Mercurial > repos > recetox > ramclustr

changeset 12:f52181a205d3 draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ramclustr commit c562be4e9eb71470b480752aafe16722aee72bb1
author recetox
date Thu, 19 Jun 2025 07:59:00 +0000
parents da7722f665f4
children
files macros.xml ramclustr.xml test-data/test2_fill_xcms_2.msp test-data/test2_spec_abundance_xcms_2.tsv
diffstat 4 files changed, 10364 insertions(+), 10147 deletions(-) [+]
line wrap: on
line diff
--- a/macros.xml	Thu May 30 14:52:11 2024 +0000
+++ b/macros.xml	Thu Jun 19 07:59:00 2025 +0000
@@ -1,5 +1,5 @@
 <macros>
-    <token name="@TOOL_VERSION@">1.3.0</token>
+    <token name="@TOOL_VERSION@">1.3.1</token>
 
     <xml name="creator">
         <creator>
@@ -59,10 +59,8 @@
     </xml>
 
     <xml name="parameters_xcms">
-        <section name="xcms" title="Input MS Data as XCMS" expanded="true">
-            <param name="input_xcms" label="Input XCMS" type="data" format="rdata.xcms.fillpeaks"
-                   help="Grouped feature data for clustering." />
-        </section>
+        <param name="input_xcms" label="Input XCMS" type="data" format="rdata.xcms.fillpeaks,rdata.xcms.group"
+            help="Grouped feature data for clustering." />
     </xml>
 
     <xml name="parameters_recetox_aplcms">
--- a/ramclustr.xml	Thu May 30 14:52:11 2024 +0000
+++ b/ramclustr.xml	Thu Jun 19 07:59:00 2025 +0000
@@ -1,4 +1,4 @@
-<tool id="ramclustr" name="RAMClustR" version="@TOOL_VERSION@+galaxy7" profile="21.09">
+<tool id="ramclustr" name="RAMClustR" version="@TOOL_VERSION@+galaxy0" profile="23.0">
     <description>A feature clustering algorithm for non-targeted mass spectrometric metabolomics data.</description>
     <macros>
         <import>macros.xml</import>
@@ -15,11 +15,11 @@
 
     <requirements>
         <requirement type="package" version="@TOOL_VERSION@">r-ramclustr</requirement>
-        <requirement type="package" version="3.20.0">bioconductor-xcms</requirement>
-        <requirement type="package" version="9.0.0">r-arrow</requirement>
+        <requirement type="package" version="3.22.0">bioconductor-xcms</requirement>
+        <requirement type="package" version="19.0.1">r-arrow</requirement>
     </requirements>
 
-    <command detect_errors="exit_code"><![CDATA[
+    <command detect_errors="aggressive"><![CDATA[
         Rscript
             -e 'source("${__tool_directory__}/ramclustr_wrapper.R")'
             -e 'source("${ramclustr_method}")'
@@ -28,7 +28,7 @@
     <configfiles>
         <configfile name="ramclustr_method">
             #if $filetype.type_choice == "xcms":
-            obj = load("$filetype.xcms.input_xcms")
+            obj = load("$filetype.input_xcms")
             ramclustObj = RAMClustR::rc.get.xcms.data(
                 xcmsObj = xdata,
                 #if $extras.ExpDes:
@@ -122,7 +122,6 @@
                 linkage = "$clustering.linkage",
                 cor.method = "$filetype.required.cor_method",
                 rt.only.low.n = $extras.rt_only_low_n,
-                fftempdir = NULL,
             )
 
             #if $extras.quality_control == "TRUE":
@@ -177,21 +176,20 @@
     </inputs>
 
     <outputs>
-        <data label="Spec Abundance of ${on_string}" name="spec_abundance" format="tsv" />
+        <data label="Spec Abundance of ${on_string}" name="spec_abundance" format="tabular" />
         <expand macro="output_msp"/>
     </outputs>
 
     <tests>
-        <test expect_num_outputs="2"><!-- TEST 1 -->
-            <section name="filetype">
+        <!-- TEST 1 -->
+        <test expect_num_outputs="2">
+            <conditional name="filetype">
                 <param name="type_choice" value="xcms"/>
-                <section name="xcms">
-                    <param name="input_xcms" value="test1_xcmsObj_1.rdata.xcms.fillpeaks" ftype="rdata.xcms.fillpeaks"/>
-                </section>
+                <param name="input_xcms" value="test1_xcmsObj_1.rdata.xcms.fillpeaks" ftype="rdata.xcms.fillpeaks"/>
                 <section name="required">
                     <param name="maxt" value="259.8"/>
                 </section>
-            </section>
+            </conditional>
             <section name="msp_output_details">
                 <param name="mzdec" value="4"/>
             </section>
@@ -199,31 +197,33 @@
                 <param name="ExpDes" value="lc-ramclustr-define-experiment.csv" ftype="csv"/>
             </section>
             <output name="mass_spectra_merged" file="test1_fill_xcms_1.msp" ftype="msp"/>
-            <output name="spec_abundance" file="test1_spec_abundance_xcms_1.tsv" ftype="tsv" compare="sim_size" delta="100"/>
+            <output name="spec_abundance" file="test1_spec_abundance_xcms_1.tsv" ftype="tabular" compare="sim_size" delta="100"/>
         </test>
-        <test expect_num_outputs="2"><!-- TEST 2 -->
-            <section name="filetype">
+
+        <!-- TEST 2 -->
+        <test expect_num_outputs="2">
+            <conditional name="filetype">
                 <param name="type_choice" value="xcms"/>
-                <section name="xcms">
-                    <param name="input_xcms" value="test2_xcmsObj_2.rdata.xcms.fillpeaks" ftype="rdata.xcms.fillpeaks"/>
-                </section>
+                <param name="input_xcms" value="test2_xcmsObj_2.rdata.xcms.fillpeaks" ftype="rdata.xcms.fillpeaks"/>
                 <section name="required">
                     <param name="maxt" value="78.4"/>
                 </section>
-            </section>
+            </conditional>
             <section name="msp_output_details">
                 <param name="mzdec" value="4"/>
             </section>
             <section name="normalisation">
-                <section name="normalisation_method">
-                    <param name="batch_order_qc" value="test2_sample_metadata_xcms_2.csv" ftype="csv" />
-                </section>
+                <conditional name="normalisation_method">
+                    <param name="normalize" value="quantile"/>
+                </conditional>
             </section>
-            <output name="mass_spectra_merged" file="test2_fill_xcms_2.msp" ftype="msp" compare="sim_size" delta="100"/>
-            <output name="spec_abundance" file="test2_spec_abundance_xcms_2.tsv" ftype="tsv" compare="sim_size" delta="100"/>
+            <output name="mass_spectra_merged" file="test2_fill_xcms_2.msp" ftype="msp" compare="sim_size" delta="500"/>
+            <output name="spec_abundance" file="test2_spec_abundance_xcms_2.tsv" ftype="tabular" compare="sim_size" delta="500"/>
         </test>
-        <test expect_num_outputs="2"><!-- TEST 3 -->
-            <section name="filetype">
+
+        <!-- TEST 3 -->
+        <test expect_num_outputs="2">
+            <conditional name="filetype">
                 <param name="type_choice" value="csv"/>
                 <section name="ms_csv">
                     <param name="ms" value="test3_csv_test-input_1_2.csv" ftype="csv"/>
@@ -232,40 +232,44 @@
                     <param name="st" value="5.0"/>
                     <param name="maxt" value="1"/>
                 </section>
-            </section>
+            </conditional>
             <section name="performance">
                 <param name="blocksize" value="1000"/>
                 <param name="mult" value="1"/>
             </section>
             <output name="mass_spectra_merged" file="test3_spectra_csv_1.msp" ftype="msp"/>
-            <output name="spec_abundance" file="test3_spec_abundance_csv_1.tsv" ftype="tsv"/>
+            <output name="spec_abundance" file="test3_spec_abundance_csv_1.tsv" ftype="tabular"/>
         </test>
-        <test expect_num_outputs="2"><!-- TEST 4 -->
-            <section name="filetype">
+
+        <!-- TEST 4 -->
+        <test expect_num_outputs="2">
+            <conditional name="filetype">
                 <param name="type_choice" value="csv"/>
                 <section name="ms_csv">
                     <param name="ms" value="test3_csv_test-input_1_2.csv" ftype="csv"/>
                 </section>
-            </section>
+            </conditional>
             <output name="mass_spectra_merged" file="test4_spectra_csv_2.msp" ftype="msp" lines_diff="10"/>
         </test>
-        <test expect_num_outputs="2"><!-- TEST 5 -->
-            <section name="filetype">
+
+        <!-- TEST 5 -->
+        <test expect_num_outputs="2">
+            <conditional name="filetype">
                 <param name="type_choice" value="recetox-aplcms"/>
                 <section name="ms_dataframe">
                     <param name="ms1_featureDefinitions" value="test5_df_featureDefinitions_input.parquet" ftype="parquet"/>
                     <param name="ms1_featureValues" value="test5_df_featureValues_input.parquet" ftype="parquet"/>
                 </section>
-            </section>
+            </conditional>
             <output name="mass_spectra_merged" file="test5_spectra.msp" ftype="msp" lines_diff="10"/>
         </test>
-        <test expect_num_outputs="3"><!-- TEST 6 -->
-            <section name="filetype">
+
+        <!-- TEST 6 -->
+        <test expect_num_outputs="3">
+            <conditional name="filetype">
                 <param name="type_choice" value="xcms"/>
-                <section name="xcms">
-                    <param name="input_xcms" value="test6.fillpeaks" ftype="rdata.xcms.fillpeaks"/>
-                </section>
-            </section>
+                <param name="input_xcms" value="test6.fillpeaks" ftype="rdata.xcms.fillpeaks"/>
+            </conditional>
             <section name="msp_output_details">
                 <param name="mzdec" value="4"/>
             </section>
@@ -273,13 +277,13 @@
                 <param name="quality_control" value="TRUE"/>
             </section>
             <section name="filtering">
-                <section name="feature_filter_blanks">
+                <conditional name="feature_filter_blanks">
                     <param name="filter_blanks" value="TRUE"/>
                     <param name="blank_tag" value="Blanc"/>
-                </section>
-                <section name="feature_filter_cv">
+                </conditional>
+                <conditional name="feature_filter_cv">
                     <param name="filter_cv" value="TRUE"/>
-                </section>
+                </conditional>
             </section>
             <output name="mass_spectra_merged" file="test6_out.msp" ftype="msp"/>
             <output name="spec_abundance">
--- a/test-data/test2_fill_xcms_2.msp	Thu May 30 14:52:11 2024 +0000
+++ b/test-data/test2_fill_xcms_2.msp	Thu Jun 19 07:59:00 2025 +0000
@@ -1,11378 +1,11593 @@
 NAME:C001
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 NAME:C072
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:430.63
+RETENTIONTIME:44.74
 Num Peaks:12
-475.365 6098830
-476.3685 1777964
-378.2665 1190073
-332.0059 862983
-205.1955 720499
-422.3212 654380
-449.3492 305208
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 NAME:C073
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:503.72
+RETENTIONTIME:41.16
 Num Peaks:12
-429.3191 13264596
-385.2929 4608981
-590.4269 3391061
-327.2262 2657090
-591.4304 1019851
-595.3825 874074
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 NAME:C074
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:518.96
+RETENTIONTIME:35.76
 Num Peaks:12
-310.1624 170655153
-310.6641 53773566
-1075.1965 16288822
-813.0125 12679983
-330.6756 7915166
-301.1571 7910452
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 NAME:C075
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:487.97
+RETENTIONTIME:37.21
 Num Peaks:12
-806.5692 30129083
-483.3646 26217850
-395.2771 7534600
-365.1362 3299799
-288.1493 2990145
-528.3106 1757076
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-789.9893 253039
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+868.6713 261020
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 NAME:C076
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:381.92
+RETENTIONTIME:39.71
 Num Peaks:12
-430.2956 5626496
-448.3063 4250716
-412.285 3793773
-467.3203 2459295
-500.305 1742150
-520.2365 474371
-501.3083 459799
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+236.0219 539602
 
 NAME:C077
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:380.78
+RETENTIONTIME:571.31
 Num Peaks:12
-389.163 2721246
-151.0756 2125724
-626.3534 1619812
-391.1601 660055
-390.1664 623859
-627.3568 556693
-568.3485 166047
-152.079 82353
-266.1473 71536
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+715.0381 215246
+990.1917 193952
 
 NAME:C078
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:407.77
+RETENTIONTIME:569.08
 Num Peaks:12
-432.3113 46034005
-450.322 16527958
-416.3075 2485270
-321.2581 314310
-467.3487 165386
-544.2607 148847
-504.0007 112766
-253.6437 79832
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+710.4781 2035331
+711.4808 981566
 
 NAME:C079
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:407.86
+RETENTIONTIME:456.97
 Num Peaks:12
-737.6758 4550551
-313.2378 4522440
-223.0969 2326897
-434.3181 1664667
-473.3075 929145
-249.2065 864168
-488.278 166444
-502.2464 143343
-384.2903 85201
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+1091.1342 4655204
+1068.136 4419568
+539.3145 3951649
+539.816 1914319
+523.5297 777878
 
 NAME:C080
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:34.07
-Num Peaks:11
-110.0089 2308034
-151.0355 1834606
-128.0195 986600
-288.9225 430015
-230.8904 375279
-139.5313 233185
-125.0381 211488
-111.0097 205647
-348.0799 160713
-457.9614 113584
-102.9704 90175
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+998.6286 4400965
+1022.6294 3813911
+526.2773 1936422
+999.6316 902705
+1023.6326 859346
 
 NAME:C081
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:41.27
-Num Peaks:11
-120.0746 41624002
-205.0975 29632106
-175.0481 23014445
-257.1728 1528271
-850.6098 1382408
-503.8382 584210
-426.9314 387737
-906.5438 385647
-561.7965 309858
-414.1486 287632
-248.1486 244247
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+373.1463 728603
+416.3246 233281
+322.246 129468
+348.257 113249
+924.2605 61513
 
 NAME:C082
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:38.52
-Num Peaks:11
-320.9494 4298886
-164.0685 3689100
-616.5982 3379621
-318.908 2889470
-220.0303 2670229
-306.9653 2484958
-796.4416 2106577
-271.0437 1762861
-244.0796 1710700
-511.7998 398453
-393.885 329112
+RETENTIONTIME:424.93
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+368.2798 11168549
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+583.2558 455251
+458.3482 195138
+370.2864 181146
+554.2809 86494
+247.1019 78197
 
 NAME:C083
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:37.09
-Num Peaks:11
-442.723 11905041
-226.9519 11023433
-134.0191 2655037
-404.8218 2108834
-702.6011 1948521
-336.8345 1728608
-618.7769 1688920
-808.5344 1665704
-335.9171 1276830
-214.1417 1027823
-690.5749 804884
+RETENTIONTIME:513.57
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+268.6259 227735
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+509.2846 175182
+535.2321 119768
 
 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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-415.3211 121763
-368.1886 115030
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+1069.717 3591479
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+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
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+335.2432 162482
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+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
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+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
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+
+NAME:C089
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:465.87
+Num Peaks:11
+504.3094 15708076
+149.0236 13763580
+505.3127 4084509
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+1042.6341 1344281
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+
+NAME:C090
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:446.64
+Num Peaks:11
+357.2791 34415925
+376.2931 1422746
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+234.1623 475260
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+276.1276 68347
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+339.1231 59319
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+
+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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+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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+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
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+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
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+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
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+341.2478 155624
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+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
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-599.251 200800
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+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
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+122.949 1169816
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+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
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-550.1004 100361
-630.1555 88234
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+
+NAME:C100
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:40.61
+Num Peaks:10
+218.1391 10411192
+492.6502 9568897
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 NAME:C101
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:37.36
+RETENTIONTIME:37.33
 Num Peaks:10
-380.77 9153118
-460.7838 5015035
-326.8056 4292186
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-810.5316 2024831
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 NAME:C102
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:40.92
+RETENTIONTIME:36.47
 Num Peaks:10
-290.1391 21416369
-546.6152 10006900
-312.119 6230908
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 NAME:C103
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:38.73
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 Num Peaks:10
-198.8625 17769061
-148.9694 9598494
-269.1266 3391682
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 NAME:C104
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:38.39
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 Num Peaks:10
-219.0833 6591438
-260.8153 5306001
-94.0653 5120186
-137.0518 4594755
-436.8593 3880017
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 NAME:C105
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:599.77
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 Num Peaks:10
-794.6055 8459569
-756.5525 4177850
-795.6086 3257616
-496.3405 2556048
-284.2811 776396
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 NAME:C106
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:569.26
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 Num Peaks:10
-749.0237 11093312
-357.2465 5510395
-597.9026 4951725
-240.2407 3734212
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 NAME:C107
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:569.25
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 Num Peaks:10
-544.3904 3485236
-544.8923 2117072
-596.3887 1714033
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 NAME:C108
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:542.51
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 Num Peaks:10
-487.3614 911342
-531.3879 691924
-306.2795 520097
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 NAME:C109
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:422.13
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 Num Peaks:10
-299.2009 3633325
-331.2377 2001381
-254.2483 1305074
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 NAME:C110
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:427.31
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 Num Peaks:10
-357.2837 1273008
-238.1208 720123
-516.3094 687580
-368.1392 517489
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 NAME:C111
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:471.58
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 Num Peaks:10
-518.3227 235242301
-519.326 64379909
-1041.6891 25436383
-1042.6926 15077727
-1014.6584 11854280
-330.0402 6207551
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 NAME:C112
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:457.3
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 Num Peaks:10
-1067.1335 14202082
-1066.6321 12649421
-1067.6349 9502796
-806.9653 9073317
-1061.6563 6932121
-807.9677 4679039
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 NAME:C113
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:457.75
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 Num Peaks:10
-282.2795 24493153
-295.227 7486491
-277.2166 6264379
-558.2958 3074926
-354.2642 2284033
-296.2304 1177243
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 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
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+210.089 114532
 
 NAME:C115
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:437.88
-Num Peaks:10
-416.2154 14336602
-851.3968 4388056
-852.4001 2279840
-417.2184 1952086
-853.4029 592018
-255.5828 441840
-515.1372 346834
-904.4946 306009
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-244.0748 80958
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+273.1678 2080339
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+439.9883 267705
 
 NAME:C116
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:446.59
-Num Peaks:10
-496.3312 14278852
-517.3104 3795591
-521.3339 2719229
-375.2897 1212750
-275.6447 811722
-274.1273 777025
-234.1623 476057
-267.1413 452934
-276.1276 71747
-339.1231 58942
-
-NAME:C117
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:505.63
-Num Peaks:10
-546.4014 1954571
-402.3492 1906539
-732.5484 1748517
-551.3568 1456173
-547.4048 1239879
-529.3746 849372
-472.3276 427237
-516.3542 328894
-521.3096 129568
-548.4078 125781
-
-NAME:C118
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:518.99
-Num Peaks:10
-1049.7427 13239882
-1074.6949 12519686
-1075.6978 9622226
-320.1678 5981116
-330.0403 4668303
-553.3303 1511782
-281.6631 1432563
-298.6545 1351491
-812.5141 684378
-318.6692 679524
-
-NAME:C119
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:479.27
-Num Peaks:10
-289.143 32768163
-287.6437 7883354
-530.3248 4811900
-235.1696 4289264
-540.3675 3813223
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-531.3282 1184714
-491.1867 547385
-1068.7068 477544
-298.238 272307
-
-NAME:C120
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:481.66
-Num Peaks:10
-438.2984 20760007
-327.2322 15666638
-425.3459 11958452
-504.3453 7856113
-296.2446 2075359
-317.209 756237
-449.346 700151
-255.2323 366523
-441.3174 362948
-488.359 161157
-
-NAME:C121
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:330.47
-Num Peaks:10
-237.1174 2812302
-528.2809 1896791
-528.7823 874204
-723.0285 297763
-529.2838 289523
-718.8667 249663
-719.3681 180321
-510.2931 142868
-723.6971 99746
-620.7543 81305
-
-NAME:C122
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:341.78
-Num Peaks:10
-791.9988 2002347
-671.3299 436650
-670.9955 394163
-1006.4907 320354
-1005.9891 274538
-671.6642 252173
-1006.9919 161600
-867.4257 157298
-867.7596 107676
-671.998 72280
-
-NAME:C123
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:378.93
-Num Peaks:10
-287.1314 821378
-244.1912 659230
-226.1806 630483
-448.1559 456998
-629.3895 444040
-356.2436 412497
-252.1752 301902
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-
-NAME:C124
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:411.55
-Num Peaks:10
-342.2642 16900869
-386.2905 2448677
-287.0764 570744
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-325.2854 179086
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-541.1109 32808
-
-NAME:C125
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:106.66
-Num Peaks:9
-303.8841 6218730
-275.8892 4484811
-171.9933 2472967
-352.1658 2444689
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-
-NAME:C126
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:4.23
-Num Peaks:9
-99.5124 17870593
-143.9593 2286473
-118.9676 1538455
-183.9874 1469060
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-
-NAME:C127
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:39.87
-Num Peaks:9
-116.0708 86042331
-393.2099 13484898
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-438.2396 2183432
-304.9755 1528187
-
-NAME:C128
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
 RETENTIONTIME:45.38
 Num Peaks:9
-315.0803 139585372
-359.0441 30216126
-333.0523 1679674
-368.9999 1294920
-355.0343 1204933
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+NAME:C117
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+NAME:C118
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+NAME:C119
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+NAME:C120
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+NAME:C121
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+NAME:C122
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+NAME:C123
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+NAME:C124
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+NAME:C125
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+NAME:C126
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+NAME:C127
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 NAME:C129
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:43.11
+RETENTIONTIME:429.46
 Num Peaks:9
-100.0758 48307597
-152.0708 7744988
-350.9074 2325785
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 NAME:C130
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:36.79
+RETENTIONTIME:502.45
 Num Peaks:9
-394.7931 5596028
-570.7105 2544877
-470.8348 2171636
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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
-742.5747 4451771
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 NAME:C132
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:561.85
+RETENTIONTIME:485.88
 Num Peaks:9
-428.3739 18699671
-376.1936 10161719
-336.1707 5704580
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 NAME:C136
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 SPECTRUMTYPE:Centroid
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 NAME:C137
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 SPECTRUMTYPE:Centroid
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 SPECTRUMTYPE:Centroid
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 NAME:C140
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 SPECTRUMTYPE:Centroid
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 SPECTRUMTYPE:Centroid
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 NAME:C142
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 SPECTRUMTYPE:Centroid
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 NAME:C143
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 SPECTRUMTYPE:Centroid
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-NAME:C144
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-NAME:C145
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-NAME:C146
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-NAME:C147
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-NAME:C148
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-NAME:C149
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-NAME:C150
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-NAME:C151
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-NAME:C152
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-NAME:C153
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-NAME:C154
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-NAME:C155
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-NAME:C156
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-NAME:C157
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-295.2271 4420739
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-NAME:C158
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-NAME:C159
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-NAME:C160
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-NAME:C161
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-NAME:C162
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-NAME:C163
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-NAME:C164
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-NAME:C165
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-NAME:C166
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-NAME:C167
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-NAME:C168
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-NAME:C169
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-NAME:C170
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-NAME:C171
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-NAME:C172
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-NAME:C173
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 RETENTIONTIME:599.94
 Num Peaks:8
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 SPECTRUMTYPE:Centroid
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-NAME:C181
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-NAME:C182
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-317.0841 1620245
-286.2016 1530983
-
-NAME:C210
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:70.24
+315.0802 139863012
+316.0834 18113813
+177.0873 8713122
+245.1864 2916424
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+
+NAME:C190
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:41.18
+Num Peaks:7
+175.0481 24082563
+257.1728 1513343
+503.8382 553287
+228.0828 428006
+426.9314 371872
+414.1486 265684
+248.1486 226162
+
+NAME:C191
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:36.91
+Num Peaks:7
+206.8943 36570414
+516.7004 2291638
+804.4965 1492938
+335.0191 1050047
+292.1984 1006313
+700.5813 832777
+307.8951 294776
+
+NAME:C192
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:35.21
 Num Peaks:7
-293.0982 3286452938
-294.1016 336983682
-160.0607 96603158
-247.0929 53345847
-486.9614 18423201
-189.0873 13800510
-490.8179 172514
-
-NAME:C211
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:36.83
+488.8731 449500
+294.9393 341061
+336.1623 336775
+944.5084 287180
+840.6165 281237
+900.5731 151588
+1016.4903 108196
+
+NAME:C193
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:37.95
 Num Peaks:7
-280.8382 2452333
-396.744 2400456
-814.5253 1293581
-143.0732 944689
-169.0272 717511
-354.895 595466
-203.2235 401918
-
-NAME:C212
+204.0565 15177331
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+251.1371 2179307
+562.7583 1449705
+844.5015 777552
+339.9026 560717
+297.1537 438285
+
+NAME:C194
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
+RETENTIONTIME:38.43
+Num Peaks:7
+260.8153 5286099
+137.0518 4583109
+436.8593 3834311
+162.0505 3150310
+376.8665 1988935
+612.7313 1537451
+784.5724 338473
+
+NAME:C195
+IONMODE:Negative
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+RETENTIONTIME:39.42
+Num Peaks:7
+250.9205 5531366
+364.9528 3553393
+177.025 2195911
+411.8948 612221
+353.9361 575952
+274.9651 459391
+976.3305 455371
+
+NAME:C196
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
 RETENTIONTIME:37.11
 Num Peaks:7
-456.7 3355116
-458.6971 2823000
-420.8855 1457880
-277.0606 1323018
-460.6942 1061456
-221.0189 755389
-650.633 705472
-
-NAME:C213
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+420.8855 1442316
+277.0606 1328161
+460.6942 1079643
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+650.633 703231
+
+NAME:C197
+IONMODE:Negative
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+RETENTIONTIME:36.5
+Num Peaks:7
+140.9567 8397595
+544.7087 3115700
+668.604 1952978
+546.7427 1410846
+596.7138 828424
+718.6199 677082
+720.6168 454904
+
+NAME:C198
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
 RETENTIONTIME:41.36
 Num Peaks:7
-103.0392 7066531
-384.7275 3880249
-170.0607 3336895
-132.081 1950448
-501.9146 1164891
-115.0634 805878
-455.8912 468420
-
-NAME:C214
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:39.63
-Num Peaks:7
-370.7413 11408755
-177.0695 6110078
-349.942 2199839
-407.9006 1138849
-794.649 423775
-459.8772 376089
-517.8363 264733
-
-NAME:C215
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:39.42
-Num Peaks:7
-250.9205 5496536
-364.9528 3586541
-177.025 2224374
-411.8948 651586
-353.9361 611482
-274.9651 485227
-976.3305 477068
-
-NAME:C216
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:42.94
+103.0392 7198123
+384.7275 3901491
+170.0607 3352641
+132.081 1930280
+501.9146 1112033
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+455.8912 426558
+
+NAME:C199
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
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 Num Peaks:7
-896.362 1029943
-256.1103 789862
-902.5499 658608
-398.1536 591451
-464.8279 427226
-742.4546 266261
-862.5611 222857
-
-NAME:C217
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:34.97
+115.9643 12550200
+142.9622 2218994
+96.9611 1276764
+181.9886 1113160
+178.991 1028118
+109.5218 333300
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+
+NAME:C200
+IONMODE:Negative
+SPECTRUMTYPE:Centroid
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 Num Peaks:7
-98.9615 5111975
-774.6262 372211
-414.27 215249
-1072.4526 149502
-958.5309 146456
-956.5347 143235
-954.5365 117921
-
-NAME:C218
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:37.48
-Num Peaks:7
-440.7259 15064358
-402.8249 7396489
-98.0578 1162650
-491.8394 614368
-570.6198 348928
-858.6415 297466
-323.89 65578
-
-NAME:C219
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:37.13
-Num Peaks:7
-141.0656 13031438
-231.0551 5490476
-634.659 3374880
-978.3723 520226
-866.6142 377271
-968.3432 330175
-287.9966 196884
-
-NAME:C220
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+
+NAME:C201
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
 RETENTIONTIME:52.13
 Num Peaks:7
-131.93 45885279
-90.9034 20092920
-92.9005 6246085
-247.1445 1843988
-189.9594 905139
-240.0027 693053
-307.1003 85473
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+240.0027 657483
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+
+NAME:C202
+IONMODE:Negative
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+Num Peaks:7
+795.6086 3255018
+496.3405 2586351
+284.2811 850838
+613.4825 351600
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+
+NAME:C203
+IONMODE:Negative
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+Num Peaks:7
+782.5687 152635512
+783.5721 79534855
+807.5723 5148902
+791.5762 1462132
+685.4349 490426
+731.4912 338332
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+
+NAME:C204
+IONMODE:Negative
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+Num Peaks:7
+759.5718 129338366
+806.569 18946474
+733.5572 14012587
+818.6061 1585913
+833.587 681573
+755.538 680383
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+
+NAME:C205
+IONMODE:Negative
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+Num Peaks:7
+419.25 14992544
+478.3298 8743394
+145.1014 806159
+716.5518 417632
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+147.1171 237387
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+
+NAME:C206
+IONMODE:Negative
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+Num Peaks:7
+758.5684 73055528
+282.2795 34272045
+759.5718 33366217
+809.588 31361854
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+
+NAME:C207
+IONMODE:Negative
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+RETENTIONTIME:560.32
+Num Peaks:7
+536.4087 1925090
+281.2479 1718667
+282.222 371189
+315.2534 188885
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+447.7982 104037
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+
+NAME:C208
+IONMODE:Negative
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+Num Peaks:7
+182.9855 41105499
+365.1889 1541210
+367.1893 305068
+366.1923 223783
+444.3383 150934
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+
+NAME:C209
+IONMODE:Negative
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+Num Peaks:7
+808.585 45657322
+804.5512 28636691
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+658.5104 2191792
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+
+NAME:C210
+IONMODE:Negative
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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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+Num Peaks:7
+570.3558 44352332
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+NAME:C212
+IONMODE:Negative
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+Num Peaks:7
+678.4136 1003556
+1211.2588 468322
+1209.7504 424482
+938.5827 374000
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+NAME:C213
+IONMODE:Negative
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+Num Peaks:7
+1198.252 1248696
+1197.7502 1213213
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+416.331 965467
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+1199.2569 618254
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+NAME:C214
+IONMODE:Negative
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+1063.674 80299996
+566.3219 15058577
+524.3521 2099167
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+NAME:C215
+IONMODE:Negative
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+Num Peaks:7
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+NAME:C216
+IONMODE:Negative
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+NAME:C217
+IONMODE:Negative
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+Num Peaks:7
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+NAME:C218
+IONMODE:Negative
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+NAME:C219
+IONMODE:Negative
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+NAME:C220
+IONMODE:Negative
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+261.618 427069
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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
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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
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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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+411.3304 44139
 
 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
-765.0508 227399
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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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+171.0513 665138
+351.9908 382030
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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
-1056.0503 107355
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+776.5729 895892
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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
-576.8631 64165
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+595.3825 832639
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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
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-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
-642.3619 145417
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+375.162 1914642
+268.6439 1141980
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+485.3701 280803
 
 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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+367.2677 234960
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+541.1109 26207
 
 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
-520.7787 164641
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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
-117.07 226635
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+439.1464 1224191
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+440.1498 253050
 
 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
-1054.1731 122920
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 NAME:C239
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 SPECTRUMTYPE:Centroid
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 Num Peaks:7
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 NAME:C240
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 SPECTRUMTYPE:Centroid
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 Num Peaks:7
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 NAME:C241
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C242
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-1018.6918 59284099
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-
-NAME:C243
-IONMODE:Negative
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-
-NAME:C244
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-
-NAME:C245
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-
-NAME:C246
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-349.2587 720362
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-
-NAME:C247
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-186.032 319351
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-
-NAME:C248
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-
-NAME:C249
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-182.0968 1390455
-330.1503 582929
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-
-NAME:C250
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-646.4164 150594
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-
-NAME:C251
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-
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-341.2519 767232
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-479.5244 247045
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-445.3166 70423
-
-NAME:C253
-IONMODE:Negative
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 RETENTIONTIME:7.82
 Num Peaks:6
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-155.9748 3851923
-200.9961 2596637
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-
-NAME:C254
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-158.9863 53399757
-154.9672 29956916
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-
-NAME:C255
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-NAME:C256
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 IONMODE:Negative
 SPECTRUMTYPE:Centroid
 RETENTIONTIME:57.32
 Num Peaks:6
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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
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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
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 NAME:C259
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:43.85
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-417.0028 7273821
-456.9886 1659090
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 NAME:C260
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:37.74
-Num Peaks:6
-138.0528 2140314
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 NAME:C261
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:37.11
-Num Peaks:6
-392.7961 14755863
-506.7171 4622968
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 NAME:C262
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:29.76
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-98.5122 91882734
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 NAME:C263
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:72.68
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 NAME:C264
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C265
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C266
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C267
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:555.56
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 NAME:C268
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:562.59
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 NAME:C269
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 SPECTRUMTYPE:Centroid
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 RETENTIONTIME:563.24
 Num Peaks:6
-313.274 29804492
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-NAME:C270
-IONMODE:Negative
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-NAME:C271
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 SPECTRUMTYPE:Centroid
 RETENTIONTIME:564.81
 Num Peaks:6
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-NAME:C272
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-NAME:C273
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-NAME:C274
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 NAME:C275
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C276
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C277
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:568.77
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-690.0241 2182946
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-NAME:C278
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-NAME:C279
-IONMODE:Negative
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 RETENTIONTIME:532.02
 Num Peaks:6
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 NAME:C280
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-804.5512 27493919
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+806.5694 35005698
+659.5137 687325
+597.4579 153699
+100.957 131192
+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
+252.0507 214293
+385.1544 185182
 
 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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+406.7232 1431310
+440.2189 1296067
+413.7119 953839
+1003.6718 944161
+392.1159 458102
+284.2952 360178
 
 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
+995.6093 204725
+478.4879 161915
+473.1983 142535
 
 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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+287.6335 96297140
+806.9653 9166105
+1079.6353 8131630
+1061.6563 6992516
+1062.6595 4197168
+519.342 1368179
 
 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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+359.2859 763079
+331.2498 462747
+352.3213 103563
+278.1221 74768
+474.26 52063
+404.0419 24252
 
 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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+282.1312 4995793
+336.1968 836531
+231.2516 548198
+253.6317 391856
+429.3005 256964
+936.614 59901
 
 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
+468.7203 429033
+505.1085 382365
+478.2842 132894
+469.722 78474
 
 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
+326.1153 374249
+581.2995 197287
+652.2259 63358
 
 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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+381.2597 2280848
+268.2639 847403
+362.2459 658826
+427.2667 400459
+506.2652 193191
+617.3034 52524
 
 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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+Num Peaks:6
+434.3268 479240
+409.3428 272532
+365.2901 258892
+620.2639 200447
+413.3055 108227
+435.3307 89655
 
 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
+RETENTIONTIME:430.54
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+329.0055 29846493
+394.2897 4022232
+737.6202 1157897
+426.1134 507079
+418.9017 320019
+434.2449 122255
 
 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
+RETENTIONTIME:425.93
+Num Peaks:6
+209.0888 4507887
+383.2196 1606295
+311.2044 928991
+391.1571 81161
+137.3069 45805
+143.0494 40671
 
 NAME:C293
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:427.74
-Num Peaks:6
-237.1175 5995397
-367.1359 1975728
-389.1146 361848
-722.3296 191955
-289.1631 114069
-336.0452 76239
+RETENTIONTIME:427.06
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+237.1175 5994007
+367.1359 1961060
+288.1513 919242
+389.1146 338699
+722.3296 181755
+289.1631 109227
 
 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
+RETENTIONTIME:519.03
+Num Peaks:6
+310.1624 171732939
+526.3783 53086035
+312.0297 22758674
+547.3577 16785312
+353.0562 8050059
+548.361 2626302
 
 NAME:C295
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:466.24
-Num Peaks:6
-1031.1345 3666809
-1055.6403 1472118
-1056.6444 677699
-820.9811 236084
-473.9652 164203
-236.2224 93221
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+1049.7427 13070147
+1074.6949 12358525
+1075.6978 9502020
+320.1678 5958447
+553.3303 1509320
+281.6631 1454249
 
 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
+RETENTIONTIME:511.26
+Num Peaks:6
+228.2326 8607059
+530.343 2412030
+428.3648 2389407
+229.2359 992862
+579.1677 279714
+325.2933 186992
 
 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
-957.5282 96566
+RETENTIONTIME:524.84
+Num Peaks:6
+550.3881 20025353
+340.2849 3694659
+242.2482 1364305
+341.2882 811038
+299.2584 560300
+564.8407 246977
 
 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
+RETENTIONTIME:518.16
+Num Peaks:6
+930.6138 1686969
+380.225 1467200
+530.8101 1211710
+422.2551 960239
+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
+RETENTIONTIME:501.08
+Num Peaks:6
+759.5719 28501489
+469.3935 7881006
+430.3224 3112391
+263.1647 613018
+207.102 532707
+443.2986 121329
 
 NAME:C300
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:453.13
-Num Peaks:6
-361.274 2368868
-590.3223 2045695
-312.1351 1050693
-591.3257 458057
-582.3126 204844
-490.1739 149115
+RETENTIONTIME:512.96
+Num Peaks:6
+759.5718 29361687
+785.5892 11475249
+432.258 2801032
+805.5547 2409486
+331.2246 2122710
+332.2282 284624
 
 NAME:C301
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:451.55
-Num Peaks:6
-195.1019 1564711
-338.2774 801687
-534.7942 695519
-167.0706 436915
-546.7945 192974
-512.7649 122593
+RETENTIONTIME:506.61
+Num Peaks:6
+782.5687 341301434
+758.5685 86038199
+337.1577 578495
+477.2831 409284
+777.5775 197794
+737.5026 159815
 
 NAME:C302
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:453.98
-Num Peaks:6
-482.3247 99125241
-483.3281 25211788
-1025.6573 1363460
-1003.6629 758452
-537.2869 322206
-353.269 255807
+RETENTIONTIME:487.18
+Num Peaks:6
+783.5721 84691589
+809.5882 11212782
+506.3248 1135004
+343.1544 732574
+528.8126 672013
+1181.2774 225365
 
 NAME:C303
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:456.59
-Num Peaks:6
-542.3229 92655474
-543.3263 27223102
-300.29 17124924
-283.2828 5112365
-354.2853 3976319
-301.2933 3486815
+RETENTIONTIME:492.75
+Num Peaks:6
+688.5199 5577085
+645.498 3895432
+314.1471 1686440
+690.5263 362899
+273.2218 351812
+575.3185 162454
 
 NAME:C304
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:456.3
-Num Peaks:6
-1040.6768 92861462
-288.1352 25831495
-104.1071 9540399
-1085.6543 2185443
-130.209 1584037
-1047.6288 610305
+RETENTIONTIME:496.65
+Num Peaks:6
+673.421 981354
+415.2542 889136
+673.9228 568008
+297.1713 378856
+674.4249 285120
+723.5081 252813
 
 NAME:C305
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:447.47
-Num Peaks:6
-376.2931 1443085
-105.0701 1240475
-198.1856 416352
-497.7324 67677
-235.571 67674
-297.1853 52204
+RETENTIONTIME:477.07
+Num Peaks:6
+1162.7533 1912274
+1163.2561 1374343
+1175.2591 1361264
+1175.7629 1273965
+1174.7571 1167717
+267.1724 394752
 
 NAME:C306
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:441.14
-Num Peaks:6
-358.2825 3759604
-286.6257 3532959
-448.2182 899202
-290.1221 165836
-449.2214 150430
-647.3192 100060
+RETENTIONTIME:482.88
+Num Peaks:6
+573.375 5040585
+625.455 2073776
+417.3368 1584537
+130.7128 1304622
+380.2096 592114
+418.3403 373743
 
 NAME:C307
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:442.91
-Num Peaks:6
-183.0808 2689961
-509.336 2222363
-488.2465 516027
-383.2754 315043
-332.2424 79997
-463.1722 69539
+RETENTIONTIME:481.16
+Num Peaks:6
+550.8194 3108579
+522.5791 2636734
+1067.7016 1079215
+526.3674 942943
+523.1369 609710
+278.6385 263469
 
 NAME:C308
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:440.33
-Num Peaks:6
-184.0841 2918332
-299.1334 842844
-310.2356 342731
-241.1778 195419
-196.1417 69513
-192.1831 41338
+RETENTIONTIME:479.57
+Num Peaks:6
+1018.6918 62189667
+357.3002 8986876
+1044.6497 8703445
+339.2896 6417762
+1020.6977 3366869
+1046.1529 2878412
 
 NAME:C309
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:435.66
-Num Peaks:6
-335.0741 3090227
-264.2691 2482307
-265.2724 400355
-522.2425 290669
-354.2465 217974
-391.157 38029
+RETENTIONTIME:485.28
+Num Peaks:6
+703.5746 6066010
+679.923 4376454
+1213.7814 261400
+576.7771 208940
+133.9028 181051
+417.2278 80233
 
 NAME:C310
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:437.75
-Num Peaks:6
-490.2914 4694402
-262.6371 350971
-455.1661 186993
-476.7386 182209
-327.1375 116932
-571.7663 66729
+RETENTIONTIME:500.42
+Num Peaks:6
+468.3901 29939863
+475.2332 686437
+208.0697 379282
+235.1261 236075
+378.2642 160561
+677.2532 73203
 
 NAME:C311
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:441.98
-Num Peaks:6
-519.3285 9507191
-513.3188 4765602
-263.2222 188680
-302.6445 177012
-608.2212 110726
-225.0325 56842
+RETENTIONTIME:500.7
+Num Peaks:6
+550.469 905020
+445.2932 276699
+180.0384 179008
+497.3961 139257
+190.0503 77709
+253.145 77552
 
 NAME:C312
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:446.46
-Num Peaks:6
-574.3078 164242
-261.1855 87773
-593.3044 68465
-677.9075 57672
-652.1839 56660
-334.6287 52711
+RETENTIONTIME:498.98
+Num Peaks:6
+539.4166 4754424
+86.0966 1589411
+531.2964 945511
+255.2323 574287
+558.3258 232913
+476.2368 131498
 
 NAME:C313
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:440.65
-Num Peaks:6
-288.2538 2418724
-277.2166 1677212
-412.306 387895
-289.2571 352651
-317.2296 286708
-724.4391 61203
+RETENTIONTIME:481.54
+Num Peaks:6
+438.2984 19436748
+289.6604 2248139
+546.3447 1793255
+426.3492 1298284
+317.209 793024
+441.3174 404567
 
 NAME:C314
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:501.97
-Num Peaks:6
-537.3756 1826127
-452.3406 1309850
-390.3218 837865
-475.3518 262896
-312.2537 122324
-507.4458 50898
+RETENTIONTIME:482.61
+Num Peaks:6
+425.3459 11943023
+504.3453 7789394
+560.3114 2350611
+550.4747 1883161
+255.2323 389401
+488.359 186684
 
 NAME:C315
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:499.21
-Num Peaks:6
-371.228 1499864
-152.0071 180429
-727.4601 134176
-443.2986 124528
-684.4361 61836
-178.1311 55647
+RETENTIONTIME:480.48
+Num Peaks:6
+1045.6522 6174482
+797.9833 4024603
+448.3427 3450501
+1040.6746 1867491
+266.2564 614193
+1060.162 383861
 
 NAME:C316
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:499.26
-Num Peaks:6
-587.3584 924576
-722.5047 911012
-557.8243 427926
-297.1713 387999
-604.8928 314839
-723.5081 259900
+RETENTIONTIME:487.97
+Num Peaks:6
+806.5692 30124555
+784.5831 28367996
+288.1493 3001730
+105.0337 571577
+366.1396 464220
+777.5758 277094
 
 NAME:C317
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:503.92
-Num Peaks:6
-400.3425 39502674
-536.3722 6148864
-381.3408 797962
-408.3404 576180
-820.5996 356985
-342.27 220188
+RETENTIONTIME:486.69
+Num Peaks:6
+365.1362 3304409
+528.3106 1760898
+543.3162 1479110
+1050.6653 356399
+789.9893 278268
+1049.6582 135729
 
 NAME:C318
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:506.99
-Num Peaks:6
-784.5827 54474690
-420.7643 18692009
-483.3282 9595252
-401.3459 6799212
-503.3782 1226230
-268.264 656252
+RETENTIONTIME:489.86
+Num Peaks:6
+395.2771 7525329
+253.2531 632564
+437.207 225604
+223.1164 139163
+353.0813 100263
+916.6244 93733
 
 NAME:C319
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:500.51
-Num Peaks:6
-355.2846 19730287
-285.1706 8650270
-121.0286 4029859
-454.3745 271334
-519.3783 259375
-687.2818 92726
+RETENTIONTIME:491.09
+Num Peaks:6
+399.251 20827516
+356.288 11141285
+336.1291 634278
+412.2487 414180
+299.1622 310927
+359.0693 236993
 
 NAME:C320
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:496.63
-Num Peaks:6
-556.4423 29052676
-583.4422 3645256
-532.3385 3155900
-602.4751 1152170
-570.4218 562765
-638.5201 198246
+RETENTIONTIME:405.82
+Num Peaks:6
+330.2643 2980166
+331.2676 542076
+182.1179 402606
+147.0574 368966
+479.2755 187427
+293.2844 68075
 
 NAME:C321
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:499.62
-Num Peaks:6
-111.0204 12132063
-496.3931 1526878
-280.1628 1298906
-423.147 431645
-381.121 288996
-180.0384 171414
+RETENTIONTIME:402.19
+Num Peaks:6
+583.2558 5160614
+584.2593 1823936
+558.3178 542130
+585.2616 329221
+583.7575 311415
+259.6663 138843
 
 NAME:C322
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:499.54
-Num Peaks:6
-513.42 10784339
-557.4457 8901350
-606.3916 656233
-594.4948 458898
-476.2368 133981
-515.4255 78348
+RETENTIONTIME:403.54
+Num Peaks:6
+296.2305 1755832
+272.1286 715932
+291.1959 701525
+327.217 383339
+199.1333 131467
+348.2749 53190
 
 NAME:C323
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:522.46
-Num Peaks:6
-336.3265 6335982
-337.3298 1153779
-211.2061 407366
-441.7744 349296
-303.2534 194300
-403.2848 117278
+RETENTIONTIME:408.39
+Num Peaks:6
+313.2378 4548572
+737.6758 4480941
+434.3181 1675178
+473.3075 986008
+488.278 188311
+384.2903 95888
 
 NAME:C324
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:519.17
-Num Peaks:6
-526.3783 53473216
-311.1662 8431578
-452.3742 2067822
-735.1064 500093
-521.1757 399959
-1045.7207 264404
+RETENTIONTIME:413.24
+Num Peaks:6
+560.335 7182494
+359.2221 2074232
+647.2349 735961
+616.1767 112727
+198.0918 89531
+478.1978 82077
 
 NAME:C325
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:509.45
-Num Peaks:6
-464.3067 1435516
-423.2521 828858
-305.269 704558
-278.2694 154127
-360.2934 122414
-262.2462 112492
+RETENTIONTIME:382.87
+Num Peaks:6
+272.0671 582687
+646.4164 132465
+294.1856 113164
+382.6685 85387
+612.3822 46301
+383.1699 21249
 
 NAME:C326
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:472.7
-Num Peaks:6
-296.1467 134142733
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 SPECTRUMTYPE:Centroid
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 NAME:C372
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-
-NAME:C373
-IONMODE:Negative
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-
-NAME:C374
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-
-NAME:C375
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-
-NAME:C376
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-
-NAME:C377
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-
-NAME:C378
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-
-NAME:C379
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 RETENTIONTIME:544.92
 Num Peaks:5
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 NAME:C380
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C381
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C382
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C383
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C384
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C385
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C386
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C387
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C388
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-287.1348 6556061
-819.4671 4938884
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-
-NAME:C389
-IONMODE:Negative
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-NAME:C390
-IONMODE:Negative
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-NAME:C391
-IONMODE:Negative
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-RETENTIONTIME:451.84
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-NAME:C392
-IONMODE:Negative
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 RETENTIONTIME:455.27
 Num Peaks:5
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 NAME:C393
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:438.07
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-470.3152 3921800
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 NAME:C394
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:435.17
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-580.2969 1247734
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 NAME:C395
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C396
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:446.81
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 NAME:C397
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:445.54
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-253.2166 378947
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 NAME:C398
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:445.72
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 NAME:C399
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-424.3637 17443277
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 NAME:C400
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-468.3901 30438661
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 NAME:C401
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:503.51
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-407.3371 2863936
-506.4424 779151
-364.3143 408340
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 NAME:C402
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:519.72
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-104.1071 15143325
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 NAME:C403
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:522.64
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-680.4291 21969808
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 NAME:C404
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:524.75
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-550.3881 20426468
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 NAME:C405
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:512.65
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 NAME:C406
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:461.83
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-562.2981 782112
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 NAME:C407
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:467.91
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 NAME:C408
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-1013.6548 21840814
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 NAME:C409
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-312.0297 30552599
-295.1491 9148313
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 NAME:C410
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:481.18
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-796.9808 7841258
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 NAME:C411
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:494.91
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-510.3563 162397487
-605.4244 3708251
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 NAME:C412
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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+IONMODE:Negative
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 RETENTIONTIME:488.33
 Num Peaks:5
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-NAME:C413
-IONMODE:Negative
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-NAME:C414
-IONMODE:Negative
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-RETENTIONTIME:491.34
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-NAME:C415
-IONMODE:Negative
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-234.6244 1782289
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-NAME:C416
-IONMODE:Negative
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-NAME:C417
-IONMODE:Negative
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 NAME:C418
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:489.51
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-784.5831 28061233
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 NAME:C419
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 SPECTRUMTYPE:Centroid
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 SPECTRUMTYPE:Centroid
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 SPECTRUMTYPE:Centroid
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 SPECTRUMTYPE:Centroid
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 SPECTRUMTYPE:Centroid
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 SPECTRUMTYPE:Centroid
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 SPECTRUMTYPE:Centroid
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 SPECTRUMTYPE:Centroid
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 SPECTRUMTYPE:Centroid
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 NAME:C430
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 SPECTRUMTYPE:Centroid
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 NAME:C431
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 NAME:C432
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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 SPECTRUMTYPE:Centroid
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-NAME:C434
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 SPECTRUMTYPE:Centroid
 RETENTIONTIME:37.19
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-NAME:C442
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 SPECTRUMTYPE:Centroid
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 RETENTIONTIME:480.32
 Num Peaks:3
-537.3103 7570793
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-
-NAME:C722
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-1017.6884 104853285
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-
-NAME:C723
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-461.7777 290424
-308.2953 243103
-472.4004 162159
-
-NAME:C724
-IONMODE:Negative
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-Num Peaks:3
-421.233 4084539
-377.1624 822607
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-
-NAME:C725
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-1031.7046 1460230
-1050.6653 343446
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-
-NAME:C726
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-541.832 327950
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 NAME:C727
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-572.3715 20023193
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 NAME:C728
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-1033.1449 2269349
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 NAME:C729
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-619.7514 616699
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 NAME:C730
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-272.2095 2003655
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 NAME:C731
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-505.1463 6425883
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 NAME:C732
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-490.2079 1007651
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 NAME:C733
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-190.0866 1643831
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 NAME:C734
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-430.332 799243
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 NAME:C735
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-593.3344 455873
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 NAME:C736
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-119.0579 3709634
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-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
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-301.253 839228
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 NAME:C740
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:375.43
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-548.189 1003390
-550.1893 115986
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 NAME:C741
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-264.1361 1316490
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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
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 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
-301.2853 175235
-297.6467 69785
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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
-453.7857 1643279
-226.1998 67897
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 NAME:C748
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:407.42
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-433.3147 11075487
-352.2251 1582355
-503.2341 169314
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 NAME:C749
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
 RETENTIONTIME:402.48
 Num Peaks:3
-205.1227 808639
-213.6009 281732
-421.1444 57374
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 NAME:C750
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
-RETENTIONTIME:403.78
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-272.1286 650102
-199.1333 113659
-348.2749 41146
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 NAME:C751
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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+NAME:C755
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 RETENTIONTIME:412.18
 Num Peaks:3
-451.3254 5256842
-346.2414 324610
-303.0795 299008
-
-NAME:C752
-IONMODE:Negative
-SPECTRUMTYPE:Centroid
-RETENTIONTIME:416.16
-Num Peaks:3
-378.2408 5718035
-463.2333 1223719
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-
-NAME:C753
-IONMODE:Negative
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-RETENTIONTIME:396.48
-Num Peaks:3
-329.2519 1118884
-602.2699 356505
-603.2729 46931
-
-NAME:C754
-IONMODE:Negative
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-RETENTIONTIME:392.52
-Num Peaks:3
-418.2132 124762
-238.1054 59006
-483.3538 29116
-
-NAME:C755
-IONMODE:Negative
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-Num Peaks:3
-107.0493 1470178
-266.1949 51182
-164.1155 43022
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 NAME:C756
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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-805.0592 2821730
-829.5714 1624309
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 NAME:C757
 IONMODE:Negative
 SPECTRUMTYPE:Centroid
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+NAME:C758
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+NAME:C760
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 RETENTIONTIME:304.32
 Num Peaks:3
-186.9566 18862365
-275.8892 7885337
-176.9722 5533009
-
-NAME:C758
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-RETENTIONTIME:279.07
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-186.9566 11587717
-149.9563 3896609
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-
-NAME:C759
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-171.9933 4544266
-199.9883 2753855
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-
-NAME:C760
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-130.0653 4493947
-176.0709 2296213
-131.0687 62885
-
-NAME:C761
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-171.9933 7208664
-176.9722 4008045
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-
-NAME:C762
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 IONMODE:Negative
 SPECTRUMTYPE:Centroid
 RETENTIONTIME:176.51
 Num Peaks:2
-467.8018 2232229
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-
-NAME:C763
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 IONMODE:Negative
 SPECTRUMTYPE:Centroid
 RETENTIONTIME:162.12
 Num Peaks:2
-156.9663 2948552
-372.1588 536109
-
-NAME:C764
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-467.8017 1881433
-286.2016 570872
-
-NAME:C765
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-199.9883 2829647
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-
-NAME:C766
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-158.9616 38085216
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-
-NAME:C767
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-293.0983 299235257
-315.0802 7932045
-
-NAME:C768
-IONMODE:Negative
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-293.0983 324355473
-315.0802 14669059
-
-NAME:C769
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-347.0151 8818502
-314.1582 496496
-
-NAME:C770
-IONMODE:Negative
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-NAME:C771
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 SPECTRUMTYPE:Centroid
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 IONMODE:Negative
 SPECTRUMTYPE:Centroid
 RETENTIONTIME:323.32
 Num Peaks:2
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-NAME:C899
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-NAME:C900
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-
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+
--- a/test-data/test2_spec_abundance_xcms_2.tsv	Thu May 30 14:52:11 2024 +0000
+++ b/test-data/test2_spec_abundance_xcms_2.tsv	Thu Jun 19 07:59:00 2025 +0000
@@ -1,6 +1,6 @@
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