--- a/test-data/test2_fill_xcms_2.msp	Thu May 30 14:52:18 2024 +0000
+++ b/test-data/test2_fill_xcms_2.msp	Thu Jun 19 07:59:13 2025 +0000
@@ -1,11378 +1,11593 @@
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+NAME:C051
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+NAME:C052
+IONMODE:Negative
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+NAME:C053
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+NAME:C058
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 Num Peaks:13
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-649.2506 1203373
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+NAME:C063
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+NAME:C064
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+NAME:C065
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+NAME:C066
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 NAME:C067
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:38.91
-Num Peaks:12
-203.1069 53496806
-174.9702 14921503
-133.0974 6220997
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 NAME:C068
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:39.11
-Num Peaks:12
-389.1365 17914530
-314.7798 14925495
-383.1163 14155310
-132.9874 6185472
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 NAME:C069
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:595.51
-Num Peaks:12
-358.3683 2228258
-241.1402 1914790
-253.253 740349
-372.2598 699113
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 NAME:C070
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:562.56
-Num Peaks:12
-256.2639 25813175
-257.2672 3943664
-284.2863 3833370
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 NAME:C071
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:425.4
-Num Peaks:12
-287.1475 18841908
-337.2377 5714822
-359.2203 3261258
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 NAME:C072
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:430.63
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 Num Peaks:12
-475.365 6098830
-476.3685 1777964
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 NAME:C073
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:503.72
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 Num Peaks:12
-429.3191 13264596
-385.2929 4608981
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 NAME:C074
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:518.96
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 Num Peaks:12
-310.1624 170655153
-310.6641 53773566
-1075.1965 16288822
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 NAME:C075
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:487.97
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 Num Peaks:12
-806.5692 30129083
-483.3646 26217850
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 NAME:C076
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:381.92
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 Num Peaks:12
-430.2956 5626496
-448.3063 4250716
-412.285 3793773
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 NAME:C077
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:380.78
+RETENTIONTIME:571.31
 Num Peaks:12
-389.163 2721246
-151.0756 2125724
-626.3534 1619812
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 NAME:C078
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:407.77
+RETENTIONTIME:569.08
 Num Peaks:12
-432.3113 46034005
-450.322 16527958
-416.3075 2485270
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 NAME:C079
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:407.86
+RETENTIONTIME:456.97
 Num Peaks:12
-737.6758 4550551
-313.2378 4522440
-223.0969 2326897
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 NAME:C080
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:34.07
-Num Peaks:11
-110.0089 2308034
-151.0355 1834606
-128.0195 986600
-288.9225 430015
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 NAME:C081
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:41.27
-Num Peaks:11
-120.0746 41624002
-205.0975 29632106
-175.0481 23014445
-257.1728 1528271
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 NAME:C082
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:38.52
-Num Peaks:11
-320.9494 4298886
-164.0685 3689100
-616.5982 3379621
-318.908 2889470
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 NAME:C083
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:37.09
-Num Peaks:11
-442.723 11905041
-226.9519 11023433
-134.0191 2655037
-404.8218 2108834
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-336.8345 1728608
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 NAME:C084
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:552.98
-Num Peaks:11
-358.1753 19061625
-172.9567 16261218
-350.178 6044559
-351.1814 1029031
-309.1515 976943
-352.1784 632822
-348.1828 303061
-354.174 182358
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+1069.717 3591479
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+1215.7986 1333785
+311.6657 704288
+1207.3173 629863
+1051.7485 372124
 
 NAME:C085
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:568.93
-Num Peaks:11
-358.2442 95143929
-234.1323 53189021
-358.7459 40966961
-234.634 12390363
-477.2516 10118466
-426.2306 4270374
-233.1347 2844297
-254.6457 1642298
-379.2592 1060594
-687.5227 749478
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+RETENTIONTIME:384.11
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+432.3113 5299484
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+545.2686 268037
+335.2432 162482
+246.1526 146806
+234.094 120026
+89.0387 67454
 
 NAME:C086
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:543.57
+RETENTIONTIME:36.81
 Num Peaks:11
-508.377 18087444
-383.1672 7948850
-384.1706 1728132
-329.2478 1715380
-269.1 1539349
-413.3055 1095453
-381.1719 391402
-330.2513 356087
-414.3088 324523
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+808.5344 1610882
+690.5749 765647
+512.8896 647976
+620.7573 516829
+692.5272 290826
 
 NAME:C087
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
+RETENTIONTIME:555.63
+Num Peaks:11
+270.2302 14184196
+286.2295 2844160
+271.2335 1316778
+213.1641 885701
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+157.1015 329026
+677.4801 258909
+171.1171 250127
+227.1798 169688
+107.0857 125433
+
+NAME:C088
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:553.13
+Num Peaks:11
+804.5511 20513361
+358.1753 19781097
+172.9567 17126534
+350.178 6106880
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+368.1886 98746
+
+NAME:C089
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:465.87
+Num Peaks:11
+504.3094 15708076
+149.0236 13763580
+505.3127 4084509
+1030.6331 3491497
+1043.1354 1763837
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+1032.1374 907753
+1174.2519 696036
+352.1938 686229
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+
+NAME:C090
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:446.64
+Num Peaks:11
+357.2791 34415925
+376.2931 1422746
+105.0701 1237272
+234.1623 475260
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+276.1276 68347
+235.571 67415
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+339.1231 59319
+297.1853 49592
+
+NAME:C091
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
 RETENTIONTIME:429.42
 Num Peaks:11
-357.2039 2391117
-187.1121 1548047
-256.264 1386707
-307.2483 793807
-510.3199 698470
-254.9947 510715
-548.2236 478679
-358.2075 195877
-374.0634 170278
-530.2123 59267
-188.1154 43851
-
-NAME:C088
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:422.73
-Num Peaks:11
-210.121 2232439
-358.2824 1645947
-252.1316 1517488
-412.3062 1207575
-172.1699 734622
-375.2897 695606
-269.1389 640714
-660.3746 279577
-173.0488 251894
-310.1806 119440
-259.1908 46436
-
-NAME:C089
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:467.28
-Num Peaks:11
-149.0236 13475016
-415.2111 6946215
-393.2202 3717128
-200.2013 2083609
-1056.1427 1568794
-395.2205 1048869
-237.1489 277318
-1070.1521 232182
-433.3228 230555
-973.6238 145302
-452.0164 37450
-
-NAME:C090
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:449.8
-Num Peaks:11
-115.0545 1136091
-359.2212 629569
-355.2635 507060
-434.3268 445523
-165.1277 306697
-409.3428 237102
-357.2656 236595
-365.2901 234533
-620.2639 187616
-413.3055 90065
-435.3307 66874
-
-NAME:C091
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:447.15
-Num Peaks:11
-555.2931 1495377
-539.2112 1166012
-454.3297 1038745
-573.3041 785573
-440.3376 705371
-556.2966 378256
-540.2148 270158
-227.1828 213370
-616.3326 125068
-229.1955 66120
-425.2518 47459
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+256.264 1399011
+510.3199 746102
+548.2236 523462
+426.9333 414371
+358.2075 223393
+430.9275 55593
+461.9255 49377
 
 NAME:C092
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:442.58
+RETENTIONTIME:428.21
 Num Peaks:11
-295.1908 1568484
-510.3393 597971
-561.2861 443288
-249.1102 427534
-560.2827 335037
-199.9757 284225
-318.3006 247940
-535.3215 181694
-562.2891 90210
-314.2234 89808
-584.283 47867
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+251.133 285934
+249.0811 161851
+261.1175 139154
+517.313 128531
+390.1213 76640
 
 NAME:C093
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:506.85
+RETENTIONTIME:507.36
 Num Peaks:11
-507.3301 3388515
-485.348 1425560
-433.2568 697984
-486.3515 373249
-591.3184 300384
-226.1594 291437
-411.3222 169503
-389.2303 165754
-384.2749 165519
-270.1374 163320
-434.26 66372
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+305.269 711766
+268.264 658819
+581.1835 478967
+574.3871 390145
+643.1047 135066
+415.1145 68205
 
 NAME:C094
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:513.49
+RETENTIONTIME:490.73
 Num Peaks:11
-484.3311 2112933
-534.2289 825941
-269.9829 693646
-342.3086 357036
-504.3072 342950
-309.6523 294882
-536.2447 237579
-213.9566 220539
-268.6259 217440
-509.2846 148217
-535.2321 102831
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+257.1904 529304
+141.0701 525021
+231.1747 399904
+571.3571 161048
+153.0913 117011
 
 NAME:C095
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:467.61
+RETENTIONTIME:417.52
 Num Peaks:11
-301.143 73154435
-414.7093 20528312
-568.3383 16028912
-796.4745 11344700
-439.7172 3393301
-432.3192 3070197
-406.7232 1399255
-440.2189 1257584
-1003.6718 919924
-796.9753 783802
-284.2952 318777
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+332.2516 393010
+314.2412 204341
+526.2658 119128
+407.3008 102451
+222.0952 95391
 
 NAME:C096
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:364.18
+RETENTIONTIME:386.11
 Num Peaks:11
-186.9566 3051309
-211.0969 2845510
-151.0756 1156414
-193.0863 1032611
-197.0812 402756
-415.1691 298241
-212.1002 196108
-287.0586 147334
-210.089 133183
-324.0532 61030
-335.1855 57557
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+245.1152 338706
+373.2201 234325
+341.2478 155624
+484.2913 140530
+225.1101 91357
+562.2099 88423
 
 NAME:C097
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:395.6
+RETENTIONTIME:378.13
 Num Peaks:11
-536.3359 8469895
-448.3064 4174329
-537.3394 2603124
-665.2457 1484665
-449.3097 1114695
-184.17 631271
-666.2491 537123
-446.1862 513372
-599.251 200800
-321.1019 67070
-447.1896 41703
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+402.2853 157782
+370.1741 105707
+555.2267 82531
+517.3314 80781
+495.2229 56485
 
 NAME:C098
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:37.4
+RETENTIONTIME:37.59
 Num Peaks:10
-114.8935 23024093
-296.0665 8015388
-282.824 2358772
-452.7966 2247671
-104.0874 1651836
-228.8134 1471210
-364.7882 770681
-281.0958 770156
-592.5855 631730
-528.8161 481604
+346.8632 39768173
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+262.9464 2061654
+242.9052 1978776
+540.79 1697559
+122.949 1169816
+522.7872 351422
+273.9625 345515
+155.0794 196631
+86.9088 168564
 
 NAME:C099
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:44.53
-Num Peaks:10
-337.0621 52885613
-331.1318 27861441
-389.9736 8690518
-405.9477 6292353
-245.1364 2298568
-447.9323 2071538
-197.1013 1177848
-576.0572 1025410
-448.9509 814019
-565.8465 171221
-
-NAME:C100
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
 RETENTIONTIME:49.91
 Num Peaks:10
-294.1016 171748230
-294.9934 25252596
-348.021 4046388
-660.0823 2143420
-381.9865 1449716
-293.0848 1438690
-661.0889 956916
-403.9682 155328
-550.1004 100361
-630.1555 88234
+294.1016 202195958
+294.9934 23897907
+348.021 4147482
+660.0823 2199143
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+293.0848 1513247
+661.0889 1022539
+403.9682 168620
+550.1004 123495
+630.1555 108557
+
+NAME:C100
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:40.61
+Num Peaks:10
+218.1391 10411192
+492.6502 9568897
+550.6094 7957357
+604.5734 6968732
+496.8407 6083311
+544.618 3255475
+309.0171 846411
+441.8852 655843
+282.1201 396074
+617.7574 335132
 
 NAME:C101
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:37.36
+RETENTIONTIME:37.33
 Num Peaks:10
-380.77 9153118
-460.7838 5015035
-326.8056 4292186
-528.7265 2490680
-810.5316 2024831
-512.708 1058201
-614.7538 994858
-572.7971 737076
-390.1398 609847
-868.6713 273988
+440.7259 15335010
+141.0656 13055205
+231.0551 5513716
+98.0578 1114539
+866.6142 353427
+570.6198 322285
+333.9107 310591
+968.3432 309445
+287.9966 182856
+323.89 54740
 
 NAME:C102
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:40.92
+RETENTIONTIME:36.47
 Num Peaks:10
-290.1391 21416369
-546.6152 10006900
-312.119 6230908
-385.9234 1949749
-122.0578 1678907
-602.5762 1361568
-290.1602 1034655
-373.0251 865180
-559.7992 509540
-319.1656 323123
+916.4202 664705
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+758.6067 585193
+1044.3639 449579
+806.627 425143
+756.5199 351862
+1046.3612 264886
+870.6681 248295
+748.7305 206311
+922.411 181059
 
 NAME:C103
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:38.73
+RETENTIONTIME:38.77
 Num Peaks:10
-198.8625 17769061
-148.9694 9598494
-269.1266 3391682
-434.8253 3034408
-552.7408 2472093
-674.5561 2295543
-610.7348 1890195
-676.5755 1838534
-388.1331 602709
-784.5724 359917
+198.8625 18424739
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+269.1266 3335772
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+434.8253 3005560
+552.7408 2462915
+674.5561 2261938
+610.7348 1848863
+676.5755 1780566
+388.1331 572570
 
 NAME:C104
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:38.39
+RETENTIONTIME:568.93
 Num Peaks:10
-219.0833 6591438
-260.8153 5306001
-94.0653 5120186
-137.0518 4594755
-436.8593 3880017
-162.0505 3180547
-376.8665 1994245
-492.8466 1862149
-612.7313 1594399
-668.7064 959198
+788.606 19002881
+189.0042 2138517
+109.1014 2085483
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+236.1303 1454739
+190.0012 1277300
+123.117 1197160
+315.2808 546335
+748.026 364739
+139.1484 136077
 
 NAME:C105
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:599.77
+RETENTIONTIME:472.68
 Num Peaks:10
-794.6055 8459569
-756.5525 4177850
-795.6086 3257616
-496.3405 2556048
-284.2811 776396
-613.4825 315828
-89.5044 199396
-285.2986 141680
-401.3417 48305
-508.3772 30259
+498.3465 382775276
+1019.1343 52836408
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+1020.1362 16011389
+1266.8035 8525596
+534.297 8022878
+493.3967 2992460
+207.2006 2738837
+86.0965 2135429
 
 NAME:C106
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:569.26
+RETENTIONTIME:454.08
 Num Peaks:10
-749.0237 11093312
-357.2465 5510395
-597.9026 4951725
-240.2407 3734212
-431.2096 3264839
-763.0378 3111485
-763.5409 2084715
-752.0431 1380856
-764.0449 1340191
-976.174 450664
+482.3247 97166996
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+299.135 928820
+338.2774 812068
+1003.6629 785124
+1047.6288 616959
+1103.6353 540536
+537.2869 358017
+353.269 285799
+959.6086 202546
 
 NAME:C107
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:569.25
+RETENTIONTIME:456.39
 Num Peaks:10
-544.3904 3485236
-544.8923 2117072
-596.3887 1714033
-595.8871 1481100
-213.6191 1167267
-690.5244 693745
-557.3974 605883
-739.0352 567680
-709.5276 324189
-755.5423 217862
+1039.6734 179408787
+1041.6798 35907962
+299.6334 21925744
+1065.6785 16818416
+279.6473 14607698
+1078.6321 10758352
+1042.6828 8154125
+288.6333 7176846
+300.1352 6625969
+1066.681 3656415
 
 NAME:C108
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:542.51
+RETENTIONTIME:452.9
 Num Peaks:10
-487.3614 911342
-531.3879 691924
-306.2795 520097
-483.4093 379233
-545.3123 310149
-650.4395 301658
-465.3794 169948
-509.4056 158633
-679.4184 143687
-674.462 132148
+1046.6304 1386753
+489.1705 1377213
+481.3018 766668
+550.7788 736955
+517.229 513668
+495.1602 472298
+461.2862 412542
+971.6086 363448
+258.624 298730
+529.2535 237740
 
 NAME:C109
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:422.13
+RETENTIONTIME:434.95
 Num Peaks:10
-299.2009 3633325
-331.2377 2001381
-254.2483 1305074
-534.3202 937212
-564.3665 398321
-477.2215 222558
-286.2132 199212
-396.2749 72754
-565.3699 69837
-616.4628 48832
+603.2938 8902432
+621.3034 4762332
+622.3067 1495054
+388.1968 999885
+675.2219 696479
+627.2928 272590
+644.2889 211537
+403.1352 206435
+599.3101 80292
+711.1991 50211
 
 NAME:C110
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:427.31
+RETENTIONTIME:446.04
 Num Peaks:10
-357.2837 1273008
-238.1208 720123
-516.3094 687580
-368.1392 517489
-490.8181 464267
-249.0811 179576
-517.313 146796
-498.32 126071
-390.1213 92376
-366.1281 76711
+605.3094 1265027
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+606.3128 364038
+324.5881 306002
+455.3849 174544
+624.3226 174238
+593.3044 85361
+633.139 81635
+677.9075 75073
+652.1839 70810
 
 NAME:C111
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:471.58
+RETENTIONTIME:422.58
 Num Peaks:10
-518.3227 235242301
-519.326 64379909
-1041.6891 25436383
-1042.6926 15077727
-1014.6584 11854280
-330.0402 6207551
-500.3523 4576520
-399.3301 1219018
-496.4685 798767
-1023.6419 327168
+299.2009 3675995
+254.2483 1354363
+564.3665 437435
+135.0443 408094
+477.2215 228305
+286.2132 220500
+396.2749 94810
+565.3699 87597
+616.4628 62316
+229.1803 58236
 
 NAME:C112
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:457.3
+RETENTIONTIME:503.93
 Num Peaks:10
-1067.1335 14202082
-1066.6321 12649421
-1067.6349 9502796
-806.9653 9073317
-1061.6563 6932121
-807.9677 4679039
-1068.136 4427697
-1062.6595 4204406
-539.816 1916254
-519.342 1370971
+807.5724 7768597
+363.3109 2417690
+195.1231 1806049
+151.0968 431456
+349.2952 307796
+410.348 226216
+461.2567 186979
+393.3214 102833
+372.29 55883
+507.4458 52712
 
 NAME:C113
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:457.75
+RETENTIONTIME:376.14
 Num Peaks:10
-282.2795 24493153
-295.227 7486491
-277.2166 6264379
-558.2958 3074926
-354.2642 2284033
-296.2304 1177243
-278.2199 1084305
-299.2584 815861
-250.1298 379520
-806.4665 280807
+201.0469 14429174
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+203.044 4518455
+346.1401 2475936
+165.0702 2315811
+166.078 2181829
+202.0503 1926919
+176.9722 1289442
+204.0474 571775
 
 NAME:C114
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:437.65
+RETENTIONTIME:365.04
 Num Peaks:10
-468.309 149278141
-469.3125 35810888
-477.2814 2009158
-471.3172 536292
-461.2736 255688
-235.5712 183933
-477.2689 161276
-905.4978 126590
-530.3125 112800
-883.5157 78910
+151.0756 1106894
+193.0863 983168
+233.0925 643575
+302.1391 451282
+370.1224 435665
+186.032 298116
+215.0819 202951
+212.1002 173905
+389.1234 142819
+210.089 114532
 
 NAME:C115
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C116
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:446.59
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-496.3312 14278852
-517.3104 3795591
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-
-NAME:C117
-IONMODE:Negative
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-RETENTIONTIME:505.63
-Num Peaks:10
-546.4014 1954571
-402.3492 1906539
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-
-NAME:C118
-IONMODE:Negative
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-Num Peaks:10
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-
-NAME:C119
-IONMODE:Negative
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-RETENTIONTIME:479.27
-Num Peaks:10
-289.143 32768163
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-
-NAME:C120
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-
-NAME:C121
-IONMODE:Negative
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-237.1174 2812302
-528.2809 1896791
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-
-NAME:C122
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-
-NAME:C123
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-244.1912 659230
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-
-NAME:C124
-IONMODE:Negative
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-342.2642 16900869
-386.2905 2448677
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-
-NAME:C125
-IONMODE:Negative
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-
-NAME:C126
-IONMODE:Negative
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-Num Peaks:9
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-143.9593 2286473
-118.9676 1538455
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-
-NAME:C127
-IONMODE:Negative
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-116.0708 86042331
-393.2099 13484898
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-
-NAME:C128
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
 RETENTIONTIME:45.38
 Num Peaks:9
-315.0803 139585372
-359.0441 30216126
-333.0523 1679674
-368.9999 1294920
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 NAME:C129
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:43.11
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 Num Peaks:9
-100.0758 48307597
-152.0708 7744988
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 NAME:C130
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:36.79
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 Num Peaks:9
-394.7931 5596028
-570.7105 2544877
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 NAME:C131
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:599.01
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 Num Peaks:9
-378.2093 6444377
-524.3722 5039652
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 NAME:C132
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:561.85
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 Num Peaks:9
-428.3739 18699671
-376.1936 10161719
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 NAME:C133
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:575.17
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 Num Peaks:9
-138.9592 13399747
-96.515 3116818
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 NAME:C134
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:564.69
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 Num Peaks:9
-703.5745 47779150
-205.0175 12734713
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 NAME:C135
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:567.52
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 Num Peaks:9
-283.2828 44490931
-788.606 19001083
-266.2564 1384125
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 NAME:C136
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:535.68
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 Num Peaks:9
-784.5824 84301208
-808.585 45013314
-658.5104 2215556
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 NAME:C137
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:539.69
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 Num Peaks:9
-303.2322 11516971
-327.2322 7067037
-268.264 3863846
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 NAME:C138
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:547.57
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 Num Peaks:9
-365.1889 1545626
-443.3348 1350141
-367.1893 310515
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 NAME:C139
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:548.53
-Num Peaks:9
-387.6445 4449687
-165.9913 1064059
-388.146 987178
-396.1481 457480
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 NAME:C140
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:548.61
-Num Peaks:9
-387.1428 10903924
-659.2875 4777591
-408.1578 1700977
-660.2911 1659659
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 NAME:C141
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:429.65
-Num Peaks:9
-348.9904 5334820
-350.9874 5193409
-252.9976 3835085
-318.2148 2625153
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 NAME:C142
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:425.57
-Num Peaks:9
-368.2798 11052997
-356.28 8119207
-328.2308 1098780
-392.28 955992
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 NAME:C143
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:450.71
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-703.5743 5603141
-385.2741 837577
-1054.1269 452343
-1053.625 441804
-537.171 413187
-1065.6239 291609
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-548.4675 153143
-1041.1191 142238
-
-NAME:C144
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:437.67
-Num Peaks:9
-282.1312 4995087
-414.3218 1248202
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-231.2516 576858
-253.6317 397756
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-
-NAME:C145
-IONMODE:Negative
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-371.2989 6041275
-540.3074 2627458
-304.1442 584144
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-415.3038 138339
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-129.1276 78218
-
-NAME:C146
-IONMODE:Negative
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-Num Peaks:9
-357.2791 34155626
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-534.2556 1481330
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-215.1798 222156
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-326.1753 67117
-
-NAME:C147
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:508.76
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-458.3483 3765118
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-248.1243 343572
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-370.1287 198193
-348.2902 76050
-
-NAME:C148
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:509.68
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-414.3218 8822177
-419.2772 5561277
-397.2952 4968014
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-
-NAME:C149
-IONMODE:Negative
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-Num Peaks:9
-353.269 1202760
-326.2693 730224
-183.1019 450817
-223.1115 377134
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-594.8797 178277
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-358.9804 146457
-443.7667 98434
-
-NAME:C150
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:519.36
-Num Peaks:9
-1204.2994 9796779
-421.2518 8452034
-1204.8014 8362014
-1203.7977 7587350
-942.6123 6067293
-942.1108 6066019
-1205.3037 5664549
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-301.6589 2495809
-
-NAME:C151
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:509.99
-Num Peaks:9
-426.3583 68839949
-207.1747 2445770
-428.3648 2390788
-530.343 2370968
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+Num Peaks:7
+454.2934 62936648
+568.3383 16002183
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+949.6244 5540144
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+
+NAME:C211
+IONMODE:Negative
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+RETENTIONTIME:462.55
+Num Peaks:7
+570.3558 44352332
+508.3406 30992179
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+422.327 2499111
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+1090.6912 514538
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+
+NAME:C212
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:460.74
+Num Peaks:7
+678.4136 1003556
+1211.2588 468322
+1209.7504 424482
+938.5827 374000
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+610.2353 332314
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+
+NAME:C213
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:459.52
+Num Peaks:7
+1198.252 1248696
+1197.7502 1213213
+1198.7543 1144460
+416.331 965467
+1210.2525 668708
+1199.2569 618254
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+
+NAME:C214
+IONMODE:Negative
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+Num Peaks:7
+545.3443 277325985
+1063.674 80299996
+566.3219 15058577
+524.3521 2099167
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+
+NAME:C215
+IONMODE:Negative
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+Num Peaks:7
+266.6248 4125159
+396.3111 2744443
+385.2741 804975
+397.3146 466927
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+
+NAME:C216
+IONMODE:Negative
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+Num Peaks:7
+703.5743 5644271
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+460.2828 2149061
+538.7786 1038452
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+
+NAME:C217
+IONMODE:Negative
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+Num Peaks:7
+542.3254 55426338
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+452.2778 8346397
+368.2798 1935665
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+565.3099 512554
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+
+NAME:C218
+IONMODE:Negative
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+Num Peaks:7
+358.2825 3732254
+286.6257 3494809
+572.2441 162005
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+
+NAME:C219
+IONMODE:Negative
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+Num Peaks:7
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+
+NAME:C220
+IONMODE:Negative
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+Num Peaks:7
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+282.6329 1115548
+261.618 427069
+496.2709 88657
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+343.5737 29421
 
 NAME:C221
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:599.45
+RETENTIONTIME:437.65
 Num Peaks:7
-785.5884 27856133
-792.5899 13764993
-766.5736 3611870
-818.6061 1623381
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-833.587 684973
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 NAME:C222
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:597.28
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 Num Peaks:7
-455.3349 3156771
-415.3422 2797707
-456.3383 734612
-341.3053 564000
-450.3795 536302
-433.3529 503971
-451.383 63869
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 NAME:C223
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:560.65
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 Num Peaks:7
-759.5718 33044312
-780.5516 30241241
-609.3396 1329261
-338.1709 638608
-666.4475 520646
-667.4476 145471
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 NAME:C224
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:558.72
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 Num Peaks:7
-213.6191 1005260
-628.4993 668898
-672.5262 646744
-721.5071 190117
-214.1208 183179
-255.1473 176033
-589.4292 122669
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+829.4858 125270
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 NAME:C225
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:568.95
+RETENTIONTIME:452.86
 Num Peaks:7
-584.3887 24291095
-308.2952 7442742
-751.542 3940314
-309.2984 1492646
-291.2687 1066059
-475.2563 486254
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 NAME:C226
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:572.2
+RETENTIONTIME:429.86
 Num Peaks:7
-226.6269 1910151
-384.26 883580
-599.4121 882547
-457.3507 728233
-247.1403 366817
-412.2231 249225
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 NAME:C227
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:563.05
+RETENTIONTIME:428.49
 Num Peaks:7
-335.1671 45527263
-110.5219 12040977
-109.0225 8972161
-111.522 1971851
-778.5349 1232508
-817.5918 907448
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 NAME:C228
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:569.78
+RETENTIONTIME:429.81
 Num Peaks:7
-596.895 8340751
-427.2458 1068505
-235.6343 606568
-350.2581 363060
-233.6338 280899
-577.399 275945
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 NAME:C229
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:536
+RETENTIONTIME:509.03
 Num Peaks:7
-785.5893 21768986
-334.155 1044771
-242.2482 908833
-335.1519 750761
-256.2639 740356
-337.1474 231447
-243.2516 101065
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 NAME:C230
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:553
+RETENTIONTIME:519.01
 Num Peaks:7
-359.1671 39287510
-360.1706 7261193
-357.1718 1977889
-570.8687 231888
-1140.7308 162554
-571.3704 122189
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 NAME:C231
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:548.59
+RETENTIONTIME:505.29
 Num Peaks:7
-737.3983 1582984
-737.9009 949265
-1128.6838 181300
-1128.1814 179269
-1055.0477 159375
-1129.6921 134224
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 NAME:C232
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:425.16
+RETENTIONTIME:503.68
 Num Peaks:7
-786.6007 3872963
-341.1961 2464209
-203.0594 946238
-153.0549 687694
-837.4001 147833
-202.0584 142584
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 NAME:C233
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:430.69
+RETENTIONTIME:500.05
 Num Peaks:7
-394.2897 3995039
-737.6202 1163620
-426.1134 514490
-418.9017 326789
-287.2044 307823
-182.5593 140212
-434.2449 126896
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 NAME:C234
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:462.41
+RETENTIONTIME:489.71
 Num Peaks:7
-570.3558 43386429
-571.3591 14216629
-422.327 2511906
-281.6335 820433
-1090.6912 534438
-1027.6728 453808
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 NAME:C235
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:463.65
+RETENTIONTIME:411.7
 Num Peaks:7
-373.3145 1829926
-572.3078 1604575
-510.3467 992652
-241.1778 571626
-795.4667 557943
-794.9651 522642
-369.1829 197314
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 NAME:C236
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:439.46
+RETENTIONTIME:408.13
 Num Peaks:7
-542.3254 53411934
-543.3288 16189577
-491.2947 1045655
-289.6204 938003
-565.3099 532916
-532.2773 343470
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 NAME:C237
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:446.81
+RETENTIONTIME:404.91
 Num Peaks:7
-516.3071 16125490
-605.3094 1262449
-237.2217 896916
-476.3142 799582
-665.4067 535972
-665.9083 324013
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 NAME:C238
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:516.61
+RETENTIONTIME:337.82
 Num Peaks:7
-380.225 1447837
-530.8101 1163859
-1005.6882 1013420
-422.2551 930048
-1006.6915 448832
-1061.6835 285748
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 NAME:C239
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:519.3
+RETENTIONTIME:331.55
 Num Peaks:7
-551.8336 36653635
-312.0297 22791650
-290.1508 7990259
-314.0301 2460330
-1206.8152 1854912
-1193.806 1102987
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 NAME:C240
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:507.35
+RETENTIONTIME:331.27
 Num Peaks:7
-806.5693 42896527
-534.393 3472203
-535.3964 1021137
-476.3741 858288
-581.1835 460723
-643.1047 117017
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 NAME:C241
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:462.91
-Num Peaks:7
-509.344 8301225
-756.5526 5337183
-785.5886 5032439
-281.2073 2550842
-593.3417 236355
-282.1352 106547
-432.8857 102779
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+158.9863 51260256
+259.8948 1545633
+280.8681 956860
+145.9547 742323
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 NAME:C242
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:479.87
-Num Peaks:7
-1018.6918 59284099
-357.3002 8911797
-1044.6497 8654514
-339.2896 6390989
-1046.1529 2878191
-1040.6746 1861863
-1060.162 387102
-
-NAME:C243
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:494.88
-Num Peaks:7
-601.4725 6453538
-150.027 3048111
-627.4677 2011351
-444.7096 441024
-319.1844 431044
-810.5573 206709
-767.5349 153540
-
-NAME:C244
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:485.85
-Num Peaks:7
-1001.6932 2091067
-1003.7085 1812238
-237.1853 861733
-977.692 811876
-233.1539 745964
-474.3586 461323
-444.3325 178578
-
-NAME:C245
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:491.95
-Num Peaks:7
-335.1257 3946098
-301.6491 3346065
-598.3875 818455
-336.1291 629695
-318.0426 556656
-397.2929 398386
-431.7016 327394
-
-NAME:C246
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:368.57
-Num Peaks:7
-299.1394 1446193
-414.337 878278
-349.2587 720362
-369.1733 523361
-439.1647 468334
-441.1619 68146
-350.2621 57642
-
-NAME:C247
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:365.73
-Num Peaks:7
-233.0925 671985
-302.1391 468364
-370.1224 456083
-186.032 319351
-270.1983 244601
-215.0819 221130
-389.1234 158671
-
-NAME:C248
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:354.4
-Num Peaks:7
-130.0654 3873346
-595.3499 1003609
-596.3533 310152
-131.0688 298553
-551.1887 113073
-379.1942 96741
-703.6941 86257
-
-NAME:C249
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:373.32
-Num Peaks:7
-283.2424 2174271
-182.0968 1390455
-330.1503 582929
-254.101 484188
-371.189 474285
-318.1339 320099
-183.1 90512
-
-NAME:C250
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:382.95
-Num Peaks:7
-272.0671 611444
-646.4164 150594
-640.3693 147402
-575.3582 140026
-294.1856 127627
-382.6685 97251
-612.3822 56932
-
-NAME:C251
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:386.86
-Num Peaks:7
-209.1176 1693004
-308.2013 822294
-292.6356 592621
-350.2329 275682
-618.3845 263461
-241.1075 232226
-307.2636 141031
-
-NAME:C252
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:403.42
-Num Peaks:7
-340.2486 4018741
-341.2519 767232
-301.2029 275717
-479.5244 247045
-350.2024 137713
-260.2225 82831
-445.3166 70423
-
-NAME:C253
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
 RETENTIONTIME:7.82
 Num Peaks:6
-113.9638 484208124
-275.8892 4661493
-155.9748 3851923
-200.9961 2596637
-151.9377 835778
-160.9647 618447
-
-NAME:C254
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:4.18
-Num Peaks:6
-182.9738 77873839
-158.9863 53399757
-154.9672 29956916
-280.8681 949386
-145.9547 740631
-88.9525 621705
-
-NAME:C255
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:5.39
-Num Peaks:6
-114.961 9897098
-97.5145 4488017
-138.988 2022996
-178.991 1240862
-318.8869 1181304
-204.9671 977588
-
-NAME:C256
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+NAME:C243
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+
+NAME:C244
+IONMODE:Negative
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+Num Peaks:6
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+NAME:C245
+IONMODE:Negative
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+Num Peaks:6
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+NAME:C246
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+Num Peaks:6
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+NAME:C247
+IONMODE:Negative
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+Num Peaks:6
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+NAME:C248
+IONMODE:Negative
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+Num Peaks:6
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+
+NAME:C249
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
 RETENTIONTIME:57.32
 Num Peaks:6
-346.0097 125847573
-302.0199 36916589
-344.0143 8616093
-246.1704 2247508
-490.818 293470
-476.3071 102588
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+NAME:C250
+IONMODE:Negative
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+Num Peaks:6
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+518.6531 1144318
+586.6402 786512
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+NAME:C251
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+Num Peaks:6
+140.0685 228595061
+105.1074 19476629
+582.646 1651379
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+NAME:C252
+IONMODE:Negative
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+Num Peaks:6
+120.0746 44264135
+205.0975 31400738
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+NAME:C253
+IONMODE:Negative
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+NAME:C254
+IONMODE:Negative
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+NAME:C255
+IONMODE:Negative
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+
+NAME:C256
+IONMODE:Negative
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+Num Peaks:6
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+268.8471 4190425
+134.0191 2651029
+618.7769 1661322
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 NAME:C257
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:38.93
-Num Peaks:6
-140.0685 219860738
-207.1108 15360268
-504.6302 4393981
-173.0788 1400589
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+400.8277 5819653
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 NAME:C258
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:40.49
-Num Peaks:6
-209.0828 154166614
-198.0853 23072692
-498.8667 2534569
-598.6725 1179396
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+838.6199 335957
+898.5763 230641
+896.5793 212376
+826.5951 173606
 
 NAME:C259
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:43.85
-Num Peaks:6
-417.0028 7273821
-456.9886 1659090
-505.8912 1107338
-579.8235 338322
-439.9883 239822
-637.782 140424
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+259.8947 2287011
+153.9936 861157
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 NAME:C260
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:37.74
-Num Peaks:6
-138.0528 2140314
-478.8517 920077
-860.6017 304474
-836.533 265519
-1104.3193 136482
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+99.5124 13484190
+97.9915 3313725
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 NAME:C261
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:37.11
-Num Peaks:6
-392.7961 14755863
-506.7171 4622968
-268.8471 4183100
-512.8896 670363
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-692.5272 319232
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+114.9643 8346252
+155.991 2148296
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 NAME:C262
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:29.76
-Num Peaks:6
-98.5122 91882734
-277.8604 1284340
-154.9672 1251174
-295.8709 729802
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-327.9188 72828
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+176.9722 3919135
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 NAME:C263
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:72.68
-Num Peaks:6
-211.1444 5430860
-232.9858 1570894
-283.9678 1226599
-354.1273 1024126
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 NAME:C264
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:600.15
-Num Peaks:6
-769.5928 6344045
-86.0966 1314667
-380.2096 1107810
-195.9938 317684
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+749.5258 10751998
+773.5878 6881634
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 NAME:C265
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:599.37
-Num Peaks:6
-809.588 16974601
-804.5511 16368563
-805.5546 7999711
-807.5723 5213388
-791.5762 1449196
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+813.6206 3825039
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 NAME:C266
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:583.62
-Num Peaks:6
-782.5687 297808420
-783.5721 145895815
-786.6004 79633034
-111.0204 60205364
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 NAME:C267
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:555.56
-Num Peaks:6
-255.2112 1249122
-199.1485 712446
-287.2329 508165
-187.1485 367024
-171.1171 256146
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+235.6343 628635
+350.2581 381003
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 NAME:C268
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:562.59
-Num Peaks:6
-144.9824 10084062
-816.5885 4845928
-146.9806 4165104
-790.5729 3867219
-337.1735 2960725
-339.1629 1372993
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+703.4753 863711
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 NAME:C269
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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+358.3683 5710507
+270.2796 4301581
+361.1827 1315670
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+NAME:C270
+IONMODE:Negative
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+RETENTIONTIME:565.17
+Num Peaks:6
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+146.9806 4163153
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+
+NAME:C271
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
 RETENTIONTIME:563.24
 Num Peaks:6
-313.274 29804492
-583.887 29375724
-97.5145 12171858
-540.4483 1169812
-1116.7302 235540
-726.4495 171106
-
-NAME:C270
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:563.09
-Num Peaks:6
-112.0181 8377622
-429.3773 5168491
-359.3715 2750620
-454.3897 2702535
-764.5558 1562326
-98.5304 752606
-
-NAME:C271
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+
+NAME:C272
+IONMODE:Negative
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+Num Peaks:6
+428.3739 18807549
+376.1936 10209187
+336.1707 5749955
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+
+NAME:C273
+IONMODE:Negative
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+Num Peaks:6
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+665.444 1348865
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+
+NAME:C274
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
 RETENTIONTIME:564.81
 Num Peaks:6
-282.2795 33122977
-354.337 2520638
-303.2322 1268197
-452.3952 354499
-304.2356 168215
-633.4548 143763
-
-NAME:C272
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:563.79
-Num Peaks:6
-179.9858 15643800
-812.0459 4593077
-122.9642 4056045
-343.7878 2041455
-156.9698 1500092
-245.2268 382449
-
-NAME:C273
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:573.15
-Num Peaks:6
-784.5839 115518924
-804.5511 16612306
-805.5547 7919667
-408.3688 181811
-391.3422 150150
-373.2498 86474
-
-NAME:C274
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:572.36
-Num Peaks:6
-704.578 2614504
-357.3005 2611626
-598.9088 1782287
-124.9566 1177012
-610.4035 989598
-413.3243 259358
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 NAME:C275
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:569.53
-Num Peaks:6
-796.6224 3221053
-573.3967 2367765
-189.0042 2128323
-360.7437 838375
-191.9966 238304
-479.2519 162780
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+188.0008 44044060
+110.5219 11974183
+109.0225 8942386
+111.522 1980118
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 NAME:C276
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:572.53
-Num Peaks:6
-358.3683 5716715
-270.2796 4253778
-361.1827 1273479
-508.3771 944084
-405.264 284960
-428.2493 282968
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+749.9032 338968
+1128.6838 181966
+1055.0477 148276
+1129.6921 128884
+751.4119 107717
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 NAME:C277
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:568.77
-Num Peaks:6
-572.8945 4103559
-690.0241 2182946
-586.9059 1801948
-738.5336 1295754
-525.3756 829218
-963.6724 244921
-
-NAME:C278
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:532.46
-Num Peaks:6
-420.7643 11566628
-522.3336 7409883
-97.9326 1863976
-103.9558 487703
-423.3088 157104
-370.2185 86459
-
-NAME:C279
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
 RETENTIONTIME:532.02
 Num Peaks:6
-702.5359 1911256
-379.2847 481967
-407.2796 454430
-429.2617 422419
-478.7881 202231
-271.2061 110341
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+
+NAME:C278
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:533.08
+Num Peaks:6
+420.7643 11597971
+333.1515 8906128
+522.3336 7541607
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+
+NAME:C279
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
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+Num Peaks:6
+783.5722 150027362
+785.5893 21640624
+300.2901 2461414
+383.3312 817632
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+314.2694 190469
 
 NAME:C280
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:537.3
-Num Peaks:6
-804.5512 27493919
-805.5548 12656204
-409.204 1862489
-206.106 245687
-226.6192 145010
-595.3907 143487
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+659.5137 687325
+597.4579 153699
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+645.4184 91174
+366.324 56096
 
 NAME:C281
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:530.22
-Num Peaks:6
-280.2639 6427432
-281.2673 1240513
-281.1415 987076
-540.4273 193501
-385.1544 157176
-522.8124 132113
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+807.5724 12024646
+99.0107 1434039
+281.1415 1069437
+341.2665 574393
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 NAME:C282
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:548.4
-Num Peaks:6
-738.4027 316212
-725.3988 297870
-661.2939 244757
-367.6307 119380
-397.2017 84484
-779.2591 69819
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+440.2189 1296067
+413.7119 953839
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 NAME:C283
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:547.3
-Num Peaks:6
-182.9855 40681581
-654.3321 6031864
-407.6561 3911379
-655.3356 2120303
-552.4121 282232
-232.0762 132935
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+86.0965 2172773
+524.2757 794795
+471.16 677330
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 NAME:C284
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:548.58
-Num Peaks:6
-366.6295 1604303
-386.1451 620147
-724.8968 483043
-739.4143 295292
-726.4055 175879
-768.2271 48465
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+1079.6353 8131630
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 NAME:C285
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:548.37
-Num Peaks:6
-343.1884 40253518
-343.7878 6844662
-738.9126 395545
-636.2974 159792
-748.8957 125236
-701.3171 63485
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+331.2498 462747
+352.3213 103563
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 NAME:C286
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:432.29
-Num Peaks:6
-471.7963 1279158
-492.8171 1170687
-304.2309 803517
-512.8232 514245
-619.2852 407877
-345.9463 143742
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+231.2516 548198
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 NAME:C287
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:432.5
-Num Peaks:6
-280.2639 7120624
-298.2744 4210474
-281.2673 1496501
-269.1753 537790
-534.2678 310087
-535.2711 253924
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+515.3206 2012998
+433.2419 911952
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 NAME:C288
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:434.18
-Num Peaks:6
-521.2392 1498674
-345.2063 719690
-543.2213 75431
-373.1625 69519
-503.2283 31159
-815.3302 26670
+RETENTIONTIME:434.55
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+579.2935 4871332
+598.3076 785741
+651.223 383899
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+581.2995 197287
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 NAME:C289
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:436.75
-Num Peaks:6
-437.1939 12286966
-380.2564 10729064
-268.2639 783950
-427.2667 382257
-506.2652 178618
-617.3034 38383
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+268.2639 847403
+362.2459 658826
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 NAME:C290
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:430.82
-Num Peaks:6
-179.107 1301150
-367.1731 410979
-252.0039 265514
-305.0474 259801
-254.001 134809
-324.2747 59743
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+434.3268 479240
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 NAME:C291
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:419.4
-Num Peaks:6
-275.8893 999238
-207.1748 972454
-253.1396 439015
-241.8843 435223
-185.154 390513
-235.0641 25109
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 NAME:C292
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:422.39
-Num Peaks:6
-297.1337 632119
-413.3097 216062
-448.3145 170260
-372.257 151331
-491.226 57098
-400.0613 48112
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+383.2196 1606295
+311.2044 928991
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 NAME:C293
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:427.74
-Num Peaks:6
-237.1175 5995397
-367.1359 1975728
-389.1146 361848
-722.3296 191955
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-336.0452 76239
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+288.1513 919242
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 NAME:C294
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:429.73
-Num Peaks:6
-453.7857 2343228
-382.2955 366923
-251.133 306668
-346.2481 228826
-261.1175 157784
-292.1911 91059
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+526.3783 53086035
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+547.3577 16785312
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 NAME:C295
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:466.24
-Num Peaks:6
-1031.1345 3666809
-1055.6403 1472118
-1056.6444 677699
-820.9811 236084
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-236.2224 93221
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+1049.7427 13070147
+1074.6949 12358525
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 NAME:C296
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:460.03
-Num Peaks:6
-528.3094 11890790
-529.3128 3423025
-575.2625 685092
-623.4394 540431
-384.3112 478031
-1211.7624 317296
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+228.2326 8607059
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+428.3648 2389407
+229.2359 992862
+579.1677 279714
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 NAME:C297
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:451.11
-Num Peaks:6
-291.1209 1746803
-494.7363 297471
-546.216 207523
-805.9569 120884
-1040.6178 111936
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 NAME:C298
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:456.27
-Num Peaks:6
-520.3404 3459910465
-1039.6734 177431306
-523.3492 21745269
-299.6334 21711255
-1042.6828 7988584
-1043.6848 1021029
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+380.225 1467200
+530.8101 1211710
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+1006.6915 482682
+815.5138 253218
 
 NAME:C299
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:455.86
-Num Peaks:6
-545.3443 248200960
-546.3023 43843141
-1041.6798 34721613
-1065.6785 16442835
-1066.681 3685679
-1089.6794 3449101
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+759.5719 28501489
+469.3935 7881006
+430.3224 3112391
+263.1647 613018
+207.102 532707
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 NAME:C300
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:453.13
-Num Peaks:6
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 NAME:C301
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C302
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C303
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C304
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C305
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C306
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C307
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C308
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C309
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-264.2691 2482307
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 NAME:C310
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:437.75
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-262.6371 350971
-455.1661 186993
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 NAME:C311
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-513.3188 4765602
-263.2222 188680
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 NAME:C312
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:446.46
-Num Peaks:6
-574.3078 164242
-261.1855 87773
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 NAME:C313
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-277.2166 1677212
-412.306 387895
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 NAME:C314
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:501.97
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-537.3756 1826127
-452.3406 1309850
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 NAME:C315
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:499.21
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-371.228 1499864
-152.0071 180429
-727.4601 134176
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 NAME:C316
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:499.26
-Num Peaks:6
-587.3584 924576
-722.5047 911012
-557.8243 427926
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 NAME:C317
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:503.92
-Num Peaks:6
-400.3425 39502674
-536.3722 6148864
-381.3408 797962
-408.3404 576180
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 NAME:C318
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:506.99
-Num Peaks:6
-784.5827 54474690
-420.7643 18692009
-483.3282 9595252
-401.3459 6799212
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 NAME:C319
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:500.51
-Num Peaks:6
-355.2846 19730287
-285.1706 8650270
-121.0286 4029859
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 NAME:C320
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:496.63
-Num Peaks:6
-556.4423 29052676
-583.4422 3645256
-532.3385 3155900
-602.4751 1152170
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 NAME:C321
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:499.62
-Num Peaks:6
-111.0204 12132063
-496.3931 1526878
-280.1628 1298906
-423.147 431645
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-180.0384 171414
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 NAME:C322
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:499.54
-Num Peaks:6
-513.42 10784339
-557.4457 8901350
-606.3916 656233
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 NAME:C323
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:522.46
-Num Peaks:6
-336.3265 6335982
-337.3298 1153779
-211.2061 407366
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 NAME:C324
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:519.17
-Num Peaks:6
-526.3783 53473216
-311.1662 8431578
-452.3742 2067822
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 NAME:C325
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:509.45
-Num Peaks:6
-464.3067 1435516
-423.2521 828858
-305.269 704558
-278.2694 154127
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 NAME:C326
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:472.7
-Num Peaks:6
-296.1467 134142733
-524.8024 10204757
-1266.8035 8509698
-493.3967 2959809
-123.9586 2772696
-86.0965 2146929
-
-NAME:C327
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:469.51
-Num Peaks:6
-454.2934 64458415
-949.6244 5557901
-569.3421 5011199
-950.6279 2452415
-795.9727 1983556
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-
-NAME:C328
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:476.6
-Num Peaks:6
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-1254.9081 1447912
-515.7864 1195185
-1011.1185 782616
-1033.6455 652161
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-
-NAME:C329
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:490.51
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-91.0544 6186995
-306.2512 2612162
-375.162 1855264
-351.0996 527509
-466.3207 495532
-
-NAME:C330
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
 RETENTIONTIME:381.42
 Num Peaks:6
-466.3169 7355715
-431.299 1338984
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-413.2884 885695
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 NAME:C331
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:371.78
-Num Peaks:6
-302.233 3344844
-303.2363 487197
-248.1684 263992
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 NAME:C332
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:375.95
-Num Peaks:6
-347.1338 3874257
-509.2001 209223
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 NAME:C333
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:381.06
-Num Peaks:6
-303.8841 2450124
-392.1635 117136
-229.1227 50365
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 NAME:C334
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:379.1
-Num Peaks:6
-191.0706 333183
-258.2302 319291
-450.153 230100
-326.2119 168384
-495.2229 56176
-648.3352 34773
-
-NAME:C335
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:403.27
-Num Peaks:6
-343.2959 2028965
-300.1996 1956949
-318.0791 1717852
-344.2992 315189
-287.1735 282864
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-
-NAME:C336
-IONMODE:Negative
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-RETENTIONTIME:406.34
-Num Peaks:6
-330.2643 3005537
-331.2676 550069
-182.1179 410415
-479.2755 207108
-224.1367 174524
-290.22 138246
-
-NAME:C337
-IONMODE:Negative
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-RETENTIONTIME:395.99
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-449.1495 1243837
-601.2666 1202212
-617.2602 317923
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-247.1308 114318
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-
-NAME:C338
-IONMODE:Negative
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-Num Peaks:6
-261.1102 7698033
-328.1548 6285226
-239.1282 1347699
-534.3186 334996
-471.1769 86157
-240.1315 59980
-
-NAME:C339
-IONMODE:Negative
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-163.112 1682296
-265.1916 862425
-576.9996 375625
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-
-NAME:C340
-IONMODE:Negative
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-RETENTIONTIME:279.32
-Num Peaks:6
-171.9933 6167230
-148.9773 4460619
-176.9722 3902566
-199.9883 3642839
-156.9663 3178736
-241.8843 1915873
-
-NAME:C341
-IONMODE:Negative
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-RETENTIONTIME:131.98
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-171.9933 9411495
-303.8841 6007429
-156.9663 2214404
-275.8892 1949409
-89.9401 376344
-
-NAME:C342
-IONMODE:Negative
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-RETENTIONTIME:119.94
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-303.884 3009141
-149.9563 2786437
-282.9108 1615669
-206.0815 1260971
-372.1588 132257
-
-NAME:C343
-IONMODE:Negative
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-RETENTIONTIME:3.96
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-186.9813 9248595
-294.8631 1216331
-163.9405 1198077
-193.9304 1084124
-363.79 560731
-
-NAME:C344
-IONMODE:Negative
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-Num Peaks:5
-98.5122 106368848
-100.5101 6478132
-348.9903 1938506
-304.8919 1597323
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-
-NAME:C345
-IONMODE:Negative
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-RETENTIONTIME:3.85
-Num Peaks:5
-241.8843 4901016
-276.897 4036797
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-199.9756 650899
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-
-NAME:C346
-IONMODE:Negative
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-RETENTIONTIME:4.29
-Num Peaks:5
-149.9563 6255348
-112.9669 5762727
-303.8841 5541883
-184.9736 1761171
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-
-NAME:C347
-IONMODE:Negative
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-111.9765 28833070
-99.0124 2814125
-165.9832 2599996
-195.9938 911178
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-
-NAME:C348
-IONMODE:Negative
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-RETENTIONTIME:8.56
-Num Peaks:5
-126.9722 2141993
-305.8997 2024895
-157.9741 693606
-132.9749 538287
-124.9566 230169
-
-NAME:C349
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
 RETENTIONTIME:3.92
 Num Peaks:5
-140.9619 7380501
-246.8627 3753949
-156.9712 3513835
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+NAME:C390
+IONMODE:Negative
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+
+NAME:C391
+IONMODE:Negative
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+Num Peaks:5
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+
+NAME:C392
+IONMODE:Negative
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+Num Peaks:5
+520.3404 3341315720
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+819.4671 4951468
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 NAME:C393
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:438.07
-Num Peaks:5
-470.3152 3921800
-282.6329 1128587
-261.618 430468
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 NAME:C394
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:435.17
-Num Peaks:5
-580.2969 1247734
-643.2856 897578
-338.6169 322792
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 NAME:C395
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:442.84
-Num Peaks:5
-359.2859 799280
-352.3213 116721
-278.1221 89062
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 NAME:C396
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:446.81
-Num Peaks:5
-266.1222 620521
-606.3128 363349
-319.5737 288108
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 NAME:C397
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:445.54
-Num Peaks:5
-253.2166 378947
-628.1838 272434
-508.2767 264871
-533.7864 140231
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 NAME:C398
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:445.72
-Num Peaks:5
-1010.6263 157304
-1135.4976 110996
-1077.5365 108228
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 NAME:C399
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:503.58
-Num Peaks:5
-424.3637 17443277
-287.2374 675043
-462.4161 584112
-293.0687 295324
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 NAME:C400
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:500.12
-Num Peaks:5
-468.3901 30438661
-475.2332 683457
-341.2091 443583
-208.0697 372623
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+564.3064 1610545
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+520.7787 150898
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 NAME:C401
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:503.51
-Num Peaks:5
-407.3371 2863936
-506.4424 779151
-364.3143 408340
-431.3254 246538
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+230.2483 6257436
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 NAME:C402
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:519.72
-Num Peaks:5
-104.1071 15143325
-943.6165 2590950
-693.4367 1651547
-1203.2947 611121
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 NAME:C403
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:522.64
-Num Peaks:5
-680.4291 21969808
-680.9307 19978172
-681.4327 8553221
-694.4421 1107619
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+560.2827 342568
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 NAME:C404
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:524.75
-Num Peaks:5
-550.3881 20426468
-340.2849 3637978
-242.2482 1275847
-341.2882 765946
-299.2584 535389
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+358.2824 1648302
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 NAME:C405
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:512.65
-Num Peaks:5
-289.139 3930305
-644.4943 2167855
-265.2531 753050
-399.9476 120854
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+942.1108 6112162
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 NAME:C406
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:461.83
-Num Peaks:5
-562.2981 782112
-563.3015 768062
-226.217 355763
-320.2563 308613
-564.3051 185509
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+496.3886 49020233
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 NAME:C407
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:467.91
-Num Peaks:5
-431.316 10899323
-413.7119 903210
-442.3529 769894
-392.1159 419384
-476.2758 374122
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+330.6756 7924569
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 NAME:C408
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:472.24
-Num Peaks:5
-1013.6548 21840814
-479.3332 7449345
-124.2089 6456354
-497.5498 3471829
-170.2437 985564
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+619.2932 3734873
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 NAME:C409
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:473.65
-Num Peaks:5
-312.0297 30552599
-295.1491 9148313
-398.3267 9139117
-297.1487 7097765
-515.3145 6716972
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+506.3611 7937020
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 NAME:C410
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:481.18
-Num Peaks:5
-796.9808 7841258
-550.3187 7525045
-550.8194 3131895
-1067.7016 1101390
-266.2564 613263
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+525.3754 661990357
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 NAME:C411
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:494.91
-Num Peaks:5
-510.3563 162397487
-605.4244 3708251
-450.3584 2489506
-606.4279 1459960
-286.2381 666204
+RETENTIONTIME:495.35
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+510.3563 168350645
+149.0236 39100717
+600.469 19646176
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 NAME:C412
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
+RETENTIONTIME:499.09
+Num Peaks:5
+371.228 1486665
+152.0071 173906
+727.4601 116698
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+
+NAME:C413
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:497.59
+Num Peaks:5
+561.3977 6835920
+595.1629 358158
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+
+NAME:C414
+IONMODE:Negative
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+RETENTIONTIME:501.71
+Num Peaks:5
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+
+NAME:C415
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:506.45
+Num Peaks:5
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+485.348 1369696
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+
+NAME:C416
+IONMODE:Negative
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+RETENTIONTIME:513.76
+Num Peaks:5
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+
+NAME:C417
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
 RETENTIONTIME:488.33
 Num Peaks:5
-782.5687 176897996
-548.3366 1073188
-277.1803 785282
-338.6037 602980
-262.1443 199235
-
-NAME:C413
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:490.68
-Num Peaks:5
-396.2805 1437987
-715.5199 420176
-379.1578 355374
-427.2146 348774
-412.3426 325073
-
-NAME:C414
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:491.34
-Num Peaks:5
-356.288 10975826
-412.2487 414541
-299.1622 310298
-359.0693 244913
-276.0534 114233
-
-NAME:C415
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:491.63
-Num Peaks:5
-234.6244 1782289
-672.498 340865
-475.287 325815
-307.8099 107229
-275.0563 88938
-
-NAME:C416
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:496.72
-Num Peaks:5
-149.0236 39132564
-584.4457 1133320
-526.3959 991484
-259.1122 487821
-585.3957 135962
-
-NAME:C417
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:490.16
-Num Peaks:5
-549.3757 10703342
-357.3003 2770512
-474.7856 791005
-737.5025 557530
-214.1111 181148
+782.5687 189896672
+548.3366 1044082
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 NAME:C418
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:489.51
-Num Peaks:5
-784.5831 28061233
-373.2952 3799984
-253.2531 623778
-777.5758 270343
-223.1164 127539
+RETENTIONTIME:476.62
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+481.3125 22086712
+975.6407 5797091
+239.1645 5598552
+1162.2512 2554579
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 NAME:C419
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:484.09
-Num Peaks:5
-807.5723 10923428
-355.2247 513136
-1200.2686 398094
-1037.1534 334813
-1199.7667 248223
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+1045.7113 11623329
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+574.3781 833200
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 NAME:C420
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:489.39
-Num Peaks:5
-732.5463 2927407
-543.8178 743744
-401.2568 333439
-394.1079 270328
-793.5194 114373
+RETENTIONTIME:499.28
+Num Peaks:5
+533.3455 1023741
+341.2091 451218
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+527.359 164352
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 NAME:C421
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:478
-Num Peaks:5
-1032.1425 9602616
-783.9725 6684602
-784.4744 5429603
-784.975 2536363
-599.4401 1476016
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+Num Peaks:5
+583.4422 3671223
+532.3385 3125204
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 NAME:C422
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:357.06
-Num Peaks:5
-311.2049 3020736
-349.1396 550569
-279.1233 67574
-522.1802 43857
-350.1431 43344
+RETENTIONTIME:491.69
+Num Peaks:5
+301.6491 3357894
+302.1509 944489
+598.3875 830422
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 NAME:C423
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:361.42
-Num Peaks:5
-325.1714 1857396
-626.3533 883125
-369.1448 698676
-326.1748 286167
-476.1922 167304
+RETENTIONTIME:402.78
+Num Peaks:5
+107.0493 1470245
+359.1057 986502
+539.355 125655
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 NAME:C424
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:357.38
-Num Peaks:5
-254.1392 672521
-362.2047 366768
-220.1054 277602
-192.1104 122288
-256.1701 59130
+RETENTIONTIME:405.35
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+159.1576 1355355
+143.107 480780
+254.2483 242163
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 NAME:C425
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:377.99
-Num Peaks:5
-464.2835 3474486
-172.1699 444969
-167.0814 351863
-788.3806 143210
-788.8821 126577
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+225.1965 1335762
+386.2541 836001
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 NAME:C426
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:399.47
-Num Peaks:5
-228.1962 2341158
-250.1782 1353317
-229.1996 238840
-251.1816 83845
-276.074 45943
+RETENTIONTIME:407.75
+Num Peaks:5
+433.3147 10805010
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+505.2451 955281
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 NAME:C427
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:401.14
-Num Peaks:5
-276.1996 577083
-173.9875 190286
-259.1732 185986
-219.9931 123235
-175.9846 103674
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+249.2065 870529
+236.2377 351318
+334.2148 109039
+558.4213 75147
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 NAME:C428
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:386.89
-Num Peaks:5
-409.1498 1044921
-270.2069 357666
-293.1371 192542
-467.1531 159948
-318.0458 113186
+RETENTIONTIME:375.46
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+347.1338 3805562
+199.9883 3319070
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 NAME:C429
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:402.88
-Num Peaks:5
-283.1731 253211
-368.2435 202254
-360.109 90568
-526.3515 59694
-418.0045 36860
+RETENTIONTIME:393.44
+Num Peaks:5
+286.2615 188502
+412.1792 172265
+238.1054 67378
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 NAME:C430
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:412.41
-Num Peaks:5
-199.9757 537853
-272.1919 478359
-196.0698 85140
-429.1911 80801
-219.0478 60159
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 NAME:C431
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:407.84
-Num Peaks:5
-231.0999 1818844
-681.2396 691736
-195.102 673666
-540.2186 352819
-682.243 181132
+RETENTIONTIME:380.7
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+303.8841 2362820
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 NAME:C432
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:412.93
-Num Peaks:5
-326.2152 812761
-452.3287 736377
-151.1484 388284
-169.0926 232305
-255.1271 133082
+RETENTIONTIME:385.13
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+338.233 1498839
+299.1105 1171801
+431.2432 386336
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 NAME:C433
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
+RETENTIONTIME:375.41
+Num Peaks:5
+273.2218 2054613
+371.189 469874
+509.2001 202270
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+
+NAME:C434
+IONMODE:Negative
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+RETENTIONTIME:375.69
+Num Peaks:5
+170.4696 1514883
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+
+NAME:C435
+IONMODE:Negative
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+RETENTIONTIME:373.73
+Num Peaks:5
+589.3028 506531
+256.1912 140176
+590.3061 134506
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+
+NAME:C436
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:367.71
+Num Peaks:5
+299.1394 1499505
+369.1733 531782
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+
+NAME:C437
+IONMODE:Negative
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+RETENTIONTIME:363.87
+Num Peaks:5
+466.3168 1030473
+412.285 546568
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+
+NAME:C438
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
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+Num Peaks:5
+159.1171 3302994
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+
+NAME:C439
+IONMODE:Negative
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+Num Peaks:5
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+
+NAME:C440
+IONMODE:Negative
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+Num Peaks:4
+303.884 2964580
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+
+NAME:C441
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
 RETENTIONTIME:166.86
 Num Peaks:4
-158.9616 35673671
-303.8841 9799754
-275.8892 4523380
-176.9722 3687138
-
-NAME:C434
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:99.31
-Num Peaks:4
-312.1168 1298526
-372.1588 1064551
-354.1273 895090
-406.1643 453200
-
-NAME:C435
+158.9616 35773205
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+NAME:C442
+IONMODE:Negative
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+Num Peaks:4
+128.9611 34521697
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+NAME:C443
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:4.2
+Num Peaks:4
+116.9721 3855443
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+NAME:C444
+IONMODE:Negative
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+Num Peaks:4
+182.9738 66201810
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+NAME:C445
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
 RETENTIONTIME:11.54
 Num Peaks:4
-152.9952 4826663
-170.4696 1428927
-408.7877 810695
-234.9475 667832
-
-NAME:C436
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-1004.6758 224273
-
-NAME:C667
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-313.1431 629081
-315.2322 528083
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-
-NAME:C668
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-758.5685 32055831
-806.5692 13770807
-784.5835 9419162
-
-NAME:C669
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-1210.755 792386
-197.0965 169562
-1129.5699 118375
-
-NAME:C670
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-Num Peaks:3
-1038.6606 817055
-149.06 608646
-562.2762 256587
-
-NAME:C671
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-581.309 1685037
-568.1877 155333
-525.2792 150012
-
-NAME:C672
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-1037.6577 2376230
-1112.6762 1106307
-544.578 747913
-
-NAME:C673
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-266.6248 4168783
-437.349 210280
-956.5253 174014
-
-NAME:C674
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-1069.6256 417163
-517.7549 182490
-1050.6607 128164
-
-NAME:C675
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-396.3111 2759722
-397.3146 478714
-508.283 318299
-
-NAME:C676
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-522.3468 133186476
-1102.6325 885904
-599.3197 642198
-
-NAME:C677
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-438.1973 4917181
-439.2005 571392
-450.2987 425642
-
-NAME:C678
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-235.0695 776184
-210.1937 366173
-296.1941 61051
-
-NAME:C679
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-783.5723 11340254
-604.2972 2433639
-292.1368 206425
-
-NAME:C680
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-209.1904 3035486
-250.2171 424878
-935.6104 237059
-
-NAME:C681
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-611.1568 1437686
-584.221 810884
-533.285 553212
-
-NAME:C682
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-494.531 407289
-612.1603 335712
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-
-NAME:C683
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-269.983 225942
-1035.6399 202909
-793.9577 198449
-
-NAME:C684
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-785.5889 3311978
-186.1856 503503
-197.1541 183530
-
-NAME:C685
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-285.2039 250541
-286.1275 150673
-279.1933 55146
-
-NAME:C686
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-341.2114 704882
-585.2712 362403
-363.2897 118278
-
-NAME:C687
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-334.1417 169044
-555.1842 31333
-
-NAME:C688
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-561.3977 6815346
-487.3249 316854
-559.4513 84731
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-NAME:C689
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-275.1583 387566
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-
-NAME:C690
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-470.3964 1124087
-551.4726 260299
-463.1916 78631
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-NAME:C691
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-397.2013 350996
-372.2313 175376
-705.4782 80311
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-NAME:C692
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-512.4166 36313241
-86.0966 1594139
-558.3258 235081
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-NAME:C693
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-112.0181 14167240
-809.5883 12609973
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-NAME:C694
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-386.2962 916772
-776.5729 907037
-236.6508 381111
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-NAME:C695
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-502.3748 5192181
-737.5026 164837
-465.3102 122301
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-NAME:C696
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-375.2509 8953778
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-NAME:C697
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-NAME:C698
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-659.4069 596651
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-NAME:C699
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-249.0424 115367
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-NAME:C700
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-NAME:C701
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-
-NAME:C702
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-NAME:C703
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-NAME:C704
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-NAME:C705
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 SPECTRUMTYPE:Centroid
 RETENTIONTIME:521.58
 Num Peaks:3
-424.3639 1516991
-313.0332 1291138
-441.2738 1259360
-
-NAME:C706
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-Num Peaks:3
-668.4301 4482610
-681.9354 3207717
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-NAME:C707
-IONMODE:Negative
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-Num Peaks:3
-131.2164 1509210
-931.1167 1241070
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-NAME:C708
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-619.2932 3719041
-625.2991 2034237
-1218.8129 741360
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-NAME:C709
-IONMODE:Negative
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-Num Peaks:3
-527.3809 14100553
-552.8351 5830813
-1019.7044 2751006
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-NAME:C710
-IONMODE:Negative
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-Num Peaks:3
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-578.7923 2442243
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-NAME:C711
-IONMODE:Negative
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-NAME:C712
-IONMODE:Negative
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-369.1253 1354124
-332.3315 1345425
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-NAME:C713
-IONMODE:Negative
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-228.2326 8881482
-229.2359 917428
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-NAME:C714
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-NAME:C715
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-497.1365 3211797
-261.2218 532413
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 NAME:C716
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-807.5723 3678428
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 NAME:C717
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:466.15
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-654.8907 632011
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 NAME:C718
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-1175.2591 1385946
-1175.7629 1288874
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 NAME:C719
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:476.45
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-1032.6437 5536832
-307.15 1710053
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 NAME:C720
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:487.66
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-809.5882 11152347
-343.1544 737010
-528.8126 680448
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 NAME:C721
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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+NAME:C722
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 RETENTIONTIME:480.32
 Num Peaks:3
-537.3103 7570793
-1046.653 849477
-281.1569 750423
-
-NAME:C722
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:479.63
-Num Peaks:3
-1017.6884 104853285
-1056.6518 585262
-340.293 470630
-
-NAME:C723
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:490.26
-Num Peaks:3
-461.7777 290424
-308.2953 243103
-472.4004 162159
-
-NAME:C724
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:489.93
-Num Peaks:3
-421.233 4084539
-377.1624 822607
-374.2985 601115
-
-NAME:C725
-IONMODE:Negative
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-RETENTIONTIME:486.22
-Num Peaks:3
-1031.7046 1460230
-1050.6653 343446
-1049.6582 121197
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-NAME:C726
-IONMODE:Negative
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-RETENTIONTIME:480.65
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-280.6552 4697172
-204.1387 591193
-541.832 327950
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 NAME:C727
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:481.9
-Num Peaks:3
-572.3715 20023193
-111.0204 18317905
-1066.6888 1042487
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+649.4499 2519266
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 NAME:C728
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:478.25
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-1033.1449 2269349
-249.1854 1466681
-785.476 939038
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+111.5221 2607449
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 NAME:C729
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:332.54
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-619.7514 616699
-620.2531 149662
-646.7109 63389
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 NAME:C730
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:367.89
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-272.2095 2003655
-506.1497 1692923
-343.1357 60487
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 NAME:C731
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:368.2
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-505.1463 6425883
-351.1628 1034377
-508.1488 64974
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 NAME:C732
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:366.85
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-490.2079 1007651
-140.0264 574938
-489.1737 286203
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 NAME:C733
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:354.77
-Num Peaks:3
-190.0866 1643831
-591.3184 995027
-285.0326 310332
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 NAME:C734
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:354.68
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-430.332 799243
-307.2483 380890
-270.6119 92514
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 NAME:C735
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:354.21
-Num Peaks:3
-593.3344 455873
-504.1688 106359
-703.3591 73537
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 NAME:C736
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:384.08
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-119.0579 3709634
-398.3422 277827
-545.2686 246403
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 NAME:C737
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:379.75
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-777.6933 2888409
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 NAME:C738
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:373.59
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-589.3028 482833
-590.3061 114378
-482.239 55119
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 NAME:C739
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:372.59
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-301.253 839228
-256.1912 135239
-393.2848 31186
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 NAME:C740
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:375.43
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-548.189 1003390
-550.1893 115986
-483.138 112243
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 NAME:C741
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:381.33
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-264.1361 1316490
-347.222 679759
-383.1699 24947
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 NAME:C742
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:394.97
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-193.1421 301302
-462.3067 60141
-327.1418 53414
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 NAME:C743
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:387.83
-Num Peaks:3
-428.1636 275271
-410.153 78042
-389.4325 41459
-
-NAME:C744
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
 RETENTIONTIME:402.63
 Num Peaks:3
-317.0712 370134
-222.1255 92728
-363.0768 48933
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 NAME:C745
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:414.21
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-303.8841 2512372
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 NAME:C746
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:410.76
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-285.0728 2059272
-364.2487 86875
-198.0918 86679
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 NAME:C747
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:412.34
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-343.2631 2659535
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-226.1998 67897
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 NAME:C748
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:407.42
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-433.3147 11075487
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 NAME:C749
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
 RETENTIONTIME:402.48
 Num Peaks:3
-205.1227 808639
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