.0
542 265.110639707297 430889044.0
543 266.110398522331 62537248.0
544 267.107664435978 35879260.0
545 291.126272427249 232033331.0
546 293.122582892229 21633679.0
547 303.125958014117 19190277.0
548 304.134521280581 20404876.0
549 305.141591931944 3473641239.0
550 306.142075983677 691061412.0
551 307.137742387683 338327260.0
552 308.140557563281 44039918.0
553 316.133244628652 16028985.0
554 317.142174241451 23656199.0
555 318.149353523284 1793017305.0
556 329.142182403421 12334206.0
557 343.156260753335 85679829.0
558 344.158945743286 19266508.0
559 367.160275896842 105372219.0
560 392.168333222764 7002831.0
561 393.176681587806 80010031.0
562 432.200378434683 189476983.0
563 433.206131669451 102761038.0
564
565
566 NAME: C013
567 IONMODE: Negative
568 SPECTRUMTYPE: Centroid
569 RETENTIONTIME: 471.03
570 RETENTIONINDEX: 3168.684211
571 NUM PEAKS: 55
572 78.0419730877832 2368518.0
573 78.0464517452347 27659608.0
574 80.0575686138474 4852405.0
575 80.0620726266786 4335717.0
576 82.077723849543 3241627.0
577 84.0889032082991 2934749.0
578 85.1012327448111 8558262.0
579 92.0621020014837 11793478.0
580 96.0889143149327 18526121.0
581 98.1045714716139 4956771.0
582 112.120196247652 2328365.0
583 118.073209605885 6628830.0
584 124.120146441277 10267058.0
585 125.132492269073 14066785.0
586 127.057380136281 12437446.0
587 130.080821990819 8893887.0
588 134.108970068474 12657216.0
589 139.148071045442 3719823.0
590 141.070083319782 9973131.0
591 144.093492865764 5476298.0
592 148.120067269518 10514748.0
593 151.057275342057 8171723.0
594 155.087332200892 36078426.0
595 156.092934927972 5701562.0
596 160.039216264642 6051499.0
597 168.096079823693 12854502.0
598 170.108456088609 2102886.0
599 172.120083708266 5486472.0
600 172.124571647352 4753634.0
601 194.197954365635 1845731.0
602 207.101729466849 212452545.0
603 209.135564514886 2376859.0
604 222.094125600635 10427549.0
605 228.187305885476 10580455.0
606 235.151268874707 6223489.0
607 242.19810450196 1584414.0
608 257.217653559754 1323921.0
609 264.10498266712 7730254.0
610 286.129147867981 12690420.0
611 297.257846347009 7339027.0
612 300.280767325326 2056178.0
613 303.213698613085 7998748.0
614 311.273627575072 8091654.0
615 312.277993856253 1416664.0
616 313.053036971607 25723968.0
617 314.296557915216 11593408.0
618 345.260912454812 10465506.0
619 353.320009154806 61523306.0
620 355.326724319955 3463336.0
621 357.136488012862 9980274.0
622 416.346688843113 1895680.0
623 430.361629333123 1348470.0
624 457.382680900654 882862.0
625 624.30876303981 31553514.0
626 626.306607666438 7713203.0
627
628 NAME: C041
629 IONMODE: Negative
630 SPECTRUMTYPE: Centroid
631 RETENTIONTIME: 122.44
632 RETENTIONINDEX: 1079.198718
633 NUM PEAKS: 32
634 73.0841293753643 962537.0
635 92.9922681974622 25809589.0
636 93.5236243719193 7832508.0
637 93.9918503397022 4037554.0
638 94.9892593290089 9273560.0
639 102.528897846033 5258508.0
640 103.032878700634 5618676.0
641 106.048287181011 17919228.0
642 116.082937025519 19358163.0
643 116.088997408008 2749072817.0
644 116.093789141941 21174548.0
645 117.085953932526 5958559.0
646 117.088526521735 137197201.0
647 117.09226575013 144026411.0
648 117.095343138483 3078493.0
649 118.085738968471 93658275.0
650 118.091857064635 7792967.0
651 118.095506285782 3082221.0
652 120.088840757968 158124.0
653 129.052817882804 2757896.0
654 144.047597981883 6935455.0
655 154.03180616847 40749504.0
656 155.035134922158 4354801.0
657 156.011148185837 2560241.0
658 172.042203916163 16922092.0
659 178.047197818956 372134.0
660 190.107642341182 143044792.0
661 191.109992585577 20336483.0
662 192.104283767627 9359612.0
663 204.050979060253 4818700.0
664 205.059630310281 24572956.0
665 244.042971889438 1521120.0
666
667 NAME: C050
668 IONMODE: Negative
669 SPECTRUMTYPE: Centroid
670 RETENTIONTIME: 128.53
671 RETENTIONINDEX: 1117.761905
672 NUM PEAKS: 26
673 72.0264235348245 4721310.0
674 75.0234110401587 7374271.0
675 75.0288404069534 9420937.0
676 86.9717728755449 9553539.0
677 88.9509947069327 6380434.0
678 97.088645546243 920854.0
679 100.00330732202 18214503.0
680 102.073359041231 484549126.0
681 103.002973695426 21838182.0
682 105.0182950443 11385761.0
683 108.947110640446 3717342.0
684 111.104289675305 332703.0
685 121.013504188071 6619997.0
686 125.115354944476 203282.0
687 126.07873680909 3985431.0
688 126.09126504704 166277.0
689 135.029243788737 15067415.0
690 136.028743365687 1890760.0
691 138.12768595069 120407.0
692 139.135466943364 514343.0
693 141.114666977312 105023.0
694 154.12267450124 570893.0
695 155.125838888868 379417.0
696 164.056158349268 17940696.0
697 169.146107075272 101177.0
698 202.089475090678 1676418.0
699
700 NAME: C069
701 IONMODE: Negative
702 SPECTRUMTYPE: Centroid
703 RETENTIONTIME: 130.09
704 RETENTIONINDEX: 1125.190476
705 NUM PEAKS: 21
706 86.0056992427902 2711333.0
707 101.02092811015 3817939.0
708 102.01824104698 2389368.0
709 103.044500912426 2599397.0
710 134.021244935394 7182554.0
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724 235.106747182104 27798083.0
725 236.106761692076 1814974.0
726 237.101952207865 2170725.0
727
728 NAME: C014
729 IONMODE: Negative
730 SPECTRUMTYPE: Centroid
731 RETENTIONTIME: 149.98
732 RETENTIONINDEX: 1221.770833
733 NUM PEAKS: 52
734 71.0059844923227 3825886.0
735 71.9719666199499 2166479.0
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783 193.062734540397 1479505.0
784 204.110859488613 15338874.0
785 248.077454886349 1066716.0
786
787 NAME: C029
788 IONMODE: Negative
789 SPECTRUMTYPE: Centroid
790 RETENTIONTIME: 153.57
791 RETENTIONINDEX: 1240.46875
792 NUM PEAKS: 37
793 70.0777148746335 4628348.0
794 71.0311889268447 10348800.0
795 72.0264171131849 4675511.0
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827 161.067967200907 6626488.0
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829 234.098540246274 14389094.0
830
831 NAME: C006
832 IONMODE: Negative
833 SPECTRUMTYPE: Centroid
834 RETENTIONTIME: 156.39
835 RETENTIONINDEX: 1255.15625
836 NUM PEAKS: 128
837 70.7588135394428 14991229.0
838 74.7662475018644 269297750.0
839 75.016693771762 29126586.0
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925 225.052738922709 1011271502.0
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930 227.032031600798 154824168.0
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940 269.024042851997 91390111.0
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951 299.071009675447 17982471221.0
952 299.091280733541 94471375.0
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963 316.09117729535 96776013.0
964 317.091528595518 10329818.0
965
966 NAME: C037
967 IONMODE: Negative
968 SPECTRUMTYPE: Centroid
969 RETENTIONTIME: 164.57
970 RETENTIONINDEX: 1297.760417
971 NUM PEAKS: 35
972 88.065648072109 2909417.0
973 100.05774324508 570828303.0
974 104.052663354691 113057636.0
975 115.039365172821 6912201.0
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1001 251.106719477652 21879037.0
1002 251.128730170043 22443020.0
1003 254.045550223759 639791.0
1004 276.123899136767 500776763.0
1005 277.126049507598 77562674.0
1006 278.122767633947 41927737.0
1007
1008 NAME: C021
1009 IONMODE: Negative
1010 SPECTRUMTYPE: Centroid
1011 RETENTIONTIME: 174.46
1012 RETENTIONINDEX: 1347.777778
1013 NUM PEAKS: 43
1014 72.0264091966997 7472857.0
1015 88.0577088714458 75511733.0
1016 100.021291862912 145425986.0
1017 115.074466691225 16771253.0
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1020 118.049377960975 14118270.0
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1022 144.065861001757 21394752.0
1023 152.106985820201 1914175.0
1024 172.097257258321 132490527.0
1025 174.039898822532 56190890.0
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1038 207.124053272438 77824785.0
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1046 219.101982405783 183247942.0
1047 228.110874054133 11293007.0
1048 260.131785679153 11160513.0
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1050 278.141910039176 689863784.0
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1053 290.105762618935 8621932.0
1054 306.136776606337 161984129.0
1055 307.137483661718 26795541.0
1056 308.134616672218 10569487.0
1057
1058 NAME: C016
1059 IONMODE: Negative
1060 SPECTRUMTYPE: Centroid
1061 RETENTIONTIME: 179.44
1062 RETENTIONINDEX: 1372.929293
1063 NUM PEAKS: 52
1064 72.7865413795848 11053016.0
1065 76.0213646333752 59206242.0
1066 86.0420870540736 225533571.0
1067 87.0624776950782 21372082.0
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1077 119.070202511149 13483430.0
1078 129.08861813606 20358954.0
1079 129.092276040002 25640101.0
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1098 218.138865175698 1509022704.0
1099 218.151727223505 14813284.0
1100 219.139434277936 162304737.0
1101 220.135999858668 122208241.0
1102 221.140005152944 9266678.0
1103 222.11182652092 5070439.0
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1105 231.086793174909 17467855.0
1106 232.082126936244 4650017.0
1107 232.099725623874 5669989.0
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1109 292.157980784891 403452660.0
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1111 295.156542751759 3658441.0
1112 322.14914268189 3261459.0
1113 323.007108119393 35075548.0
1114 401.984380095051 5308469.0
1115 443.139940152175 432200.0
1116
1117 NAME: C025
1118 IONMODE: Negative
1119 SPECTRUMTYPE: Centroid
1120 RETENTIONTIME: 220.4
1121 RETENTIONINDEX: 1588.172043
1122 NUM PEAKS: 39
1123 86.0546034160969 4233859.0
1124 98.0546561234615 5879036.0
1125 98.0600901779517 9026381.0
1126 99.0678953395317 3983913.0
1127 101.029104891615 990685.0
1128 101.995140172271 1181568.0
1129 114.073423022262 62662130.0
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1152 240.050700289777 3245809.0
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1159 341.207275674194 849848.0
1160 342.149108121168 8368804.0
1161 343.149777233033 14251513.0
1162
1163 NAME: C015
1164 IONMODE: Negative
1165 SPECTRUMTYPE: Centroid
1166 RETENTIONTIME: 235.46
1167 RETENTIONINDEX: 1656.403509
1168 NUM PEAKS: 52
1169 81.5257171655814 2342972.0
1170 116.088989702621 366927024.0
1171 117.088566719023 18779495.0
1172 117.092247982898 18608741.0
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1177 132.089601787336 6373323.0
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1181 140.076335084148 17890106.0
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1183 143.081040162173 15954185.0
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1190 174.076337630878 18631839.0
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1193 199.072442726318 13117215.0
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1196 211.027422474273 15347040.0
1197 227.066888327164 10205330.0
1198 228.050593694055 6971599.0
1199 230.129433815993 22675313.0
1200 231.133869389741 403614327.0
1201 233.13059513764 91994730.0
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1203 238.038440194626 10702414.0
1204 239.037391060781 1905808.0
1205 240.034854912293 7657400.0
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1207 244.081901779873 12468537.0
1208 245.089202126751 44768875.0
1209 252.053950481703 757229.0
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1212 317.12223565963 7838937.0
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1218 333.147777169734 16086741.0
1219 422.166173727523 2682476.0
1220 423.167519530481 10948363.0
1221
1222 NAME: C007
1223 IONMODE: Negative
1224 SPECTRUMTYPE: Centroid
1225 RETENTIONTIME: 255.61
1226 RETENTIONINDEX: 1743.632479
1227 NUM PEAKS: 119
1228 74.7662269069405 28659501.0
1229 75.0165394537007 5408289.0
1230 75.2655505326648 4908677.0
1231 78.7739813661436 5229360.0
1232 85.0760482452284 4319555.0
1233 85.2687580277009 4315013.0
1234 89.2764898057007 16566122.0
1235 89.2782060538666 3983713.0
1236 89.5264619681224 2672321.0
1237 96.783784673388 8099779.0
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1239 102.041281120941 2174203.0
1240 115.020972177741 7215871.0
1241 119.052038377979 7917522.0
1242 136.972071099239 17080140.0
1243 151.033807130423 14926420.0
1244 154.982575945852 9596911.0
1245 164.958667018442 13730826.0
1246 166.055671420874 4951709.0
1247 178.974200966683 10155080.0
1248 180.953525448273 27142382.0
1249 180.990025741337 6341291.0
1250 181.952867865781 7869793.0
1251 182.969329530525 23307021.0
1252 192.000421566834 9112943.0
1253 192.989918180386 21827190.0
1254 192.99778111437 20801165.0
1255 193.016544790042 12470944.0
1256 193.979653193508 6913030.0
1257 195.005686443198 35570417.0
1258 196.00493437914 5265356.0
1259 196.984750877344 24453721.0
1260 197.002488746995 3118590.0
1261 198.964265232886 21423295.0
1262 210.028921411283 5615519.0
1263 210.991145612806 26675189.0
1264 211.000507408305 293063162.0
1265 211.00515948695 12209486.0
1266 211.999398375777 34586347.0
1267 212.004861571041 12406371.0
1268 212.979805239834 5609871.0
1269 212.9975042017 26197580.0
1270 213.003978112468 10831067.0
1271 225.01612303133 22333511.0
1272 225.052797955866 206057626.0
1273 226.060565492441 3389954.0
1274 227.032302406818 46629127.0
1275 227.052799888971 12772356.0
1276 228.031372303201 28605623.0
1277 229.012120567941 23810729.0
1278 229.028836269725 18833607.0
1279 241.047341352483 207906852.0
1280 242.046565131286 15825096.0
1281 254.972846682584 13531396.0
1282 255.008483887711 15342672.0
1283 256.071141377417 81909414.0
1284 268.987902111948 14254738.0
1285 269.023065645751 20126306.0
1286 283.038975322888 87835245.0
1287 283.077223603392 4240542.0
1288 284.038765682836 36332439.0
1289 284.047847560166 16876475.0
1290 285.020856469373 71628001.0
1291 285.037117625006 14819510.0
1292 286.018722030541 14289135.0
1293 287.015806645616 11277972.0
1294 298.063602401123 17817095.0
1295 298.100712112463 63986131.0
1296 299.071055799686 2128008628.0
1297 299.103103081617 14588373.0
1298 300.071132690599 357671126.0
1299 300.095600251131 11128855.0
1300 301.067944921725 214638799.0
1301 302.066308739279 27960543.0
1302 303.063902404178 11641821.0
1303 313.08710828569 37410519.0
1304 314.094913595715 111538353.0
1305 315.102720545797 468877656.0
1306 316.102908849083 85560040.0
1307 317.098942117172 45726750.0
1308 318.100567641456 7513554.0
1309 327.066907433148 12653985.0
1310 328.110559855461 95255437.0
1311 329.108582685471 12644630.0
1312 330.106930570537 10213951.0
1313 341.081343197731 276960092.0
1314 341.11888367427 11101014.0
1315 342.082160954159 54098458.0
1316 342.127028260288 21039635.0
1317 343.076683676259 26248533.0
1318 343.125939758345 5494072.0
1319 344.079681545077 3228995.0
1320 355.096548498127 5639384.0
1321 357.053452616687 770518.0
1322 357.112852227816 1419826813.0
1323 358.114507264212 308133709.0
1324 359.109392208617 135315300.0
1325 360.10918270164 21795318.0
1326 361.106769057519 2647198.0
1327 370.121305630407 77253072.0
1328 372.117239703046 7842658.0
1329 373.090157801307 154307401.0
1330 374.090145897151 40529125.0
1331 375.086930821141 14879746.0
1332 376.088465780235 3201446.0
1333 387.141801800076 194716594.0
1334 388.14272049295 54288141.0
1335 389.121794330345 51552580.0
1336 389.139716910748 26455325.0
1337 390.122870081354 15811973.0
1338 390.14085468152 4743299.0
1339 391.117665384179 7388552.0
1340 415.13661717973 18122344.0
1341 416.13820741755 5229472.0
1342 417.134378998117 2097641.0
1343 445.147054985178 149695331.0
1344 446.149250684875 44505012.0
1345 447.142729535056 21358582.0
1346 448.145457454299 5816090.0
1347
1348 NAME: C042
1349 IONMODE: Negative
1350 SPECTRUMTYPE: Centroid
1351 RETENTIONTIME: 271.39
1352 RETENTIONINDEX: 1813.489583
1353 NUM PEAKS: 31
1354 73.0496913278189 28814308.0
1355 77.1200656369992 2610968.0
1356 78.0116637721411 1903654.0
1357 82.5993944596822 2937109.0
1358 105.14829183878 6300835.0
1359 120.052745765447 1591256.0
1360 121.04598949235 6258690.0
1361 124.163519100232 5753581.0
1362 127.06855868316 6761920.0
1363 135.077108142192 4645122.0
1364 137.941234310306 5497287.0
1365 142.085584756459 19497605.0
1366 157.11542090916 241699352.0
1367 170.234042335997 4071716.0
1368 181.149572704242 5692404.0
1369 182.074490789042 9160864.0
1370 187.102405332504 3278126.0
1371 187.108071237175 8927372.0
1372 196.08992454356 4156821.0
1373 197.0977124259 4237990.0
1374 197.177720887346 10094494.0
1375 210.069579445585 4771734.0
1376 225.092168639625 12436256.0
1377 240.135122398135 10899504.0
1378 256.1657476594 171285128.0
1379 257.168967084637 18606029.0
1380 258.162446023868 14108970.0
1381 278.291413696853 3978698.0
1382 286.414411533465 4701336.0
1383 287.113120857513 14834782.0
1384 373.20242050704 7382425.0
2028 1385
2029 NAME: C004 1386 NAME: C004
2030 IONMODE: Negative 1387 IONMODE: Negative
2031 SPECTRUMTYPE: Centroid 1388 SPECTRUMTYPE: Centroid
2032 RETENTIONTIME: 281.14 1389 RETENTIONTIME: 281.14
2163 465.21501265446 8807847.0 1520 465.21501265446 8807847.0
2164 466.229037894481 11598169.0 1521 466.229037894481 11598169.0
2165 522.237414197299 6572270.0 1522 522.237414197299 6572270.0
2166 554.264791787775 8367305.0 1523 554.264791787775 8367305.0
2167 555.265568698089 6612134.0 1524 555.265568698089 6612134.0
2168
2169 NAME: C110
2170 IONMODE: Negative
2171 SPECTRUMTYPE: Centroid
2172 RETENTIONTIME: 283.88
2173 RETENTIONINDEX: 1878.541667
2174 NUM PEAKS: 13
2175 79.9256163305807 35659407.0
2176 81.9236198700107 42653638.0
2177 106.072667217309 19289409.0
2178 150.114982016025 2997998.0
2179 157.067787655887 148497423.0
2180 159.065301084116 15291412.0
2181 184.10246728824 14490245.0
2182 201.112581963398 26972484.0
2183 209.110311112446 20026562.0
2184 234.097803958994 31982659.0
2185 269.126286241834 14054741.0
2186 374.163371795822 16425034.0
2187 523.244458527217 12922485.0
2188
2189 NAME: C086
2190 IONMODE: Negative
2191 SPECTRUMTYPE: Centroid
2192 RETENTIONTIME: 287.21
2193 RETENTIONINDEX: 1895.885417
2194 NUM PEAKS: 17
2195 83.0491443126251 13401535.0
2196 130.067971115871 28748349.0
2197 155.063559089007 14423687.0
2198 158.07126507671 13741191.0
2199 160.078885565698 49241857.0
2200 177.075026176198 12630958.0
2201 177.112494737753 19627341.0
2202 182.110840378961 89305743.0
2203 183.114206332572 8531414.0
2204 195.107466181229 1494005.0
2205 197.086464271805 14076623.0
2206 206.109021043045 40736644.0
2207 209.074227807948 43910745.0
2208 220.053396995043 756198.0
2209 248.15066362012 41422504.0
2210 287.136540957075 45812665.0
2211 359.17579757575 40316400.0
2212
2213 NAME: C051
2214 IONMODE: Negative
2215 SPECTRUMTYPE: Centroid
2216 RETENTIONTIME: 290.47
2217 RETENTIONINDEX: 1912.864583
2218 NUM PEAKS: 26
2219 84.0390302139215 34495281.0
2220 84.0808088814813 38539264.0
2221 113.065465107067 13871036.0
2222 127.07556406171 17975528.0
2223 150.073384723545 37346847.0
2224 157.091993872177 37419491.0
2225 158.116963019958 183329618.0
2226 159.120428129784 90154928.0
2227 164.061409973125 28651788.0
2228 181.079102571762 11060338.0
2229 203.079400434636 17299753.0
2230 203.108021998189 29043651.0
2231 205.107661990272 211676604.0
2232 217.107403514199 972614564.0
2233 222.094440447216 7807929.0
2234 229.082343478791 13879919.0
2235 245.115444444803 22254526.0
2236 260.149298779768 127120753.0
2237 273.181141144222 778604.0
2238 281.137625077912 14511633.0
2239 327.173734281077 33038676.0
2240 387.182015624062 9324072.0
2241 419.23933518559 17055063.0
2242 434.262398831126 186648318.0
2243 435.264755401562 61792189.0
2244 436.259678230093 32932185.0
2245 1525
2246 NAME: C002 1526 NAME: C002
2247 IONMODE: Negative 1527 IONMODE: Negative
2248 SPECTRUMTYPE: Centroid 1528 SPECTRUMTYPE: Centroid
2249 RETENTIONTIME: 290.89 1529 RETENTIONTIME: 290.89
2486 355.175653733993 74511530.0 1766 355.175653733993 74511530.0
2487 366.136938125334 8687761.0 1767 366.136938125334 8687761.0
2488 382.167954545109 54003502.0 1768 382.167954545109 54003502.0
2489 383.170213072623 13715188.0 1769 383.170213072623 13715188.0
2490 1770
2491 NAME: C057
2492 IONMODE: Negative
2493 SPECTRUMTYPE: Centroid
2494 RETENTIONTIME: 297.46
2495 RETENTIONINDEX: 1949.270833
2496 NUM PEAKS: 24
2497 70.065140588591 69660390.0
2498 71.0685090692803 7579324.0
2499 71.0729882659317 42133327.0
2500 72.0763513778915 4300577.0
2501 72.080776408481 79077912.0
2502 73.0841715277688 4036839.0
2503 83.2824701166458 4752496.0
2504 86.0964172048694 22823201.0
2505 112.026718636136 3402144.0
2506 122.083798734131 9823139.0
2507 137.941259261835 5678267.0
2508 139.939212596135 7093987.0
2509 146.099581186979 11963670.0
2510 154.992219893237 12193601.0
2511 195.023629403104 5000505.0
2512 209.14683892237 5782055.0
2513 211.055073892493 10180673.0
2514 224.086250536679 25057646.0
2515 250.100449938395 12936223.0
2516 269.078956353596 14226016.0
2517 285.157711397125 17529741.0
2518 311.139865703441 7125675.0
2519 368.194431614721 5287483.0
2520 403.153016350274 9316010.0
2521
2522 NAME: C105
2523 IONMODE: Negative
2524 SPECTRUMTYPE: Centroid
2525 RETENTIONTIME: 301.53
2526 RETENTIONINDEX: 1970.46875
2527 NUM PEAKS: 14
2528 93.2929770806677 8231767.0
2529 97.0760985963802 12949528.0
2530 99.0373577113971 188443426.0
2531 125.047109936728 4861422.0
2532 125.071000832572 10345514.0
2533 158.135930546698 56097443.0
2534 158.143352148289 2214477.0
2535 160.138673134033 861169.0
2536 165.138595827621 1253205.0
2537 195.040409361997 1760217.0
2538 200.073746662629 17723198.0
2539 305.077240353515 3564492.0
2540 321.108243566898 5687452.0
2541 358.204650727784 2603646.0
2542
2543 NAME: C095
2544 IONMODE: Negative
2545 SPECTRUMTYPE: Centroid
2546 RETENTIONTIME: 304.99
2547 RETENTIONINDEX: 1988.489583
2548 NUM PEAKS: 15
2549 70.2768572196141 724390.0
2550 71.0855622890958 8324691.0
2551 99.0804759407409 5004735.0
2552 122.070944775828 5861337.0
2553 187.062693301317 22179077.0
2554 226.113123269907 16424121.0
2555 233.073874760072 6933083.0
2556 251.066562683323 6779290.0
2557 267.098126299649 41767825.0
2558 293.192919830966 5088284.0
2559 297.145129853966 36591139.0
2560 350.184207657302 2705428.0
2561 389.21040767739 3363788.0
2562 413.197621511807 7653774.0
2563 414.200120714475 2423762.0
2564
2565 NAME: C033 1771 NAME: C033
2566 IONMODE: Negative 1772 IONMODE: Negative
2567 SPECTRUMTYPE: Centroid 1773 SPECTRUMTYPE: Centroid
2568 RETENTIONTIME: 308.58 1774 RETENTIONTIME: 308.58
2569 RETENTIONINDEX: 2007.666667 1775 RETENTIONINDEX: 2007.666667
2603 371.138589402205 14600447.0 1809 371.138589402205 14600447.0
2604 372.141582293114 4502669.0 1810 372.141582293114 4502669.0
2605 411.142649067185 2314906.0 1811 411.142649067185 2314906.0
2606 412.144697958491 466093.0 1812 412.144697958491 466093.0
2607 480.136478938358 1216442.0 1813 480.136478938358 1216442.0
2608
2609 NAME: C137
2610 IONMODE: Negative
2611 SPECTRUMTYPE: Centroid
2612 RETENTIONTIME: 311.16
2613 RETENTIONINDEX: 2022
2614 NUM PEAKS: 10
2615 97.0523060413644 5274140.0
2616 152.081817899684 5093511.0
2617 231.05015580275 1952393.0
2618 300.168189469206 3392021.0
2619 393.139989199004 13276616.0
2620 394.140768692465 5648195.0
2621 395.136574543683 4101790.0
2622 408.162873967206 4943485.0
2623 449.16686347877 9719334.0
2624 450.1675539824 4920359.0
2625
2626 NAME: C138
2627 IONMODE: Negative
2628 SPECTRUMTYPE: Centroid
2629 RETENTIONTIME: 314.44
2630 RETENTIONINDEX: 2040.222222
2631 NUM PEAKS: 10
2632 112.087455345874 931066.0
2633 199.126206505582 11612735.0
2634 238.173528792889 4411816.0
2635 269.193077691514 984294.0
2636 285.224636538024 5330642.0
2637 313.255337428782 10149376.0
2638 314.259300664549 1992445.0
2639 331.266299611949 7277851.0
2640 332.269060065364 1371921.0
2641 341.207198704854 7011991.0
2642
2643 NAME: C066
2644 IONMODE: Negative
2645 SPECTRUMTYPE: Centroid
2646 RETENTIONTIME: 315.97
2647 RETENTIONINDEX: 2048.722222
2648 NUM PEAKS: 22
2649 99.0315316962332 12865930.0
2650 100.036937604265 8631754.0
2651 100.075743226903 6768603.0
2652 111.080433106783 6080081.0
2653 172.11509290563 24400194.0
2654 172.126208294695 23549921.0
2655 173.11807984615 22927307.0
2656 188.115048212186 26712025.0
2657 216.134585437596 6692436.0
2658 224.12145470542 8812625.0
2659 227.102932336218 11076559.0
2660 229.118606872887 11393756.0
2661 244.165892119186 17851705.0
2662 262.083636752485 4799137.0
2663 267.134425329767 14779333.0
2664 278.114188829313 17941186.0
2665 289.176345314332 8331969.0
2666 326.15276911208 13048543.0
2667 333.262327728991 2404960.0
2668 361.215894508414 13163596.0
2669 384.188292781607 6800054.0
2670 478.252938848116 6150369.0
2671 1814
2672 NAME: C003 1815 NAME: C003
2673 IONMODE: Negative 1816 IONMODE: Negative
2674 SPECTRUMTYPE: Centroid 1817 SPECTRUMTYPE: Centroid
2675 RETENTIONTIME: 319.68 1818 RETENTIONTIME: 319.68
2849 286.128932061527 13523103.0 1992 286.128932061527 13523103.0
2850 286.148425364417 16693436.0 1993 286.148425364417 16693436.0
2851 313.139639980503 6608351.0 1994 313.139639980503 6608351.0
2852 375.195189950703 13408933.0 1995 375.195189950703 13408933.0
2853 1996
2854 NAME: C011
2855 IONMODE: Negative
2856 SPECTRUMTYPE: Centroid
2857 RETENTIONTIME: 322.28
2858 RETENTIONINDEX: 2083.777778
2859 NUM PEAKS: 60
2860 76.283885200383 48758943.0
2861 76.5338715278987 7330057.0
2862 81.033530773467 24285748.0
2863 103.057424266746 75855115.0
2864 111.026113437095 11609338.0
2865 125.041734730414 4160199.0
2866 143.052306505082 69840390.0
2867 144.053895325187 9336526.0
2868 153.072839624251 4520937.0
2869 177.076273317809 24683428.0
2870 181.067313356117 5000321.0
2871 189.076124128862 137616624.0
2872 191.091545005862 1271941341.0
2873 192.093082227574 162051910.0
2874 193.088516871839 79021596.0
2875 203.05526208632 7596834.0
2876 203.091758399588 16094434.0
2877 204.099524919261 479242795.0
2878 205.053116336146 17657713.0
2879 205.070877855025 12997271.0
2880 205.098648436094 35529589.0
2881 206.096652118325 38137097.0
2882 207.068717751505 5872517.0
2883 215.091963730439 57346579.0
2884 217.071268460144 101151529.0
2885 217.107439740029 3008061011.0
2886 217.120599219026 18976724.0
2887 218.071421909215 7584138.0
2888 218.111157422962 135615929.0
2889 219.067855798403 8668305.0
2890 221.084188869749 459386964.0
2891 222.082806852273 62375377.0
2892 223.081082300298 43091167.0
2893 228.099433659776 13084548.0
2894 239.055166037926 12858835.0
2895 239.094698448033 55801273.0
2896 241.091558016218 4820209.0
2897 255.086475307821 14656926.0
2898 265.110639707297 430889044.0
2899 266.110398522331 62537248.0
2900 267.107664435978 35879260.0
2901 291.126272427249 232033331.0
2902 293.122582892229 21633679.0
2903 303.125958014117 19190277.0
2904 304.134521280581 20404876.0
2905 305.141591931944 3473641239.0
2906 306.142075983677 691061412.0
2907 307.137742387683 338327260.0
2908 308.140557563281 44039918.0
2909 316.133244628652 16028985.0
2910 317.142174241451 23656199.0
2911 318.149353523284 1793017305.0
2912 329.142182403421 12334206.0
2913 343.156260753335 85679829.0
2914 344.158945743286 19266508.0
2915 367.160275896842 105372219.0
2916 392.168333222764 7002831.0
2917 393.176681587806 80010031.0
2918 432.200378434683 189476983.0
2919 433.206131669451 102761038.0
2920
2921 NAME: C043 1997 NAME: C043
2922 IONMODE: Negative 1998 IONMODE: Negative
2923 SPECTRUMTYPE: Centroid 1999 SPECTRUMTYPE: Centroid
2924 RETENTIONTIME: 322.55 2000 RETENTIONTIME: 322.55
2925 RETENTIONINDEX: 2085.277778 2001 RETENTIONINDEX: 2085.277778
3009 463.284669340964 6008338.0 2085 463.284669340964 6008338.0
3010 477.244130747149 11018691.0 2086 477.244130747149 11018691.0
3011 478.247323567868 8304980.0 2087 478.247323567868 8304980.0
3012 479.242460163612 13437070.0 2088 479.242460163612 13437070.0
3013 568.243094623967 1152688.0 2089 568.243094623967 1152688.0
3014
3015 NAME: C128
3016 IONMODE: Negative
3017 SPECTRUMTYPE: Centroid
3018 RETENTIONTIME: 335.48
3019 RETENTIONINDEX: 2163.45679
3020 NUM PEAKS: 11
3021 168.10771511057 6496433.0
3022 179.099973270114 8278283.0
3023 229.167859589837 10526266.0
3024 262.165339160395 1570498.0
3025 280.129740627285 26305287.0
3026 325.139799390333 14449217.0
3027 345.202674259083 4725463.0
3028 365.108800101615 4886272.0
3029 368.231052349948 1022917.0
3030 408.151160343815 2970922.0
3031 535.325063070555 1044375.0
3032
3033 NAME: C058
3034 IONMODE: Negative
3035 SPECTRUMTYPE: Centroid
3036 RETENTIONTIME: 337.17
3037 RETENTIONINDEX: 2173.888889
3038 NUM PEAKS: 24
3039 151.068708939346 6326311.0
3040 153.084160420566 38995370.0
3041 166.092091496276 4747014.0
3042 180.106307440027 5615264.0
3043 229.118706822763 16495827.0
3044 242.13894951891 8778723.0
3045 255.098033765529 14728529.0
3046 269.149968297132 9179999.0
3047 294.120309828748 11842528.0
3048 350.134907339258 5788130.0
3049 370.215576228697 1013005.0
3050 393.159839533096 11517444.0
3051 402.183547226062 16054312.0
3052 408.177100815743 8116858.0
3053 409.190112906445 20290463.0
3054 428.239370226939 3789585.0
3055 433.178838799113 7126546.0
3056 458.250083037298 13813998.0
3057 459.251596150511 7135298.0
3058 460.247482293901 5329131.0
3059 474.275259072538 7332554.0
3060 475.272308884899 4386161.0
3061 491.260723228397 15793553.0
3062 503.189317005826 1775627.0
3063
3064 NAME: C088
3065 IONMODE: Negative
3066 SPECTRUMTYPE: Centroid
3067 RETENTIONTIME: 341.62
3068 RETENTIONINDEX: 2201.222222
3069 NUM PEAKS: 16
3070 139.026374001664 418315.0
3071 229.028993244417 1581728.0
3072 308.0661764471 1347319.0
3073 311.124091047552 8045403.0
3074 367.097586611735 892466.0
3075 381.113256909686 832454.0
3076 391.061442625076 352738.0
3077 394.121510882539 7414432.0
3078 398.116541827689 1612937.0
3079 407.091860285456 1403451.0
3080 422.11623890417 813302.0
3081 469.147286445836 845861.0
3082 497.142377565761 760055.0
3083 577.281853552635 1271702.0
3084 587.194299857559 475452.0
3085 588.196225913346 557356.0
3086 2090
3087 NAME: C031 2091 NAME: C031
3088 IONMODE: Negative 2092 IONMODE: Negative
3089 SPECTRUMTYPE: Centroid 2093 SPECTRUMTYPE: Centroid
3090 RETENTIONTIME: 343.13 2094 RETENTIONTIME: 343.13
3125 378.191794242698 7062388.0 2129 378.191794242698 7062388.0
3126 386.21095819071 8210209.0 2130 386.21095819071 8210209.0
3127 405.185483504135 9722900.0 2131 405.185483504135 9722900.0
3128 408.094303631496 1224219.0 2132 408.094303631496 1224219.0
3129 415.227090004689 8222201.0 2133 415.227090004689 8222201.0
3130
3131 NAME: C100
3132 IONMODE: Negative
3133 SPECTRUMTYPE: Centroid
3134 RETENTIONTIME: 345.5
3135 RETENTIONINDEX: 2222.777778
3136 NUM PEAKS: 14
3137 97.0648842103271 6553133.0
3138 151.123001641522 1888355.0
3139 152.107022835787 13320513.0
3140 218.138923152415 143825074.0
3141 223.035256197299 3603345.0
3142 239.084770372489 8464870.0
3143 241.172917841373 2079445.0
3144 242.156980444567 9127389.0
3145 243.160566761435 2019149.0
3146 269.168258128339 8781373.0
3147 271.155371915675 20686894.0
3148 329.134270021151 11444351.0
3149 359.217812274255 4401651.0
3150 421.193522248259 11937431.0
3151
3152 NAME: C053
3153 IONMODE: Negative
3154 SPECTRUMTYPE: Centroid
3155 RETENTIONTIME: 347.17
3156 RETENTIONINDEX: 2232.055556
3157 NUM PEAKS: 25
3158 78.7740869050871 8055691.0
3159 111.080476368988 5488486.0
3160 190.125220022566 24667012.0
3161 211.000521317283 26376725.0
3162 254.973126461213 9040145.0
3163 276.181100160821 3158616.0
3164 297.224735916217 2755542.0
3165 312.084531206027 1423350.0
3166 312.2713039186 592013.0
3167 313.086837264385 17708845.0
3168 316.102625353557 19904204.0
3169 341.286657906166 4779746.0
3170 342.290119654517 1701755.0
3171 354.09487578684 1261620.0
3172 355.095806451485 961943.0
3173 359.298056597227 3820794.0
3174 360.300313452465 1128586.0
3175 373.108218672414 2006290.0
3176 387.14196934508 25541159.0
3177 388.263241644667 4966565.0
3178 390.140585103392 8817823.0
3179 415.154940141313 3558856.0
3180 463.176770947225 14251031.0
3181 487.181910321167 3379363.0
3182 560.229783067744 1188705.0
3183
3184 NAME: C081
3185 IONMODE: Negative
3186 SPECTRUMTYPE: Centroid
3187 RETENTIONTIME: 349.36
3188 RETENTIONINDEX: 2244.222222
3189 NUM PEAKS: 19
3190 160.097248474815 37944961.0
3191 171.139155490584 2825640.0
3192 177.065693459474 4185588.0
3193 183.143591272214 2488306.0
3194 189.053279950108 2951947.0
3195 194.039669362714 575787.0
3196 208.066274604781 7165576.0
3197 210.028966396048 15955907.0
3198 214.144296158427 23882854.0
3199 224.097440461586 20099825.0
3200 286.085578305541 2517939.0
3201 303.210010165036 17594196.0
3202 315.102702049513 52027878.0
3203 356.093441209454 606292.0
3204 373.090226708028 16121827.0
3205 373.125226393284 12553837.0
3206 382.108676128006 666416.0
3207 428.168016595725 3210390.0
3208 490.331197932816 1988457.0
3209 2134
3210 NAME: C023 2135 NAME: C023
3211 IONMODE: Negative 2136 IONMODE: Negative
3212 SPECTRUMTYPE: Centroid 2137 SPECTRUMTYPE: Centroid
3213 RETENTIONTIME: 350.31 2138 RETENTIONTIME: 350.31
3254 459.144017929584 899107.0 2179 459.144017929584 899107.0
3255 502.204686596231 8626039.0 2180 502.204686596231 8626039.0
3256 504.203250053874 3671689.0 2181 504.203250053874 3671689.0
3257 604.221538169222 1054387.0 2182 604.221538169222 1054387.0
3258 605.223365106083 750123.0 2183 605.223365106083 750123.0
3259
3260 NAME: C099
3261 IONMODE: Negative
3262 SPECTRUMTYPE: Centroid
3263 RETENTIONTIME: 352.59
3264 RETENTIONINDEX: 2262.166667
3265 NUM PEAKS: 14
3266 70.065147745459 17506737.0
3267 98.0600973826433 18655906.0
3268 121.076003615197 11472392.0
3269 127.08122939655 19031659.0
3270 128.080789049602 1545113.0
3271 135.055372801214 9335801.0
3272 154.068219859094 15011407.0
3273 183.070703638794 16196165.0
3274 207.094832754429 17043135.0
3275 286.165502497372 13386170.0
3276 295.10317869293 40857729.0
3277 308.124557141883 18264119.0
3278 546.243170847813 2377092.0
3279 547.245146267633 1705141.0
3280
3281 NAME: C049
3282 IONMODE: Negative
3283 SPECTRUMTYPE: Centroid
3284 RETENTIONTIME: 354.08
3285 RETENTIONINDEX: 2270.444444
3286 NUM PEAKS: 27
3287 79.0333583763723 933879.0
3288 138.078754758579 10054939.0
3289 167.075990926035 3811167.0
3290 169.091787625886 1889672.0
3291 198.058222074911 8072127.0
3292 198.09426359244 28423717.0
3293 199.097823737752 3930811.0
3294 212.11010578049 8380712.0
3295 222.11818769099 6822698.0
3296 226.08952822196 10579257.0
3297 228.069035975462 4585986.0
3298 237.068885736725 12061676.0
3299 253.100444224127 11901575.0
3300 260.073776876825 6398577.0
3301 274.128814504016 32798858.0
3302 288.144485209847 15891146.0
3303 291.103927890412 5967014.0
3304 302.160701389649 7593181.0
3305 316.138742759983 59150358.0
3306 317.142650649515 10686027.0
3307 322.140243156254 17689217.0
3308 322.171823918487 582053.0
3309 330.155031394893 30005124.0
3310 365.15800981015 18419308.0
3311 401.154440046834 4281495.0
3312 405.205067808521 15058221.0
3313 521.235678890491 3962549.0
3314
3315 NAME: C044
3316 IONMODE: Negative
3317 SPECTRUMTYPE: Centroid
3318 RETENTIONTIME: 357.7
3319 RETENTIONINDEX: 2290.555556
3320 NUM PEAKS: 29
3321 139.044853486343 11006538.0
3322 155.07608838016 34414806.0
3323 162.127573030538 768810.0
3324 170.050697004869 6553210.0
3325 196.078852767748 5421755.0
3326 220.053575074847 4660152.0
3327 251.084810185094 12666571.0
3328 266.157467848759 4672939.0
3329 275.132474839638 25154951.0
3330 281.075957587188 4276357.0
3331 282.090322153702 4565357.0
3332 306.162806962255 4175630.0
3333 321.127961473115 6788838.0
3334 350.225640874442 2612741.0
3335 351.22873249849 4625144.0
3336 355.114001766988 6930780.0
3337 367.113610644371 3093304.0
3338 378.220980356403 2030506.0
3339 379.223102635378 445243.0
3340 396.213194672075 1863375.0
3341 411.200729887719 13486367.0
3342 412.204022416186 3081525.0
3343 424.208336285112 16179111.0
3344 425.211373182034 4768860.0
3345 438.223912383726 12537361.0
3346 453.243565502489 1186187.0
3347 467.262962248089 3803365.0
3348 468.265027111697 1116445.0
3349 470.250283831051 10438295.0
3350 2184
3351 NAME: C017 2185 NAME: C017
3352 IONMODE: Negative 2186 IONMODE: Negative
3353 SPECTRUMTYPE: Centroid 2187 SPECTRUMTYPE: Centroid
3354 RETENTIONTIME: 363.28 2188 RETENTIONTIME: 363.28
3405 481.194310772398 481103.0 2239 481.194310772398 481103.0
3406 564.229867412985 1096065.0 2240 564.229867412985 1096065.0
3407 565.232671046918 455344.0 2241 565.232671046918 455344.0
3408 566.230541338632 549961.0 2242 566.230541338632 549961.0
3409 2243
3410 NAME: C064
3411 IONMODE: Negative
3412 SPECTRUMTYPE: Centroid
3413 RETENTIONTIME: 375.89
3414 RETENTIONINDEX: 2391.611111
3415 NUM PEAKS: 23
3416 110.047470637892 6642041.0
3417 125.071035021628 16412359.0
3418 126.042376643666 3220270.0
3419 127.050111652578 746803.0
3420 153.066274935992 14420478.0
3421 167.044817615206 3176988.0
3422 185.055118146592 2935718.0
3423 198.081745517786 7677380.0
3424 199.089585363372 39091219.0
3425 205.060889654444 5541461.0
3426 227.085322918536 16631439.0
3427 253.100339408766 6678314.0
3428 279.079307498393 8937829.0
3429 281.095869479174 7222001.0
3430 294.090577567429 1755530.0
3431 313.139310733363 22974826.0
3432 329.134217166591 12952648.0
3433 459.18035104006 33219654.0
3434 460.182138848675 17781509.0
3435 497.260884422652 6067007.0
3436 498.262564521523 1313133.0
3437 499.260123008644 3692578.0
3438 505.299757891437 5825602.0
3439
3440 NAME: C098
3441 IONMODE: Negative
3442 SPECTRUMTYPE: Centroid
3443 RETENTIONTIME: 378.8
3444 RETENTIONINDEX: 2408.641975
3445 NUM PEAKS: 14
3446 100.039301362165 6787840.0
3447 114.091394521632 391776.0
3448 153.10226517404 9828669.0
3449 217.107416723633 692995967.0
3450 240.091570998379 13789282.0
3451 257.099686736348 62987142.0
3452 284.179204089515 3200059.0
3453 295.103222670946 49781248.0
3454 338.287241374565 597080.0
3455 343.204811133265 3797745.0
3456 353.225479189584 11657300.0
3457 367.302078655288 410538.0
3458 625.310229677992 23043046.0
3459 626.306379972348 26032505.0
3460
3461 NAME: C008
3462 IONMODE: Negative
3463 SPECTRUMTYPE: Centroid
3464 RETENTIONTIME: 383.25
3465 RETENTIONINDEX: 2436.111111
3466 NUM PEAKS: 102
3467 78.7781680742475 2556976.0
3468 82.0287864194648 8611959.0
3469 85.0104542195255 4745054.0
3470 92.0495708428228 5241931.0
3471 95.0491933558967 2316015.0
3472 96.0078464060989 4720367.0
3473 99.0260585452107 42333146.0
3474 100.025652771381 2210104.0
3475 100.029460129111 1981052.0
3476 101.005418898448 6144105.0
3477 101.02272083003 3343084.0
3478 106.894747495922 3789804.0
3479 108.892716700199 4700928.0
3480 108.910416566696 4697413.0
3481 110.908317235236 3641673.0
3482 111.026121150586 7898189.0
3483 113.034483087363 1496932.0
3484 116.02876233702 10183471.0
3485 119.015881013881 1977959.0
3486 120.04434550515 4465533.0
3487 125.034561908395 2616569.0
3488 125.041780188163 5642602.0
3489 126.036944910833 5772477.0
3490 128.076372883456 5931740.0
3491 136.941645253989 15500747.0
3492 138.000329453771 4425123.0
3493 138.939672935419 14601520.0
3494 140.065140977456 18496952.0
3495 142.044407303719 9098154.0
3496 144.053483905356 7606120.0
3497 145.067857890803 7879741.0
3498 148.039287263976 7328850.0
3499 153.036553916572 14858551.0
3500 153.047854996355 18125030.0
3501 156.059954180827 5934059.0
3502 159.065697727649 7272776.0
3503 167.06348032557 99885797.0
3504 168.047501694808 12449580.0
3505 168.068381413815 19985484.0
3506 169.042872715042 111801595.0
3507 170.045964437299 9501453.0
3508 170.069851541155 17765150.0
3509 171.039411915043 2980892.0
3510 171.04718236227 9542984.0
3511 177.039637442155 5983921.0
3512 181.042632909891 3502669.0
3513 183.058412555312 14609802.0
3514 184.090614336983 12693765.0
3515 185.073952424469 56878550.0
3516 187.05314814224 24897096.0
3517 187.070922888834 7169841.0
3518 196.065548645302 32801154.0
3519 201.076259513554 6881178.0
3520 202.082996186392 9963473.0
3521 203.091832141757 11700196.0
3522 209.037561708176 19568054.0
3523 215.091944217113 45540404.0
3524 222.057912826487 2321839.0
3525 224.061333736415 316557240.0
3526 225.065854975194 19218426.0
3527 226.057739905584 15581615.0
3528 236.073581688389 2890476.0
3529 241.084284214072 266918712.0
3530 242.082852727802 22182180.0
3531 242.113808861118 31247515.0
3532 243.086918863664 418906552.0
3533 244.087879713351 32875754.0
3534 245.083884694317 34083070.0
3535 245.102418520421 496282494.0
3536 246.086942052118 3927488.0
3537 246.104381502147 46108369.0
3538 247.099256838605 36816530.0
3539 255.098049725945 44949432.0
3540 256.106489502489 8942901.0
3541 257.113614660022 348115589.0
3542 258.111154671539 225329343.0
3543 260.106019952582 13589581.0
3544 271.092946448454 7106328.0
3545 283.092863658205 12296168.0
3546 286.116540700788 28928426.0
3547 299.123756429973 23938922.0
3548 311.123743598071 31911930.0
3549 313.103545925114 15964826.0
3550 314.112019059855 17126844.0
3551 315.119168534318 139091990.0
3552 316.121760954668 27755274.0
3553 317.115671168554 8395068.0
3554 323.124134194834 9863681.0
3555 329.153271349021 8326999.0
3556 337.102993453864 8384083.0
3557 339.1186928632 11546547.0
3558 348.159939085995 19818089.0
3559 356.134585694723 9393398.0
3560 357.165585898507 25573691.0
3561 371.163524965519 21473801.0
3562 386.150201697644 5663547.0
3563 427.153325080958 3790746.0
3564 437.149979973353 2944822.0
3565 517.203234692442 22966974.0
3566 518.205129851345 10282418.0
3567 519.202327050065 5767781.0
3568 535.215134330149 3167063.0
3569
3570 NAME: C077
3571 IONMODE: Negative
3572 SPECTRUMTYPE: Centroid
3573 RETENTIONTIME: 384.44
3574 RETENTIONINDEX: 2443.45679
3575 NUM PEAKS: 20
3576 71.2728199682766 690243.0
3577 144.083825172977 22791648.0
3578 145.085584868091 10775169.0
3579 159.029118165495 19006750.0
3580 186.09429708514 27683952.0
3581 187.097819430438 5619470.0
3582 191.045012850521 3572716.0
3583 208.079707567392 6224957.0
3584 213.068645037431 9480943.0
3585 226.074659898296 4269377.0
3586 238.089508684254 7087054.0
3587 266.084220752262 7559404.0
3588 267.081467889461 11399628.0
3589 285.097047763353 83324362.0
3590 287.094173167403 8817753.0
3591 291.105301556444 3730503.0
3592 301.121049139372 11440949.0
3593 323.112730873395 3185471.0
3594 346.152689497507 11304768.0
3595 399.147566165417 8382476.0
3596
3597 NAME: C119
3598 IONMODE: Negative
3599 SPECTRUMTYPE: Centroid
3600 RETENTIONTIME: 388.27
3601 RETENTIONINDEX: 2467.098765
3602 NUM PEAKS: 12
3603 151.062738788112 405228.0
3604 171.107264123472 16218350.0
3605 223.113496538048 5700802.0
3606 249.080184575449 1056399.0
3607 274.112823212167 4451188.0
3608 290.102562332628 18911225.0
3609 423.183075478976 7354996.0
3610 440.185446124691 7547658.0
3611 473.218853386996 13228642.0
3612 534.322613866403 641497.0
3613 588.296361504491 1081745.0
3614 589.298947021262 918536.0
3615
3616 NAME: C094
3617 IONMODE: Negative
3618 SPECTRUMTYPE: Centroid
3619 RETENTIONTIME: 392.25
3620 RETENTIONINDEX: 2491.666667
3621 NUM PEAKS: 15
3622 123.091713193396 9331796.0
3623 136.112142611326 930399.0
3624 150.091267807806 6505807.0
3625 151.094630290507 820737.0
3626 162.102604363036 2087069.0
3627 177.102240919615 7756816.0
3628 239.15722955249 3978435.0
3629 253.136912578065 19168407.0
3630 266.16820837627 6329752.0
3631 267.152166862044 6873142.0
3632 267.172051642536 1094792.0
3633 356.2181315779 5169791.0
3634 381.201989477535 4815440.0
3635 477.190943977924 2057280.0
3636 620.342154538934 516462.0
3637
3638 NAME: C093
3639 IONMODE: Negative
3640 SPECTRUMTYPE: Centroid
3641 RETENTIONTIME: 402.16
3642 RETENTIONINDEX: 2559.444444
3643 NUM PEAKS: 15
3644 181.09791584724 4671270.0
3645 194.088513591907 8510205.0
3646 237.105496793531 9185006.0
3647 290.124018426868 18037423.0
3648 297.14510163826 12415740.0
3649 298.152749103304 19366264.0
3650 351.165831337034 14527085.0
3651 364.114799953348 6911806.0
3652 371.297884660897 1333404.0
3653 453.180586793223 3124927.0
3654 514.25950041052 3862975.0
3655 527.285566765862 5276925.0
3656 528.287298605431 2691096.0
3657 529.283089162769 1755358.0
3658 593.335948669683 1585406.0
3659
3660 NAME: C124
3661 IONMODE: Negative
3662 SPECTRUMTYPE: Centroid
3663 RETENTIONTIME: 406.62
3664 RETENTIONINDEX: 2590.416667
3665 NUM PEAKS: 11
3666 146.034815129303 1642571.0
3667 245.138408976401 7205285.0
3668 263.160561566297 3236247.0
3669 377.211044319754 5920463.0
3670 485.225233365709 4529433.0
3671 486.226116214397 2803451.0
3672 487.221962439329 2868465.0
3673 500.249086516537 1436498.0
3674 548.301344284282 2131200.0
3675 549.30212851384 6419731.0
3676 563.324377050193 1788549.0
3677
3678 NAME: C083
3679 IONMODE: Negative
3680 SPECTRUMTYPE: Centroid
3681 RETENTIONTIME: 410.03
3682 RETENTIONINDEX: 2616.111111
3683 NUM PEAKS: 18
3684 97.0284758383059 9941295.0
3685 123.044055598299 341206.0
3686 123.055339765145 4016795.0
3687 195.130997182583 6145558.0
3688 215.128346348635 4171289.0
3689 230.154884218055 16894142.0
3690 260.121439764468 8109560.0
3691 261.115917423013 27655957.0
3692 274.112998320524 5652436.0
3693 393.201342023945 2690919.0
3694 407.200296255953 9451579.0
3695 412.135590847225 4748443.0
3696 454.237368579201 7588768.0
3697 457.248140499488 3645203.0
3698 475.188604575789 4858347.0
3699 476.191094732576 1982326.0
3700 502.277109628018 2271104.0
3701 565.262660350661 14070734.0
3702
3703 NAME: C063
3704 IONMODE: Negative
3705 SPECTRUMTYPE: Centroid
3706 RETENTIONTIME: 414.71
3707 RETENTIONINDEX: 2653.253968
3708 NUM PEAKS: 23
3709 70.0651518792199 14286531.0
3710 85.0886109820436 1589349.0
3711 97.0841577295191 4052435.0
3712 99.0916897453027 2302256.0
3713 99.1043050566114 1431854.0
3714 129.138658407123 3380955.0
3715 139.122892868216 3512762.0
3716 233.186511553532 7004608.0
3717 236.032121024127 5476321.0
3718 238.100624225751 10266528.0
3719 259.183366866447 1714760.0
3720 290.244150091492 3752930.0
3721 302.244016475298 1751108.0
3722 311.145904092699 9565768.0
3723 316.260106436587 4992950.0
3724 322.140207310706 7576712.0
3725 322.194565513736 2651220.0
3726 354.113329972186 1201190.0
3727 414.134721715799 583952.0
3728 475.349884234328 1296007.0
3729 509.261571226483 4248609.0
3730 524.28625674108 8927420.0
3731 525.286704702442 4720664.0
3732
3733 NAME: C035 2244 NAME: C035
3734 IONMODE: Negative 2245 IONMODE: Negative
3735 SPECTRUMTYPE: Centroid 2246 SPECTRUMTYPE: Centroid
3736 RETENTIONTIME: 419.04 2247 RETENTIONTIME: 419.04
3737 RETENTIONINDEX: 2687.619048 2248 RETENTIONINDEX: 2687.619048
3903 330.227101851677 22295674.0 2414 330.227101851677 22295674.0
3904 331.221579609236 22559073.0 2415 331.221579609236 22559073.0
3905 346.258691633891 7261684.0 2416 346.258691633891 7261684.0
3906 347.253540501442 2643142.0 2417 347.253540501442 2643142.0
3907 2418
3908 NAME: C097
3909 IONMODE: Negative
3910 SPECTRUMTYPE: Centroid
3911 RETENTIONTIME: 426.36
3912 RETENTIONINDEX: 2750.526316
3913 NUM PEAKS: 14
3914 73.2740508273641 660725.0
3915 79.9256257432816 21946774.0
3916 81.0447690745025 14486428.0
3917 81.9236276834447 22655419.0
3918 136.941717818643 60109846.0
3919 138.93972685962 57371725.0
3920 181.085626973342 13518254.0
3921 275.13262227526 34015718.0
3922 294.106720451328 9833144.0
3923 326.134995342443 36837919.0
3924 398.116187919217 8154356.0
3925 467.195271127506 9187412.0
3926 493.199529438422 6538332.0
3927 494.203004520425 7092132.0
3928
3929 NAME: C076
3930 IONMODE: Negative
3931 SPECTRUMTYPE: Centroid
3932 RETENTIONTIME: 428.31
3933 RETENTIONINDEX: 2767.631579
3934 NUM PEAKS: 20
3935 78.9178391620748 27172696.0
3936 149.023278806857 11290727.0
3937 211.000595262424 25147857.0
3938 227.032123848926 23161219.0
3939 239.055295256251 6339160.0
3940 270.110326645656 11649153.0
3941 293.102658860494 24534157.0
3942 308.125938697376 41338651.0
3943 309.128619076009 9724743.0
3944 373.090233719639 7444260.0
3945 373.125005694078 6181514.0
3946 399.328299248755 1785560.0
3947 407.091832239789 1782062.0
3948 429.152039224628 6968152.0
3949 433.208165928489 8238778.0
3950 434.209578326242 13520716.0
3951 497.1425744092 3118350.0
3952 534.220174488574 5121833.0
3953 535.197662257465 6953222.0
3954 536.199581454248 7086890.0
3955
3956 NAME: C030 2419 NAME: C030
3957 IONMODE: Negative 2420 IONMODE: Negative
3958 SPECTRUMTYPE: Centroid 2421 SPECTRUMTYPE: Centroid
3959 RETENTIONTIME: 429.44 2422 RETENTIONTIME: 429.44
3960 RETENTIONINDEX: 2777.54386 2423 RETENTIONINDEX: 2777.54386
3995 464.17694772706 3514790.0 2458 464.17694772706 3514790.0
3996 533.219885049753 5925076.0 2459 533.219885049753 5925076.0
3997 537.196467484454 1477548.0 2460 537.196467484454 1477548.0
3998 616.232702617502 612011.0 2461 616.232702617502 612011.0
3999 2462
4000 NAME: C118
4001 IONMODE: Negative
4002 SPECTRUMTYPE: Centroid
4003 RETENTIONTIME: 437.46
4004 RETENTIONINDEX: 2853.529412
4005 NUM PEAKS: 12
4006 80.0620982868256 3762478.0
4007 110.060092440169 5253700.0
4008 213.115763347016 6675639.0
4009 270.127057063631 11670519.0
4010 298.129112627451 5063929.0
4011 314.144014713542 15443451.0
4012 330.155058551342 24985986.0
4013 382.197118737522 5348940.0
4014 471.262541764786 1453873.0
4015 529.287433807079 3207396.0
4016 538.251019319035 7355651.0
4017 539.252681163123 8707385.0
4018
4019 NAME: C126
4020 IONMODE: Negative
4021 SPECTRUMTYPE: Centroid
4022 RETENTIONTIME: 440.77
4023 RETENTIONINDEX: 2885.980392
4024 NUM PEAKS: 11
4025 93.0573566868734 5056507.0
4026 104.049548354249 7206660.0
4027 109.064825570733 3171509.0
4028 123.067874118864 4020502.0
4029 131.076026122963 16987943.0
4030 133.064578600476 6302737.0
4031 133.076096985488 6728839.0
4032 142.122590204459 873953.0
4033 173.086740257926 26631231.0
4034 173.119725268594 1608766.0
4035 228.10734502194 6741313.0
4036
4037 NAME: C038 2463 NAME: C038
4038 IONMODE: Negative 2464 IONMODE: Negative
4039 SPECTRUMTYPE: Centroid 2465 SPECTRUMTYPE: Centroid
4040 RETENTIONTIME: 442.98 2466 RETENTIONTIME: 442.98
4041 RETENTIONINDEX: 2907.222222 2467 RETENTIONINDEX: 2907.222222
4071 484.280021734427 3011739.0 2497 484.280021734427 3011739.0
4072 552.348366341111 2284701.0 2498 552.348366341111 2284701.0
4073 566.351974463013 2747288.0 2499 566.351974463013 2747288.0
4074 567.27727231121 4861778.0 2500 567.27727231121 4861778.0
4075 568.279454709462 3420002.0 2501 568.279454709462 3420002.0
4076
4077 NAME: C080
4078 IONMODE: Negative
4079 SPECTRUMTYPE: Centroid
4080 RETENTIONTIME: 444.54
4081 RETENTIONINDEX: 2921.666667
4082 NUM PEAKS: 19
4083 97.064882695613 7759225.0
4084 122.060022196702 6683662.0
4085 132.088830886961 3942379.0
4086 144.092724964245 8101446.0
4087 146.104495993783 3472368.0
4088 146.108998642598 5275581.0
4089 157.100681828941 15466323.0
4090 221.135677106848 6493484.0
4091 247.24204361769 5684100.0
4092 276.177865935715 11516082.0
4093 277.161848392472 6359494.0
4094 355.21145449642 1945523.0
4095 366.203075648963 4259770.0
4096 367.21156788675 4834371.0
4097 386.251418409681 3937778.0
4098 394.23045634644 2615090.0
4099 477.303366918412 2936056.0
4100 483.27763765454 1865978.0
4101 640.383797316019 1425641.0
4102
4103 NAME: C136
4104 IONMODE: Negative
4105 SPECTRUMTYPE: Centroid
4106 RETENTIONTIME: 450.95
4107 RETENTIONINDEX: 2981.018519
4108 NUM PEAKS: 10
4109 195.029127744232 4137455.0
4110 345.115830011408 4564610.0
4111 382.974093754219 3025122.0
4112 388.003172377034 4545808.0
4113 418.105103772977 4644631.0
4114 474.285607584816 4511747.0
4115 475.288712499191 1535418.0
4116 489.055548322874 5283209.0
4117 498.22907463974 2737848.0
4118 564.336998356233 2462236.0
4119
4120 NAME: C117
4121 IONMODE: Negative
4122 SPECTRUMTYPE: Centroid
4123 RETENTIONTIME: 453.27
4124 RETENTIONINDEX: 3002.647059
4125 NUM PEAKS: 12
4126 160.112030418585 1691561.0
4127 226.15892382693 1157880.0
4128 271.027313534797 2359003.0
4129 288.177752798207 1480860.0
4130 289.161669617091 9649483.0
4131 325.020625386455 4591010.0
4132 336.199147768264 2324666.0
4133 346.219163891658 4012605.0
4134 521.057626421782 4896074.0
4135 565.339246900235 2425322.0
4136 567.354899719179 2145809.0
4137 568.351508390526 1214396.0
4138
4139 NAME: C125
4140 IONMODE: Negative
4141 SPECTRUMTYPE: Centroid
4142 RETENTIONTIME: 455.05
4143 RETENTIONINDEX: 3020.098039
4144 NUM PEAKS: 11
4145 306.188590632596 4955367.0
4146 307.191832235754 659769.0
4147 308.204377663171 840545.0
4148 345.04614255835 6228831.0
4149 371.297931031692 6038562.0
4150 378.227557177333 4391519.0
4151 379.230376184242 823447.0
4152 380.243191751243 1586014.0
4153 385.313310945703 427304.0
4154 610.132186594456 4261169.0
4155 611.339308909797 1250854.0
4156
4157 NAME: C112
4158 IONMODE: Negative
4159 SPECTRUMTYPE: Centroid
4160 RETENTIONTIME: 462.15
4161 RETENTIONINDEX: 3089.705882
4162 NUM PEAKS: 12
4163 127.086615974338 1957601.0
4164 134.096394685042 5925608.0
4165 140.106989546714 5609300.0
4166 321.198876500928 1169580.0
4167 328.03532937693 56080642.0
4168 488.213781434083 6162748.0
4169 525.292961384581 4334251.0
4170 526.296041167189 1715835.0
4171 640.340180111207 1576630.0
4172 641.341574856637 754430.0
4173 655.364013902467 1617432.0
4174 656.364838667487 794847.0
4175 2502
4176 NAME: C026 2503 NAME: C026
4177 IONMODE: Negative 2504 IONMODE: Negative
4178 SPECTRUMTYPE: Centroid 2505 SPECTRUMTYPE: Centroid
4179 RETENTIONTIME: 466.68 2506 RETENTIONTIME: 466.68
4354 444.37413582235 6464131.0 2681 444.37413582235 6464131.0
4355 458.394395914106 33036024.0 2682 458.394395914106 33036024.0
4356 459.396960465854 12742119.0 2683 459.396960465854 12742119.0
4357 460.400687283673 1861667.0 2684 460.400687283673 1861667.0
4358 2685
4359 NAME: C013
4360 IONMODE: Negative
4361 SPECTRUMTYPE: Centroid
4362 RETENTIONTIME: 471.03
4363 RETENTIONINDEX: 3168.684211
4364 NUM PEAKS: 55
4365 78.0419730877832 2368518.0
4366 78.0464517452347 27659608.0
4367 80.0575686138474 4852405.0
4368 80.0620726266786 4335717.0
4369 82.077723849543 3241627.0
4370 84.0889032082991 2934749.0
4371 85.1012327448111 8558262.0
4372 92.0621020014837 11793478.0
4373 96.0889143149327 18526121.0
4374 98.1045714716139 4956771.0
4375 112.120196247652 2328365.0
4376 118.073209605885 6628830.0
4377 124.120146441277 10267058.0
4378 125.132492269073 14066785.0
4379 127.057380136281 12437446.0
4380 130.080821990819 8893887.0
4381 134.108970068474 12657216.0
4382 139.148071045442 3719823.0
4383 141.070083319782 9973131.0
4384 144.093492865764 5476298.0
4385 148.120067269518 10514748.0
4386 151.057275342057 8171723.0
4387 155.087332200892 36078426.0
4388 156.092934927972 5701562.0
4389 160.039216264642 6051499.0
4390 168.096079823693 12854502.0
4391 170.108456088609 2102886.0
4392 172.120083708266 5486472.0
4393 172.124571647352 4753634.0
4394 194.197954365635 1845731.0
4395 207.101729466849 212452545.0
4396 209.135564514886 2376859.0
4397 222.094125600635 10427549.0
4398 228.187305885476 10580455.0
4399 235.151268874707 6223489.0
4400 242.19810450196 1584414.0
4401 257.217653559754 1323921.0
4402 264.10498266712 7730254.0
4403 286.129147867981 12690420.0
4404 297.257846347009 7339027.0
4405 300.280767325326 2056178.0
4406 303.213698613085 7998748.0
4407 311.273627575072 8091654.0
4408 312.277993856253 1416664.0
4409 313.053036971607 25723968.0
4410 314.296557915216 11593408.0
4411 345.260912454812 10465506.0
4412 353.320009154806 61523306.0
4413 355.326724319955 3463336.0
4414 357.136488012862 9980274.0
4415 416.346688843113 1895680.0
4416 430.361629333123 1348470.0
4417 457.382680900654 882862.0
4418 624.30876303981 31553514.0
4419 626.306607666438 7713203.0
4420
4421 NAME: C034 2686 NAME: C034
4422 IONMODE: Negative 2687 IONMODE: Negative
4423 SPECTRUMTYPE: Centroid 2688 SPECTRUMTYPE: Centroid
4424 RETENTIONTIME: 472.04 2689 RETENTIONTIME: 472.04
4425 RETENTIONINDEX: 3177.54386 2690 RETENTIONINDEX: 3177.54386
4493 637.272297794106 1540253.0 2758 637.272297794106 1540253.0
4494 652.303888309006 6730465.0 2759 652.303888309006 6730465.0
4495 653.306439891693 3895432.0 2760 653.306439891693 3895432.0
4496 654.302726532633 876671.0 2761 654.302726532633 876671.0
4497 666.319802928903 1899563.0 2762 666.319802928903 1899563.0
4498
4499 NAME: C055
4500 IONMODE: Negative
4501 SPECTRUMTYPE: Centroid
4502 RETENTIONTIME: 473.82
4503 RETENTIONINDEX: 3193.157895
4504 NUM PEAKS: 24
4505 92.9922978499412 6512163.0
4506 94.0413515845974 46654542.0
4507 94.9892778931165 2712944.0
4508 109.028434824661 7909654.0
4509 156.058891215086 6419551.0
4510 166.097410126541 3793578.0
4511 192.112944769181 6120142.0
4512 211.148234033114 5457045.0
4513 222.08296718132 27025996.0
4514 239.179381545031 4075285.0
4515 253.193936151081 4727444.0
4516 261.097408384588 10454847.0
4517 297.098981157052 3951173.0
4518 312.144698418701 15636203.0
4519 327.035264329923 197898172.0
4520 343.014408028952 36935090.0
4521 352.139740913443 12236851.0
4522 430.189543517952 4513477.0
4523 434.184697434524 9576420.0
4524 441.355201665357 1155565.0
4525 446.184986515785 8525542.0
4526 549.162756678039 83551924.0
4527 563.14423712427 39357053.0
4528 565.251785826221 8348488.0
4529
4530 NAME: C071
4531 IONMODE: Negative
4532 SPECTRUMTYPE: Centroid
4533 RETENTIONTIME: 473.86
4534 RETENTIONINDEX: 3193.508772
4535 NUM PEAKS: 20
4536 139.056559045786 11826127.0
4537 144.053484575745 8030640.0
4538 144.083838926385 64503030.0
4539 150.05477734813 9444634.0
4540 172.07870441951 7383525.0
4541 196.078869701584 19477138.0
4542 208.078887946359 5638224.0
4543 225.057471039832 7650479.0
4544 241.107687150011 11119566.0
4545 254.102834179069 6494174.0
4546 284.149868766456 8987732.0
4547 298.129062422931 6674891.0
4548 328.139645903367 20385680.0
4549 383.152718418744 12876923.0
4550 397.131469373791 1134861.0
4551 403.196477437334 9888976.0
4552 416.173485345877 9096577.0
4553 536.234520792341 5463891.0
4554 564.250112722296 9357882.0
4555 667.322108710153 1172389.0
4556 2763
4557 NAME: C036 2764 NAME: C036
4558 IONMODE: Negative 2765 IONMODE: Negative
4559 SPECTRUMTYPE: Centroid 2766 SPECTRUMTYPE: Centroid
4560 RETENTIONTIME: 475.39 2767 RETENTIONTIME: 475.39
4639 408.329164396672 436036.0 2846 408.329164396672 436036.0
4640 503.107984232703 8240469.0 2847 503.107984232703 8240469.0
4641 576.519464198185 921322.0 2848 576.519464198185 921322.0
4642 577.52028426797 362736.0 2849 577.52028426797 362736.0
4643 2850
4644 NAME: C067
4645 IONMODE: Negative
4646 SPECTRUMTYPE: Centroid
4647 RETENTIONTIME: 684.51
4648 RETENTIONINDEX: 4124.732143
4649 NUM PEAKS: 21
4650 81.0335203850296 1460702.0
4651 93.033536871228 2284617.0
4652 93.9412966700854 2338916.0
4653 94.9314184392123 2260234.0
4654 95.0447098200815 2480617.0
4655 95.9392715610367 2284886.0
4656 106.949079738401 1553793.0
4657 108.947125146923 1720800.0
4658 121.0649159937 3374518.0
4659 122.962717773824 2670906.0
4660 163.038961863126 1327490.0
4661 181.064459398523 1622822.0
4662 198.975569379888 1475051.0
4663 200.973172007118 1464828.0
4664 222.082872752546 6963479.0
4665 223.081161600819 4844790.0
4666 239.094727098375 16665580.0
4667 240.093990177114 1919568.0
4668 249.862570522753 1503955.0
4669 253.858455061308 1500931.0
4670 278.883962160433 1874928.0
4671
4672 NAME: C120 2851 NAME: C120
4673 IONMODE: Negative 2852 IONMODE: Negative
4674 SPECTRUMTYPE: Centroid 2853 SPECTRUMTYPE: Centroid
4675 RETENTIONTIME: 685.09 2854 RETENTIONTIME: 685.09
4676 RETENTIONINDEX: 4126.458333 2855 RETENTIONINDEX: 4126.458333
4684 131.085664276014 3224819.0 2863 131.085664276014 3224819.0
4685 151.057109467382 1307911.0 2864 151.057109467382 1307911.0
4686 152.061836547775 1997804.0 2865 152.061836547775 1997804.0
4687 165.069686482543 3244386.0 2866 165.069686482543 3244386.0
4688 167.085333294048 2425647.0 2867 167.085333294048 2425647.0
4689
4690 NAME: C111
4691 IONMODE: Negative
4692 SPECTRUMTYPE: Centroid
4693 RETENTIONTIME: 686.08
4694 RETENTIONINDEX: 4129.404762
4695 NUM PEAKS: 12
4696 74.0150902037221 2372182.0
4697 104.025649684714 4604862.0
4698 106.041333481647 2081202.0
4699 118.94907868238 1720480.0
4700 120.947014116342 1853520.0
4701 121.101146087125 2482878.0
4702 128.002386736237 1919409.0
4703 132.056801528299 3996546.0
4704 136.088272058005 1945447.0
4705 167.033925111284 1881261.0
4706 175.039293955064 16605057.0
4707 384.95306345004 1393493.0
4708
4709 NAME: C068
4710 IONMODE: Negative
4711 SPECTRUMTYPE: Centroid
4712 RETENTIONTIME: 686.11
4713 RETENTIONINDEX: 4129.494048
4714 NUM PEAKS: 21
4715 92.9335116983518 1882828.0
4716 98.0362667219865 3093224.0
4717 104.062092290839 35409215.0
4718 107.085523385974 2557653.0
4719 108.05698823422 1567574.0
4720 109.028423948016 2007820.0
4721 116.062394691874 4440958.0
4722 120.057066344741 2651812.0
4723 120.964743558884 2061627.0
4724 120.977103732506 5789497.0
4725 126.046412360448 1515452.0
4726 139.054661751527 2909359.0
4727 154.077930855696 4129252.0
4728 162.969598708398 15733275.0
4729 178.077639167684 2811466.0
4730 200.873003176676 1805452.0
4731 241.091548794114 4285833.0
4732 279.07176813553 11296950.0
4733 357.066408431597 18015931.0
4734 371.118984650926 2329755.0
4735 373.020013834348 1334420.0
4736
4737 NAME: C089
4738 IONMODE: Negative
4739 SPECTRUMTYPE: Centroid
4740 RETENTIONTIME: 686.47
4741 RETENTIONINDEX: 4130.565476
4742 NUM PEAKS: 15
4743 73.0284065910991 1553911.0
4744 91.0542491634563 39834962.0
4745 99.0440512877521 1974452.0
4746 114.067538309222 1780826.0
4747 119.032003268802 3136670.0
4748 179.964012974766 2047087.0
4749 192.000472916517 8505154.0
4750 192.980160208434 26226012.0
4751 212.082902399792 1176924.0
4752 212.987529653552 3976613.0
4753 223.096869312418 3614266.0
4754 228.038858506245 2980012.0
4755 268.978451068759 12366946.0
4756 268.995660065308 11620445.0
4757 504.108037677207 1628450.0
4758 2868
4759 NAME: C028 2869 NAME: C028
4760 IONMODE: Negative 2870 IONMODE: Negative
4761 SPECTRUMTYPE: Centroid 2871 SPECTRUMTYPE: Centroid
4762 RETENTIONTIME: 686.64 2872 RETENTIONTIME: 686.64
4832 297.079403794841 2265634.0 2942 297.079403794841 2265634.0
4833 298.934550867121 1902191.0 2943 298.934550867121 1902191.0
4834 328.980928284848 2078425.0 2944 328.980928284848 2078425.0
4835 330.960641905517 2496978.0 2945 330.960641905517 2496978.0
4836 372.953096157169 1698848.0 2946 372.953096157169 1698848.0
4837
4838 NAME: C059
4839 IONMODE: Negative
4840 SPECTRUMTYPE: Centroid
4841 RETENTIONTIME: 687.19
4842 RETENTIONINDEX: 4132.708333
4843 NUM PEAKS: 23
4844 80.0620765354967 1367388.0
4845 136.065044831382 2383108.0
4846 165.018522207578 1490579.0
4847 177.054850582306 1715492.0
4848 197.0447348755 2257945.0
4849 247.009386724864 1552302.0
4850 254.016874895688 1680817.0
4851 255.065676926338 1971410.0
4852 269.065487974181 2117450.0
4853 309.025048240716 1629353.0
4854 314.054793002073 1453078.0
4855 325.020655205337 2109865.0
4856 386.023578798336 1586400.0
4857 388.999407801019 1970353.0
4858 402.125119059459 1757033.0
4859 418.104755720276 1979130.0
4860 429.15842393457 2365155.0
4861 432.085818745259 1605699.0
4862 447.038666154564 1675692.0
4863 492.123604610037 2835309.0
4864 521.057525769865 1895316.0
4865 537.108203290775 2083922.0
4866 639.163320546658 1667646.0
4867
4868 NAME: C054
4869 IONMODE: Negative
4870 SPECTRUMTYPE: Centroid
4871 RETENTIONTIME: 687.37
4872 RETENTIONINDEX: 4133.244048
4873 NUM PEAKS: 24
4874 88.987346245026 1186166.0
4875 105.065429760759 3295402.0
4876 135.062506582903 9834654.0
4877 176.985221859239 10892050.0
4878 191.00079976571 20303795.0
4879 193.049676903945 31852285.0
4880 207.032249954825 118784503.0
4881 207.101729599246 31783475.0
4882 211.060284722898 40766117.0
4883 223.063767336705 22150396.0
4884 225.05913049841 3018417.0
4885 234.972703586346 1989866.0
4886 266.999139053353 60229857.0
4887 267.998244494498 14358288.0
4888 324.986289945575 15633032.0
4889 326.965482601009 6628731.0
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4892 342.017560119586 9402585.0
4893 355.069651378091 43963691.0
4894 356.069656449758 14891739.0
4895 359.027869249217 19947604.0
4896 400.984556846997 4570748.0
4897 415.036378614299 8092242.0
4898 2947
4899 NAME: C018 2948 NAME: C018
4900 IONMODE: Negative 2949 IONMODE: Negative
4901 SPECTRUMTYPE: Centroid 2950 SPECTRUMTYPE: Centroid
4902 RETENTIONTIME: 687.52 2951 RETENTIONTIME: 687.52
5015 563.144239233773 12735845.0 3064 563.144239233773 12735845.0
5016 624.183209223215 7134906.0 3065 624.183209223215 7134906.0
5017 637.164550513183 3866368.0 3066 637.164550513183 3866368.0
5018 698.205944560218 1919968.0 3067 698.205944560218 1919968.0
5019 3068
5020 NAME: C065
5021 IONMODE: Negative
5022 SPECTRUMTYPE: Centroid
5023 RETENTIONTIME: 687.85
5024 RETENTIONINDEX: 4134.672619
5025 NUM PEAKS: 22
5026 149.078050198602 13785551.0
5027 179.001079202526 15895715.0
5028 191.037450977787 6425748.0
5029 208.031533225641 50206470.0
5030 209.047732156056 2402702.0
5031 224.063049376575 5028073.0
5032 237.079282533047 3254126.0
5033 249.987809880519 7068049.0
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5036 251.00396611366 4712547.0
5037 252.983678728064 24136227.0
5038 267.016209949758 5864415.0
5039 283.063228005498 1245664.0
5040 285.04434812945 5580645.0
5041 285.079068565003 8168809.0
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5044 343.014343300482 13057700.0
5045 343.066328014548 11668807.0
5046 344.014693258176 2143320.0
5047 400.005631091464 1275209.0
5048
5049 NAME: C020 3069 NAME: C020
5050 IONMODE: Negative 3070 IONMODE: Negative
5051 SPECTRUMTYPE: Centroid 3071 SPECTRUMTYPE: Centroid
5052 RETENTIONTIME: 687.99 3072 RETENTIONTIME: 687.99
5053 RETENTIONINDEX: 4135.089286 3073 RETENTIONINDEX: 4135.089286
5093 552.160354111203 1673065.0 3113 552.160354111203 1673065.0
5094 565.143723544965 3485979.0 3114 565.143723544965 3485979.0
5095 610.132183060405 1997085.0 3115 610.132183060405 1997085.0
5096 625.181479977537 3872339.0 3116 625.181479977537 3872339.0
5097 697.202597429349 2820429.0 3117 697.202597429349 2820429.0
5098
5099 NAME: C019
5100 IONMODE: Negative
5101 SPECTRUMTYPE: Centroid
5102 RETENTIONTIME: 688.11
5103 RETENTIONINDEX: 4135.446429
5104 NUM PEAKS: 45
5105 70.261357375322 1769331.0
5106 82.0777101637279 1721684.0
5107 92.0256956423549 1063403.0
5108 104.057597689888 2564581.0
5109 106.07773010104 1697865.0
5110 118.073139793174 3070732.0
5111 135.080430341161 1465718.0
5112 144.946939559008 1208427.0
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5114 164.985419247789 16217649.0
5115 179.033979756352 10865004.0
5116 180.980322946522 4830502.0
5117 191.070496682473 3188459.0
5118 192.078428243192 3993484.0
5119 194.04893073403 5942766.0
5120 195.046783458568 4544081.0
5121 211.026857856803 2083491.0
5122 213.039588698474 3950087.0
5123 213.998834302427 1664182.0
5124 248.988380501455 23053112.0
5125 251.037178293 10860752.0
5126 265.054817014529 3722747.0
5127 265.089588392487 3283162.0
5128 283.099929585291 13668779.0
5129 313.053040045895 8388200.0
5130 329.031653006854 6682061.0
5131 341.157248840923 18181095.0
5132 385.022947628725 6484159.0
5133 399.075287615392 4270821.0
5134 401.053681557414 30562249.0
5135 401.124275228471 4559258.0
5136 403.051400482668 5874830.0
5137 415.106669687654 54985895.0
5138 416.107049345269 18386437.0
5139 417.104122333661 8837789.0
5140 476.073864807294 4515967.0
5141 489.124198650628 43332063.0
5142 535.10922525834 9870959.0
5143 536.110887614382 4207959.0
5144 550.163296442538 12203065.0
5145 551.161445828019 6205283.0
5146 564.146181690587 6031009.0
5147 609.130287444605 3608658.0
5148 623.183150220198 13681871.0
5149 638.166995588673 2404616.0
5150